NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
544392 |
2lcr   |
17628 | cing | 2-parsed | STAR | dihedral angle | 75 |
data_2lcr_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lcr
_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_2lcr 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lcr
_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 2lcr "Master copy" parsed_2lcr
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lcr
_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 2lcr.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lcr 1
1 2lcr.mr . . XPLOR/CNS 2 distance NOE ambi 1772 parsed_2lcr 1
1 2lcr.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 75 parsed_2lcr 1
1 2lcr.mr . . XPLOR/CNS 4 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2lcr 1
1 2lcr.mr . . XPLOR/CNS 5 distance "disulfide bond" simple 0 parsed_2lcr 1
1 2lcr.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lcr 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2lcr
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -182.0 -2.0 . . 13 . C . 14 . N . 14 . CA . 14 . C parsed_2lcr 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98.0 194.0 . . 14 . N . 14 . CA . 14 . C . 15 . N parsed_2lcr 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -172.0 -94.0 . . 14 . C . 15 . N . 15 . CA . 15 . C parsed_2lcr 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82.0 190.0 . . 15 . N . 15 . CA . 15 . C . 16 . N parsed_2lcr 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -121.0 -79.0 . . 15 . C . 16 . N . 16 . CA . 16 . C parsed_2lcr 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102.0 150.0 . . 16 . N . 16 . CA . 16 . C . 17 . N parsed_2lcr 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -154.0 -16.0 . . 17 . C . 18 . N . 18 . CA . 18 . C parsed_2lcr 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.0 177.0 . . 18 . N . 18 . CA . 18 . C . 19 . N parsed_2lcr 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -188.0 -44.0 . . 19 . C . 20 . N . 20 . CA . 20 . C parsed_2lcr 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90.0 174.0 . . 20 . N . 20 . CA . 20 . C . 21 . N parsed_2lcr 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -112.0 -10.0 . . 21 . C . 22 . N . 22 . CA . 22 . C parsed_2lcr 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -121.0 -55.0 . . 22 . C . 23 . N . 23 . CA . 23 . C parsed_2lcr 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.0 57.0 . . 23 . N . 23 . CA . 23 . C . 24 . N parsed_2lcr 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -162.0 -24.0 . . 24 . C . 25 . N . 25 . CA . 25 . C parsed_2lcr 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -143.0 -35.0 . . 26 . C . 27 . N . 27 . CA . 27 . C parsed_2lcr 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -171.0 -99.0 . . 27 . C . 28 . N . 28 . CA . 28 . C parsed_2lcr 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135.0 177.0 . . 28 . N . 28 . CA . 28 . C . 29 . N parsed_2lcr 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -176.0 -110.0 . . 28 . C . 29 . N . 29 . CA . 29 . C parsed_2lcr 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 137.0 177.0 . . 29 . N . 29 . CA . 29 . C . 30 . N parsed_2lcr 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -163.0 -49.0 . . 29 . C . 30 . N . 30 . CA . 30 . C parsed_2lcr 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.0 171.0 . . 30 . N . 30 . CA . 30 . C . 31 . N parsed_2lcr 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -128.0 -38.0 . . 31 . C . 32 . N . 32 . CA . 32 . C parsed_2lcr 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.0 1.0 . . 32 . N . 32 . CA . 32 . C . 33 . N parsed_2lcr 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -181.0 -73.0 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_2lcr 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 120.0 198.0 . . 34 . N . 34 . CA . 34 . C . 35 . N parsed_2lcr 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -172.7 -99.9 . . 34 . C . 35 . N . 35 . CA . 35 . C parsed_2lcr 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122.8 172.0 . . 35 . N . 35 . CA . 35 . C . 36 . N parsed_2lcr 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -157.4 -106.6 . . 35 . C . 36 . N . 36 . CA . 36 . C parsed_2lcr 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.0 167.8 . . 36 . N . 36 . CA . 36 . C . 37 . N parsed_2lcr 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117.2 157.2 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_2lcr 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -167.3 -45.7 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_2lcr 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97.7 150.1 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_2lcr 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -143.7 -84.1 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_2lcr 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 92.2 150.2 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_2lcr 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -163.8 -51.6 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_2lcr 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73.0 205.0 . . 