NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
50875 |
2k3u   |
15778 | cing | 2-parsed | STAR | dihedral angle | 123 |
data_2k3u_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2k3u
_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_2k3u 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2k3u
_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 2k3u "Master copy" parsed_2k3u
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2k3u
_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 2k3u.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2k3u 1
1 2k3u.mr . . XPLOR/CNS 2 distance NOE ambi 3255 parsed_2k3u 1
1 2k3u.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 32 parsed_2k3u 1
1 2k3u.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 123 parsed_2k3u 1
1 2k3u.mr . . XPLOR/CNS 5 distance NOE ambi 0 parsed_2k3u 1
1 2k3u.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2k3u 1
stop_
save_
save_CNS/XPLOR_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2k3u
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -147.00 -51.00 . . 33 . C . 34 . N . 34 . CA . 34 . C parsed_2k3u 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -152.00 -72.00 . . 36 . C . 37 . N . 37 . CA . 37 . C parsed_2k3u 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -87.00 -43.00 . . 37 . C . 38 . N . 38 . CA . 38 . C parsed_2k3u 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81.00 -53.00 . . 38 . C . 39 . N . 39 . CA . 39 . C parsed_2k3u 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -86.00 -50.00 . . 39 . C . 40 . N . 40 . CA . 40 . C parsed_2k3u 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.00 -58.00 . . 40 . C . 41 . N . 41 . CA . 41 . C parsed_2k3u 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -73.00 -49.00 . . 41 . C . 42 . N . 42 . CA . 42 . C parsed_2k3u 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -82.00 -46.00 . . 42 . C . 43 . N . 43 . CA . 43 . C parsed_2k3u 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -81.00 -53.00 . . 43 . C . 44 . N . 44 . CA . 44 . C parsed_2k3u 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.00 -50.00 . . 44 . C . 45 . N . 45 . CA . 45 . C parsed_2k3u 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.00 -55.00 . . 45 . C . 46 . N . 46 . CA . 46 . C parsed_2k3u 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -71.00 -55.00 . . 46 . C . 47 . N . 47 . CA . 47 . C parsed_2k3u 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -77.00 -53.00 . . 47 . C . 48 . N . 48 . CA . 48 . C parsed_2k3u 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.00 -54.00 . . 48 . C . 49 . N . 49 . CA . 49 . C parsed_2k3u 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -74.00 -54.00 . . 49 . C . 50 . N . 50 . CA . 50 . C parsed_2k3u 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -103.00 -51.00 . . 50 . C . 51 . N . 51 . CA . 51 . C parsed_2k3u 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.00 -136.00 . . 60 . C . 61 . N . 61 . CA . 61 . C parsed_2k3u 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -159.00 -111.00 . . 61 . C . 62 . N . 62 . CA . 62 . C parsed_2k3u 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -138.00 -102.00 . . 62 . C . 63 . N . 63 . CA . 63 . C parsed_2k3u 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165.00 -93.00 . . 63 . C . 64 . N . 64 . CA . 64 . C parsed_2k3u 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -137.00 -77.00 . . 64 . C . 65 . N . 65 . CA . 65 . C parsed_2k3u 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -166.00 -82.00 . . 65 . C . 66 . N . 66 . CA . 66 . C parsed_2k3u 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -169.00 -21.00 . . 66 . C . 67 . N . 67 . CA . 67 . C parsed_2k3u 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -151.00 -83.00 . . 70 . C . 71 . N . 71 . CA . 71 . C parsed_2k3u 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -149.00 -89.00 . . 71 . C . 72 . N . 72 . CA . 72 . C parsed_2k3u 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -135.00 -63.00 . . 72 . C . 73 . N . 73 . CA . 73 . C parsed_2k3u 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -143.00 -95.00 . . 73 . C . 74 . N . 74 . CA . 74 . C parsed_2k3u 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -108.00 -40.00 . . 74 . C . 75 . N . 75 . CA . 75 . C parsed_2k3u 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -121.00 -57.00 . . 75 . C . 76 . N . 76 . CA . 76 . C parsed_2k3u 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96.00 -68.00 . . 76 . C . 77 . N . 77 . CA . 