NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
623964 |
5oay   |
34153 | cing | 2-parsed | STAR | entry | full | 409 |
data_5oay_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_5oay
_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_5oay 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_5oay
_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 5oay "Master copy" parsed_5oay
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_5oay
_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 5oay.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_5oay 1
1 5oay.mr . . XPLOR/CNS 2 distance "hydrogen bond" simple 34 parsed_5oay 1
1 5oay.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 158 parsed_5oay 1
1 5oay.mr . . XPLOR/CNS 4 distance "general distance" simple 32 parsed_5oay 1
1 5oay.mr . . XPLOR/CNS 5 distance NOE simple 185 parsed_5oay 1
1 5oay.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_5oay 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_5oay
_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 SIGNALING PROTEIN 25-JUN-17 5OAY
*TITLE M. TUBERCULOSIS [4FE-4S] PROTEIN WHIB1 IS A FOUR-HELIX BUNDLE THAT
*TITLE 2 FORMS A NO-SENSITIVE COMPLEX WITH SIGMAA AND REGULATES THE MAJOR
*TITLE 3 VIRULENCE FACTOR ESX-1
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: TRANSCRIPTIONAL REGULATOR WHIB1;
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES;
*COMPND 5 OTHER_DETAILS: THE SEQUENCE PROVIDED BEGINS 9 RESIDUES BEFORE THE
*COMPND 6 START OF THE FOLDED PROTEIN
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCC 25618 /
*SOURCE 3 H37RV);
*SOURCE 4 ORGANISM_TAXID: 83332;
*SOURCE 5 GENE: WHIB1, RV3219;
*SOURCE 6 EXPRESSION_SYSTEM: MYCOBACTERIUM SMEGMATIS;
*SOURCE 7 EXPRESSION_SYSTEM_TAXID: 1772
*KEYWDS NITRIC OXIDE, SIGMAA, IRON-SULFUR, TUBERCULOSIS, WBL PROTEIN,
*KEYWDS 2 SIGNALING PROTEIN
*EXPDTA SOLUTION NMR
*NUMMDL 10
*AUTHOR M.P.WILLIAMSON,J.GREEN,A.M.HOUNSLOW
*REVDAT 1 03-JAN-18 5OAY 0
;
save_
save_CNS/XPLOR_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_5oay
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 2
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . parsed_5oay 1
2 1 . . . parsed_5oay 1
3 1 . . . parsed_5oay 1
4 1 . . . parsed_5oay 1
5 1 . . . parsed_5oay 1
6 1 . . . parsed_5oay 1
7 1 . . . parsed_5oay 1
8 1 . . . parsed_5oay 1
9 1 . . . parsed_5oay 1
10 1 . . . parsed_5oay 1
11 1 . . . parsed_5oay 1
12 1 . . . parsed_5oay 1
13 1 . . . parsed_5oay 1
14 1 . . . parsed_5oay 1
15 1 . . . parsed_5oay 1
16 1 . . . parsed_5oay 1
17 1 . . . parsed_5oay 1
18 1 . . . parsed_5oay 1
19 1 . . . parsed_5oay 1
20 1 . . . parsed_5oay 1
21 1 . . . parsed_5oay 1
22 1 . . . parsed_5oay 1
23 1 . . . parsed_5oay 1
24 1 . . . parsed_5oay 1
25 1 . . . parsed_5oay 1
26 1 . . . parsed_5oay 1
27 1 . . . parsed_5oay 1
28 1 . . . parsed_5oay 1
29 1 . . . parsed_5oay 1
30 1 . . . parsed_5oay 1
31 1 . . . parsed_5oay 1
32 1 . . . parsed_5oay 1
33 1 . . . parsed_5oay 1
34 1 . . . parsed_5oay 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 . . . . . . . . . 21 . O parsed_5oay 1
1 1 2 . . . . . . . . . 25 . N parsed_5oay 1
2 1 1 . . . . . . . . . 22 . O parsed_5oay 1
2 1 2 . . . . . . . . . 26 . N parsed_5oay 1
3 1 1 . . . . . . . . . 23 . O parsed_5oay 1
3 1 2 . . . . . . . . . 27 . N parsed_5oay 1
4 1 1 . . . . . . . . . 24 . O parsed_5oay 1
4 1 2 . . . . . . . . . 28 . N parsed_5oay 1
5 1 1 . . . . . . . . . 25 . O parsed_5oay 1
5 1 2 . . . . . . . . . 29 . N parsed_5oay 1
6 1 1 . . . . . . . . . 26 . O parsed_5oay 1
6 1 2 . . . . . . . . . 30 . N parsed_5oay 1
7 1 1 . . . . . . . . . 27 . O parsed_5oay 1
7 1 2 . . . . . . . . . 31 . N parsed_5oay 1
8 1 1 . . . . . . . . . 28 . O parsed_5oay 1
8 1 2 . . . . . . . . . 32 . N parsed_5oay 1
9 1 1 . . . . . . . . . 45 . O parsed_5oay 1
9 1 2 . . . . . . . . . 49 . N parsed_5oay 1
10 1 1 . . . . . . . . . 46 . O parsed_5oay 1
10 1 2 . . . . . . . . . 50 . N parsed_5oay 1
11 1 1 . . . . . . . . . 47 . O parsed_5oay 1
11 1 2 . . . . . . . . . 51 . N parsed_5oay 1
12 1 1 . . . . . . . . . 48 . O parsed_5oay 1
12 1 2 . . . . . . . . . 52 . N parsed_5oay 1
13 1 1 . . . . . . . . . 49 . O parsed_5oay 1
13 1 2 . . . . . . . . . 53 . N parsed_5oay 1
14 1 1 . . . . . . . . . 50 . O parsed_5oay 1
14 1 2 . . . . . . . . . 54 . N parsed_5oay 1
15 1 1 . . . . . . . . . 51 . O parsed_5oay 1
15 1 2 . . . . . . . . . 55 . N parsed_5oay 1
16 1 1 . . . . . . . . . 52 . O parsed_5oay 1
16 1 2 . . . . . . . . . 56 . N parsed_5oay 1
17 1 1 . . . . . . . . . 53 . O parsed_5oay 1
17 1 2 . . . . . . . . . 57 . N parsed_5oay 1
18 1 1 . . . . . . . . . 54 . O parsed_5oay 1
18 1 2 . . . . . . . . . 58 . N parsed_5oay 1
19 1 1 . . . . . . . . . 63 . O parsed_5oay 1
19 1 2 . . . . . . . . . 67 . N parsed_5oay 1
20 1 1 . . . . . . . . . 64 . O parsed_5oay 1
20 1 2 . . . . . . . . . 68 . N parsed_5oay 1
21 1 1 . . . . . . . . . 65 . O parsed_5oay 1
21 1 2 . . . . . . . . . 69 . N parsed_5oay 1
22 1 1 . . . . . . . . . 66 . O parsed_5oay 1
22 1 2 . . . . . . . . . 70 . N parsed_5oay 1
23 1 1 . . . . . . . . . 67 . O parsed_5oay 1
23 1 2 . . . . . . . . . 71 . N parsed_5oay 1
24 1 1 . . . . . . . . . 68 . O parsed_5oay 1
24 1 2 . . . . . . . . . 72 . N parsed_5oay 1
25 1 1 . . . . . . . . . 69 . O parsed_5oay 1
25 1 2 . . . . . . . . . 73 . N parsed_5oay 1
26 1 1 . . . . . . . . . 84 . O parsed_5oay 1
26 1 2 . . . . . . . . . 88 . N parsed_5oay 1
27 1 1 . . . . . . . . . 85 . O parsed_5oay 1
27 1 2 . . . . . . . . . 89 . N parsed_5oay 1
28 1 1 . . . . . . . . . 86 . O parsed_5oay 1
28 1 2 . . . . . . . . . 90 . N parsed_5oay 1
29 1 1 . . . . . . . . . 87 . O parsed_5oay 1
29 1 2 . . . . . . . . . 91 . N parsed_5oay 1
30 1 1 . . . . . . . . . 88 . O parsed_5oay 1
30 1 2 . . . . . . . . . 92 . N parsed_5oay 1
31 1 1 . . . . . . . . . 89 . O parsed_5oay 1
31 1 2 . . . . . . . . . 93 . N parsed_5oay 1
32 1 1 . . . . . . . . . 90 . O parsed_5oay 1
32 1 2 . . . . . . . . . 94 . N parsed_5oay 1
33 1 1 . . . . . . . . . 91 . O parsed_5oay 1
33 1 2 . . . . . . . . . 95 . N parsed_5oay 1
34 1 1 . . . . . . . . . 92 . O parsed_5oay 1
34 1 2 . . . . . . . . . 96 . N parsed_5oay 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
2 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
3 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
4 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
5 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
6 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
7 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
8 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
9 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
10 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
11 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
12 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
13 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
14 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
15 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
16 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
17 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
18 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
19 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
20 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
21 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
22 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
23 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
24 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
25 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
26 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
27 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
28 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
29 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
30 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
31 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
32 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
33 1 . . . . . 2.9 2.7 3.1 parsed_5oay 1
34 1 . . . . . 2.9 2.7 3.1 parsed_5oay 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 "Hydrogen bonds for helix 21 to 32" 2 1 4 2 parsed_5oay 1
2 "Hydrogen bonds for helix 45 to 58" 13 1 15 2 parsed_5oay 1
3 "Hydrogen bonds for helix 63 to 73" 26 1 28 2 parsed_5oay 1
4 "Hydrogen bonds for helix 84 to 96" 36 1 38 2 parsed_5oay 1
stop_
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1 "# Restraints file 1: hbond.tbl" 1 1 1 30 parsed_5oay 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_5oay
_Torsion_angle_constraint_list.ID 1