42 . N . 42 . CA . 42 . C . 43 . N parsed_2lcr 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -187.3 -38.5 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_2lcr 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -183.5 -11.3 . . 44 . C . 45 . N . 45 . CA . 45 . C parsed_2lcr 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19.5 211.7 . . 45 . N . 45 . CA . 45 . C . 46 . N parsed_2lcr 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -156.6 -2.2 . . 45 . C . 46 . N . 46 . CA . 46 . C parsed_2lcr 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -163.3 -76.1 . . 46 . C . 47 . N . 47 . CA . 47 . C parsed_2lcr 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121.7 168.7 . . 47 . N . 47 . CA . 47 . C . 48 . N parsed_2lcr 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -156.4 -69.6 . . 47 . C . 48 . N . 48 . CA . 48 . C parsed_2lcr 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 92.6 164.4 . . 48 . N . 48 . CA . 48 . C . 49 . N parsed_2lcr 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.5 -84.9 . . 48 . C . 49 . N . 49 . CA . 49 . C parsed_2lcr 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102.1 180.1 . . 49 . N . 49 . CA . 49 . C . 50 . N parsed_2lcr 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -149.1 -97.3 . . 49 . C . 50 . N . 50 . CA . 50 . C parsed_2lcr 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87.5 159.7 . . 50 . N . 50 . CA . 50 . C . 51 . N parsed_2lcr 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113.0 197.0 . . 52 . N . 52 . CA . 52 . C . 53 . N parsed_2lcr 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -197.2 -32.8 . . 54 . C . 55 . N . 55 . CA . 55 . C parsed_2lcr 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -127.8 -29.8 . . 55 . C . 56 . N . 56 . CA . 56 . C parsed_2lcr 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3.5 196.3 . . 56 . N . 56 . CA . 56 . C . 57 . N parsed_2lcr 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -99.1 -37.1 . . 56 . C . 57 . N . 57 . CA . 57 . C parsed_2lcr 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.8 11.6 . . 57 . N . 57 . CA . 57 . C . 58 . N parsed_2lcr 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -94.8 -34.6 . . 57 . C . 58 . N . 58 . CA . 58 . C parsed_2lcr 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.3 5.1 . . 58 . N . 58 . CA . 58 . C . 59 . N parsed_2lcr 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -185.0 -95.0 . . 59 . C . 60 . N . 60 . CA . 60 . C parsed_2lcr 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -146.0 -56.0 . . 62 . C . 63 . N . 63 . CA . 63 . C parsed_2lcr 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84.0 186.0 . . 63 . N . 63 . CA . 63 . C . 64 . N parsed_2lcr 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -154.0 -40.0 . . 69 . C . 70 . N . 70 . CA . 70 . C parsed_2lcr 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.0 177.0 . . 70 . N . 70 . CA . 70 . C . 71 . N parsed_2lcr 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -177.0 -75.0 . . 70 . C . 71 . N . 71 . CA . 71 . C parsed_2lcr 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88.0 184.0 . . 71 . N . 71 . CA . 71 . C . 72 . N parsed_2lcr 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -164.0 -104.0 . . 71 . C . 72 . N . 72 . CA . 72 . C parsed_2lcr 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133.0 187.0 . . 72 . N . 72 . CA . 72 . C . 73 . N parsed_2lcr 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -192.0 -78.0 . . 72 . C . 73 . N . 73 . CA . 73 . C parsed_2lcr 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112.0 190.0 . . 73 . N . 73 . CA . 73 . C . 74 . N parsed_2lcr 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -201.0 -27.0 . . 74 . C . 75 . N . 75 . CA . 75 . C parsed_2lcr 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117.0 183.0 . . 75 . N . 75 . CA . 75 . C . 76 . N parsed_2lcr 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -195.0 -33.0 . . 82 . C . 83 . N . 83 . CA . 83 . C parsed_2lcr 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86.0 176.0 . . 83 . N . 83 . CA . 83 . C . 84 . N parsed_2lcr 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -158.0 -20.0 . . 83 . C . 84 . N . 84 . CA . 84 . C parsed_2lcr 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -162.0 -24.0 . . 89 . C . 90 . N . 90 . CA . 90 . C parsed_2lcr 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -123.0 -39.0 . . 94 . C . 95 . N . 95 . CA . 95 . C parsed_2lcr 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 91.0 181.0 . . 95 . N . 95 . CA . 95 . C . 96 . N parsed_2lcr 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.
