Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
52448 | 2kid RC | 16270 | cing | 2-parsed | STAR | dihedral angle | 260 |
data_2kid_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2kid
_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_2kid 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2kid
_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 2kid "Master copy" parsed_2kid
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2kid
_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 2kid.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2kid 1
1 2kid.mr . . XPLOR/CNS 2 distance NOE simple 42 parsed_2kid 1
1 2kid.mr . . XPLOR/CNS 3 distance "general distance" simple 3 parsed_2kid 1
1 2kid.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 96 parsed_2kid 1
1 2kid.mr . . XPLOR/CNS 5 "chemical shift" "Not applicable" "Not applicable" 0 parsed_2kid 1
1 2kid.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 260 parsed_2kid 1
1 2kid.mr . . XPLOR/CNS 7 "coupling constant" "Not applicable" "Not applicable" 0 parsed_2kid 1
1 2kid.mr . . XPLOR/CNS 8 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2kid 1
1 2kid.mr . . XPLOR/CNS 9 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2kid 1
1 2kid.mr . . XPLOR/CNS 10 distance NOE ambi 0 parsed_2kid 1
1 2kid.mr . . "MR format" 11 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2kid 1
stop_
save_
save_CNS/XPLOR_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2kid
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 6
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 1 . C . 2 . N . 2 . CA . 2 . C parsed_2kid 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 2 . C . 3 . N . 3 . CA . 3 . C parsed_2kid 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 3 . C . 4 . N . 4 . CA . 4 . C parsed_2kid 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 4 . C . 5 . N . 5 . CA . 5 . C parsed_2kid 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 5 . C . 6 . N . 6 . CA . 6 . C parsed_2kid 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2kid 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.0 160.0 . . 7 . N . 7 . CA . 7 . C . 8 . N parsed_2kid 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 8 . C . 9 . N . 9 . CA . 9 . C parsed_2kid 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.0 0.0 . . 9 . N . 9 . CA . 9 . C . 10 . N parsed_2kid 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -50.0 . . 9 . C . 10 . N . 10 . CA . 10 . C parsed_2kid 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -33.0 . . 10 . C . 11 . N . 11 . CA . 11 . C parsed_2kid 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -124.0 -50.0 . . 11 . C . 12 . N . 12 . CA . 12 . C parsed_2kid 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.0 47.0 . . 12 . N . 12 . CA . 12 . C . 13 . N parsed_2kid 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 12 . C . 13 . N . 13 . CA . 13 . C parsed_2kid 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -129.8 -22.2 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_2kid 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107.1 168.9 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2kid 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2kid 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.0 40.0 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_2kid 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2kid 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -157.7 -69.7 . . 16 . C . 17 . N . 17 . CA . 17 . C parsed_2kid 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.2 177.6 . . 17 . N . 17 . CA . 17 . C . 18 . N parsed_2kid 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.7 -97.7 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_2kid 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 104.7 165.1 . . 18 . N . 18 . CA . 18 . C . 19 . N parsed_2kid 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -168.6 -76.0 . . 18 . C . 19 . N . 19 . CA . 19 . C parsed_2kid 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84.3 192.3 . . 19 . N . 19 . CA . 19 . C . 20 . N parsed_2kid 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.8 -62.8 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_2kid 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 69.3 193.3 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_2kid 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -97.0 -23.0 . . 20 . C . 21 . N . 21 . CA . 21 . C parsed_2kid 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.0 10.0 . . 21 . N . 21 . CA . 21 . C . 22 . N parsed_2kid 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -103.0 -25.0 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_2kid 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.0 15.0 . . 22 . N . 22 . CA . 22 . C . 23 . N parsed_2kid 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2kid 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 80.0 . . 23 . C . 24 . N . 24 . CA . 24 . C parsed_2kid 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 70.0 . . 24 . N . 24 . CA . 24 . C . 25 . N parsed_2kid 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -195.3 -7.7 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_2kid 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96.5 173.3 . . 25 . N . 25 . CA . 25 . C . 26 . N parsed_2kid 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -163.9 -43.9 . . 25 . C . 26 . N . 26 . CA . 26 . C parsed_2kid 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88.1 161.1 . . 26 . N . 26 . CA . 26 . C . 27 . N parsed_2kid 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -159.9 -84.9 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_2kid 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82.6 188.2 . . 27 . N . 27 . CA . 27 . C . 28 . N parsed_2kid 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -132.2 -14.4 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_2kid 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109.1 168.7 . . 28 . N . 28 . CA . 28 . C . 29 . N parsed_2kid 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -192.7 -62.1 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_2kid 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98.9 167.9 . . 29 . N . 29 . CA . 29 . C . 30 . N parsed_2kid 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -126.0 -30.0 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_2kid 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 74.0 176.0 . . 30 . N . 30 . CA . 30 . C . 31 . N parsed_2kid 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -198.0 33.0 . . 30 . C . 31 . N . 31 . CA . 31 . C parsed_2kid 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103.1 199.5 . . 31 . N . 31 . CA . 31 . C . 32 . N parsed_2kid 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -188.9 -5.9 . . 32 . C . 33 . N . 33 . CA . 33 . C parsed_2kid 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87.2 195.8 . . 33 . N . 33 . CA . 33 . C . 34 . N parsed_2kid 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -194.7 -2.9 . . 34 . C . 35 . N . 35 . CA . 35 . C parsed_2kid 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29.4 252.0 . . 35 . N . 35 . CA . 35 . C . 36 . N parsed_2kid 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -88.3 -28.3 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_2kid 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.1 0.1 . . 36 . N . 