NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
557413 |
2lyp   |
17895 | cing | 2-parsed | STAR | dihedral angle | 96 |
data_2lyp_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lyp
_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_2lyp 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lyp
_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 2lyp "Master copy" parsed_2lyp
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lyp
_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 2lyp.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lyp 1
1 2lyp.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 96 parsed_2lyp 1
1 2lyp.mr . . XPLOR/CNS 3 distance NOE simple 0 parsed_2lyp 1
1 2lyp.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lyp 1
stop_
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2lyp
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 2
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -113.66 -33.66 . A 1 . C A 2 . N A 2 . CA A 2 . C parsed_2lyp 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.61 -50.61 . A 5 . C A 6 . N A 6 . CA A 6 . C parsed_2lyp 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.99 -48.99 . A 6 . C A 7 . N A 7 . CA A 7 . C parsed_2lyp 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.44 -50.44 . A 7 . C A 8 . N A 8 . CA A 8 . C parsed_2lyp 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.23 -55.23 . A 8 . C A 9 . N A 9 . CA A 9 . C parsed_2lyp 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.19 -50.19 . A 9 . C A 10 . N A 10 . CA A 10 . C parsed_2lyp 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.36 -55.36 . A 10 . C A 11 . N A 11 . CA A 11 . C parsed_2lyp 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.74 -52.74 . A 11 . C A 12 . N A 12 . CA A 12 . C parsed_2lyp 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -107.83 -67.83 . A 12 . C A 13 . N A 13 . CA A 13 . C parsed_2lyp 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27.08 87.08 . A 13 . C A 14 . N A 14 . CA A 14 . C parsed_2lyp 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -132.59 -72.59 . A 14 . C A 15 . N A 15 . CA A 15 . C parsed_2lyp 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96.39 -56.39 . A 15 . C A 16 . N A 16 . CA A 16 . C parsed_2lyp 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -64.75 -44.75 . A 16 . C A 17 . N A 17 . CA A 17 . C parsed_2lyp 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.26 -56.26 . A 17 . C A 18 . N A 18 . CA A 18 . C parsed_2lyp 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -75.02 -55.02 . A 18 . C A 19 . N A 19 . CA A 19 . C parsed_2lyp 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.47 -52.47 . A 19 . C A 20 . N A 20 . CA A 20 . C parsed_2lyp 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.49 -51.49 . A 20 . C A 21 . N A 21 . CA A 21 . C parsed_2lyp 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.37 -51.37 . A 21 . C A 22 . N A 22 . CA A 22 . C parsed_2lyp 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.02 -51.02 . A 22 . C A 23 . N A 23 . CA A 23 . C parsed_2lyp 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.11 -85.11 . A 23 . C A 24 . N A 24 . CA A 24 . C parsed_2lyp 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40.07 80.07 . A 24 . C A 25 . N A 25 . CA A 25 . C parsed_2lyp 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.89 -100.89 . A 25 . C A 26 . N A 26 . CA A 26 . C parsed_2lyp 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.52 -50.52 . A 26 . C A 27 . N A 27 . CA A 27 . C parsed_2lyp 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.04 -52.04 . A 27 . C A 28 . N A 28 . CA A 28 . C parsed_2lyp 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.17 -54.17 . A 28 . C A 29 . N A 29 . CA A 29 . C parsed_2lyp 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.17 -58.17 . A 29 . C A 30 . N A 30 . CA A 30 . C parsed_2lyp 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.89 -56.89 . A 30 . C A 31 . N A 31 . CA A 31 . C parsed_2lyp 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.03 -52.03 . A 31 . C A 32 . N A 32 . CA A 32 . C parsed_2lyp 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.45 -51.45 . A 32 . C A 33 . N A 33 . CA A 33 . C parsed_2lyp 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.32 -52.32 . A 33 . C A 34 . N A 34 . CA A 34 . C parsed_2lyp 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.58 -49.58 . A 34 . C A 35 . N A 35 . CA A 35 . C parsed_2lyp 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.17 -35.17 . A 39 . C A 40 . N A 40 . CA A 40 . C parsed_2lyp 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -101.10 -41.10 . A 41 . C A 42 . N A 42 . CA A 42 . C parsed_2lyp 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.31 -51.31 . A 42 . C A 43 . N A 43 . CA A 43 . C parsed_2lyp 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.87 -51.87 . A 43 . C A 44 . N A 44 . CA A 44 . C parsed_2lyp 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.18 -57.18 . A 44 . C A 45 . N A 45 . CA A 45 . C parsed_2lyp 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.02 -52.02 . A 45 . C A 46 . N A 46 . CA A 46 . C parsed_2lyp 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.56 -56.56 . A 46 . C A 47 . N A 47 . CA A 47 . C parsed_2lyp 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.17 -53.17 . A 47 . C A 48 . N A 48 . CA A 48 . C parsed_2lyp 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.62 -52.62 . A 48 . C A 49 . N A 49 . CA A 49 . C parsed_2lyp 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -69.37 -49.37 . A 49 . C A 50 . N A 50 . CA A 50 . C parsed_2lyp 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.43 -54.43 . A 50 . C A 51 . N A 51 . CA A 51 . C parsed_2lyp 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.09 -52.09 . A 51 . C A 52 . N A 52 . CA A 52 . C parsed_2lyp 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81.94 -61.94 . A 52 . C A 53 . N A 53 . CA A 53 . C parsed_2lyp 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165.24 -105.24 . A 54 . C A 55 . N A 55 . CA A 55 . C parsed_2lyp 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -68.75 -48.75 . A 56 . C A 57 . N A 57 . CA A 57 . C parsed_2lyp 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -76.33 -56.33 . A 57 . C A 58 . N A 58 . CA A 58 . C parsed_2lyp 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.56 -58.56 . A 58 . C A 59 . N A 59 . CA A 59 . C parsed_2lyp 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.67 -29.67 . A 6 . N A 6 . CA A 6 . C A 7 . N parsed_2lyp 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -56.24 -34.24 . A 7 . N A 7 . CA A 7 . C A 8 . N parsed_2lyp 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.04 -31.04 . A 8 . N A 8 . CA A 8 . C A 9 . N parsed_2lyp 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.71 -32.71 . A 9 . N A 9 . CA A 9 . C A 10 . N parsed_2lyp 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.89 -33.89 . A 10 . N A 10 . CA A 10 . C A 11 . N parsed_2lyp 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -48.02 -26.02 . A 11 . N A 11 . CA A 11 . C A 12 . N parsed_2lyp 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -47.53 -25.53 . A 12 . N A 12 . CA A 12 . C A 13 . N parsed_2lyp 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.63 26.37 . A 13 . N A 13 . CA A 13 . C A 14 . N parsed_2lyp 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9.18 73.18 . A 14 . N A 14 . CA A 14 . C A 15 . N parsed_2lyp 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98.82 162.82 . A 15 . N A 15 . CA A 15 . C A 16 . N parsed_2lyp 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142.40 186.40 . A 16 . N A 16 . CA A 16 . C A 17 . N parsed_2lyp 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.79 -32.79 . A 17 . N A 17 . CA A 17 . C A 18 . N parsed_2lyp 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.10 -29.10 . A 18 . N A 18 . CA A 18 . C A 19 . N parsed_2lyp 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.31 -31.31 . A 19 . N A 19 . CA A 19 . C A 20 . N parsed_2lyp 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.20 -32.20 . A 20 . N A 20 . CA A 20 . C A 21 . N parsed_2lyp 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.71 -31.71 . A 21 . N A 21 . CA A 21 . C A 22 . N parsed_2lyp 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.36 -30.36 . A 22 . N A 22 . CA A 22 . C A 23 . N parsed_2lyp 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.00 -28.00 . A 23 . N A 23 . CA A 23 . C A 24 . N parsed_2lyp 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -11.93 10.07 . A 24 . N A 24 . CA A 24 . C A 25 . N parsed_2lyp 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.00 184.00 . A 26 . N A 26 . CA A 26 . C A 27 . N parsed_2lyp 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.19 -29.19 . A 28 . N A 28 . CA A 28 . C A 29 . N parsed_2lyp 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.58 -28.58 . A 29 . N A 29 . CA A 29 . C A 30 . N parsed_2lyp 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.51 -32.51 . A 30 . N A 30 . CA A 30 . C A 31 . N parsed_2lyp 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.95 -30.95 . A 31 . N A 31 . CA A 31 . C A 32 . N parsed_2lyp 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.80 -32.80 . A 32 . N A 32 . CA A 32 . C A 33 . N parsed_2lyp 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.46 -33.46 . A 33 . N A 33 . CA A 33 . C A 34 . N parsed_2lyp 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -56.83 -34.83 . A 34 . N A 34 . CA A 34 . C A 35 . N parsed_2lyp 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.05 -29.05 . A 35 . N A 35 . CA A 35 . C A 36 . N parsed_2lyp 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122.61 186.61 . A 39 . N A 39 . CA A 39 . C A 40 . N parsed_2lyp 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97.49 161.49 . A 40 . N A 40 . CA A 40 . C A 41 . N parsed_2lyp 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125.85 189.85 . A 42 . N A 42 . CA A 42 . C A 43 . N parsed_2lyp 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.97 -28.97 . A 43 . N A 43 . CA A 43 . C A 44 . N parsed_2lyp 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.80 -31.80 . A 44 . N A 44 . CA A 44 . C A 45 . N parsed_2lyp 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -48.01 -26.01 . A 45 . N A 45 . CA A 45 . C A 46 . N parsed_2lyp 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -54.01 -32.01 . A 46 . N A 46 . CA A 46 . C A 47 . N parsed_2lyp 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.83 -28.83 . A 47 . N A 47 . CA A 47 . C A 48 . N parsed_2lyp 1