L14 (TALOS: Phi -92.0 +/- 30.0 , TALOS: Psi 146.0 +/- 16.0 )
;
1 1 11 63 parsed_2lcr 1
2 "V15 (TALOS: Phi -133.0 +/- 13.0 , TALOS: Psi 136.0 +/- 18.0 )" 16 1 16 64 parsed_2lcr 1
3 "T16 (TALOS: Phi -100.0 +/- 7.0 , TALOS: Psi 126.0 +/- 8.0 )" 21 1 21 64 parsed_2lcr 1
4 "T18 (TALOS: Phi -85.0 +/- 23.0 , TALOS: Psi 135.0 +/- 14.0 )" 26 1 26 63 parsed_2lcr 1
5 "E20 (TALOS: Phi -116.0 +/- 24.0 , TALOS: Psi 132.0 +/- 14.0 )" 31 1 31 64 parsed_2lcr 1
6
;
S21 (TALOS: Phi -95.0 +/- 31.0 , TALOS: Psi 133.0 +/- 28.0 )
assign (resid 20 and name C) (resid 21 and name N)
(resid 21 and name CA) (resid 21 and name C) 1.0 -95.0 93.0 2
assign (resid 21 and name N) (resid 21 and name CA)
(resid 21 and name C) (resid 22 and name N) 1.0 133.0 84.0 2
P22 (TALOS: Phi -61.0 +/- 17.0 , TALOS: Psi -33.0 +/- 11.0 )
;
36 1 41 63 parsed_2lcr 1
7
;
assign (resid 22 and name N) (resid 22 and name CA)
(resid 22 and name C) (resid 23 and name N) 1.0 -33.0 33.0 2
H23 (TALOS: Phi -88.0 +/- 11.0 , TALOS: Psi 3.0 +/- 18.0 )
;
44 1 46 63 parsed_2lcr 1
8 "K25 (TALOS: Phi -93.0 +/- 23.0 , TALOS: Psi 129.0 +/- 14.0 )" 51 1 51 63 parsed_2lcr 1
9
;
assign (resid 25 and name N) (resid 25 and name CA)
(resid 25 and name C) (resid 26 and name N) 1.0 129.0 42.0 2
P27 (TALOS: Phi -89.0 +/- 18.0 , TALOS: Psi 139.0 +/- 8.0 )
;
54 1 56 63 parsed_2lcr 1
10
;
assign (resid 27 and name N) (resid 27 and name CA)
(resid 27 and name C) (resid 28 and name N) 1.0 139.0 24.0 2
T28 (TALOS: Phi -135.0 +/- 12.0 , TALOS: Psi 156.0 +/- 7.0 )
;
59 1 61 64 parsed_2lcr 1
11 "C29 (TALOS: Phi -143.0 +/- 11.0 , TALOS: Psi 157.0 +/- 5.0 )" 66 1 66 64 parsed_2lcr 1
12 "R30 (TALOS: Phi -106.0 +/- 19.0 , TALOS: Psi 132.0 +/- 13.0 )" 71 1 71 64 parsed_2lcr 1
13 "A32 (TALOS: Phi -83.0 +/- 15.0 , TALOS: Psi -29.0 +/- 10.0 )" 76 1 76 63 parsed_2lcr 1
14 "C34 (TALOS: Phi -127.0 +/- 18.0 , TALOS: Psi 159.0 +/- 13.0 )" 81 1 81 64 parsed_2lcr 1
15 "T35 (TALOS: Phi -136.3 +/- 12.1 , TALOS: Psi 147.4 +/- 8.2 )" 86 1 86 64 parsed_2lcr 1
16 "V36 (TALOS: Phi -132.0 +/- 8.5 , TALOS: Psi 130.4 +/- 12.5 )" 91 1 91 64 parsed_2lcr 1
17
;
V37 (TALOS: Phi -121.6 +/- 10.1 , TALOS: Psi 137.2 +/- 6.5 )
assign (resid 36 and name C) (resid 37 and name N)
(resid 37 and name CA) (resid 37 and name C) 1.0 -121.6 30.2 2
;
96 1 98 78 parsed_2lcr 1
18 "L38 (TALOS: Phi -106.5 +/- 20.3 , TALOS: Psi 123.9 +/- 8.7 )" 101 1 101 64 parsed_2lcr 1
19 "V39 (TALOS: Phi -113.9 +/- 9.9 , TALOS: Psi 121.2 +/- 9.7 )" 106 1 106 64 parsed_2lcr 1
20 "R40 (TALOS: Phi -107.7 +/- 18.7 , TALOS: Psi 124.8 +/- 7.9 )" 111 1 111 64 parsed_2lcr 1