36 . CA . 36 . C . 37 . N parsed_2kid 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.6 -30.6 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_2kid 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.1 -13.1 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_2kid 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -33.0 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_2kid 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.6 -9.6 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_2kid 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -97.0 -32.0 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_2kid 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.9 -6.1 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_2kid 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.4 -30.6 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_2kid 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.6 4.8 . . 40 . N . 40 . CA . 40 . C . 41 . N parsed_2kid 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -113.0 -29.0 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_2kid 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.0 0.0 . . 41 . N . 41 . CA . 41 . C . 42 . N parsed_2kid 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -190.0 -130.0 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_2kid 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 42 . N . 42 . CA . 42 . C . 43 . N parsed_2kid 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -50.0 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_2kid 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 70.0 130.0 . . 43 . N . 43 . CA . 43 . C . 44 . N parsed_2kid 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_2kid 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 46 . C . 47 . N . 47 . CA . 47 . C parsed_2kid 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.0 -31.0 . . 47 . C . 48 . N . 48 . CA . 48 . C parsed_2kid 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -63.0 15.0 . . 48 . N . 48 . CA . 48 . C . 49 . N parsed_2kid 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -134.3 -56.3 . . 48 . C . 49 . N . 49 . CA . 49 . C parsed_2kid 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -28.0 32.0 . . 49 . N . 49 . CA . 49 . C . 50 . N parsed_2kid 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 49 . C . 50 . N . 50 . CA . 50 . C parsed_2kid 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.0 150.0 . . 50 . N . 50 . CA . 50 . C . 51 . N parsed_2kid 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -68.0 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_2kid 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62.0 224.0 . . 51 . N . 51 . CA . 51 . C . 52 . N parsed_2kid 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 51 . C . 52 . N . 52 . CA . 52 . C parsed_2kid 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.0 -50.0 . . 52 . C . 53 . N . 53 . CA . 53 . C parsed_2kid 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -177.1 5.5 . . 53 . C . 54 . N . 54 . CA . 54 . C parsed_2kid 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 76.9 203.5 . . 54 . N . 54 . CA . 54 . C . 55 . N parsed_2kid 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.1 -40.1 . . 54 . C . 55 . N . 55 . CA . 55 . C parsed_2kid 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.1 1.9 . . 55 . N . 55 . CA . 55 . C . 56 . N parsed_2kid 1
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 55 . C . 56 . N . 56 . CA . 56 . C parsed_2kid 1
86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 56 . C . 57 . N . 57 . CA . 57 . C parsed_2kid 1
87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.9 -39.5 . . 57 . C . 58 . N . 58 . CA . 58 . C parsed_2kid 1
88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98.0 165.8 . . 58 . N . 58 . CA . 58 . C . 59 . N parsed_2kid 1
89 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -211.2 -37.2 . . 58 . C . 59 . N . 59 . CA . 59 . C parsed_2kid 1
90 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80.7 183.9 . . 59 . N . 59 . CA . 59 . C . 60 . N parsed_2kid 1
91 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -179.8 -94.0 . . 59 . C . 60 . N . 60 . CA . 60 . C parsed_2kid 1
92 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.5 200.5 . . 60 . N . 60 . CA . 60 . C . 61 . N parsed_2kid 1
93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -136.0 -58.0 . . 61 . C . 62 . N . 62 . CA . 62 . C parsed_2kid 1
94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105.0 167.0 . . 62 . N . 62 . CA . 62 . C . 63 . N parsed_2kid 1
95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.1 -91.3 . . 62 . C . 63 . N . 63 . CA . 63 . C parsed_2kid 1
96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 95.2 180.8 . . 63 . N . 63 . CA . 63 . C . 64 . N parsed_2kid 1
97 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 63 . C . 64 . N . 64 . CA . 64 . C parsed_2kid 1
98 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124.0 190.0 . . 64 . N . 64 . CA . 64 . C . 65 . N parsed_2kid 1
99 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -89.2 -47.2 . . 64 . C . 65 . N . 65 . CA . 65 . C parsed_2kid 1
100 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -62.7 23.3 . . 65 . N . 65 . CA . 65 . C . 66 . N parsed_2kid 1
101 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -131.0 -71.0 . . 65 . C . 66 . N . 66 . CA . 66 . C parsed_2kid 1
102 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -26.0 34.0 . . 66 . N . 66 . CA . 66 . C . 67 . N parsed_2kid 1
103 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -110.0 . . 66 . C . 67 . N . 67 . CA . 67 . C parsed_2kid 1
104 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 100.0 160.0 . . 67 . N . 67 . CA . 67 . C . 68 . N parsed_2kid 1
105 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.0 -50.0 . . 68 . C . 69 . N . 69 . CA . 69 . C parsed_2kid 1
106 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 30.0 . . 69 . N . 69 . CA . 69 . C . 70 . N parsed_2kid 1
107 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -50.0 . . 69 . C . 70 . N . 70 . CA . 70 . C parsed_2kid 1
108 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 70 . N . 70 . CA . 70 . C . 71 . N parsed_2kid 1
109 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -20.0 . . 70 . C . 71 . N . 71 . CA . 71 . C parsed_2kid 1
110 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90 -30 . . 71 . N . 71 . CA . 71 . C . 72 . N parsed_2kid 1
111 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.0 -45.0 . . 71 . C . 72 . N . 72 . CA . 72 . C parsed_2kid 1
112 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -106.8 -25.4 . . 72 . C . 73 . N . 73 . CA . 73 . C parsed_2kid 1
113 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -66.9 6.1 . . 73 . N . 73 . CA . 73 . C . 74 . N parsed_2kid 1
114 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -60.0 . . 73 . C . 74 . N . 74 . CA . 74 . C parsed_2kid 1
115 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -91.0 -31.0 . . 74 . C . 75 . N . 75 . CA . 75 . C parsed_2kid 1
116 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.0 -2.0 . . 75 . N . 75 . CA . 75 . C . 76 . N parsed_2kid 1
117 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -137.0 -35.0 . . 75 . C . 76 . N . 76 . CA . 76 . C parsed_2kid 1
118 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -65.0 55.0 . . 76 . N . 76 . CA . 76 . C . 77 . N parsed_2kid 1