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.7 -64.1 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_5oay 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.8 -58.2 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_5oay 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.0 -61.4 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_5oay 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.5 -60.3 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_5oay 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.5 -63.7 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_5oay 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -112.7 -95.7 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_5oay 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.3 -54.5 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_5oay 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.6 -54.0 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_5oay 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.5 -84.3 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_5oay 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -116.4 -83.6 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_5oay 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -111.9 -71.1 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_5oay 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.8 -52.8 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_5oay 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.8 -58.6 . . 34 . C . 35 . N . 35 . CA . 35 . C parsed_5oay 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -89.7 -64.3 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_5oay 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.7 -87.9 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_5oay 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -131.3 -83.3 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_5oay 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.8 -59.8 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_5oay 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -101.4 -64.2 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_5oay 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -122.8 -91.2 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_5oay 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -167.7 -99.9 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_5oay 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -66.3 -50.9 . . 44 . C . 45 . N . 45 . CA . 45 . C parsed_5oay 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.5 -63.7 . . 45 . C . 46 . N . 46 . CA . 46 . C parsed_5oay 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.6 -64.4 . . 46 . C . 47 . N . 47 . CA . 47 . C parsed_5oay 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.1 -63.5 . . 47 . C . 48 . N . 48 . CA . 48 . C parsed_5oay 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.7 -61.5 . . 48 . C . 49 . N . 49 . CA . 49 . C parsed_5oay 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.2 -61.0 . . 49 . C . 50 . N . 50 . CA . 50 . C parsed_5oay 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.2 -62.0 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_5oay 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.9 -61.9 . . 51 . C . 52 . N . 52 . CA . 52 . C parsed_5oay 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.3 -62.7 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_5oay 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.1 -59.3 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_5oay 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.1 -63.3 . . 54 . C . 55 . N . 55 . CA . 55 . C parsed_5oay 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.3 -62.3 . . 55 . C . 56 . N . 56 . CA . 56 . C parsed_5oay 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -62.4 . . 56 . C . 57 . N . 57 . CA . 57 . C parsed_5oay 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.8 -62.6 . . 57 . C . 58 . N . 58 . CA . 58 . C parsed_5oay 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -108.2 -86.8 . . 58 . C . 59 . N . 59 . CA . 59 . C parsed_5oay 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.4 -60.8 . . 59 . C . 60 . N . 60 . CA . 60 . C parsed_5oay 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -133.6 -98.8 . . 62 . C . 63 . N . 63 . CA . 63 . C parsed_5oay 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.5 -56.5 . . 63 . C . 64 . N . 64 . CA . 64 . C parsed_5oay 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.9 -58.9 . . 64 . C . 65 . N . 65 . CA . 65 . C parsed_5oay 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.2 -61.4 . . 65 . C . 66 . N . 66 . CA . 66 . C parsed_5oay 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.8 -58.6 . . 66 . C . 67 . N . 67 . CA . 67 . C parsed_5oay 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.1 -61.5 . . 67 . C . 68 . N . 68 . CA . 68 . C parsed_5oay 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.4 -60.0 . . 68 . C . 69 . N . 69 . CA . 69 . C parsed_5oay 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.3 -59.9 . . 69 . C . 70 . N . 70 . CA . 70 . C parsed_5oay 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.4 -60.8 . . 70 . C . 71 . N . 71 . CA . 71 . C parsed_5oay 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.1 -63.3 . . 71 . C . 72 . N . 72 . CA . 72 . C parsed_5oay 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.2 -86.4 . . 72 . C . 73 . N . 73 . CA . 73 . C parsed_5oay 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64.0 75.0 . . 73 . C . 74 . N . 74 . CA . 74 . C parsed_5oay 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -114.0 -91.0 . . 74 . C . 75 . N . 75 . CA . 75 . C parsed_5oay 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.3 -60.1 . . 75 . C . 76 . N . 76 . CA . 76 . C parsed_5oay 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -155.2 -119.0 . . 76 . C . 77 . N . 77 . CA . 77 . C parsed_5oay 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.7 -97.7 . . 77 . C . 78 . N . 78 . CA . 78 . C parsed_5oay 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.1 -61.9 . . 78 . C . 79 . N . 79 . CA . 79 . C parsed_5oay 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.9 -83.1 . . 79 . C . 80 . N . 80 . CA . 80 . C parsed_5oay 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -141.6 -120.2 . . 82 . C . 83 . N . 83 . CA . 83 . C parsed_5oay 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.2 -65.2 . . 83 . C . 84 . N . 84 . CA . 84 . C parsed_5oay 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.1 -53.1 . . 84 . C . 85 . N . 85 . CA . 85 . C parsed_5oay 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.4 -62.6 . . 85 . C . 86 . N . 86 . CA . 86 . C parsed_5oay 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.9 -63.9 . . 86 . C . 87 . N . 87 . CA . 87 . C parsed_5oay 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -66.6 -61.4 . . 87 . C . 88 . N . 88 . CA . 88 . C parsed_5oay 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -67.2 -61.8 . . 88 . C . 89 . N . 89 . CA . 89 . C parsed_5oay 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.9 -60.5 . . 89 . C . 90 . N . 90 . CA . 90 . C parsed_5oay 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.8 -63.4 . . 90 . C . 91 . N . 91 . CA . 91 . C parsed_5oay 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.8 -63.2 . . 91 . C . 92 . N . 92 . CA . 92 . C parsed_5oay 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.2 -62.6 . . 92 . C . 93 . N . 93 . CA . 93 . C parsed_5oay 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.0 -63.8 . . 93 . C . 94 . N . 94 . CA . 94 . C parsed_5oay 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.1 -63.3 . . 94 . C . 95 . N . 95 . CA . 95 . C parsed_5oay 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -43.3 -3.5 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_5oay 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -48.3 -32.3 . . 22 . N . 22 . CA . 22 . C . 23 . N parsed_5oay 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.3 -29.3 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_5oay 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.9 -30.7 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_5oay 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -34.4 -22.4 . . 25 . N . 25 . CA . 25 . C . 26 . N parsed_5oay 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -2.4 24.2 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_5oay 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.2 -30.2 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_5oay 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -41.4 -23.2 . . 30 . N . 30 . CA . 30 . C . 31 . N parsed_5oay 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -7.8 8.2 . . 31 . N . 31 . CA . 31 . C . 32 . N parsed_5oay 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.6 124.0 . . 33 . N . 33 . CA . 33 . C . 34 . N parsed_5oay 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -37.2 -24.2 . . 34 . N . 34 . CA . 34 . C . 35 . N parsed_5oay 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.9 -17.5 . . 35 . N . 35 . CA . 35 . C . 36 . N parsed_5oay 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -35.2 -12.0 . . 36 . N . 36 . CA . 36 . C . 37 . N parsed_5oay 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -9.7 12.7 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_5oay 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88.0 148.4 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_5oay 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 134.8 151.4 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_5oay 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.3 153.7 . . 40 . N . 40 . CA . 40 . C . 41 . N parsed_5oay 1
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -13.8 16.4 . . 42 . N . 42 . CA . 42 . C . 43 . N parsed_5oay 1
86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 156.7 171.9 . . 43 . N . 43 . CA . 43 . C . 44 . N parsed_5oay 1
87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.0 -44.8 . . 44 . N . 44 . CA . 44 . C . 45 . N parsed_5oay 1
88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -44.5 -31.3 . . 45 . N . 45 . CA . 45 . C . 46 . N parsed_5oay 1
89 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.3 -35.3 . . 46 . N . 46 . CA . 46 . C . 47 . N parsed_5oay 1
90 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -41.9 -29.3 . . 47 . N . 47 . CA . 47 . C . 48 . N parsed_5oay 1
91 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.2 -33.8 . . 48 . N . 48 . CA . 48 . C . 49 . N parsed_5oay 1
92 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.3 -35.7 . . 49 . N . 49 . CA . 49 . C . 50 . N parsed_5oay 1
93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.2 -41.0 . . 50 . N . 50 . CA . 50 . C . 51 . N parsed_5oay 1