21
;
assign (resid 40 and name N) (resid 40 and name CA)
(resid 40 and name C) (resid 41 and name N) 1.0 124.8 23.7 2
E42 (TALOS: Phi -78.0 +/- 31.0 , TALOS: Psi 139.0 +/- 22.0 )
assign (resid 41 and name C) (resid 42 and name N)
(resid 42 and name CA) (resid 42 and name C) 1.0 -78.0 93.0 2
;
114 1 118 77 parsed_2lcr 1
22 "R44 (TALOS: Phi -112.9 +/- 24.8 , TALOS: Psi 149.9 +/- 16.4 )" 121 1 121 64 parsed_2lcr 1
23
;
assign (resid 44 and name N) (resid 44 and name CA)
(resid 44 and name C) (resid 45 and name N) 1.0 149.9 49.3 2
H45 (TALOS: Phi -97.4 +/- 28.7 , TALOS: Psi 115.6 +/- 32.0 )
;
124 1 126 63 parsed_2lcr 1
24 "P46 (TALOS: Phi -79.4 +/- 25.8 , TALOS: Psi 141.1 +/- 11.3 )" 131 1 131 63 parsed_2lcr 1
25
;
assign (resid 46 and name N) (resid 46 and name CA)
(resid 46 and name C) (resid 47 and name N) 1.0 141.1 33.8 2
Q47 (TALOS: Phi -119.7 +/- 14.5 , TALOS: Psi 145.2 +/- 7.8 )
;
134 1 136 64 parsed_2lcr 1
26 "E48 (TALOS: Phi -113.0 +/- 14.5 , TALOS: Psi 128.5 +/- 12.0 )" 141 1 141 64 parsed_2lcr 1
27 "H49 (TALOS: Phi -121.7 +/- 12.3 , TALOS: Psi 141.1 +/- 13.0 )" 146 1 146 64 parsed_2lcr 1
28 "R50 (TALOS: Phi -123.2 +/- 8.6 , TALOS: Psi 123.6 +/- 12.0 )" 151 1 151 64 parsed_2lcr 1
29
;
C52 (TALOS: Phi -138.0 +/- 9.0 , TALOS: Psi 155.0 +/- 14.0 )
assign (resid 51 and name C) (resid 52 and name N)
(resid 52 and name CA) (resid 52 and name C) 1.0 -138.0 27.0 2
;
156 1 158 78 parsed_2lcr 1
30 "L55 (TALOS: Phi -115.0 +/- 27.4 , TALOS: Psi 159.3 +/- 12.7 )" 161 1 161 64 parsed_2lcr 1
31
;
assign (resid 55 and name N) (resid 55 and name CA)
(resid 55 and name C) (resid 56 and name N) 1.0 159.3 38.1 2
H56 (TALOS: Phi -78.8 +/- 16.3 , TALOS: Psi 99.9 +/- 32.1 )
;
164 1 166 63 parsed_2lcr 1
32 "R57 (TALOS: Phi -68.1 +/- 10.3 , TALOS: Psi -29.1 +/- 13.6 )" 171 1 171 63 parsed_2lcr 1
33 "E58 (TALOS: Phi -64.7 +/- 10.0 , TALOS: Psi -34.1 +/- 13.1 )" 176 1 176 63 parsed_2lcr 1
34 "C60 (TALOS: Phi -140.0 +/- 15.0 , TALOS: Psi 157.0 +/- 7.0 )" 181 1 181 64 parsed_2lcr 1
35
;
assign (resid 60 and name N) (resid 60 and name CA)
(resid 60 and name C) (resid 61 and name N) 1.0 157.0 21.0 2
R63 (TALOS: Phi -101.0 +/- 15.0 , TALOS: Psi 135.0 +/- 17.0 )
;
184 1 186 64 parsed_2lcr 1
36 "H70 (TALOS: Phi -97.0 +/- 19.0 , TALOS: Psi 135.0 +/- 14.0 )" 191 1 191 63 parsed_2lcr 1
37 "Y71 (TALOS: Phi -126.0 +/- 17.0 , TALOS: Psi 136.0 +/- 16.0 )" 196 1 196 64 parsed_2lcr 1
38 "C72 (TALOS: Phi -134.0 +/- 10.0 , TALOS: Psi 160.0 +/- 9.0 )" 201 1 201 64 parsed_2lcr 1
39 "C73 (TALOS: Phi -135.0 +/- 19.0 , TALOS: Psi 151.0 +/- 13.0 )" 206 1 206 64 parsed_2lcr 1