119 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -139.0 -43.0 . . 76 . C . 77 . N . 77 . CA . 77 . C parsed_2kid 1
120 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.0 0.0 . . 77 . N . 77 . CA . 77 . C . 78 . N parsed_2kid 1
121 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -60.0 . . 77 . C . 78 . N . 78 . CA . 78 . C parsed_2kid 1
122 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165.3 -50.5 . . 78 . C . 79 . N . 79 . CA . 79 . C parsed_2kid 1
123 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124.7 196.1 . . 79 . N . 79 . CA . 79 . C . 80 . N parsed_2kid 1
124 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 79 . C . 80 . N . 80 . CA . 80 . C parsed_2kid 1
125 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 70.0 . . 80 . C . 81 . N . 81 . CA . 81 . C parsed_2kid 1
126 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10.0 70.0 . . 81 . N . 81 . CA . 81 . C . 82 . N parsed_2kid 1
127 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.0 -38.0 . . 81 . C . 82 . N . 82 . CA . 82 . C parsed_2kid 1
128 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101.0 175.0 . . 82 . N . 82 . CA . 82 . C . 83 . N parsed_2kid 1
129 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -211.0 -43.0 . . 83 . C . 84 . N . 84 . CA . 84 . C parsed_2kid 1
130 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 104.0 182.0 . . 84 . N . 84 . CA . 84 . C . 85 . N parsed_2kid 1
131 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -152.3 -69.3 . . 84 . C . 85 . N . 85 . CA . 85 . C parsed_2kid 1
132 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.0 161.8 . . 85 . N . 85 . CA . 85 . C . 86 . N parsed_2kid 1
133 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -153.5 -92.3 . . 85 . C . 86 . N . 86 . CA . 86 . C parsed_2kid 1
134 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98.7 164.3 . . 86 . N . 86 . CA . 86 . C . 87 . N parsed_2kid 1
135 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -153.5 -68.7 . . 86 . C . 87 . N . 87 . CA . 87 . C parsed_2kid 1
136 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96.0 167.4 . . 87 . N . 87 . CA . 87 . C . 88 . N parsed_2kid 1
137 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -157.6 -88.6 . . 87 . C . 88 . N . 88 . CA . 88 . C parsed_2kid 1
138 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71.2 164.4 . . 88 . N . 88 . CA . 88 . C . 89 . N parsed_2kid 1
139 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -139.0 -65.0 . . 89 . C . 90 . N . 90 . CA . 90 . C parsed_2kid 1
140 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.0 45.0 . . 90 . N . 90 . CA . 90 . C . 91 . N parsed_2kid 1
141 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -178.8 -30.8 . . 90 . C . 91 . N . 91 . CA . 91 . C parsed_2kid 1
142 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.3 179.3 . . 91 . N . 91 . CA . 91 . C . 92 . N parsed_2kid 1
143 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -151.6 -39.2 . . 91 . C . 92 . N . 92 . CA . 92 . C parsed_2kid 1
144 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98.6 158.6 . . 92 . N . 92 . CA . 92 . C . 93 . N parsed_2kid 1
145 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 92 . C . 93 . N . 93 . CA . 93 . C parsed_2kid 1
146 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -161.7 -45.9 . . 93 . C . 94 . N . 94 . CA . 94 . C parsed_2kid 1
147 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86.0 191.6 . . 94 . N . 94 . CA . 94 . C . 95 . N parsed_2kid 1
148 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -159.0 -105.6 . . 94 . C . 95 . N . 95 . CA . 95 . C parsed_2kid 1
149 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 118.4 189.4 . . 95 . N . 95 . CA . 95 . C . 96 . N parsed_2kid 1
150 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -168.0 -70.6 . . 95 . C . 96 . N . 96 . CA . 96 . C parsed_2kid 1
151 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107.6 180.6 . . 96 . N . 96 . CA . 96 . C . 97 . N parsed_2kid 1
152 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -101.6 -36.0 . . 96 . C . 97 . N . 97 . CA . 97 . C parsed_2kid 1
153 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97.3 163.3 . . 97 . N . 97 . CA . 97 . C . 98 . N parsed_2kid 1
154 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.0 -80.0 . . 97 . C . 98 . N . 98 . CA . 98 . C parsed_2kid 1
155 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.0 0.0 . . 98 . N . 98 . CA . 98 . C . 99 . N parsed_2kid 1
156 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -220.0 -16.0 . . 98 . C . 99 . N . 99 . CA . 99 . C parsed_2kid 1
157 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.0 165.0 . . 99 . N . 99 . CA . 99 . C . 100 . N parsed_2kid 1
158 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -167.0 -71.0 . . 99 . C . 100 . N . 100 . CA . 100 . C parsed_2kid 1
159 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89.0 177.0 . . 100 . N . 100 . CA . 100 . C . 101 . N parsed_2kid 1
160 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -174.0 -78.0 . . 100 . C . 101 . N . 101 . CA . 101 . C parsed_2kid 1
161 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84.0 204.0 . . 101 . N . 101 . CA . 101 . C . 102 . N parsed_2kid 1
162 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -120.0 . . 101 . C . 102 . N . 102 . CA . 102 . C parsed_2kid 1
163 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.0 178.0 . . 102 . N . 102 . CA . 102 . C . 103 . N parsed_2kid 1
164 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -177.0 -99.0 . . 102 . C . 103 . N . 103 . CA . 103 . C parsed_2kid 1
165 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 124.0 196.0 . . 103 . N . 103 . CA . 103 . C . 104 . N parsed_2kid 1
166 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -199.0 -13.0 . . 103 . C . 104 . N . 104 . CA . 104 . C parsed_2kid 1
167 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127.0 187.0 . . 104 . N . 104 . CA . 104 . C . 105 . N parsed_2kid 1
168 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -8.0 . . 105 . C . 106 . N . 106 . CA . 106 . C parsed_2kid 1
169 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -60.0 . . 106 . C . 107 . N . 107 . CA . 107 . C parsed_2kid 1
170 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -132.0 -24.0 . . 107 . C . 108 . N . 108 . CA . 108 . C parsed_2kid 1
171 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -97.0 71.0 . . 108 . N . 108 . CA . 108 . C . 109 . N parsed_2kid 1
172 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -129.0 -21.0 . . 109 . C . 110 . N . 110 . CA . 110 . C parsed_2kid 1
173 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -61.0 -1.0 . . 110 . N . 110 . CA . 110 . C . 111 . N parsed_2kid 1
174 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -124.0 -40.0 . . 110 . C . 111 . N . 111 . CA . 111 . C parsed_2kid 1
175 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.0 18.0 . . 111 . N . 111 . CA . 111 . C . 112 . n parsed_2kid 1
176 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20.0 160.0 . . 111 . C . 112 . N . 112 . CA . 112 . C parsed_2kid 1
177 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 112 . N . 112 . CA . 112 . C . 113 . N parsed_2kid 1
178 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 113 . N . 113 . CA . 113 . C . 114 . N parsed_2kid 1
179 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -20.0 . . 112 . C . 113 . N . 113 . CA . 113 . C parsed_2kid 1