94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.7 -33.3 . . 51 . N . 51 . CA . 51 . C . 52 . N parsed_5oay 1
95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.3 -34.5 . . 52 . N . 52 . CA . 52 . C . 53 . N parsed_5oay 1
96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -44.1 -36.3 . . 53 . N . 53 . CA . 53 . C . 54 . N parsed_5oay 1
97 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.1 -35.5 . . 54 . N . 54 . CA . 54 . C . 55 . N parsed_5oay 1
98 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -43.6 -32.2 . . 55 . N . 55 . CA . 55 . C . 56 . N parsed_5oay 1
99 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.2 -33.0 . . 56 . N . 56 . CA . 56 . C . 57 . N parsed_5oay 1
100 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -34.4 -13.8 . . 57 . N . 57 . CA . 57 . C . 58 . N parsed_5oay 1
101 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.2 -11.0 . . 58 . N . 58 . CA . 58 . C . 59 . N parsed_5oay 1
102 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -5.2 12.6 . . 59 . N . 59 . CA . 59 . C . 60 . N parsed_5oay 1
103 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127.1 152.1 . . 60 . N . 60 . CA . 60 . C . 61 . N parsed_5oay 1
104 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 145.3 169.5 . . 63 . N . 63 . CA . 63 . C . 64 . N parsed_5oay 1
105 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -38.0 -28.6 . . 64 . N . 64 . CA . 64 . C . 65 . N parsed_5oay 1
106 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.2 -37.0 . . 65 . N . 65 . CA . 65 . C . 66 . N parsed_5oay 1
107 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -44.8 -38.6 . . 66 . N . 66 . CA . 66 . C . 67 . N parsed_5oay 1
108 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.0 -37.2 . . 67 . N . 67 . CA . 67 . C . 68 . N parsed_5oay 1
109 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -43.6 -35.0 . . 68 . N . 68 . CA . 68 . C . 69 . N parsed_5oay 1
110 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.8 -41.6 . . 69 . N . 69 . CA . 69 . C . 70 . N parsed_5oay 1
111 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.7 -38.3 . . 70 . N . 70 . CA . 70 . C . 71 . N parsed_5oay 1
112 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.4 -33.4 . . 71 . N . 71 . CA . 71 . C . 72 . N parsed_5oay 1
113 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -34.6 -23.2 . . 72 . N . 72 . CA . 72 . C . 73 . N parsed_5oay 1
114 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -2.1 9.3 . . 73 . N . 73 . CA . 73 . C . 74 . N parsed_5oay 1
115 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25.3 36.3 . . 74 . N . 74 . CA . 74 . C . 75 . N parsed_5oay 1
116 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130.6 157.6 . . 75 . N . 75 . CA . 75 . C . 76 . N parsed_5oay 1
117 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 147.2 173.0 . . 77 . N . 77 . CA . 77 . C . 78 . N parsed_5oay 1
118 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138.2 166.0 . . 83 . N . 83 . CA . 83 . C . 84 . N parsed_5oay 1
119 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 154.2 164.8 . . 84 . N . 84 . CA . 84 . C . 85 . N parsed_5oay 1
120 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -41.8 -32.2 . . 85 . N . 85 . CA . 85 . C . 86 . N parsed_5oay 1
121 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.8 -34.0 . . 86 . N . 86 . CA . 86 . C . 87 . N parsed_5oay 1
122 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -44.6 -38.8 . . 87 . N . 87 . CA . 87 . C . 88 . N parsed_5oay 1
123 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -44.0 -35.6 . . 88 . N . 88 . CA . 88 . C . 89 . N parsed_5oay 1
124 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.3 -38.5 . . 89 . N . 89 . CA . 89 . C . 90 . N parsed_5oay 1
125 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.4 -33.4 . . 90 . N . 90 . CA . 90 . C . 91 . N parsed_5oay 1
126 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -46.2 -36.8 . . 91 . N . 91 . CA . 91 . C . 92 . N parsed_5oay 1
127 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -44.4 -31.4 . . 92 . N . 92 . CA . 92 . C . 93 . N parsed_5oay 1
128 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -44.4 -34.2 . . 93 . N . 93 . CA . 93 . C . 94 . N parsed_5oay 1
129 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -43.0 -28.0 . . 94 . N . 94 . CA . 94 . C . 95 . N parsed_5oay 1
130 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.9 -23.5 . . 95 . N . 95 . CA . 95 . C . 96 . N parsed_5oay 1
131 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.2 -57.6 . . 21 . N . 21 . CA . 21 . CB . 21 . CG parsed_5oay 1
132 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.9 -58.7 . . 25 . N . 25 . CA . 25 . CB . 25 . CG parsed_5oay 1
133 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.2 -56.6 . . 26 . N . 26 . CA . 26 . CB . 26 . CG parsed_5oay 1
134 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.0 -58.8 . . 31 . N . 31 . CA . 31 . CB . 31 . CG parsed_5oay 1
135 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.2 -48.2 . . 35 . N . 35 . CA . 35 . CB . 35 . CG parsed_5oay 1
136 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.8 -51.2 . . 37 . N . 37 . CA . 37 . CB . 37 . CG parsed_5oay 1
137 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.0 -47.6 . . 38 . N . 38 . CA . 38 . CB . 38 . CG parsed_5oay 1
138 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.6 -169.6 . . 40 . N . 40 . CA . 40 . CB . 40 . CG1 parsed_5oay 1
139 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.1 -49.5 . . 42 . N . 42 . CA . 42 . CB . 42 . CG parsed_5oay 1
140 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 61.2 79.2 . . 43 . N . 43 . CA . 43 . CB . 43 . OG parsed_5oay 1
141 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.1 -63.3 . . 47 . N . 47 . CA . 47 . CB . 47 . CG parsed_5oay 1
142 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.5 -62.9 . . 50 . N . 50 . CA . 50 . CB . 50 . CG1 parsed_5oay 1
143 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.3 -66.1 . . 52 . N . 52 . CA . 52 . CB . 52 . CG parsed_5oay 1
144 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -79.2 -62.8 . . 55 . N . 55 . CA . 55 . CB . 55 . CG parsed_5oay 1
145 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 168.2 182.2 . . 56 . N . 56 . CA . 56 . CB . 56 . CG1 parsed_5oay 1
146 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.2 -61.2 . . 58 . N . 58 . CA . 58 . CB . 58 . CG parsed_5oay 1
147 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.7 -53.5 . . 59 . N . 59 . CA . 59 . CB . 59 . CG parsed_5oay 1
148 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60.7 70.7 . . 63 . N . 63 . CA . 63 . CB . 63 . OG1 parsed_5oay 1
149 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.2 -64.4 . . 67 . N . 67 . CA . 67 . CB . 67 . CG parsed_5oay 1
150 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.7 -63.1 . . 71 . N . 71 . CA . 71 . CB . 71 . CG parsed_5oay 1
151 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.4 -58.6 . . 72 . N . 72 . CA . 72 . CB . 72 . CG parsed_5oay 1
152 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59.7 68.9 . . 73 . N . 73 . CA . 73 . CB . 73 . OG1 parsed_5oay 1
153 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.5 -53.5 . . 75 . N . 75 . CA . 75 . CB . 75 . CG parsed_5oay 1
154 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.3 -56.7 . . 76 . N . 76 . CA . 76 . CB . 76 . CG parsed_5oay 1
155 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -187.6 -162.8 . . 79 . N . 79 . CA . 79 . CB . 79 . CG1 parsed_5oay 1
156 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63.3 76.7 . . 84 . N . 84 . CA . 84 . CB . 84 . OG parsed_5oay 1
157 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.8 -63.2 . . 86 . N . 86 . CA . 86 . CB . 86 . CG parsed_5oay 1
158 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.1 -64.7 . . 95 . N . 95 . CA . 95 . CB . 95 . CG parsed_5oay 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
;
phi restraints
phi angle 21
;
2 1 3 14 parsed_5oay 1
2 "phi angle 22" 6 1 6 14 parsed_5oay 1
3 "phi angle 23" 9 1 9 14 parsed_5oay 1
4 "phi angle 24" 12 1 12 14 parsed_5oay 1
5 "phi angle 25" 15 1 15 14 parsed_5oay 1
6 "phi angle 26" 18 1 18 14 parsed_5oay 1
7 "phi angle 27" 21 1 21 14 parsed_5oay 1
8
;
phi angle 28 no restraint
phi angle 29 no restraint
phi angle 30
;
24 1 26 14 parsed_5oay 1
9 "phi angle 31" 29 1 29 14 parsed_5oay 1
10 "phi angle 32 warn but OK" 32 1 32 26 parsed_5oay 1
11 "phi angle 33" 35 1 35 14 parsed_5oay 1
12 "phi angle 34" 38 1 38 14 parsed_5oay 1
13 "phi angle 35" 41 1 41 14 parsed_5oay 1
14 "phi angle 36" 44 1 44 14 parsed_5oay 1
15 "phi angle 37" 47 1 47 14 parsed_5oay 1
16 "phi angle 38" 50 1 50 14 parsed_5oay 1
17 "phi angle 39" 53 1 53 14 parsed_5oay 1
18 "phi angle 40" 56 1 56 14 parsed_5oay 1
19
;
phi angle 41 not included as warn
assign (resid 40 and name C) (resid 41 and name N)
(resid 41 and name CA) (resid 41 and name C) 1.0 -120.6 40.4 2
phi angle 42
;
59 1 62 14 parsed_5oay 1
20 "phi angle 43" 65 1 65 14 parsed_5oay 1
21
;
phi angle 44 do not include - warn
assign (resid 43 and name C) (resid 44 and name N)
(resid 44 and name CA) (resid 44 and name C) 1.0 -57.6 4.5 2
phi angle 45
;
68 1 71 14 parsed_5oay 1
22 "phi angle 46" 74 1 74 14 parsed_5oay 1
23 "phi angle 47" 77 1 77 14 parsed_5oay 1
24 "phi angle 48" 80 1 80 14 parsed_5oay 1
25 "phi angle 49" 83 1 83 14 parsed_5oay 1
26 "phi angle 50" 86 1 86 14 parsed_5oay 1
27 "phi angle 51" 89 1 89 15 parsed_5oay 1
28 "phi angle 52" 92 1 92 14 parsed_5oay 1
29 "phi angle 53" 95 1 95 14 parsed_5oay 1
30 "phi angle 54" 98 1 98 14 parsed_5oay 1
31 "phi angle 55" 101 1 101 14 parsed_5oay 1
32 "phi angle 56" 104 1 104 14 parsed_5oay 1
33 "phi angle 57" 107 1 107 14 parsed_5oay 1