40 "S75 (TALOS: Phi -114.0 +/- 29.0 , TALOS: Psi 150.0 +/- 11.0 )" 211 1 211 64 parsed_2lcr 1
41 "S83 (TALOS: Phi -114.0 +/- 27.0 , TALOS: Psi 131.0 +/- 15.0 )" 216 1 216 64 parsed_2lcr 1
42 "L84 (TALOS: Phi -89.0 +/- 23.0 , TALOS: Psi 132.0 +/- 15.0 )" 221 1 221 63 parsed_2lcr 1
43
;
assign (resid 84 and name N) (resid 84 and name CA)
(resid 84 and name C) (resid 85 and name N) 1.0 132.0 45.0 2
Q90 (TALOS: Phi -93.0 +/- 23.0 , TALOS: Psi 132.0 +/- 28.0 )
;
224 1 226 63 parsed_2lcr 1
44
;
assign (resid 90 and name N) (resid 90 and name CA)
(resid 90 and name C) (resid 91 and name N) 1.0 132.0 84.0 2
Q95 (TALOS: Phi -81.0 +/- 14.0 , TALOS: Psi 136.0 +/- 15.0 )
;
229 1 231 63 parsed_2lcr 1
45
;
assign (resid 80 and name c ) (resid 81 and name n )
(resid 81 and name ca) (resid 81 and name c ) 7.68 0.850
assign (resid 81 and name c ) (resid 82 and name n )
(resid 82 and name ca) (resid 82 and name c ) 6.52 0.400
assign (resid 83 and name c ) (resid 84 and name n )
(resid 84 and name ca) (resid 84 and name c ) 7.98 0.930
assign (resid 84 and name c ) (resid 85 and name n )
(resid 85 and name ca) (resid 85 and name c ) 7.45 0.400
assign (resid 85 and name c ) (resid 86 and name n )
(resid 86 and name ca) (resid 86 and name c ) 6.45 0.060
assign (resid 86 and name c ) (resid 87 and name n )
(resid 87 and name ca) (resid 87 and name c ) 6.01 0.060
assign (resid 87 and name c ) (resid 88 and name n )
(resid 88 and name ca) (resid 88 and name c ) 5.56 0.400
assign (resid 88 and name c ) (resid 89 and name n )
(resid 89 and name ca) (resid 89 and name c ) 6.98 0.020
assign (resid 89 and name c ) (resid 90 and name n )
(resid 90 and name ca) (resid 90 and name c ) 6.61 0.020
assign (resid 92 and name c ) (resid 93 and name n )
(resid 93 and name ca) (resid 93 and name c ) 6.40 0.020
assign (resid 100 and name c ) (resid 101 and name n )
(resid 101 and name ca) (resid 101 and name c ) 7.18 0.010
;
328 1 349 73 parsed_2lcr 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
;
assign (resid 14 and name c ) (resid 15 and name n )
(resid 15 and name ca) (resid 15 and name c ) 8.54 0.090
;
236 1 237 69 parsed_2lcr 1
2
;
assign (resid 15 and name c ) (resid 16 and name n )
(resid 16 and name ca) (resid 16 and name c ) 7.42 0.120
;
238 1 239 69 parsed_2lcr 1
3
;
assign (resid 16 and name c ) (resid 17 and name n )
(resid 17 and name ca) (resid 17 and name c ) 8.62 0.160
!assign (resid 17 and name c ) (resid 18 and name n )
! (resid 18 and name ca) (resid 18 and name c ) 5.56 0.400 !! changed from 0.180!!