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.82 -29.82 . A 48 . N A 48 . CA A 48 . C A 49 . N parsed_2lyp 1
86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.74 -33.74 . A 49 . N A 49 . CA A 49 . C A 50 . N parsed_2lyp 1
87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.94 -30.94 . A 50 . N A 50 . CA A 50 . C A 51 . N parsed_2lyp 1
88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -56.65 -34.65 . A 51 . N A 51 . CA A 51 . C A 52 . N parsed_2lyp 1
89 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.92 -31.92 . A 52 . N A 52 . CA A 52 . C A 53 . N parsed_2lyp 1
90 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -42.66 -20.66 . A 53 . N A 53 . CA A 53 . C A 54 . N parsed_2lyp 1
91 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13.19 77.19 . A 54 . N A 54 . CA A 54 . C A 55 . N parsed_2lyp 1
92 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114.80 178.80 . A 55 . N A 55 . CA A 55 . C A 56 . N parsed_2lyp 1
93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.59 -31.59 . A 57 . N A 57 . CA A 57 . C A 58 . N parsed_2lyp 1
94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -43.20 -21.20 . A 58 . N A 58 . CA A 58 . C A 59 . N parsed_2lyp 1
95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.53 -28.53 . A 59 . N A 59 . CA A 59 . C A 60 . N parsed_2lyp 1
96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.00 -33.00 . A 60 . N A 60 . CA A 60 . C A 61 . N parsed_2lyp 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
;
! { Dihedral Angle Restraints }
!phi C(i-1)-N(i)-CA(i)-C(i)
I2
;
1 1 4 6 parsed_2lyp 1
2
;
I3
assign
(resid 2 and name C and segid A )
(resid 3 and name N and segid A )
(resid 3 and name CA and segid A )
(resid 3 and name C and segid A ) 1 -81.16 40.00 2
N4
assign
(resid 3 and name C and segid A )
(resid 4 and name N and segid A )
(resid 4 and name CA and segid A )
(resid 4 and name C and segid A ) 1 -109.43 30.00 2
N5
assign
(resid 4 and name C and segid A )
(resid 5 and name N and segid A )
(resid 5 and name CA and segid A )
(resid 5 and name C and segid A ) 1 -80.63 20.00 2
L6
;
11 1 32 6 parsed_2lyp 1
3 K7 39 1 39 6 parsed_2lyp 1
4 L8 46 1 46 6 parsed_2lyp 1
5 I9 53 1 53 6 parsed_2lyp 1
6 R10 60 1 60 7 parsed_2lyp 1
7 E11 67 1 67 7 parsed_2lyp 1
8 K12 74 1 74 7 parsed_2lyp 1
9 K13 81 1 81 7 parsed_2lyp 1
10 K14 88 1 88 7 parsed_2lyp 1
11 I15 95 1 95 7 parsed_2lyp 1
12 S16 102 1 102 7 parsed_2lyp 1
13 Q17 109 1 109 7 parsed_2lyp 1
14 S18 116 1 116 7 parsed_2lyp 1
15 E19 123 1 123 7 parsed_2lyp 1
16 L20 130 1 130 7 parsed_2lyp 1
17 A21 137 1 137 7 parsed_2lyp 1
18 A22 144 1 144 7 parsed_2lyp 1
19 L23 151 1 151 7 parsed_2lyp 1
20 L24 158 1 158 7 parsed_2lyp 1
21 E25 165 1 165 7 parsed_2lyp 1
22 V26 172 1 172 7 parsed_2lyp 1
23 S27 179 1 179 7 parsed_2lyp 1
24 R28 186 1 186 7 parsed_2lyp 1
25 Q29 193 1 193 7 parsed_2lyp 1
26 T30 200 1 200 7 parsed_2lyp 1
27 I31 207 1 207 7 parsed_2lyp 1
28 N32 214 1 214 7 parsed_2lyp 1
29 G33 221 1 221 7 parsed_2lyp 1
30 I34 228 1 228 7 parsed_2lyp 1
31 E35 235 1 235 7 parsed_2lyp 1
32
;
K36
assign
(resid 35 and name C and segid A )
(resid 36 and name N and segid A )
(resid 36 and name CA and segid A )
(resid 36 and name C and segid A ) 1 -92.76 10.00 2
N37
assign
(resid 36 and name C and segid A )
(resid 37 and name N and segid A )