180 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -103.0 -43.0 . . 114 . C . 115 . N . 115 . CA . 115 . C parsed_2kid 1
181 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 0.0 . . 116 . C . 117 . N . 117 . CA . 117 . C parsed_2kid 1
182 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 117 . N . 117 . CA . 117 . C . 118 . N parsed_2kid 1
183 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -102.3 -42.3 . . 117 . C . 118 . N . 118 . CA . 118 . C parsed_2kid 1
184 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -100.0 -20.0 . . 118 . C . 119 . N . 119 . CA . 119 . C parsed_2kid 1
185 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130.0 210.0 . . 119 . N . 119 . CA . 119 . C . 120 . N parsed_2kid 1
186 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -177.3 -81.5 . . 119 . C . 120 . N . 120 . CA . 120 . C parsed_2kid 1
187 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.2 190.2 . . 120 . N . 120 . CA . 120 . C . 121 . N parsed_2kid 1
188 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -191.4 -72.0 . . 120 . C . 121 . N . 121 . CA . 121 . C parsed_2kid 1
189 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79.1 184.7 . . 121 . N . 121 . CA . 121 . C . 122 . N parsed_2kid 1
190 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -146.1 -71.7 . . 121 . C . 122 . N . 122 . CA . 122 . C parsed_2kid 1
191 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86.9 158.3 . . 122 . N . 122 . CA . 122 . C . 123 . N parsed_2kid 1
192 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -139.2 -72.4 . . 122 . C . 123 . N . 123 . CA . 123 . C parsed_2kid 1
193 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103.9 166.3 . . 123 . N . 123 . CA . 123 . C . 124 . N parsed_2kid 1
194 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.0 -48.4 . . 123 . C . 124 . N . 124 . CA . 124 . C parsed_2kid 1
195 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88.6 189.6 . . 124 . N . 124 . CA . 124 . C . 125 . N parsed_2kid 1
196 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -157.4 -80.8 . . 124 . C . 125 . N . 125 . CA . 125 . C parsed_2kid 1
197 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89.3 199.5 . . 125 . N . 125 . CA . 125 . C . 126 . N parsed_2kid 1
198 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 125 . C . 126 . N . 126 . CA . 126 . C parsed_2kid 1
199 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119.0 179.0 . . 126 . N . 126 . CA . 126 . C . 127 . N parsed_2kid 1
200 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200.0 -140.0 . . 126 . C . 127 . N . 127 . CA . 127 . C parsed_2kid 1
201 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -210.0 -150.0 . . 127 . N . 127 . CA . 127 . C . 128 . N parsed_2kid 1
202 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 127 . C . 128 . N . 128 . CA . 128 . C parsed_2kid 1
203 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 128 . C . 129 . N . 129 . CA . 129 . C parsed_2kid 1
204 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.1 162.9 . . 129 . N . 129 . CA . 129 . C . 130 . N parsed_2kid 1
205 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.4 -36.6 . . 129 . C . 130 . N . 130 . CA . 130 . C parsed_2kid 1
206 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 68.2 175.8 . . 130 . N . 130 . CA . 130 . C . 131 . N parsed_2kid 1
207 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.2 -34.2 . . 131 . C . 132 . N . 132 . CA . 132 . C parsed_2kid 1
208 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.1 14.9 . . 132 . N . 132 . CA . 132 . C . 133 . N parsed_2kid 1
209 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -123.9 -63.9 . . 132 . C . 133 . N . 133 . CA . 133 . C parsed_2kid 1
210 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.8 43.8 . . 133 . N . 133 . CA . 133 . C . 134 . N parsed_2kid 1
211 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45.4 119.0 . . 133 . C . 134 . N . 134 . CA . 134 . C parsed_2kid 1
212 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.2 64.8 . . 134 . N . 134 . CA . 134 . C . 135 . N parsed_2kid 1
213 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 134 . C . 135 . N . 135 . CA . 135 . C parsed_2kid 1
214 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87.0 202.6 . . 135 . N . 135 . CA . 135 . C . 136 . N parsed_2kid 1
215 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -60.0 . . 135 . C . 136 . N . 136 . CA . 136 . C parsed_2kid 1
216 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20 120 . . 136 . N . 136 . CA . 136 . C . 137 . N parsed_2kid 1
217 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 136 . C . 137 . N . 137 . CA . 137 . C parsed_2kid 1
218 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60 0 . . 137 . N . 137 . CA . 137 . C . 138 . N parsed_2kid 1
219 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.0 -50.0 . . 137 . C . 138 . N . 138 . CA . 138 . C parsed_2kid 1
220 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80 160 . . 138 . N . 138 . CA . 138 . C . 139 . N parsed_2kid 1
221 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -200 -120 . . 138 . C . 139 . N . 139 . CA . 139 . C parsed_2kid 1
222 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130 210 . . 139 . N . 139 . CA . 139 . C . 140 . N parsed_2kid 1
223 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140 -80 . . 139 . C . 140 . N . 140 . CA . 140 . C parsed_2kid 1
224 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 60 120 . . 140 . N . 140 . CA . 140 . C . 141 . N parsed_2kid 1
225 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180 -120 . . 140 . C . 141 . N . 141 . CA . 141 . C parsed_2kid 1
226 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120 180 . . 141 . N . 141 . CA . 141 . C . 142 . N parsed_2kid 1
227 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -157.5 -89.9 . . 141 . C . 142 . N . 142 . CA . 142 . C parsed_2kid 1
228 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96.8 200.8 . . 142 . N . 142 . CA . 142 . C . 143 . N parsed_2kid 1
229 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -197.0 -99.0 . . 142 . C . 143 . N . 143 . CA . 143 . C parsed_2kid 1
230 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105.0 183.0 . . 143 . N . 143 . CA . 143 . C . 144 . N parsed_2kid 1
231 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 143 . C . 144 . N . 144 . CA . 144 . C parsed_2kid 1
232 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -184.0 -70.0 . . 144 . C . 145 . N . 145 . CA . 145 . C parsed_2kid 1
233 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.0 195.0 . . 145 . N . 145 . CA . 145 . C . 146 . N parsed_2kid 1
234 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -125.2 -49.6 . . 145 . C . 146 . N . 146 . CA . 146 . C parsed_2kid 1
235 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43.7 195.5 . . 146 . N . 146 . CA . 146 . C . 147 . N parsed_2kid 1
236 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 146 . C . 147 . N . 147 . CA . 147 . C parsed_2kid 1
237 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 0.0 . . 147 . C . 148 . N . 148 . CA . 148 . C parsed_2kid 1
238 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 35 . N . 35 . CA . 35 . CB . 35 . og1 parsed_2kid 1
239 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 47 . N . 47 . CA . 47 . CB . 47 . CG parsed_2kid 1
240 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 210.0 . . 50 . N . 50 . CA . 50 . CB . 50 . CG parsed_2kid 1