34 "phi angle 58" 110 1 110 14 parsed_5oay 1
35 "phi angle 59" 113 1 113 14 parsed_5oay 1
36 "phi angle 60" 116 1 116 14 parsed_5oay 1
37
;
phi angle 61 no restraint
phi angle 62 no restraint
phi angle 63
;
119 1 121 14 parsed_5oay 1
38 "phi angle 64" 124 1 124 14 parsed_5oay 1
39 "phi angle 65" 127 1 127 14 parsed_5oay 1
40 "phi angle 66" 130 1 130 14 parsed_5oay 1
41 "phi angle 67" 133 1 133 14 parsed_5oay 1
42 "phi angle 68" 136 1 136 14 parsed_5oay 1
43 "phi angle 69" 139 1 139 14 parsed_5oay 1
44 "phi angle 70" 142 1 142 14 parsed_5oay 1
45 "phi angle 71" 145 1 145 15 parsed_5oay 1
46 "phi angle 72" 148 1 148 14 parsed_5oay 1
47 "phi angle 73" 151 1 151 14 parsed_5oay 1
48 "phi angle 74 yes positive" 154 1 154 27 parsed_5oay 1
49 "phi angle 75" 157 1 157 14 parsed_5oay 1
50 "phi angle 76 warn but OK" 160 1 160 26 parsed_5oay 1
51 "phi angle 77" 163 1 163 14 parsed_5oay 1
52 "phi angle 78" 166 1 166 14 parsed_5oay 1
53 "phi angle 79 warn but OK" 169 1 169 26 parsed_5oay 1
54 "phi angle 80 warn but OK" 172 1 172 26 parsed_5oay 1
55
;
phi angle 81 no restraint
phi angle 82 no restraint
phi angle 83
;
175 1 177 14 parsed_5oay 1
56 "phi angle 84" 180 1 180 15 parsed_5oay 1
57 "phi angle 85" 183 1 183 14 parsed_5oay 1
58 "phi angle 86" 186 1 186 15 parsed_5oay 1
59 "phi angle 87" 189 1 189 14 parsed_5oay 1
60 "phi angle 88" 192 1 192 14 parsed_5oay 1
61 "phi angle 89" 195 1 195 15 parsed_5oay 1
62 "phi angle 90" 198 1 198 14 parsed_5oay 1
63 "phi angle 91" 201 1 201 15 parsed_5oay 1
64 "phi angle 92" 204 1 204 14 parsed_5oay 1
65 "phi angle 93" 207 1 207 14 parsed_5oay 1
66 "phi angle 94" 210 1 210 15 parsed_5oay 1
67 "phi angle 95" 213 1 213 14 parsed_5oay 1
68
;
phi angle 96 disordered from here on
psi restraints
psi angle 21 warn but dont worry
;
216 1 219 34 parsed_5oay 1
69 "psi angle 22" 222 1 222 14 parsed_5oay 1
70 "psi angle 23" 225 1 225 14 parsed_5oay 1
71 "psi angle 24" 228 1 228 14 parsed_5oay 1
72 "psi angle 25" 231 1 231 14 parsed_5oay 1
73 "psi angle 26" 234 1 234 14 parsed_5oay 1
74 "psi angle 27" 237 1 237 14 parsed_5oay 1
75
;
psi angle 28 no restraint
psi angle 29 no restraint
psi angle 30
;
240 1 242 15 parsed_5oay 1
76 "psi angle 31" 245 1 245 15 parsed_5oay 1
77
;
psi angle 32 warn
psi angle 33
;
248 1 249 14 parsed_5oay 1
78 "psi angle 34" 252 1 252 14 parsed_5oay 1
79 "psi angle 35" 255 1 255 14 parsed_5oay 1
80 "psi angle 36" 258 1 258 14 parsed_5oay 1
81 "psi angle 37 generous OK" 261 1 261 26 parsed_5oay 1
82 "psi angle 38" 264 1 264 14 parsed_5oay 1
83 "psi angle 39" 267 1 267 14 parsed_5oay 1
84 "psi angle 40" 270 1 270 15 parsed_5oay 1
85
;
psi angle 41 warn
psi angle 42
;
273 1 274 15 parsed_5oay 1
86 "psi angle 43" 277 1 277 14 parsed_5oay 1
87 "psi angle 44 warn but OK" 280 1 280 26 parsed_5oay 1
88 "psi angle 45" 283 1 283 14 parsed_5oay 1
89 "psi angle 46" 286 1 286 14 parsed_5oay 1
90 "psi angle 47" 289 1 289 15 parsed_5oay 1
91 "psi angle 48" 292 1 292 14 parsed_5oay 1
92 "psi angle 49" 295 1 295 14 parsed_5oay 1
93
;
checked as far as here
psi angle 50
;
298 1 299 14 parsed_5oay 1
94 "psi angle 51" 302 1 302 16 parsed_5oay 1
95 "psi angle 52" 305 1 305 14 parsed_5oay 1
96 "psi angle 53" 308 1 308 14 parsed_5oay 1
97 "psi angle 54" 311 1 311 15 parsed_5oay 1
98 "psi angle 55" 314 1 314 14 parsed_5oay 1
99 "psi angle 56" 317 1 317 14 parsed_5oay 1
100 "psi angle 57" 320 1 320 14 parsed_5oay 1
101 "psi angle 58" 323 1 323 14 parsed_5oay 1
102 "psi angle 59" 326 1 326 14 parsed_5oay 1
103 "psi angle 60" 329 1 329 14 parsed_5oay 1
104
;
psi angle 61 no restraint
psi angle 62 no restraint
psi angle 63
;
332 1 334 14 parsed_5oay 1
105 "psi angle 64" 337 1 337 15 parsed_5oay 1
106 "psi angle 65" 340 1 340 14 parsed_5oay 1
107 "psi angle 66" 343 1 343 14 parsed_5oay 1
108 "psi angle 67" 346 1 346 14 parsed_5oay 1
109 "psi angle 68" 349 1 349 14 parsed_5oay 1
110 "psi angle 69" 352 1 352 14 parsed_5oay 1
111 "psi angle 70" 355 1 355 14 parsed_5oay 1
112 "psi angle 71" 358 1 358 15 parsed_5oay 1
113 "psi angle 72" 361 1 361 14 parsed_5oay 1
114 "psi angle 73" 364 1 364 14 parsed_5oay 1
115 "psi angle 74" 367 1 367 14 parsed_5oay 1
116 "psi angle 75" 370 1 370 14 parsed_5oay 1
117
;
psi angle 76 warn
psi angle 77
;
373 1 374 14 parsed_5oay 1
118
;
psi angle 78 generous
psi angle 79 warn
psi angle 80 warn
psi angle 81 no restraint
psi angle 82 no restraint
psi angle 83
;
377 1 382 14 parsed_5oay 1
119 "psi angle 84" 385 1 385 14 parsed_5oay 1
120 "psi angle 85" 388 1 388 14 parsed_5oay 1
121 "psi angle 86" 391 1 391 14 parsed_5oay 1
122 "psi angle 87" 394 1 394 14 parsed_5oay 1
123 "psi angle 88" 397 1 397 14 parsed_5oay 1
124 "psi angle 89" 400 1 400 14 parsed_5oay 1
125 "psi angle 90" 403 1 403 14 parsed_5oay 1
126 "psi angle 91" 406 1 406 14 parsed_5oay 1
127 "psi angle 92" 409 1 409 14 parsed_5oay 1
128 "psi angle 93" 412 1 412 14 parsed_5oay 1
129 "psi angle 94" 415 1 415 14 parsed_5oay 1
130 "psi angle 95" 418 1 418 14 parsed_5oay 1
131
;
chi1 angles
chi1 angle 21
;
421 1 423 15 parsed_5oay 1
132 "chi1 angle 25" 426 1 426 15 parsed_5oay 1
133 "chi1 angle 26" 429 1 429 15 parsed_5oay 1
134 "chi1 angle 31" 432 1 432 15 parsed_5oay 1
135 "chi1 angle 35" 435 1 435 15 parsed_5oay 1
136 "chi1 angle 37" 438 1 438 15 parsed_5oay 1
137 "chi1 angle 38" 441 1 441 15 parsed_5oay 1
138 "chi1 angle 40" 444 1 444 15 parsed_5oay 1
139 "chi1 angle 42" 447 1 447 15 parsed_5oay 1
140 "chi1 angle 43" 450 1 450 15 parsed_5oay 1
141 "chi1 angle 47" 453 1 453 15 parsed_5oay 1
142 "chi1 angle 50" 456 1 456 15 parsed_5oay 1
143 "chi1 angle 52" 459 1 459 15 parsed_5oay 1
144 "chi1 angle 55" 462 1 462 15 parsed_5oay 1
145 "chi1 angle 56" 465 1 465 15 parsed_5oay 1
146
;
Cys57 restraint removed because of possible paramagnetic problems on shifts
chi1 angle 58
;
468 1 469 15 parsed_5oay 1
147 "chi1 angle 59" 472 1 472 15 parsed_5oay 1
148
;
Cys60 restraint removed because of possible paramagnetic problems on shifts
chi1 angle 63
;
475 1 476 15 parsed_5oay 1
149
;
Cys66 restraint removed because of possible paramagnetic problems on shifts
chi1 angle 67
;
479 1 480 15 parsed_5oay 1
150 "chi1 angle 71" 483 1 483 15 parsed_5oay 1
151 "chi1 angle 72" 486 1 486 15 parsed_5oay 1
152 "chi1 angle 73" 489 1 489 15 parsed_5oay 1
153 "chi1 angle 75" 492 1 492 15 parsed_5oay 1
154 "chi1 angle 76" 495 1 495 15 parsed_5oay 1
155 "chi1 angle 79" 498 1 498 15 parsed_5oay 1
156 "chi1 angle 84" 501 1 501 15 parsed_5oay 1
157 "chi1 angle 86" 504 1 504 15 parsed_5oay 1
158 "chi1 angle 95" 507 1 507 15 parsed_5oay 1
159
;
restraint on chirality around the cluster to get it same as model
assign (resid 29 and name SG) (resid 57 and name SG)
(resid 60 and name SG) (resid 66 and names SG) 1.0 80.0 10.0 2
;
510 1 514 71 parsed_5oay 1
stop_
loop_
_TA_constraint_parse_err.ID
_TA_constraint_parse_err.Content
_TA_constraint_parse_err.Begin_line
_TA_constraint_parse_err.Begin_column
_TA_constraint_parse_err.End_line
_TA_constraint_parse_err.End_column
_TA_constraint_parse_err.Entry_ID
_TA_constraint_parse_err.Torsion_angle_constraint_list_ID
1 "# Restraints file 2: dihedral.tbl" 1 1 1 33 parsed_5oay 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_5oay
_Distance_constraint_list.ID 2
_Distance_constraint_list.Constraint_type "general distance"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 4
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . parsed_5oay 2
2 1 . . . parsed_5oay 2
3 1 . . . parsed_5oay 2
4 1 . . . parsed_5oay 2
5 1 . . . parsed_5oay 2
6 1 . . . parsed_5oay 2
7 1 . . . parsed_5oay 2
8 1 . . . parsed_5oay 2
9 1 . . . parsed_5oay 2
10 1 . . . parsed_5oay 2
11 1 . . . parsed_5oay 2
12 1 . . . parsed_5oay 2
13 1 . . . parsed_5oay 2
14 1 . . . parsed_5oay 2
15 1 . . . parsed_5oay 2
16 1 . . . parsed_5oay 2
17 1 . . . parsed_5oay 2
18 1 . . . parsed_5oay 2
19 1 . . . parsed_5oay 2
20 1 . . . parsed_5oay 2
21 1 . . . parsed_5oay 2
22 1 . . . parsed_5oay 2
23 1 . . . parsed_5oay 2
24 1 . . . parsed_5oay 2
25 1 . . . parsed_5oay 2
26 1 . . . parsed_5oay 2
27 1 . . . parsed_5oay 2
28 1 . . . parsed_5oay 2
29 1 . . . parsed_5oay 2
30 1 . . . parsed_5oay 2
31 1 . . . parsed_5oay 2
32 1 . . . parsed_5oay 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 . . . . . . . . . 98 . ZN parsed_5oay 2
1 1 2 . . . . . . . . . 28 . N parsed_5oay 2
2 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
2 1 2 . . . . . . . . . 29 . N parsed_5oay 2
3 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
3 1 2 . . . . . . . . . 29 . CA parsed_5oay 2
4 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
4 1 2 . . . . . . . . . 29 . CB parsed_5oay 2
5 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
5 1 2 . . . . . . . . . 57 . N parsed_5oay 2
6 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
6 1 2 . . . . . . . . . 57 . CB parsed_5oay 2
7 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
7 1 2 . . . . . . . . . 62 . N parsed_5oay 2
8 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
8 1 2 . . . . . . . . . 63 . N parsed_5oay 2
9 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
9 1 2 . . . . . . . . . 65 . CB parsed_5oay 2
10 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
10 1 2 . . . . . . . . . 66 . CA parsed_5oay 2
11 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
11 1 2 . . . . . . . . . 66 . CB parsed_5oay 2
12 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
12 1 2 . . . . . . . . . 81 . N parsed_5oay 2
13 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
13 1 2 . . . . . . . . . 82 . N parsed_5oay 2
14 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
14 1 2 . . . . . . . . . 27 . N parsed_5oay 2
15 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
15 1 2 . . . . . . . . . 30 . N parsed_5oay 2