!assign (resid 18 and name c ) (resid 19 and name n )
! (resid 19 and name ca) (resid 19 and name c ) 8.46 0.400
!assign (resid 19 and name c ) (resid 20 and name n )
! (resid 20 and name ca) (resid 20 and name c ) 7.13 0.160
!assign (resid 20 and name c ) (resid 21 and name n )
! (resid 21 and name ca) (resid 21 and name c ) 3.52 0.090
!assign (resid 22 and name c ) (resid 23 and name n )
! (resid 23 and name ca) (resid 23 and name c ) 7.17 0.640
!assign (resid 23 and name c ) (resid 24 and name n )
! (resid 24 and name ca) (resid 24 and name c ) 5.12 0.100
!assign (resid 27 and name c ) (resid 28 and name n )
! (resid 28 and name ca) (resid 28 and name c ) 7.60 0.040
;
240 1 255 70 parsed_2lcr 1
4
;
assign (resid 28 and name c ) (resid 29 and name n )
(resid 29 and name ca) (resid 29 and name c ) 7.05 0.100
;
256 1 257 69 parsed_2lcr 1
5
;
assign (resid 29 and name c ) (resid 30 and name n )
(resid 30 and name ca) (resid 30 and name c ) 8.28 0.080
!assign (resid 31 and name c ) (resid 32 and name n )
! (resid 32 and name ca) (resid 32 and name c ) 5.53 0.090
;
258 1 261 70 parsed_2lcr 1
6
;
assign (resid 32 and name c ) (resid 33 and name n )
(resid 33 and name ca) (resid 33 and name c ) 5.09 0.080
!assign (resid 33 and name c ) (resid 34 and name n )
! (resid 34 and name ca) (resid 34 and name c ) 5.79 0.350
!assign (resid 34 and name c ) (resid 35 and name n )
! (resid 35 and name ca) (resid 35 and name c ) 8.73 0.170
!assign (resid 35 and name c ) (resid 36 and name n )
! (resid 36 and name ca) (resid 36 and name c ) 7.23 0.220
;
262 1 269 70 parsed_2lcr 1
7
;
assign (resid 36 and name c ) (resid 37 and name n )
(resid 37 and name ca) (resid 37 and name c ) 8.21 0.130
;
270 1 271 69 parsed_2lcr 1
8
;
assign (resid 37 and name c ) (resid 38 and name n )
(resid 38 and name ca) (resid 38 and name c ) 7.59 0.260
;
272 1 273 69 parsed_2lcr 1
9
;
assign (resid 38 and name c ) (resid 39 and name n )
(resid 39 and name ca) (resid 39 and name c ) 8.46 0.110
!assign (resid 39 and name c ) (resid 40 and name n )
! (resid 40 and name ca) (resid 40 and name c ) 7.81 0.400
!assign (resid 40 and name c ) (resid 41 and name n )
! (resid 41 and name ca) (resid 41 and name c ) 7.30 0.030
!assign (resid 41 and name c ) (resid 42 and name n )
! (resid 42 and name ca) (resid 42 and name c ) 3.47 0.050
!assign (resid 43 and name c ) (resid 44 and name n )
! (resid 44 and name ca) (resid 44 and name c ) 7.83 0.400
;
274 1 283 70 parsed_2lcr 1
10
;
assign (resid 47 and name c ) (resid 48 and name n )