241 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 53 . N . 53 . CA . 53 . CB . 53 . CG parsed_2kid 1
242 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 57 . N . 57 . CA . 57 . CB . 57 . CG1 parsed_2kid 1
243 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 58 . N . 58 . CA . 58 . CB . 58 . og parsed_2kid 1
244 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 59 . N . 59 . CA . 59 . CB . 59 . CG1 parsed_2kid 1
245 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 90.0 . . 62 . N . 62 . CA . 62 . CB . 62 . CG parsed_2kid 1
246 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 63 . N . 63 . CA . 63 . CB . 63 . og1 parsed_2kid 1
247 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 102 . N . 102 . CA . 102 . CB . 102 . CG parsed_2kid 1
248 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 104 . N . 104 . CA . 104 . CB . 104 . CG parsed_2kid 1
249 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 113 . N . 113 . CA . 113 . CB . 113 . CG parsed_2kid 1
250 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 122 . N . 122 . CA . 122 . CB . 122 . og1 parsed_2kid 1
251 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 125 . N . 125 . CA . 125 . CB . 125 . og1 parsed_2kid 1
252 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 126 . N . 126 . CA . 126 . CB . 126 . SG parsed_2kid 1
253 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 133 . N . 133 . CA . 133 . CB . 133 . og1 parsed_2kid 1
254 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80.0 280.0 . . 135 . n . 135 . ca . 135 . cb . 135 . cg1 parsed_2kid 1
255 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 136 . N . 136 . CA . 136 . CB . 136 . CG parsed_2kid 1
256 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 141 . n . 141 . ca . 141 . cb . 141 . cg1 parsed_2kid 1
257 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 150.0 210.0 . . 143 . n . 143 . ca . 143 . cb . 143 . cg1 parsed_2kid 1
258 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 6 . C . 7 . N . 7 . CA . 7 . C parsed_2kid 1
259 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -30.0 30.0 . . 702 . n . 702 . ca . 702 . cb . 702 . cg parsed_2kid 1
260 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30.0 90.0 . . 703 . C . 704 . N . 704 . CA . 704 . C parsed_2kid 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
;
These Phi and Psi constraints are based on the results of TALOS
only for residues with 'Good' status.
The center value is the avergae of TALOS predictions.
The range of constrains are three times of standard deviation
of TALOS predictions. But if such a value is smaller than 20
degree, the range is set to 20 degree.
J.I.
! I reduced to 20 degrees instead of 30 for select residues
! I also made it 1x STD ..(I being RTC)
!!Q2 (HNHA J= 4.2 Phi=-60 +/-30 100405)
;
1 1 14 41 parsed_2kid 1
2 "!!A3 (HNHA J= 4.7 Phi=-60 +/-30 100405)" 18 1 18 41 parsed_2kid 1
3 "!!K4 (HNHA J= 8.5 Phi=-90 +/-90 100405)" 22 1 22 41 parsed_2kid 1
4 "!!P5 (HNHA J= 8.5 Phi=-90 +/-90 100405)" 26 1 26 41 parsed_2kid 1
5 "!!Q6 (HNHA J= 7.7 Phi=-90 +/-90 100405)" 30 1 30 41 parsed_2kid 1
6 "!!I7 (HNHA J= 2.7 Phi=-60 +/-30 100405)" 34 1 34 41 parsed_2kid 1
7 "!!K9 (Restricted based on NNOE pattern 030309)" 40 1 40 48 parsed_2kid 1
8
;
!!D10 (HNHA J= 6.3 Phi=-90 +/-90 100405)
assign (resid 9 and name C) (resid 10 and name N)
(resid 10 and name CA) (resid 10 and name C) 1.0 -90.0 90.0 2
!!D10 (HNHA J= 6.3 Phi=-80 +/-30 use same as apo-SrtA 030107)
;
46 1 49 63 parsed_2kid 1
9 "K11 (TALOS: Phi -64.0 +/- 7.0 , TALOS: Psi -23.0 +/- 13.0 )" 54 1 54 63 parsed_2kid 1
10
;
violated on 021607
assign (resid 11 and name N) (resid 11 and name CA)
(resid 11 and name C) (resid 12 and name N) 1.0 -23.0 39.0 2
S12 (TALOS: Phi -87.0 +/- 9.0 , TALOS: Psi -4.0 +/- 17.0 )
;
58 1 63 63 parsed_2kid 1
11 "!!K13 (HNHA J= 7.5 Phi=-90 +/-90 100405)" 69 1 69 42 parsed_2kid 1
12 "V14 (TALOS: Phi -76.0 +/- 17.9 , TALOS: Psi 138.0 +/- 10.3 )" 73 1 73 63 parsed_2kid 1
13 "!!A15 (HNHA J= 7.7 Phi=-90 +/-90 100405)" 79 1 79 42 parsed_2kid 1
14
;
!G16 (Restricted based on NNOE pattern 030309
then widen out after violation report 030409)
Let it float after RDCs RTC
assign (resid 15 and name C) (resid 16 and name N)
(resid 16 and name CA) (resid 16 and name C) 1.0 100.0 60.0 2
assign (resid 16 and name N) (resid 16 and name CA)
(resid 16 and name C) (resid 17 and name N) 1.0 100.0 60.0 2
TOM restricted phi based on NNOE G16HN<==>V29HN, and xtal structure 042409
;
85 1 92 76 parsed_2kid 1
15 "Y17 (TALOS: Phi -113.7 +/- 14.7 , TALOS: Psi 138.9 +/- 12.9 )" 96 1 96 64 parsed_2kid 1
16 "I18 (TALOS: Phi -128.2 +/- 10.2 , TALOS: Psi 134.9 +/- 10.1 )" 102 1 102 64 parsed_2kid 1
17 "E19 (TALOS: Phi -122.3 +/- 15.4 , TALOS: Psi 138.3 +/- 18.0 )" 107 1 107 64 parsed_2kid 1
18 "I20 (TALOS: Phi -121.3 +/- 19.5 , TALOS: Psi 131.3 +/- 20.7 )" 112 1 112 64 parsed_2kid 1
19 "P21 (TALOS: Phi -60.0 +/- 9.0 , TALOS: Psi -32.0 +/- 14.0 )" 117 1 117 63 parsed_2kid 1
20 "D22 (TALOS: Phi -64.0 +/- 13.0 , TALOS: Psi -27.0 +/- 14.0 )" 122 1 122 63 parsed_2kid 1
21 "!!A23 (HNHA J= 9.3 Phi=-120 +/-40 100405)" 128 1 128 43 parsed_2kid 1
22 "D24 (Restricted based on NNOE pattern 030309)" 132 1 132 47 parsed_2kid 1
23 "I25 (TALOS: Phi -101.5 +/- 31.3 , TALOS: Psi 134.9 +/- 12.8 )" 138 1 138 64 parsed_2kid 1
24 "K26 (TALOS: Phi -103.9 +/- 16.1 , TALOS: Psi 124.6 +/- 8.8 )" 143 1 143 64 parsed_2kid 1
25 "E27 (TALOS: Phi -122.4 +/- 12.5 , TALOS: Psi 135.4 +/- 17.6 )" 148 1 148 64 parsed_2kid 1
26 "P28 (TALOS: Phi -73.3 +/- 19.6 , TALOS: Psi 138.9 +/- 9.9 )" 153 1 153 63 parsed_2kid 1
27 "V29 (TALOS: Phi -127.4 +/- 21.8 , TALOS: Psi 133.4 +/- 11.5 )" 158 1 158 64 parsed_2kid 1
28 "Y30 (TALOS: Phi -78.0 +/- 16.0 , TALOS: Psi 125.0 +/- 17.0 )" 163 1 163 63 parsed_2kid 1
29 "P31 (TALOS: Phi -82.5 +/- 38.5 , TALOS: Psi 151.3 +/- 16.1 )" 168 1 168 63 parsed_2kid 1
30 "P33 (TALOS: Phi -97.4 +/- 30.5 , TALOS: Psi 141.5 +/- 18.1 )" 173 1 173 63 parsed_2kid 1
31
;
!!A34 (HNHA J= 4.8 Phi=-60 +/-30 100405)
RTC Removed not from TALOS 032309
assign (resid 33 and name C) (resid 34 and name N)
(resid 34 and name CA) (resid 34 and name C) 1.0 -60.0 30.0 2
assign (resid 34 and name N) (resid 34 and name CA)
(resid 34 and name C) (resid 35 and name N) 1.0 120.0 50.0 2
RTC TIGHT PHI PSI START
Loosened by Tom 042409
T35 (TALOS: Phi -98.8 +/- 32.0 , TALOS: Psi 140.7 +/- 37.1 )
;
179 1 188 63 parsed_2kid 1
32 "P36 (TALOS: Phi -58.3 +/- 6.5 , TALOS: Psi -34.5 +/- 11.5 )" 194 1 194 63 parsed_2kid 1
33 "E37 (TALOS: Phi -60.6 +/- 3.9 , TALOS: Psi -43.1 +/- 3.9 )" 199 1 199 63 parsed_2kid 1
34 "Q38 (TALOS: Phi -64.0 +/- 7.0 , TALOS: Psi -39.6 +/- 4.8 )" 204 1 204 63 parsed_2kid 1
35 "L39 (TALOS: Phi -64.5 +/- 7.5 , TALOS: Psi -41.5 +/- 8.5 )" 209 1 209 63 parsed_2kid 1
36 "N40 (TALOS: Phi -67.5 +/- 9.0 , TALOS: Psi -36.4 +/- 13.8 )" 214 1 214 63 parsed_2kid 1
37 "R41 (TALOS: Phi -71.0 +/- 14.0 , TALOS: Psi -30.0 +/- 6.0 )" 219 1 219 63 parsed_2kid 1
38 "G42 (Restricted based on NNOE pattern 030309)" 225 1 225 47 parsed_2kid 1
39 "V43 (Restricted based on NNOE pattern 030309)" 231 1 231 47 parsed_2kid 1
40 "!!S44 (HNHA J= 4.8 Phi=-60 +/-30 100405)" 237 1 237 42 parsed_2kid 1
41 "!!E47 (HNHA J= 9.0 Phi=-120 +/-40 100405)" 241 1 241 43 parsed_2kid 1
42 "E48 (TALOS: Phi -61.0 +/- 4.0 , TALOS: Psi -24.0 +/- 13.0 )" 245 1 245 63 parsed_2kid 1
43
;
RTC TIGHT