16 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
16 1 2 . . . . . . . . . 58 . N parsed_5oay 2
17 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
17 1 2 . . . . . . . . . 60 . N parsed_5oay 2
18 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
18 1 2 . . . . . . . . . 66 . N parsed_5oay 2
19 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
19 1 2 . . . . . . . . . 83 . N parsed_5oay 2
20 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
20 1 2 . . . . . . . . . 28 . CG* parsed_5oay 2
21 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
21 1 2 . . . . . . . . . 30 . CB parsed_5oay 2
22 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
22 1 2 . . . . . . . . . 30 . CG parsed_5oay 2
23 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
23 1 2 . . . . . . . . . 30 . CD parsed_5oay 2
24 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
24 1 2 . . . . . . . . . 32 . CB parsed_5oay 2
25 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
25 1 2 . . . . . . . . . 32 . CG parsed_5oay 2
26 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
26 1 2 . . . . . . . . . 26 . CB parsed_5oay 2
27 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
27 1 2 . . . . . . . . . 26 . CG parsed_5oay 2
28 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
28 1 2 . . . . . . . . . 26 . CD parsed_5oay 2
29 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
29 1 2 . . . . . . . . . 25 . CB parsed_5oay 2
30 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
30 1 2 . . . . . . . . . 25 . CA parsed_5oay 2
31 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
31 1 2 . . . . . . . . . 26 . N parsed_5oay 2
32 1 1 . . . . . . . . . 98 . ZN parsed_5oay 2
32 1 2 . . . . . . . . . 63 . CG2 parsed_5oay 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 . . . . . 6.0 4.0 6.5 parsed_5oay 2
2 1 . . . . . 6.0 4.0 6.5 parsed_5oay 2
3 1 . . . . . 6.0 4.0 6.5 parsed_5oay 2
4 1 . . . . . 6.0 4.0 6.5 parsed_5oay 2
5 1 . . . . . 6.0 4.0 6.5 parsed_5oay 2
6 1 . . . . . 6.0 4.0 6.5 parsed_5oay 2
7 1 . . . . . 6.0 4.0 6.5 parsed_5oay 2
8 1 . . . . . 6.0 4.0 6.5 parsed_5oay 2
9 1 . . . . . 6.0 4.0 6.5 parsed_5oay 2
10 1 . . . . . 6.0 4.0 6.5 parsed_5oay 2
11 1 . . . . . 6.0 4.0 6.5 parsed_5oay 2
12 1 . . . . . 6.0 4.0 6.5 parsed_5oay 2
13 1 . . . . . 6.0 4.0 6.5 parsed_5oay 2
14 1 . . . . . 6.5 4.5 7.0 parsed_5oay 2
15 1 . . . . . 6.5 4.5 7.0 parsed_5oay 2
16 1 . . . . . 6.5 4.5 7.0 parsed_5oay 2
17 1 . . . . . 6.5 4.5 7.0 parsed_5oay 2
18 1 . . . . . 6.5 4.5 7.0 parsed_5oay 2
19 1 . . . . . 6.5 4.5 7.0 parsed_5oay 2
20 1 . . . . . 6.5 6.0 11.5 parsed_5oay 2
21 1 . . . . . 6.5 6.0 11.5 parsed_5oay 2
22 1 . . . . . 6.5 6.0 11.5 parsed_5oay 2
23 1 . . . . . 6.5 6.0 11.5 parsed_5oay 2
24 1 . . . . . 6.5 6.0 11.5 parsed_5oay 2
25 1 . . . . . 6.5 6.0 11.5 parsed_5oay 2
26 1 . . . . . 6.5 6.0 11.5 parsed_5oay 2
27 1 . . . . . 6.5 6.0 11.5 parsed_5oay 2
28 1 . . . . . 6.5 6.0 11.5 parsed_5oay 2
29 1 . . . . . 6.5 6.0 11.5 parsed_5oay 2
30 1 . . . . . 6.5 6.0 11.5 parsed_5oay 2
31 1 . . . . . 6.5 6.0 11.5 parsed_5oay 2
32 1 . . . . . 6.5 6.0 11.5 parsed_5oay 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
;
list revised 5 May 2017 with complete NOE list
short distances to centre of cluster
the three numbers are d, dminus and dplus eg 4.5 to 7 A
;
2 1 6 2 parsed_5oay 2
2 "also add some adjoining residues with short T1 (<50 ms): 27 30 58 60 (v short) 66 83" 20 1 22 2 parsed_5oay 2
3 "and some min distances for signals we can see" 29 1 31 2 parsed_5oay 2
stop_
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1 "# Restraints file 3: cluster_noe2.tbl" 1 1 1 37 parsed_5oay 2
stop_
save_
save_CNS/XPLOR_distance_constraints_5
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_5oay
_Distance_constraint_list.ID 3
_Distance_constraint_list.Constraint_type NOE
_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_5oay 3
2 1 . . . parsed_5oay 3
3 1 . . . parsed_5oay 3
4 1 . . . parsed_5oay 3
5 1 . . . parsed_5oay 3
6 1 . . . parsed_5oay 3
7 1 . . . parsed_5oay 3
8 1 . . . parsed_5oay 3
9 1 . . . parsed_5oay 3
10 1 . . . parsed_5oay 3
11 1 . . . parsed_5oay 3
12 1 . . . parsed_5oay 3
13 1 . . . parsed_5oay 3
14 1 . . . parsed_5oay 3
15 1 . . . parsed_5oay 3
16 1 . . . parsed_5oay 3
17 1 . . . parsed_5oay 3
18 1 . . . parsed_5oay 3
19 1 . . . parsed_5oay 3
20 1 . . . parsed_5oay 3
21 1 . . . parsed_5oay 3
22 1 . . . parsed_5oay 3
23 1 . . . parsed_5oay 3
24 1 . . . parsed_5oay 3
25 1 . . . parsed_5oay 3
26 1 . . . parsed_5oay 3
27 1 . . . parsed_5oay 3
28 1 . . . parsed_5oay 3
29 1 . . . parsed_5oay 3
30 1 . . . parsed_5oay 3
31 1 . . . parsed_5oay 3
32 1 . . . parsed_5oay 3
33 1 . . . parsed_5oay 3
34 1 . . . parsed_5oay 3
35 1 . . . parsed_5oay 3
36 1 . . . parsed_5oay 3
37 1 . . . parsed_5oay 3
38 1 . . . parsed_5oay 3
39 1 . . . parsed_5oay 3
40 1 . . . parsed_5oay 3
41 1 . . . parsed_5oay 3
42 1 . . . parsed_5oay 3
43 1 . . . parsed_5oay 3
44 1 . . . parsed_5oay 3
45 1 . . . parsed_5oay 3
46 1 . . . parsed_5oay 3
47 1 . . . parsed_5oay 3
48 1 . . . parsed_5oay 3
49 1 . . . parsed_5oay 3
50 1 . . . parsed_5oay 3
51 1 . . . parsed_5oay 3
52 1 . . . parsed_5oay 3
53 1 . . . parsed_5oay 3
54 1 . . . parsed_5oay 3
55 1 . . . parsed_5oay 3
56 1 . . . parsed_5oay 3
57 1 . . . parsed_5oay 3
58 1 . . . parsed_5oay 3
59 1 . . . parsed_5oay 3
60 1 . . . parsed_5oay 3
61 1 . . . parsed_5oay 3
62 1 . . . parsed_5oay 3
63 1 . . . parsed_5oay 3
64 1 . . . parsed_5oay 3
65 1 . . . parsed_5oay 3
66 1 . . . parsed_5oay 3
67 1 . . . parsed_5oay 3
68 1 . . . parsed_5oay 3
69 1 . . . parsed_5oay 3
70 1 . . . parsed_5oay 3
71 1 . . . parsed_5oay 3
72 1 . . . parsed_5oay 3
73 1 . . . parsed_5oay 3
74 1 . . . parsed_5oay 3
75 1 . . . parsed_5oay 3
76 1 . . . parsed_5oay 3
77 1 . . . parsed_5oay 3
78 1 . . . parsed_5oay 3
79 1 . . . parsed_5oay 3
80 1 . . . parsed_5oay 3
81 1 . . . parsed_5oay 3
82 1 . . . parsed_5oay 3
83 1 . . . parsed_5oay 3
84 1 . . . parsed_5oay 3
85 1 . . . parsed_5oay 3
86 1 . . . parsed_5oay 3
87 1 . . . parsed_5oay 3
88 1 . . . parsed_5oay 3
89 1 . . . parsed_5oay 3
90 1 . . . parsed_5oay 3
91 1 . . . parsed_5oay 3
92 1 . . . parsed_5oay 3
93 1 . . . parsed_5oay 3
94 1 . . . parsed_5oay 3
95 1 . . . parsed_5oay 3
96 1 . . . parsed_5oay 3
97 1 . . . parsed_5oay 3
98 1 . . . parsed_5oay 3
99 1 . . . parsed_5oay 3
100 1 . . . parsed_5oay 3
101 1 . . . parsed_5oay 3
102 1 . . . parsed_5oay 3
103 1 . . . parsed_5oay 3
104 1 . . . parsed_5oay 3
105 1 . . . parsed_5oay 3
106 1 . . . parsed_5oay 3
107 1 . . . parsed_5oay 3
108 1 . . . parsed_5oay 3
109 1 . . . parsed_5oay 3
110 1 . . . parsed_5oay 3
111 1 . . . parsed_5oay 3
112 1 . . . parsed_5oay 3
113 1 . . . parsed_5oay 3
114 1 . . . parsed_5oay 3
115 1 . . . parsed_5oay 3
116 1 . . . parsed_5oay 3
117 1 . . . parsed_5oay 3
118 1 . . . parsed_5oay 3
119 1 . . . parsed_5oay 3
120 1 . . . parsed_5oay 3
121 1 . . . parsed_5oay 3
122 1 . . . parsed_5oay 3
123 1 . . . parsed_5oay 3
124 1 . . . parsed_5oay 3
125 1 . . . parsed_5oay 3
126 1 . . . parsed_5oay 3
127 1 . . . parsed_5oay 3
128 1 . . . parsed_5oay 3
129 1 . . . parsed_5oay 3
130 1 . . . parsed_5oay 3
131 1 . . . parsed_5oay 3
132 1 . . . parsed_5oay 3
133 1 . . . parsed_5oay 3
134 1 . . . parsed_5oay 3
135 1 . . . parsed_5oay 3
136 1 . . . parsed_5oay 3
137 1 . . . parsed_5oay 3
138 1 . . . parsed_5oay 3
139 1 . . . parsed_5oay 3
140 1 . . . parsed_5oay 3
141 1 . . . parsed_5oay 3
142 1 . . . parsed_5oay 3
143 1 . . . parsed_5oay 3
144 1 . . . parsed_5oay 3
145 1 . . . parsed_5oay 3
146 1 . . . parsed_5oay 3
147 1 . . . parsed_5oay 3
148 1 . . . parsed_5oay 3
149 1 . . . parsed_5oay 3
150 1 . . . parsed_5oay 3
151 1 . . . parsed_5oay 3
152 1 . . . parsed_5oay 3
153 1 . . . parsed_5oay 3
154 1 . . . parsed_5oay 3
155 1 . . . parsed_5oay 3
156 1 . . . parsed_5oay 3
157 1 . . . parsed_5oay 3
158 1 . . . parsed_5oay 3
159 1 . . . parsed_5oay 3
160 1 . . . parsed_5oay 3
161 1 . . . parsed_5oay 3
162 1 . . . parsed_5oay 3
163 1 . . . parsed_5oay 3
164 1 . . . parsed_5oay 3
165 1 . . . parsed_5oay 3
166 1 . . . parsed_5oay 3
167 1 . . . parsed_5oay 3
168 1 . . . parsed_5oay 3
169 1 . . . parsed_5oay 3
170 1 . . . parsed_5oay 3
171 1 . . . parsed_5oay 3
172 1 . . . parsed_5oay 3
173 1 . . . parsed_5oay 3
174 1 . . . parsed_5oay 3
175 1 . . . parsed_5oay 3
176 1 . . . parsed_5oay 3
177 1 . . . parsed_5oay 3
178 1 . . . parsed_5oay 3
179 1 . . . parsed_5oay 3
180 1 . . . parsed_5oay 3
181 1 . . . parsed_5oay 3
182 1 . . . parsed_5oay 3
183 1 . . . parsed_5oay 3
184 1 . . . parsed_5oay 3
185 1 . . . parsed_5oay 3
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 . . . . . . . . . 36 . HD++ parsed_5oay 3
1 1 2 . . . . . . . . . 83 . HB+ parsed_5oay 3
2 1 1 . . . . . . . . . 40 . HN parsed_5oay 3
2 1 2 . . . . . . . . . 46 . HB+ parsed_5oay 3
3 1 1 . . . . . . . . . 52 . HN parsed_5oay 3
3 1 2 . . . . . . . . . 36 . HD1+ parsed_5oay 3
4 1 1 . . . . . . . . . 52 . HN parsed_5oay 3
4 1 2 . . . . . . . . . 36 . HD2+ parsed_5oay 3
5 1 1 . . . . . . . . . 53 . HN parsed_5oay 3
5 1 2 . . . . . . . . . 36 . HD1+ parsed_5oay 3
6 1 1 . . . . . . . . . 53 . HN parsed_5oay 3
6 1 2 . . . . . . . . . 36 . HD2+ parsed_5oay 3
7 1 1 . . . . . . . . . 53 . HA parsed_5oay 3
7 1 2 . . . . . . . . . 36 . HD++ parsed_5oay 3
8 1 1 . . . . . . . . . 53 . HB+ parsed_5oay 3
8 1 2 . . . . . . . . . 36 . HD1+ parsed_5oay 3
9 1 1 . . . . . . . . . 53 . HB+ parsed_5oay 3
9 1 2 . . . . . . . . . 36 . HD2+ parsed_5oay 3
10 1 1 . . . . . . . . . 50 . HG2+ parsed_5oay 3
10 1 2 . . . . . . . . . 33 . HB+ parsed_5oay 3
11 1 1 . . . . . . . . . 50 . HN parsed_5oay 3
11 1 2 . . . . . . . . . 35 . HB+ parsed_5oay 3
12 1 1 . . . . . . . . . 69 . HE1 parsed_5oay 3