(resid 48 and name ca) (resid 48 and name c ) 7.34 0.070
!assign (resid 48 and name c ) (resid 49 and name n )
! (resid 49 and name ca) (resid 49 and name c ) 8.50 0.140
;
284 1 287 70 parsed_2lcr 1
11
;
assign (resid 51 and name c ) (resid 52 and name n )
(resid 52 and name ca) (resid 52 and name c ) 8.90 0.160
;
288 1 289 69 parsed_2lcr 1
12
;
assign (resid 53 and name c ) (resid 54 and name n )
(resid 54 and name ca) (resid 54 and name c ) 8.30 0.420
!assign (resid 56 and name c ) (resid 57 and name n )
! (resid 57 and name ca) (resid 57 and name c ) 3.33 1.030
!assign (resid 57 and name c ) (resid 58 and name n )
! (resid 58 and name ca) (resid 58 and name c ) 6.41 2.750
;
290 1 295 70 parsed_2lcr 1
13
;
assign (resid 58 and name c ) (resid 59 and name n )
(resid 59 and name ca) (resid 59 and name c ) 5.89 0.310
!assign (resid 59 and name c ) (resid 60 and name n )
! (resid 60 and name ca) (resid 60 and name c ) 5.11 0.200
!assign (resid 60 and name c ) (resid 61 and name n )
! (resid 61 and name ca) (resid 61 and name c ) 8.36 0.710
!assign (resid 62 and name c ) (resid 63 and name n )
! (resid 63 and name ca) (resid 63 and name c ) 6.68 0.100
;
296 1 303 70 parsed_2lcr 1
14
;
assign (resid 64 and name c ) (resid 65 and name n )
(resid 65 and name ca) (resid 65 and name c ) 7.87 0.370
!assign (resid 65 and name c ) (resid 66 and name n )
! (resid 66 and name ca) (resid 66 and name c ) 5.40 0.720
!assign (resid 66 and name c ) (resid 67 and name n )
! (resid 67 and name ca) (resid 67 and name c ) 6.87 0.110
!assign (resid 68 and name c ) (resid 69 and name n )
! (resid 69 and name ca) (resid 69 and name c ) 7.71 0.310
!assign (resid 69 and name c ) (resid 70 and name n )
! (resid 70 and name ca) (resid 70 and name c ) 6.33 0.440
!assign (resid 70 and name c ) (resid 71 and name n )
! (resid 71 and name ca) (resid 71 and name c ) 7.96 0.500
!assign (resid 71 and name c ) (resid 72 and name n )
! (resid 72 and name ca) (resid 72 and name c ) 8.27 0.190
!assign (resid 72 and name c ) (resid 73 and name n )
! (resid 73 and name ca) (resid 73 and name c ) 6.32 0.120
!assign (resid 74 and name c ) (resid 75 and name n )
! (resid 75 and name ca) (resid 75 and name c ) 7.54 0.060
;
304 1 321 70 parsed_2lcr 1
15
;
assign (resid 76 and name c ) (resid 77 and name n )
(resid 77 and name ca) (resid 77 and name c ) 6.53 0.400
!assign (resid 77 and name c ) (resid 78 and name n )
! (resid 78 and name ca) (resid 78 and name c ) 1.90 0.230
;
322 1 325 70 parsed_2lcr 1
stop_
save_
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