Tom Loosened on 040609 because of violations in every structures (too tight)
N49 (TALOS: Phi -95.3 +/- 13.0 , TALOS: Psi 2.0 +/- 10.1 )
;
252 1 254 63 parsed_2kid 1
44 "!!E50 (HNHA J= 4.6 Phi=-60 +/-30 100405)" 260 1 260 42 parsed_2kid 1
45
;
Tight RTC
Loosened by Tom 042409
S51 (TALOS: Phi -119.0 +/- 17.0 , TALOS: Psi 143.0 +/- 27.0 )
;
266 1 268 64 parsed_2kid 1
46 "!!L52 (HNHA J= 4.4 Phi=-60 +/-30 100405)" 274 1 274 42 parsed_2kid 1
47 "!!D53 (HNHA J= 8.9 Phi=-90 +/-90 100405)" 278 1 278 42 parsed_2kid 1
48 "D54 (TALOS: Phi -85.8 +/- 30.4 , TALOS: Psi 140.2 +/- 21.1 )" 282 1 282 63 parsed_2kid 1
49
;
Q55 (TALOS: Phi -70.1 +/- 25.4 , TALOS: Psi -28.1 +/- 9.7 )
Restricted more based on NNOE pattern 030309
;
288 1 289 46 parsed_2kid 1
50 "!!N56 (HNHA J= 7.9 Phi=-90 +/-90 100405)" 295 1 295 42 parsed_2kid 1
51 "!!I57 (HNHA J= 9.5 Phi=-120 +/-40 100405)" 299 1 299 43 parsed_2kid 1
52
;
TIGHT
Loosened by Tom 042409
S58 (TALOS: Phi -105.2 +/- 21.9 , TALOS: Psi 131.9 +/- 8.0 )
;
303 1 305 64 parsed_2kid 1
53
;
TIGHT
Loosened by Tom 042409
I59 (TALOS: Phi -124.2 +/- 29.0 , TALOS: Psi 132.3 +/- 17.2 )
;
311 1 313 64 parsed_2kid 1
54
;
STOP
A60 (TALOS: Phi -136.9 +/- 14.3 , TALOS: Psi 150.5 +/- 16.7 )
;
321 1 322 64 parsed_2kid 1
55 "H62 (TALOS: Phi -97.0 +/- 13.0 , TALOS: Psi 136.0 +/- 7.0 )" 328 1 328 63 parsed_2kid 1
56 "T63 (TALOS: Phi -115.7 +/- 24.4 , TALOS: Psi 138.0 +/- 14.3 )" 333 1 333 64 parsed_2kid 1
57
;
F64 (TALOS: Phi -120.0 +/- 20.0 , TALOS: Psi 157.0 +/- 22.0 )
Tom tight Psi 042609
;
338 1 339 22 parsed_2kid 1
58 "I65 (TALOS: Phi -68.2 +/- 7.0 , TALOS: Psi -19.7 +/- 14.3 )" 344 1 344 63 parsed_2kid 1
59
;
!!!This region below was commented out for unbiased atnos recalculation to find the right conf of b2b3 loop
!!!Tom put them back in on 021508,hence the name, to see if F72 will have a neg phi
D66 (TALOS: Phi -101.0 +/- 14.0 , TALOS: Psi 4.0 +/- 15.0 )
!Narrowed on 032007 to -101 +/- 30
;
352 1 356 36 parsed_2kid 1
60 "Narrowed on 032007 to 4 +/- 30" 359 1 359 32 parsed_2kid 1
61
;
!!R67 (HNHA J= 7.3 Phi=-90 +/-90 100405)
!Narrowed range to 140 +/- 30 on 032007
;
363 1 364 42 parsed_2kid 1
62
;
!Resulted Psi on 032607 was different from Xray and apoSrtA
!However, i couldn't restrict Psi because the NOE pattern of N-HA68 = N-HA69
!!N69 (HNHA J= 8.2 Phi=-90 +/-90 100405)
assign (resid 68 and name C) (resid 69 and name N)
(resid 69 and name CA) (resid 69 and name C) 1.0 -120.0 40.0 2
!!N69 (HNHA J= 8.2 Phi=-90 +/-90 100405)
;
371 1 376 42 parsed_2kid 1
63 "Restricted psi to 0+/-30 tom 052708" 379 1 379 37 parsed_2kid 1
64
;
Y70 (TALOS: Phi -102.4 +/- 25.2 , TALOS: Psi 128.6 +/- 19.2 )
Restricted more based on NNOE pattern 030309
;
383 1 384 46 parsed_2kid 1
65
;
Violated on 021607
!!Q71 (HNHA J= 5.3 Phi=-90 +/-90 100405)
assign (resid 70 and name C) (resid 71 and name N)
(resid 71 and name CA) (resid 71 and name C) 1.0 -90.0 90.0 2
!!Q71 (HNHA J= 5.3 Phi=-55 +/-35 030107)
;
391 1 395 42 parsed_2kid 1
66
;
ADDED on 032007 to neg Psi
Based on the NOE pattern showing overlaped peaks, I couldn't restrict to neg
;
398 1 399 78 parsed_2kid 1
67
;
!Resulted Psi on 032607 was different from Xray and apoSrtA
!However, i couldn't restrict Psi because the NOE pattern of N-HA71 = N-HA72
!!F72
ADDED on 032007 to neg Phi
;
404 1 407 28 parsed_2kid 1
68 "T73 (TALOS: Phi -66.1 +/- 13.6 , TALOS: Psi -30.4 +/- 12.2 )" 412 1 412 63 parsed_2kid 1
69
;
!!N74 (HNHA J= 6.8 Phi=-90 +/-90 100405)
Tight Phi TOM (xtal and NOE 73HG<=>68HA<=>67) 042509
;
418 1 419 54 parsed_2kid 1
70
;
!!The region ends here 041707 Tom
L75 (TALOS: Phi -61.0 +/- 4.0 , TALOS: Psi -33.0 +/- 7.0 )
;
424 1 429 63 parsed_2kid 1
71 "K76 (TALOS: Phi -86.0 +/- 17.0 , TALOS: Psi -5.0 +/- 20.0 )" 434 1 434 63 parsed_2kid 1
72
;
A77 (TALOS: Phi -91.0 +/- 16.0 , TALOS: Psi -20.0 +/- 17.0 )
Tight Psi TOM (xtal and NOE 73HG<=>68HA<=>67) 042509
;
439 1 440 54 parsed_2kid 1
73
;
!!A78 (HNHA J= 6.6 Phi=-90 +/-90 100405)
Tight Psi TOM (xtal and NOE 73HG<=>68HA<=>67) 042509
;
446 1 447 54 parsed_2kid 1
74 "K79 (TALOS: Phi -107.9 +/- 19.1 , TALOS: Psi 160.4 +/- 11.9 )" 451 1 451 64 parsed_2kid 1
75 "!!K80 (HNHA J= 2.5 Phi=-60 +/-30 100405)" 457 1 457 42 parsed_2kid 1
76
;
G81 (TALOS: Phi 95.1 +/- 5.3 , TALOS: Psi -13.9 +/- 7.5 )
Restricted more based on NNOE pattern 030309
;
461 1 462 46 parsed_2kid 1
77 "S82 (TALOS: Phi -71.0 +/- 11.0 , TALOS: Psi 138.0 +/- 9.0 )" 467 1 467 63 parsed_2kid 1
78 "V84 (TALOS: Phi -127.0 +/- 28.0 , TALOS: Psi 143.0 +/- 13.0 )" 472 1 472 64 parsed_2kid 1
79 "Y85 (TALOS: Phi -110.8 +/- 13.8 , TALOS: Psi 130.4 +/- 10.5 )" 477 1 477 64 parsed_2kid 1
80 "F86 (TALOS: Phi -122.9 +/- 6.9 , TALOS: Psi 131.5 +/- 7.6 )" 482 1 482 64 parsed_2kid 1
81 "K87 (TALOS: Phi -111.1 +/- 14.1 , TALOS: Psi 131.7 +/- 8.6 )" 487 1 487 64 parsed_2kid 1
82 "V88 (TALOS: Phi -123.1 +/- 11.5 , TALOS: Psi 117.8 +/- 12.2 )" 492 1 492 64 parsed_2kid 1
83
;
REMOVED RTC
G89 (Restricted based on NNOE pattern 030309)
assign (resid 88 and name C) (resid 89 and name N)
(resid 89 and name CA) (resid 89 and name C) 1.0 60.0 30.0 2
assign (resid 89 and name N) (resid 89 and name CA)
(resid 89 and name C) (resid 90 and name N) 1.0 40.0 30.0 2
N90 (TALOS: Phi -102.0 +/- 9.0 , TALOS: Psi -6.0 +/- 17.0 )
;
498 1 505 64 parsed_2kid 1
84 "E91 (TALOS: Phi -104.8 +/- 24.7 , TALOS: Psi 136.3 +/- 14.3 )" 510 1 510 64 parsed_2kid 1
85 "T92 (TALOS: Phi -95.4 +/- 18.7 , TALOS: Psi 128.6 +/- 6.1 )" 515 1 515 63 parsed_2kid 1
86 "!!R93 (HNHA J= 8.2 Phi=-90 +/-90 100405)" 521 1 521 42 parsed_2kid 1
87 "K94 (TALOS: Phi -103.8 +/- 19.3 , TALOS: Psi 138.8 +/- 17.6 )" 525 1 525 64 parsed_2kid 1
88 "Y95 (TALOS: Phi -132.3 +/- 8.9 , TALOS: Psi 153.9 +/- 11.8 )" 530 1 530 64 parsed_2kid 1
89 "K96 (TALOS: Phi -119.3 +/- 16.2 , TALOS: Psi 144.1 +/- 12.2 )" 535 1 535 64 parsed_2kid 1
90 "M97 (TALOS: Phi -68.8 +/- 10.9 , TALOS: Psi 130.3 +/- 11.0 )" 541 1 541 63 parsed_2kid 1
91 "@!!!!T98 (HNHA J= 10.4 Phi=-120 +/-40 100405)" 547 1 547 47 parsed_2kid 1
92
;
START CHECK ROB
S99 (TALOS: Phi -118.0 +/- 34.0 , TALOS: Psi 132.0 +/- 11.0 )
;
553 1 554 64 parsed_2kid 1
93 "I100 (TALOS: Phi -119.0 +/- 16.0 , TALOS: Psi 133.0 +/- 8.0 )" 560 1 560 65 parsed_2kid 1
94 "R101 (TALOS: Phi -126.0 +/- 16.0 , TALOS: Psi 144.0 +/- 20.0 )" 566 1 566 65 parsed_2kid 1
95 "D102 (TALOS: Phi -111.0 +/- 15.0 , TALOS: Psi 136.0 +/- 14.0 )" 572 1 572 65 parsed_2kid 1
96 "V103 (TALOS: Phi -138.0 +/- 13.0 , TALOS: Psi 160.0 +/- 12.0 )" 578 1 578 65 parsed_2kid 1
97 "K104 (TALOS: Phi -106.0 +/- 31.0 , TALOS: Psi 157.0 +/- 10.0 )" 584 1 584 65 parsed_2kid 1
98
;
T106 (TALOS: Phi -95.0 +/- 29.0 , TALOS: Psi 131.0 +/- 12.0 )
Expanding psi due to violation on 031208
;
590 1 591 42 parsed_2kid 1
99
;
assign (resid 106 and name N) (resid 106 and name CA)
(resid 106 and name C) (resid 107 and name N) 1.0 131.0 56.0 2
@!!!!D107 (HNHA J= 5.8 Phi=-90 +/-90 100405)
narrowed down from -90 90 on031208 to tighten the bundle
;
594 1 598 58 parsed_2kid 1
100
;
Used on 2/14 (below)
@!!V108 (TALOS: Phi -78.0 +/- 18.0 , TALOS: Psi -13.0 +/- 28.0 )
;
602 1 603 67 parsed_2kid 1
101
;
Used on 2/14 (below)
@!!V110 (TALOS: Phi -75.0 +/- 18.0 , TALOS: Psi -31.0 +/- 10.0 )
;
608 1 609 67 parsed_2kid 1
102
;
Used on 2/14 (below)
@!!L111 (TALOS: Phi -82.0 +/- 14.0 , TALOS: Psi -12.0 +/- 24.0 )
Restricted Psi on 031507 based on the NNOE pattern (from +/- 72 to +/- 30)
;
615 1 617 76 parsed_2kid 1
103
;
!!!!!!!!!!!!!!
!!!!!!!!!!!!!!
!!!!!!!!!!!!!! Look at this
!!!!!!!!!!!!!!