12 1 2 . . . . . . . . . 73 . HG2+ parsed_5oay 3
13 1 1 . . . . . . . . . 69 . HZ2 parsed_5oay 3
13 1 2 . . . . . . . . . 73 . HG2+ parsed_5oay 3
14 1 1 . . . . . . . . . 70 . HA parsed_5oay 3
14 1 2 . . . . . . . . . 75 . HN parsed_5oay 3
15 1 1 . . . . . . . . . 70 . HB+ parsed_5oay 3
15 1 2 . . . . . . . . . 75 . HN parsed_5oay 3
16 1 1 . . . . . . . . . 83 . HG+ parsed_5oay 3
16 1 2 . . . . . . . . . 36 . HD++ parsed_5oay 3
17 1 1 . . . . . . . . . 91 . HA parsed_5oay 3
17 1 2 . . . . . . . . . 55 . HD++ parsed_5oay 3
18 1 1 . . . . . . . . . 91 . HB+ parsed_5oay 3
18 1 2 . . . . . . . . . 55 . HD++ parsed_5oay 3
19 1 1 . . . . . . . . . 91 . HB+ parsed_5oay 3
19 1 2 . . . . . . . . . 47 . HD++ parsed_5oay 3
20 1 1 . . . . . . . . . 90 . HA parsed_5oay 3
20 1 2 . . . . . . . . . 46 . HB+ parsed_5oay 3
21 1 1 . . . . . . . . . 11 . HN parsed_5oay 3
21 1 2 . . . . . . . . . 12 . HN parsed_5oay 3
22 1 1 . . . . . . . . . 12 . HN parsed_5oay 3
22 1 2 . . . . . . . . . 13 . HN parsed_5oay 3
23 1 1 . . . . . . . . . 16 . HN parsed_5oay 3
23 1 2 . . . . . . . . . 17 . HN parsed_5oay 3
24 1 1 . . . . . . . . . 21 . HN parsed_5oay 3
24 1 2 . . . . . . . . . 22 . HN parsed_5oay 3
25 1 1 . . . . . . . . . 22 . HN parsed_5oay 3
25 1 2 . . . . . . . . . 23 . HN parsed_5oay 3
26 1 1 . . . . . . . . . 23 . HN parsed_5oay 3
26 1 2 . . . . . . . . . 24 . HN parsed_5oay 3
27 1 1 . . . . . . . . . 25 . HN parsed_5oay 3
27 1 2 . . . . . . . . . 26 . HN parsed_5oay 3
28 1 1 . . . . . . . . . 26 . HN parsed_5oay 3
28 1 2 . . . . . . . . . 27 . HN parsed_5oay 3
29 1 1 . . . . . . . . . 31 . HN parsed_5oay 3
29 1 2 . . . . . . . . . 32 . HN parsed_5oay 3
30 1 1 . . . . . . . . . 32 . HN parsed_5oay 3
30 1 2 . . . . . . . . . 33 . HN parsed_5oay 3
31 1 1 . . . . . . . . . 35 . HN parsed_5oay 3
31 1 2 . . . . . . . . . 36 . HN parsed_5oay 3
32 1 1 . . . . . . . . . 46 . HN parsed_5oay 3
32 1 2 . . . . . . . . . 47 . HN parsed_5oay 3
33 1 1 . . . . . . . . . 47 . HN parsed_5oay 3
33 1 2 . . . . . . . . . 48 . HN parsed_5oay 3
34 1 1 . . . . . . . . . 48 . HN parsed_5oay 3
34 1 2 . . . . . . . . . 49 . HN parsed_5oay 3
35 1 1 . . . . . . . . . 49 . HN parsed_5oay 3
35 1 2 . . . . . . . . . 50 . HN parsed_5oay 3
36 1 1 . . . . . . . . . 50 . HN parsed_5oay 3
36 1 2 . . . . . . . . . 51 . HN parsed_5oay 3
37 1 1 . . . . . . . . . 51 . HN parsed_5oay 3
37 1 2 . . . . . . . . . 52 . HN parsed_5oay 3
38 1 1 . . . . . . . . . 52 . HN parsed_5oay 3
38 1 2 . . . . . . . . . 53 . HN parsed_5oay 3
39 1 1 . . . . . . . . . 53 . HN parsed_5oay 3
39 1 2 . . . . . . . . . 54 . HN parsed_5oay 3
40 1 1 . . . . . . . . . 54 . HN parsed_5oay 3
40 1 2 . . . . . . . . . 55 . HN parsed_5oay 3
41 1 1 . . . . . . . . . 55 . HN parsed_5oay 3
41 1 2 . . . . . . . . . 56 . HN parsed_5oay 3
42 1 1 . . . . . . . . . 64 . HN parsed_5oay 3
42 1 2 . . . . . . . . . 65 . HN parsed_5oay 3
43 1 1 . . . . . . . . . 68 . HN parsed_5oay 3
43 1 2 . . . . . . . . . 69 . HN parsed_5oay 3
44 1 1 . . . . . . . . . 69 . HN parsed_5oay 3
44 1 2 . . . . . . . . . 70 . HN parsed_5oay 3
45 1 1 . . . . . . . . . 70 . HN parsed_5oay 3
45 1 2 . . . . . . . . . 71 . HN parsed_5oay 3
46 1 1 . . . . . . . . . 71 . HN parsed_5oay 3
46 1 2 . . . . . . . . . 72 . HN parsed_5oay 3
47 1 1 . . . . . . . . . 72 . HN parsed_5oay 3
47 1 2 . . . . . . . . . 73 . HN parsed_5oay 3
48 1 1 . . . . . . . . . 73 . HN parsed_5oay 3
48 1 2 . . . . . . . . . 74 . HN parsed_5oay 3
49 1 1 . . . . . . . . . 74 . HN parsed_5oay 3
49 1 2 . . . . . . . . . 75 . HN parsed_5oay 3
50 1 1 . . . . . . . . . 84 . HN parsed_5oay 3
50 1 2 . . . . . . . . . 85 . HN parsed_5oay 3
51 1 1 . . . . . . . . . 85 . HN parsed_5oay 3
51 1 2 . . . . . . . . . 86 . HN parsed_5oay 3
52 1 1 . . . . . . . . . 86 . HN parsed_5oay 3
52 1 2 . . . . . . . . . 87 . HN parsed_5oay 3
53 1 1 . . . . . . . . . 87 . HN parsed_5oay 3
53 1 2 . . . . . . . . . 88 . HN parsed_5oay 3
54 1 1 . . . . . . . . . 88 . HN parsed_5oay 3
54 1 2 . . . . . . . . . 89 . HN parsed_5oay 3
55 1 1 . . . . . . . . . 89 . HN parsed_5oay 3
55 1 2 . . . . . . . . . 90 . HN parsed_5oay 3
56 1 1 . . . . . . . . . 91 . HN parsed_5oay 3
56 1 2 . . . . . . . . . 92 . HN parsed_5oay 3
57 1 1 . . . . . . . . . 92 . HN parsed_5oay 3
57 1 2 . . . . . . . . . 93 . HN parsed_5oay 3
58 1 1 . . . . . . . . . 93 . HN parsed_5oay 3
58 1 2 . . . . . . . . . 94 . HN parsed_5oay 3
59 1 1 . . . . . . . . . 11 . HA parsed_5oay 3
59 1 2 . . . . . . . . . 12 . HN parsed_5oay 3
60 1 1 . . . . . . . . . 12 . HA+ parsed_5oay 3
60 1 2 . . . . . . . . . 13 . HN parsed_5oay 3
61 1 1 . . . . . . . . . 13 . HA parsed_5oay 3
61 1 2 . . . . . . . . . 14 . HN parsed_5oay 3
62 1 1 . . . . . . . . . 14 . HA parsed_5oay 3
62 1 2 . . . . . . . . . 15 . HN parsed_5oay 3
63 1 1 . . . . . . . . . 14 . HB+ parsed_5oay 3
63 1 2 . . . . . . . . . 15 . HN parsed_5oay 3
64 1 1 . . . . . . . . . 15 . HB+ parsed_5oay 3
64 1 2 . . . . . . . . . 16 . HN parsed_5oay 3
65 1 1 . . . . . . . . . 15 . HD+ parsed_5oay 3
65 1 2 . . . . . . . . . 16 . HN parsed_5oay 3
66 1 1 . . . . . . . . . 16 . HA parsed_5oay 3
66 1 2 . . . . . . . . . 17 . HN parsed_5oay 3
67 1 1 . . . . . . . . . 16 . HB+ parsed_5oay 3
67 1 2 . . . . . . . . . 17 . HN parsed_5oay 3
68 1 1 . . . . . . . . . 16 . HD+ parsed_5oay 3
68 1 2 . . . . . . . . . 17 . HN parsed_5oay 3
69 1 1 . . . . . . . . . 20 . HA parsed_5oay 3
69 1 2 . . . . . . . . . 21 . HN parsed_5oay 3
70 1 1 . . . . . . . . . 20 . HB+ parsed_5oay 3
70 1 2 . . . . . . . . . 21 . HN parsed_5oay 3
71 1 1 . . . . . . . . . 22 . HB+ parsed_5oay 3
71 1 2 . . . . . . . . . 23 . HN parsed_5oay 3
72 1 1 . . . . . . . . . 23 . HA parsed_5oay 3
72 1 2 . . . . . . . . . 24 . HN parsed_5oay 3
73 1 1 . . . . . . . . . 25 . HB+ parsed_5oay 3
73 1 2 . . . . . . . . . 26 . HN parsed_5oay 3
74 1 1 . . . . . . . . . 30 . HA parsed_5oay 3
74 1 2 . . . . . . . . . 31 . HN parsed_5oay 3
75 1 1 . . . . . . . . . 31 . HA parsed_5oay 3
75 1 2 . . . . . . . . . 32 . HN parsed_5oay 3
76 1 1 . . . . . . . . . 32 . HA parsed_5oay 3
76 1 2 . . . . . . . . . 33 . HN parsed_5oay 3
77 1 1 . . . . . . . . . 32 . HB+ parsed_5oay 3
77 1 2 . . . . . . . . . 33 . HN parsed_5oay 3
78 1 1 . . . . . . . . . 32 . HG+ parsed_5oay 3
78 1 2 . . . . . . . . . 33 . HN parsed_5oay 3
79 1 1 . . . . . . . . . 35 . HB+ parsed_5oay 3
79 1 2 . . . . . . . . . 36 . HN parsed_5oay 3
80 1 1 . . . . . . . . . 36 . HB+ parsed_5oay 3
80 1 2 . . . . . . . . . 37 . HN parsed_5oay 3
81 1 1 . . . . . . . . . 37 . HA parsed_5oay 3
81 1 2 . . . . . . . . . 38 . HN parsed_5oay 3
82 1 1 . . . . . . . . . 39 . HA parsed_5oay 3
82 1 2 . . . . . . . . . 40 . HN parsed_5oay 3
83 1 1 . . . . . . . . . 40 . HA parsed_5oay 3
83 1 2 . . . . . . . . . 41 . HN parsed_5oay 3
84 1 1 . . . . . . . . . 40 . HB parsed_5oay 3
84 1 2 . . . . . . . . . 41 . HN parsed_5oay 3
85 1 1 . . . . . . . . . 40 . HG++ parsed_5oay 3
85 1 2 . . . . . . . . . 41 . HN parsed_5oay 3
86 1 1 . . . . . . . . . 41 . HA+ parsed_5oay 3
86 1 2 . . . . . . . . . 42 . HN parsed_5oay 3
87 1 1 . . . . . . . . . 43 . HA parsed_5oay 3
87 1 2 . . . . . . . . . 44 . HN parsed_5oay 3
88 1 1 . . . . . . . . . 45 . HA parsed_5oay 3
88 1 2 . . . . . . . . . 46 . HN parsed_5oay 3
89 1 1 . . . . . . . . . 45 . HB+ parsed_5oay 3
89 1 2 . . . . . . . . . 46 . HN parsed_5oay 3
90 1 1 . . . . . . . . . 46 . HB+ parsed_5oay 3
90 1 2 . . . . . . . . . 47 . HN parsed_5oay 3
91 1 1 . . . . . . . . . 46 . HB+ parsed_5oay 3
91 1 2 . . . . . . . . . 47 . HD1+ parsed_5oay 3
92 1 1 . . . . . . . . . 46 . HB+ parsed_5oay 3
92 1 2 . . . . . . . . . 47 . HD2+ parsed_5oay 3
93 1 1 . . . . . . . . . 46 . HA parsed_5oay 3
93 1 2 . . . . . . . . . 47 . HN parsed_5oay 3
94 1 1 . . . . . . . . . 47 . HA parsed_5oay 3
94 1 2 . . . . . . . . . 48 . HN parsed_5oay 3
95 1 1 . . . . . . . . . 47 . HB+ parsed_5oay 3
95 1 2 . . . . . . . . . 48 . HN parsed_5oay 3
96 1 1 . . . . . . . . . 47 . HD++ parsed_5oay 3
96 1 2 . . . . . . . . . 48 . HN parsed_5oay 3
97 1 1 . . . . . . . . . 48 . HA parsed_5oay 3
97 1 2 . . . . . . . . . 49 . HN parsed_5oay 3
98 1 1 . . . . . . . . . 48 . HB+ parsed_5oay 3
98 1 2 . . . . . . . . . 49 . HN parsed_5oay 3
99 1 1 . . . . . . . . . 50 . HA parsed_5oay 3
99 1 2 . . . . . . . . . 51 . HN parsed_5oay 3
100 1 1 . . . . . . . . . 50 . HB parsed_5oay 3
100 1 2 . . . . . . . . . 51 . HN parsed_5oay 3
101 1 1 . . . . . . . . . 50 . HG2+ parsed_5oay 3
101 1 2 . . . . . . . . . 51 . HN parsed_5oay 3
102 1 1 . . . . . . . . . 51 . HB+ parsed_5oay 3
102 1 2 . . . . . . . . . 52 . HN parsed_5oay 3
103 1 1 . . . . . . . . . 52 . HA parsed_5oay 3
103 1 2 . . . . . . . . . 53 . HN parsed_5oay 3
104 1 1 . . . . . . . . . 52 . HB+ parsed_5oay 3
104 1 2 . . . . . . . . . 53 . HN parsed_5oay 3
105 1 1 . . . . . . . . . 53 . HA parsed_5oay 3
105 1 2 . . . . . . . . . 54 . HN parsed_5oay 3
106 1 1 . . . . . . . . . 53 . HB+ parsed_5oay 3
106 1 2 . . . . . . . . . 54 . HN parsed_5oay 3
107 1 1 . . . . . . . . . 55 . HD++ parsed_5oay 3
107 1 2 . . . . . . . . . 56 . HN parsed_5oay 3
108 1 1 . . . . . . . . . 58 . HB+ parsed_5oay 3
108 1 2 . . . . . . . . . 59 . HN parsed_5oay 3
109 1 1 . . . . . . . . . 64 . HA parsed_5oay 3
109 1 2 . . . . . . . . . 65 . HN parsed_5oay 3
110 1 1 . . . . . . . . . 64 . HB parsed_5oay 3
110 1 2 . . . . . . . . . 65 . HN parsed_5oay 3
111 1 1 . . . . . . . . . 64 . HG2+ parsed_5oay 3
111 1 2 . . . . . . . . . 65 . HN parsed_5oay 3
112 1 1 . . . . . . . . . 67 . HD++ parsed_5oay 3
112 1 2 . . . . . . . . . 68 . HN parsed_5oay 3
113 1 1 . . . . . . . . . 68 . HA parsed_5oay 3
113 1 2 . . . . . . . . . 69 . HN parsed_5oay 3
114 1 1 . . . . . . . . . 69 . HA parsed_5oay 3