(resid 37 and name CA and segid A )
(resid 37 and name C and segid A ) 1 -70.37 30.00 2
K38
assign
(resid 37 and name C and segid A )
(resid 38 and name N and segid A )
(resid 38 and name CA and segid A )
(resid 38 and name C and segid A ) 1 -76.27 30.00 2
Y39
assign
(resid 38 and name C and segid A )
(resid 39 and name N and segid A )
(resid 39 and name CA and segid A )
(resid 39 and name C and segid A ) 1 -87.28 30.00 2
N40
;
242 1 270 7 parsed_2lyp 1
33
;
P41
assign
(resid 40 and name C and segid A )
(resid 41 and name N and segid A )
(resid 41 and name CA and segid A )
(resid 41 and name C and segid A ) 1 -57.69 30.00 2
S42
;
277 1 284 7 parsed_2lyp 1
34 L43 291 1 291 7 parsed_2lyp 1
35 Q44 298 1 298 7 parsed_2lyp 1
36 L45 305 1 305 7 parsed_2lyp 1
37 A46 312 1 312 7 parsed_2lyp 1
38 L47 319 1 319 7 parsed_2lyp 1
39 K48 326 1 326 7 parsed_2lyp 1
40 I49 333 1 333 7 parsed_2lyp 1
41 A50 340 1 340 7 parsed_2lyp 1
42 Y51 347 1 347 7 parsed_2lyp 1
43 Y52 354 1 354 7 parsed_2lyp 1
44 L53 361 1 361 7 parsed_2lyp 1
45
;
N54
assign
(resid 53 and name C and segid A )
(resid 54 and name N and segid A )
(resid 54 and name CA and segid A )
(resid 54 and name C and segid A ) 1 -66.91 30.00 2
T55
;
368 1 375 7 parsed_2lyp 1
46
;
P56
assign
(resid 55 and name C and segid A )
(resid 56 and name N and segid A )
(resid 56 and name CA and segid A )
(resid 56 and name C and segid A ) 1 -63.92 30.00 2
L57
;
382 1 389 7 parsed_2lyp 1
47 E58 396 1 396 7 parsed_2lyp 1
48 D59 403 1 403 7 parsed_2lyp 1
49
;
I60
assign
(resid 59 and name C and segid A )
(resid 60 and name N and segid A )
(resid 60 and name CA and segid A )
(resid 60 and name C and segid A ) 1 -63.62 10.00 2
F61
assign
(resid 60 and name C and segid A )
(resid 61 and name N and segid A )
(resid 61 and name CA and segid A )
(resid 61 and name C and segid A ) 1 -69.26 10.00 2
Q62
assign
(resid 61 and name C and segid A )
(resid 62 and name N and segid A )
(resid 62 and name CA and segid A )
(resid 62 and name C and segid A ) 1 -118.02 20.00 2
W63
assign
(resid 62 and name C and segid A )
(resid 63 and name N and segid A )
(resid 63 and name CA and segid A )
(resid 63 and name C and segid A ) 1 -94.54 20.00 2
Q64
assign
(resid 63 and name C and segid A )
(resid 64 and name N and segid A )
(resid 64 and name CA and segid A )
(resid 64 and name C and segid A ) 1 -129.61 20.00 2
P65
assign
(resid 64 and name C and segid A )
(resid 65 and name N and segid A )
(resid 65 and name CA and segid A )
(resid 65 and name C and segid A ) 1 -70.40 30.00 2
! { Dihedral Angle Restraints }
!psi N(i)-CA(i)-C(i)-N(i+1)
I2
assign
(resid 2 and name N and segid A )
(resid 2 and name CA and segid A )
(resid 2 and name C and segid A )
(resid 3 and name N and segid A ) 1 125.15 42.00 2
I3
assign
(resid 3 and name N and segid A )
(resid 3 and name CA and segid A )
(resid 3 and name C and segid A )
(resid 4 and name N and segid A ) 1 135.64 42.00 2
N4
assign
(resid 4 and name N and segid A )
(resid 4 and name CA and segid A )
(resid 4 and name C and segid A )
(resid 5 and name N and segid A ) 1 127.67 32.00 2
N5
assign
(resid 5 and name N and segid A )
(resid 5 and name CA and segid A )
(resid 5 and name C and segid A )
(resid 6 and name N and segid A ) 1 162.15 22.00 2
L6
;
410 1 485 6 parsed_2lyp 1
50 K7 492 1 492 6 parsed_2lyp 1
51 L8 499 1 499 6 parsed_2lyp 1
52 I9 506 1 506 6 parsed_2lyp 1
53 R10 513 1 513 7 parsed_2lyp 1
54 E11 520 1 520 7 parsed_2lyp 1
55 K12 527 1 527 7 parsed_2lyp 1
56 K13 534 1 534 7 parsed_2lyp 1