!!@
@!!D112
Restricted to POSTIVE phi Artificial
Restricted narrower on 031507 (from +/- 80 to +/- 30)
;
622 1 629 55 parsed_2kid 1
104
;
Restricted to POSITIVE psi Artificial TOM 050508 based on the zero-violation structures
So far TOM added only D112,E113 and K115 artificial angles
;
633 1 634 60 parsed_2kid 1
105
;
E113 Noes to positive psi
assign (resid 113 and name N) (resid 113 and name CA)
(resid 113 and name C) (resid 114 and name N) 1.0 120 70.0 2
TOM restricted from 120+-70 to 60+/-30 based on the zero-violation structures 050508
;
639 1 642 86 parsed_2kid 1
106 "E113 (restricted to negative phi) Artificial" 645 1 645 46 parsed_2kid 1
107
;
Q114 Noes to postive psi
assign (resid 114 and name N) (resid 114 and name CA)
(resid 114 and name C) (resid 115 and name N) 1.0 120 70.0 2
TOM THEN NARROWED FURTHER 050808
RTassign (resid 114 and name N) (resid 114 and name CA)
RT (resid 114 and name C) (resid 115 and name N) 1.0 60 40.0 2
RT!Q114 (restricted to negative phi) Artificial
RTassign (resid 113 and name C) (resid 114 and name N)
RT (resid 114 and name CA) (resid 114 and name C) 1.0 -90.0 70.0 2
K115 restricted phi to negative
assign (resid 114 and name C) (resid 115 and name N)
(resid 115 and name CA) (resid 115 and name C) 1.0 -90.0 70.0 2
Tom commented out above restraint and created below 050508
psi is artificial and selected based on the 0 violation structures
phi was obtained from TALOS_050308 data
RTassign (resid 115 and name N) (resid 115 and name CA)
RT (resid 115 and name C) (resid 116 and name N) 1.0 -60 30.0 2
RTassign (resid 114 and name C) (resid 115 and name N)
RT (resid 115 and name CA) (resid 115 and name C) 1.0 -73.0 30.0 2
Tom put this back in 042609 because phi was obtained from TALOS_050308 data
;
649 1 670 77 parsed_2kid 1
108
;
REMOVED RTC
G116 (Restricted based on NNOE pattern 030309)
assign (resid 115 and name C) (resid 116 and name N)
(resid 116 and name CA) (resid 116 and name C) 1.0 40.0 30.0 2
assign (resid 116 and name N) (resid 116 and name CA)
(resid 116 and name C) (resid 117 and name N) 1.0 40 30.0 2
@!!K117 Artificial
Restricted to negative phi
;
674 1 682 28 parsed_2kid 1
109 "Restricted Psi to -60 +/- 30 according to the NNOE pattern" 685 1 685 60 parsed_2kid 1
110
;
@!!D118
Restricted to negative phi
assign (resid 117 and name C) (resid 118 and name N)
(resid 118 and name CA) (resid 118 and name C) 1.0 -90.0 80.0 2
!USE APO-SRTA data to restrict more after the confirmed population majority
assign (resid 117 and name C) (resid 118 and name N)
(resid 118 and name CA) (resid 118 and name C) 1.0 -73.7 43.3 2
assign (resid 118 and name N) (resid 118 and name CA)
(resid 118 and name C) (resid 119 and name N) 1.0 137.9 30.0 2
PHI from TALOS_050308 TOM 050508
;
689 1 698 34 parsed_2kid 1
111 "@!!K119 Artificial" 702 1 702 21 parsed_2kid 1
112
;
!!!!!!!!!!!!!!
!!!!!!!!!!!!!!
Q120 (TALOS: Phi -129.4 +/- 16.0 , TALOS: Psi 153.2 +/- 12.3 )
;
708 1 712 65 parsed_2kid 1
113 "L121 (TALOS: Phi -131.7 +/- 19.9 , TALOS: Psi 131.9 +/- 17.6 )" 717 1 717 65 parsed_2kid 1
114 "T122 (TALOS: Phi -108.9 +/- 12.4 , TALOS: Psi 122.6 +/- 8.6 )" 722 1 722 65 parsed_2kid 1
115 "L123 (TALOS: Phi -105.8 +/- 11.1 , TALOS: Psi 135.1 +/- 10.4 )" 727 1 727 65 parsed_2kid 1
116 "I124 (TALOS: Phi -115.7 +/- 22.4 , TALOS: Psi 139.1 +/- 16.8 )" 732 1 732 65 parsed_2kid 1
117 "T125 (TALOS: Phi -119.1 +/- 12.8 , TALOS: Psi 144.4 +/- 18.4 )" 737 1 737 65 parsed_2kid 1
118
;
C126 (TALOS: Phi -133.0 +/- 12.0 , TALOS: Psi 149.0 +/- 13.0 )
Restricted Phi -120 +/- 40 as same as apoSrtA 030107
assign (resid 125 and name C) (resid 126 and name N)
(resid 126 and name CA) (resid 126 and name C) 1.0 -133.0 36.0 2
;
742 1 745 78 parsed_2kid 1
119
;
No data for 127 and 128
D127 (Restricted based on NNOE pattern 030309)
;
751 1 752 48 parsed_2kid 1
120 "D128 (HNHA 6) Added by RTC Postive Phi" 758 1 758 41 parsed_2kid 1
121 "Y129 (TALOS: Phi -84.2 +/- 11.9 , TALOS: Psi 126.5 +/- 12.1 ) (HNHA 4.5)" 762 1 762 75 parsed_2kid 1
122 "N130 (TALOS: Phi -100.5 +/- 21.3 , TALOS: Psi 122.0 +/- 17.9 ) HNHA 8.6" 769 1 769 74 parsed_2kid 1
123 "K132 (TALOS: Phi -64.2 +/- 7.6 , TALOS: Psi -35.6 +/- 13.5 )" 775 1 775 64 parsed_2kid 1
124
;
T133 (TALOS: Phi -93.9 +/- 16.9 , TALOS: Psi -4.0 +/- 15.9 ) HNHA 8.8
Tighten Phi from +/- 50.6 to +/- 30
;
781 1 782 37 parsed_2kid 1
125 "G134 (TALOS: Phi 82.2 +/- 12.3 , TALOS: Psi 9.8 +/- 18.4 )" 788 1 788 64 parsed_2kid 1
126 "V135 (TALOS: Phi -113.1 +/- 31.8 , TALOS: Psi 144.8 +/- 19.3 ) HNHA 8.6" 794 1 794 74 parsed_2kid 1
127 "!!W136 (HNHA J= 7.6 Phi=-90 +/-90 100405)" 803 1 803 43 parsed_2kid 1
128 "!E137 HNHA 6.0 added according to apoSrtA (HNHA 5.4)" 809 1 809 54 parsed_2kid 1
129
;
!Added on 030507 according to the NNOE pattern 90 +/- 60
!Restricted more on 031507 to 90 +/- 40
;
812 1 813 42 parsed_2kid 1
130
;
R138 (TALOS: Phi -111.8 +/- 22.7 , TALOS: Psi 144.9 +/- 13.2 )
Restricted to narrower range from +/- 68.1 to +/- 30.0
restricted Phi to -60 +/- 30
;
817 1 819 30 parsed_2kid 1
131
;
K139 (TALOS: Phi -108.5 +/- 13.6 , TALOS: Psi 118.5 +/- 10.7 )
restricted on 031907 to 160 +/- 30
;
824 1 825 36 parsed_2kid 1
132 "K140 (TALOS: Phi -128.3 +/- 17.6 , TALOS: Psi 138.9 +/- 15.6 ) NO HNHA" 831 1 831 73 parsed_2kid 1
133 "I141 (TALOS: Phi -129.7 +/- 18.1 , TALOS: Psi 136.4 +/- 13.1 ) NO HNHA" 837 1 837 73 parsed_2kid 1
134 "V142 (TALOS: Phi -123.7 +/- 11.3 , TALOS: Psi 148.8 +/- 17.3 )" 843 1 843 65 parsed_2kid 1
135 "A143 (TALOS: Phi -148.0 +/- 13.0 , TALOS: Psi 144.0 +/- 13.0 )" 848 1 848 65 parsed_2kid 1
136 "!!A144 (HNHA J= 8.8 Phi=-90 +/-90 100405)" 854 1 854 43 parsed_2kid 1
137 "E145 (TALOS: Phi -127.0 +/- 19.0 , TALOS: Psi 147.0 +/- 16.0 )" 858 1 858 65 parsed_2kid 1
138 "V146 (TALOS: Phi -87.4 +/- 12.6 , TALOS: Psi 119.6 +/- 25.3 )" 863 1 863 64 parsed_2kid 1