114 1 2 . . . . . . . . . 70 . HN parsed_5oay 3
115 1 1 . . . . . . . . . 69 . HB+ parsed_5oay 3
115 1 2 . . . . . . . . . 70 . HN parsed_5oay 3
116 1 1 . . . . . . . . . 70 . HA parsed_5oay 3
116 1 2 . . . . . . . . . 71 . HN parsed_5oay 3
117 1 1 . . . . . . . . . 70 . HB+ parsed_5oay 3
117 1 2 . . . . . . . . . 71 . HN parsed_5oay 3
118 1 1 . . . . . . . . . 71 . HA parsed_5oay 3
118 1 2 . . . . . . . . . 72 . HN parsed_5oay 3
119 1 1 . . . . . . . . . 71 . HB+ parsed_5oay 3
119 1 2 . . . . . . . . . 72 . HN parsed_5oay 3
120 1 1 . . . . . . . . . 71 . HD++ parsed_5oay 3
120 1 2 . . . . . . . . . 72 . HN parsed_5oay 3
121 1 1 . . . . . . . . . 72 . HA parsed_5oay 3
121 1 2 . . . . . . . . . 73 . HN parsed_5oay 3
122 1 1 . . . . . . . . . 72 . HB+ parsed_5oay 3
122 1 2 . . . . . . . . . 73 . HN parsed_5oay 3
123 1 1 . . . . . . . . . 73 . HG2+ parsed_5oay 3
123 1 2 . . . . . . . . . 74 . HN parsed_5oay 3
124 1 1 . . . . . . . . . 74 . HA+ parsed_5oay 3
124 1 2 . . . . . . . . . 75 . HN parsed_5oay 3
125 1 1 . . . . . . . . . 76 . HA parsed_5oay 3
125 1 2 . . . . . . . . . 77 . HN parsed_5oay 3
126 1 1 . . . . . . . . . 77 . HA parsed_5oay 3
126 1 2 . . . . . . . . . 78 . HN parsed_5oay 3
127 1 1 . . . . . . . . . 78 . HA+ parsed_5oay 3
127 1 2 . . . . . . . . . 79 . HN parsed_5oay 3
128 1 1 . . . . . . . . . 83 . HA parsed_5oay 3
128 1 2 . . . . . . . . . 84 . HN parsed_5oay 3
129 1 1 . . . . . . . . . 83 . HG+ parsed_5oay 3
129 1 2 . . . . . . . . . 84 . HN parsed_5oay 3
130 1 1 . . . . . . . . . 84 . HA parsed_5oay 3
130 1 2 . . . . . . . . . 85 . HN parsed_5oay 3
131 1 1 . . . . . . . . . 84 . HB+ parsed_5oay 3
131 1 2 . . . . . . . . . 85 . HN parsed_5oay 3
132 1 1 . . . . . . . . . 85 . HA parsed_5oay 3
132 1 2 . . . . . . . . . 86 . HN parsed_5oay 3
133 1 1 . . . . . . . . . 86 . HA parsed_5oay 3
133 1 2 . . . . . . . . . 87 . HN parsed_5oay 3
134 1 1 . . . . . . . . . 86 . HB+ parsed_5oay 3
134 1 2 . . . . . . . . . 87 . HN parsed_5oay 3
135 1 1 . . . . . . . . . 89 . HB+ parsed_5oay 3
135 1 2 . . . . . . . . . 90 . HN parsed_5oay 3
136 1 1 . . . . . . . . . 90 . HA parsed_5oay 3
136 1 2 . . . . . . . . . 91 . HN parsed_5oay 3
137 1 1 . . . . . . . . . 90 . HB+ parsed_5oay 3
137 1 2 . . . . . . . . . 91 . HN parsed_5oay 3
138 1 1 . . . . . . . . . 92 . HA parsed_5oay 3
138 1 2 . . . . . . . . . 93 . HN parsed_5oay 3
139 1 1 . . . . . . . . . 95 . HB+ parsed_5oay 3
139 1 2 . . . . . . . . . 96 . HN parsed_5oay 3
140 1 1 . . . . . . . . . 21 . HN parsed_5oay 3
140 1 2 . . . . . . . . . 23 . HN parsed_5oay 3
141 1 1 . . . . . . . . . 33 . HN parsed_5oay 3
141 1 2 . . . . . . . . . 36 . HN parsed_5oay 3
142 1 1 . . . . . . . . . 33 . HB+ parsed_5oay 3
142 1 2 . . . . . . . . . 35 . HN parsed_5oay 3
143 1 1 . . . . . . . . . 33 . HB+ parsed_5oay 3
143 1 2 . . . . . . . . . 36 . HN parsed_5oay 3
144 1 1 . . . . . . . . . 36 . HD++ parsed_5oay 3
144 1 2 . . . . . . . . . 33 . HB+ parsed_5oay 3
145 1 1 . . . . . . . . . 36 . HD++ parsed_5oay 3
145 1 2 . . . . . . . . . 33 . HN parsed_5oay 3
146 1 1 . . . . . . . . . 35 . HA parsed_5oay 3
146 1 2 . . . . . . . . . 38 . HN parsed_5oay 3
147 1 1 . . . . . . . . . 35 . HB+ parsed_5oay 3
147 1 2 . . . . . . . . . 38 . HN parsed_5oay 3
148 1 1 . . . . . . . . . 36 . HN parsed_5oay 3
148 1 2 . . . . . . . . . 38 . HN parsed_5oay 3
149 1 1 . . . . . . . . . 36 . HN parsed_5oay 3
149 1 2 . . . . . . . . . 38 . HD+ parsed_5oay 3
150 1 1 . . . . . . . . . 36 . HD++ parsed_5oay 3
150 1 2 . . . . . . . . . 38 . HN parsed_5oay 3
151 1 1 . . . . . . . . . 43 . HB+ parsed_5oay 3
151 1 2 . . . . . . . . . 46 . HN parsed_5oay 3
152 1 1 . . . . . . . . . 43 . HN parsed_5oay 3
152 1 2 . . . . . . . . . 46 . HB+ parsed_5oay 3
153 1 1 . . . . . . . . . 44 . HA+ parsed_5oay 3
153 1 2 . . . . . . . . . 46 . HN parsed_5oay 3
154 1 1 . . . . . . . . . 45 . HA parsed_5oay 3
154 1 2 . . . . . . . . . 48 . HN parsed_5oay 3
155 1 1 . . . . . . . . . 46 . HB+ parsed_5oay 3
155 1 2 . . . . . . . . . 49 . HB+ parsed_5oay 3
156 1 1 . . . . . . . . . 47 . HD++ parsed_5oay 3
156 1 2 . . . . . . . . . 49 . HN parsed_5oay 3
157 1 1 . . . . . . . . . 47 . HB+ parsed_5oay 3
157 1 2 . . . . . . . . . 49 . HN parsed_5oay 3
158 1 1 . . . . . . . . . 47 . HA parsed_5oay 3
158 1 2 . . . . . . . . . 50 . HG2+ parsed_5oay 3
159 1 1 . . . . . . . . . 47 . HA parsed_5oay 3
159 1 2 . . . . . . . . . 50 . HD1+ parsed_5oay 3
160 1 1 . . . . . . . . . 48 . HA parsed_5oay 3
160 1 2 . . . . . . . . . 51 . HN parsed_5oay 3
161 1 1 . . . . . . . . . 48 . HA parsed_5oay 3
161 1 2 . . . . . . . . . 51 . HB+ parsed_5oay 3
162 1 1 . . . . . . . . . 50 . HA parsed_5oay 3
162 1 2 . . . . . . . . . 53 . HN parsed_5oay 3
163 1 1 . . . . . . . . . 51 . HA parsed_5oay 3
163 1 2 . . . . . . . . . 54 . HN parsed_5oay 3
164 1 1 . . . . . . . . . 52 . HA parsed_5oay 3
164 1 2 . . . . . . . . . 55 . HN parsed_5oay 3
165 1 1 . . . . . . . . . 52 . HA parsed_5oay 3
165 1 2 . . . . . . . . . 55 . HD++ parsed_5oay 3
166 1 1 . . . . . . . . . 55 . HA parsed_5oay 3
166 1 2 . . . . . . . . . 58 . HB+ parsed_5oay 3
167 1 1 . . . . . . . . . 63 . HG2+ parsed_5oay 3
167 1 2 . . . . . . . . . 65 . HN parsed_5oay 3
168 1 1 . . . . . . . . . 69 . HN parsed_5oay 3
168 1 2 . . . . . . . . . 71 . HN parsed_5oay 3
169 1 1 . . . . . . . . . 69 . HA parsed_5oay 3
169 1 2 . . . . . . . . . 72 . HN parsed_5oay 3
170 1 1 . . . . . . . . . 70 . HA parsed_5oay 3
170 1 2 . . . . . . . . . 73 . HN parsed_5oay 3
171 1 1 . . . . . . . . . 84 . HN parsed_5oay 3
171 1 2 . . . . . . . . . 87 . HN parsed_5oay 3
172 1 1 . . . . . . . . . 88 . HA parsed_5oay 3
172 1 2 . . . . . . . . . 91 . HB+ parsed_5oay 3
173 1 1 . . . . . . . . . 90 . HA parsed_5oay 3
173 1 2 . . . . . . . . . 93 . HB+ parsed_5oay 3
174 1 1 . . . . . . . . . 91 . HA parsed_5oay 3
174 1 2 . . . . . . . . . 94 . HN parsed_5oay 3
175 1 1 . . . . . . . . . 93 . HA parsed_5oay 3
175 1 2 . . . . . . . . . 96 . HN parsed_5oay 3
176 1 1 . . . . . . . . . 16 . HD+ parsed_5oay 3
176 1 2 . . . . . . . . . 16 . HA parsed_5oay 3
177 1 1 . . . . . . . . . 16 . HD+ parsed_5oay 3
177 1 2 . . . . . . . . . 16 . HB+ parsed_5oay 3
178 1 1 . . . . . . . . . 16 . HD+ parsed_5oay 3
178 1 2 . . . . . . . . . 16 . HN parsed_5oay 3
179 1 1 . . . . . . . . . 17 . HD+ parsed_5oay 3
179 1 2 . . . . . . . . . 17 . HN parsed_5oay 3
180 1 1 . . . . . . . . . 17 . HD+ parsed_5oay 3
180 1 2 . . . . . . . . . 17 . HB+ parsed_5oay 3
181 1 1 . . . . . . . . . 23 . HD1 parsed_5oay 3
181 1 2 . . . . . . . . . 23 . HN parsed_5oay 3
182 1 1 . . . . . . . . . 23 . HE1 parsed_5oay 3
182 1 2 . . . . . . . . . 23 . HN parsed_5oay 3
183 1 1 . . . . . . . . . 23 . HD1 parsed_5oay 3
183 1 2 . . . . . . . . . 23 . HB+ parsed_5oay 3
184 1 1 . . . . . . . . . 38 . HD+ parsed_5oay 3
184 1 2 . . . . . . . . . 38 . HA parsed_5oay 3
185 1 1 . . . . . . . . . 69 . HD1 parsed_5oay 3
185 1 2 . . . . . . . . . 69 . HB+ parsed_5oay 3
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 . . . . . 4.5 1.8 4.5 parsed_5oay 3
2 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
3 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
4 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
5 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
6 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
7 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
8 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
9 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
10 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
11 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
12 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
13 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
14 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
15 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
16 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
17 1 . . . . . 5.5 1.8 5.5 parsed_5oay 3
18 1 . . . . . 5.5 1.8 5.5 parsed_5oay 3
19 1 . . . . . 5.5 1.8 5.5 parsed_5oay 3
20 1 . . . . . 5.0 1.8 5.0 parsed_5oay 3
21 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
22 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
23 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
24 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
25 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
26 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
27 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
28 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
29 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
30 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
31 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
32 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
33 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
34 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
35 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
36 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
37 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
38 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
39 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
40 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
41 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
42 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
43 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
44 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
45 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
46 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
47 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
48 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
49 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
50 1 . . . . . 4.4 2.2 4.4 parsed_5oay 3