57 K14 541 1 541 7 parsed_2lyp 1
58 I15 548 1 548 7 parsed_2lyp 1
59 S16 555 1 555 7 parsed_2lyp 1
60 Q17 562 1 562 7 parsed_2lyp 1
61 S18 569 1 569 7 parsed_2lyp 1
62 E19 576 1 576 7 parsed_2lyp 1
63 L20 583 1 583 7 parsed_2lyp 1
64 A21 590 1 590 7 parsed_2lyp 1
65 A22 597 1 597 7 parsed_2lyp 1
66 L23 604 1 604 7 parsed_2lyp 1
67 L24 611 1 611 7 parsed_2lyp 1
68
;
E25
assign
(resid 25 and name N and segid A )
(resid 25 and name CA and segid A )
(resid 25 and name C and segid A )
(resid 26 and name N and segid A ) 1 45.91 32.00 2
V26
;
618 1 625 7 parsed_2lyp 1
69
;
S27
assign
(resid 27 and name N and segid A )
(resid 27 and name CA and segid A )
(resid 27 and name C and segid A )
(resid 28 and name N and segid A ) 1 -40.00 11.00 2
R28
;
632 1 639 7 parsed_2lyp 1
70 Q29 646 1 646 7 parsed_2lyp 1
71 T30 653 1 653 7 parsed_2lyp 1
72 I31 660 1 660 7 parsed_2lyp 1
73 N32 667 1 667 7 parsed_2lyp 1
74 G33 674 1 674 7 parsed_2lyp 1
75 I34 681 1 681 7 parsed_2lyp 1
76 E35 688 1 688 7 parsed_2lyp 1
77
;
K36
assign
(resid 36 and name N and segid A )
(resid 36 and name CA and segid A )
(resid 36 and name C and segid A )
(resid 37 and name N and segid A ) 1 0.83 11.00 2
N37
assign
(resid 37 and name N and segid A )
(resid 37 and name CA and segid A )
(resid 37 and name C and segid A )
(resid 38 and name N and segid A ) 1 -38.83 32.00 2
K38
assign
(resid 38 and name N and segid A )
(resid 38 and name CA and segid A )
(resid 38 and name C and segid A )
(resid 39 and name N and segid A ) 1 -23.53 32.00 2
Y39
;
695 1 716 7 parsed_2lyp 1
78 N40 723 1 723 7 parsed_2lyp 1
79
;
P41
assign
(resid 41 and name N and segid A )
(resid 41 and name CA and segid A )
(resid 41 and name C and segid A )
(resid 42 and name N and segid A ) 1 137.03 32.00 2
S42
;
730 1 737 7 parsed_2lyp 1
80 L43 744 1 744 7 parsed_2lyp 1
81 Q44 751 1 751 7 parsed_2lyp 1
82 L45 758 1 758 7 parsed_2lyp 1
83 A46 765 1 765 7 parsed_2lyp 1
84 L47 772 1 772 7 parsed_2lyp 1
85 K48 779 1 779 7 parsed_2lyp 1
86 I49 786 1 786 7 parsed_2lyp 1
87 A50 793 1 793 7 parsed_2lyp 1
88 Y51 800 1 800 7 parsed_2lyp 1
89 Y52 807 1 807 7 parsed_2lyp 1
90 L53 814 1 814 7 parsed_2lyp 1
91 N54 821 1 821 7 parsed_2lyp 1
92 T55 828 1 828 7 parsed_2lyp 1
93
;
P56
assign
(resid 56 and name N and segid A )
(resid 56 and name CA and segid A )
(resid 56 and name C and segid A )
(resid 57 and name N and segid A ) 1 143.63 32.00 2
L57
;
835 1 842 7 parsed_2lyp 1
94 E58 849 1 849 7 parsed_2lyp 1
95 D59 856 1 856 7 parsed_2lyp 1
96 I60 863 1 863 7 parsed_2lyp 1
97
;
F61
assign
(resid 61 and name N and segid A )
(resid 61 and name CA and segid A )
(resid 61 and name C and segid A )
(resid 62 and name N and segid A ) 1 -41.30 11.00 2
Q62
assign
(resid 62 and name N and segid A )
(resid 62 and name CA and segid A )
(resid 62 and name C and segid A )
(resid 63 and name N and segid A ) 1 113.37 22.00 2
W63
assign
(resid 63 and name N and segid A )
(resid 63 and name CA and segid A )
(resid 63 and name C and segid A )
(resid 64 and name N and segid A ) 1 136.70 22.00 2
Q64
assign
(resid 64 and name N and segid A )
(resid 64 and name CA and segid A )
(resid 64 and name C and segid A )
(resid 65 and name N and segid A ) 1 133.84 22.00 2
P65
assign
(resid 65 and name N and segid A )
(resid 65 and name CA and segid A )
(resid 65 and name C and segid A )
(resid 66 and name N and segid A ) 1 142.42 32.00 2
;
870 1 903 77 parsed_2lyp 1
stop_
save_
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