139 "!!V147 (HNHA J= 9.0 Phi=-120 +/-40 100405)" 869 1 869 44 parsed_2kid 1
140 "!!K148 (HNHA J= 7.6 Phi=-90 +/-90 100405)" 873 1 873 43 parsed_2kid 1
141
;
!!CHI ROTAMER 031207
T35
;
878 1 880 5 parsed_2kid 1
142
;
E37
assign (resid 37 and name N) (resid 37 and name CA)
(resid 37 and name CB) (resid 37 and name CG) 1.0 60.0 30.0 2
!STARTED with Ala46
E47 !RTC
;
884 1 890 10 parsed_2kid 1
143
;
E48 OL
N49 OL
E50 RTC CORRECT Check again
;
894 1 898 29 parsed_2kid 1
144 D53 902 1 902 5 parsed_2kid 1
145
;
D54 Can't tell OL
assign (resid 54 and name N) (resid 54 and name CA)
(resid 54 and name CB) (resid 54 and name CG) 1.0 60.0 30.0 2
N56 OL
I57
;
906 1 913 5 parsed_2kid 1
146 S58 917 1 917 5 parsed_2kid 1
147 I59 921 1 921 5 parsed_2kid 1
148
;
!!END RTC
H62 (TODO: current -60 or +6i0) OK RTC
;
924 1 926 41 parsed_2kid 1
149 T63 930 1 930 5 parsed_2kid 1
150
;
F72 (Added on Feb 21, 2008 because it originally had two populations: up and down. The NOE data confirmed that it's up)
assign (resid 72 and name N) (resid 72 and name CA)
(resid 72 and name CB) (resid 72 and name CG) 1.0 60.0 30.0 2
R101
assign (resid 101 and name N) (resid 101 and name CA)
(resid 101 and name CB) (resid 101 and name CG) 1.0 60.0 30.0 2
D102
;
935 1 945 13 parsed_2kid 1
151
;
V103
assign (resid 103 and name n) (resid 103 and name ca)
(resid 103 and name cb) (resid 103 and name cg1) 1.0 -60.0 30.0 2
K104
;
949 1 953 6 parsed_2kid 1
152
;
B6B7 loop is not perfectly compatible with intermol data, so tom took these out temporarily 050708
T106
assign (resid 106 and name N) (resid 106 and name CA)
(resid 106 and name CB) (resid 106 and name og1) 1.0 180.0 30.0 2
B6B7 loop is not perfectly compatible with intermol data, so tom took these out temporarily 050708
D107
assign (resid 107 and name N) (resid 107 and name CA)
(resid 107 and name CB) (resid 107 and name CG) 1.0 60.0 30.0 2
V108 (expanded from +/- 30 to 40 because of violation on 031207)
Then I decided to take it out because it violated again on 042307 with a consistent amount of angle
so I guess it's fine without this
assign (resid 108 and name n) (resid 108 and name ca)
(resid 108 and name cb) (resid 108 and name cg1) 1.0 -60.0 50.0 2
B6B7 loop is not perfectly compatible with intermol data, so tom took these out temporarily 050708
V110
assign (resid 110 and name n) (resid 110 and name ca)
(resid 110 and name cb) (resid 110 and name cg1) 1.0 180.0 30.0 2
B6B7 loop is not perfectly compatible with intermol data, so tom took these out temporarily 050708
L111 RTC 4/30 +/-60
assign (resid 111 and name n) (resid 111 and name ca)
(resid 111 and name cb) (resid 111 and name cg) 1.0 0.0 90.0 2
D112
assign (resid 112 and name N) (resid 112 and name CA)
(resid 112 and name CB) (resid 112 and name CG) 1.0 60.0 30.0 2
E113
;
957 1 987 6 parsed_2kid 1
153
;
Q114
assign (resid 114 and name N) (resid 114 and name CA)
(resid 114 and name CB) (resid 114 and name CG) 1.0 -60.0 30.0 2
T122
;
991 1 997 6 parsed_2kid 1
154
;
L123 (expanded from +/- 30 to 40 because of violation on 031207)
Then I decided to take it out because it violated again on 042307 with a consistent amount of angle
so I guess it's fine without this
assign (resid 123 and name n) (resid 123 and name ca)
(resid 123 and name cb) (resid 123 and name cg) 1.0 60.0 40.0 2
I124 (expanded from +/- 30 to 45 because of violation on 031207)
assign (resid 124 and name n) (resid 124 and name ca)
(resid 124 and name cb) (resid 124 and name cg1) 1.0 180.0 45.0 2
T125
;
1001 1 1011 6 parsed_2kid 1
155 "C126 RTC" 1015 1 1015 10 parsed_2kid 1
156
;
D127 RTC
assign (resid 127 and name N) (resid 127 and name CA)
(resid 127 and name CB) (resid 127 and name CG) 1.0 60.0 30.0 2
D128 RTC
assign (resid 128 and name N) (resid 128 and name CA)
(resid 128 and name CB) (resid 128 and name CG) 1.0 60.0 30.0 2
Y129
assign (resid 129 and name N) (resid 129 and name CA)
(resid 129 and name CB) (resid 129 and name CG) 1.0 60.0 60.0 2
N130 RTC
assign (resid 130 and name N) (resid 130 and name CA)
(resid 130 and name CB) (resid 130 and name CG) 1.0 120.0 90.0
E131 HB OL RTC
assign (resid 131 and name N) (resid 131 and name CA)
(resid 131 and name CB) (resid 131 and name CG) 1.0 60.0 30.0 2
K132 HB OL RTC
assign (resid 132 and name N) (resid 132 and name CA)
(resid 132 and name CB) (resid 132 and name CG) 1.0 -60.0 30.0 2
T133
;
1019 1 1043 6 parsed_2kid 1
157 V135 1047 1 1047 6 parsed_2kid 1
158
;
W136 (restrained to +/-60 RTC)
assign (resid 136 and name N) (resid 136 and name CA)
(resid 136 and name CB) (resid 136 and name CG) 1.0 0.0 90.0 2
MAN BY RTC
;
1051 1 1054 12 parsed_2kid 1
159
;
E137
assign (resid 137 and name N) (resid 137 and name CA)
(resid 137 and name CB) (resid 137 and name CG) 1.0 60.0 30.0 2
K138
assign (resid 138 and name N) (resid 138 and name CA)
(resid 138 and name CB) (resid 138 and name CG) 1.0 60.0 30.0 2
R139
assign (resid 139 and name N) (resid 139 and name CA)
(resid 139 and name CB) (resid 139 and name CG) 1.0 -60.0 45.0 2
I141
;
1058 1 1070 6 parsed_2kid 1
160
;
F142 (expanded from +/- 30 to 40 because of violation on 031207)
assign (resid 142 and name N) (resid 142 and name CA)
(resid 142 and name CB) (resid 142 and name CG) 1.0 60.0 40.0 2
V143
;
1074 1 1078 6 parsed_2kid 1
161 "!!I7 (HNHA J= 2.7 Phi=-60 +/-30 100405)" 1082 1 1082 41 parsed_2kid 1
162
;
peptide restraint
L702 based on NOE pattern (no NOEs from 108 HA,HG1 to 702 HN,HB1, but to HD#)
;
1087 1 1088 79 parsed_2kid 1
163
;
!!A704 Altered the phi so the methyl would face Leu39
assign (resid 703 and name C) (resid 704 and name N)
(resid 704 and name CA) (resid 704 and name C) 1.0 -90.0 70.0 2
!!A704 Altered the phi so the methyl would face Leu39 TOM 052708
;
1092 1 1095 66 parsed_2kid 1
stop_
save_