51 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
52 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
53 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
54 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
55 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
56 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
57 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
58 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
59 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
60 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
61 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
62 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
63 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
64 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
65 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
66 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
67 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
68 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
69 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
70 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
71 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
72 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
73 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
74 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
75 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
76 1 . . . . . 5.0 1.8 5.0 parsed_5oay 3
77 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
78 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
79 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
80 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
81 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
82 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
83 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
84 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
85 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
86 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
87 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
88 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
89 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
90 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
91 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
92 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
93 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
94 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
95 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
96 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
97 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
98 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
99 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
100 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
101 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
102 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
103 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
104 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
105 1 . . . . . 4.4 2.2 4.4 parsed_5oay 3
106 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
107 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
108 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
109 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
110 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
111 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
112 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
113 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
114 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
115 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
116 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
117 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
118 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
119 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
120 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
121 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
122 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
123 1 . . . . . 4.0 2.3 4.0 parsed_5oay 3
124 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
125 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
126 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
127 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
128 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
129 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
130 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
131 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
132 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
133 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
134 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
135 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
136 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
137 1 . . . . . 5.5 1.8 5.5 parsed_5oay 3
138 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
139 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
140 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
141 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
142 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
143 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
144 1 . . . . . 3.5 2.3 3.5 parsed_5oay 3
145 1 . . . . . 4.5 2.3 4.5 parsed_5oay 3
146 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
147 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
148 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
149 1 . . . . . 5.0 1.8 5.0 parsed_5oay 3
150 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
151 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
152 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
153 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
154 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
155 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
156 1 . . . . . 4.5 1.8 4.5 parsed_5oay 3
157 1 . . . . . 4.3 2.1 4.3 parsed_5oay 3
158 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
159 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
160 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
161 1 . . . . . 3.5 1.8 3.5 parsed_5oay 3
162 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
163 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
164 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
165 1 . . . . . 5.5 1.8 5.5 parsed_5oay 3
166 1 . . . . . 5.0 1.8 5.0 parsed_5oay 3
167 1 . . . . . 3.8 2.1 3.8 parsed_5oay 3
168 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
169 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
170 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
171 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
172 1 . . . . . 3.4 2.2 3.4 parsed_5oay 3
173 1 . . . . . 5.0 1.8 5.0 parsed_5oay 3
174 1 . . . . . 5.0 1.8 5.0 parsed_5oay 3
175 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
176 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
177 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
178 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
179 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
180 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
181 1 . . . . . 3.0 1.8 3.0 parsed_5oay 3
182 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
183 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
184 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
185 1 . . . . . 4.0 1.8 4.0 parsed_5oay 3
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
;
experimental NOEs. Upper bounds are:
strong (Int >0.3) 3A; medium (Int > 0.1) 4A; weak (Int < 0.1) 5A
NOEs to methyl groups add on 0.5 A
some genuine long range NOEs
these not specified which methyl because not stereospecifically assigned
(unless NOEs to both methyls)
;
1 1 7 32 parsed_5oay 3
2
;
assign (resid 77 and name HN ) (resid 72 and name HB+ ) 4.0 2.2 0.0
assign (resid 83 and name HN ) (resid 36 and name HN ) 3.0 1.2 0.0
;
23 1 24 71 parsed_5oay 3
3
;
assign (resid 36 and name HD++) (resid 65 and name HN ) 4.5 2.7 0.0 no
assign (resid 50 and name HG2+) (resid 41 and name HA+ ) 3.5 1.7 0.0 no
assign (resid 50 and name HG2+) (resid 93 and name HG+ ) 3.5 1.7 0.0 no
more nice long range NOEs
;
27 1 30 29 parsed_5oay 3
4
;
sequential
N-N
;
35 1 37 5 parsed_5oay 3
5 N-sidechain 76 1 76 13 parsed_5oay 3
6 "assign (resid 35 and name HA ) (resid 36 and name HN ) 4.0 2.2 0.0" 97 1 97 72 parsed_5oay 3
7 "assign (resid 36 and name HN ) (resid 37 and name HD+ ) 4.0 2.2 0.0 check" 100 1 100 77 parsed_5oay 3
8 "assign (resid 73 and name HB ) (resid 74 and name HN ) 4.0 3.2 0.0" 143 1 143 72 parsed_5oay 3
9 "short-range (i to i+2 or i+3)" 161 1 163 2 parsed_5oay 3
10 "assign (resid 46 and name HB+ ) (resid 49 and name HN ) 4.5 2.7 0.0" 179 1 179 72 parsed_5oay 3
11 "assign (resid 47 and name HB+ ) (resid 50 and name HN ) 3.0 1.2 0.0" 184 1 184 72 parsed_5oay 3
12 "assign (resid 48 and name HA ) (resid 50 and name HN ) 3.0 1.2 0.0" 186 1 186 72 parsed_5oay 3
13 "assign (resid 48 and name HB+ ) (resid 51 and name HA ) 3.5 1.7 0.0" 189 1 189 72 parsed_5oay 3
14 "assign (resid 63 and name HA ) (resid 65 and name HN ) 3.0 1.2 0.0" 195 1 195 72 parsed_5oay 3
15
;
assign (resid 75 and name HA ) (resid 77 and name HN ) 3.0 1.2 0.0
assign (resid 83 and name HG+ ) (resid 85 and name HA ) 4.0 2.2 0.0
;
200 1 201 72 parsed_5oay 3
16 "assign (resid 90 and name HB+ ) (resid 92 and name HN ) 3.5 1.7 0.0" 204 1 204 72 parsed_5oay 3
17 "assign (resid 91 and name HB+ ) (resid 94 and name HN ) 3.0 1.2 0.0" 206 1 206 72 parsed_5oay 3
18 "intraresidue (to aromatic rings)" 209 1 211 2 parsed_5oay 3
stop_
save_
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