77 . C parsed_2k3u 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -149.00 -61.00 . . 77 . C . 78 . N . 78 . CA . 78 . C parsed_2k3u 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -113.00 -37.00 . . 78 . C . 79 . N . 79 . CA . 79 . C parsed_2k3u 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -140.00 -32.00 . . 79 . C . 80 . N . 80 . CA . 80 . C parsed_2k3u 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -138.00 -30.00 . . 80 . C . 81 . N . 81 . CA . 81 . C parsed_2k3u 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -78.00 -46.00 . . 81 . C . 82 . N . 82 . CA . 82 . C parsed_2k3u 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -88.00 -52.00 . . 82 . C . 83 . N . 83 . CA . 83 . C parsed_2k3u 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -121.00 -57.00 . . 83 . C . 84 . N . 84 . CA . 84 . C parsed_2k3u 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.00 -46.00 . . 84 . C . 85 . N . 85 . CA . 85 . C parsed_2k3u 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -128.00 -80.00 . . 85 . C . 86 . N . 86 . CA . 86 . C parsed_2k3u 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -138.00 -42.00 . . 86 . C . 87 . N . 87 . CA . 87 . C parsed_2k3u 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -107.00 -55.00 . . 87 . C . 88 . N . 88 . CA . 88 . C parsed_2k3u 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -127.00 -47.00 . . 91 . C . 92 . N . 92 . CA . 92 . C parsed_2k3u 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -89.00 -53.00 . . 92 . C . 93 . N . 93 . CA . 93 . C parsed_2k3u 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.00 -107.00 . . 94 . C . 95 . N . 95 . CA . 95 . C parsed_2k3u 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -141.00 -97.00 . . 95 . C . 96 . N . 96 . CA . 96 . C parsed_2k3u 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -147.00 -91.00 . . 96 . C . 97 . N . 97 . CA . 97 . C parsed_2k3u 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -145.00 -89.00 . . 97 . C . 98 . N . 98 . CA . 98 . C parsed_2k3u 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -146.00 -94.00 . . 98 . C . 99 . N . 99 . CA . 99 . C parsed_2k3u 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -104.00 -60.00 . . 99 . C . 100 . N . 100 . CA . 100 . C parsed_2k3u 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -175.00 -39.00 . . 102 . C . 103 . N . 103 . CA . 103 . C parsed_2k3u 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -171.00 -75.00 . . 104 . C . 105 . N . 105 . CA . 105 . C parsed_2k3u 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -172.00 -84.00 . . 107 . C . 108 . N . 108 . CA . 108 . C parsed_2k3u 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -165.00 -93.00 . . 108 . C . 109 . N . 109 . CA . 109 . C parsed_2k3u 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.00 -66.00 . . 109 . C . 110 . N . 110 . CA . 110 . C parsed_2k3u 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -122.00 -62.00 . . 110 . C . 111 . N . 111 . CA . 111 . C parsed_2k3u 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.00 -24.00 . . 112 . C . 113 . N . 113 . CA . 113 . C parsed_2k3u 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -193.00 -41.00 . . 115 . C . 116 . N . 116 . CA . 116 . C parsed_2k3u 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44.00 176.00 . . 34 . N . 34 . CA . 34 . C . 35 . N parsed_2k3u 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140.00 180.00 . . 37 . N . 37 . CA . 37 . C . 38 . N parsed_2k3u 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -58.00 -10.00 . . 38 . N . 38 . CA . 38 . C . 39 . N parsed_2k3u 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -49.00 -25.00 . . 39 . N . 39 . CA . 39 . C . 40 . N parsed_2k3u 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -60.00 -16.00 . . 40 . N . 40 . CA . 40 . C . 41 . N parsed_2k3u 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.00 -33.00 . . 41 . N . 41 . CA . 41 . C . 42 . N parsed_2k3u 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.00 -31.00 . . 42 . N . 42 . CA . 42 . C . 43 . N parsed_2k3u 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.00 -32.00 . . 43 . N . 43 . CA . 43 . C . 44 . N parsed_2k3u 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -56.00 -32.00 . . 44 . N . 44 . CA . 44 . C . 45 . N parsed_2k3u 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -56.00 -28.00 . . 45 . N . 45 . CA . 45 . C . 46 . N parsed_2k3u 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.00 -34.00 . . 46 . N . 46 . CA . 46 . C . 47 . N parsed_2k3u 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -52.00 -36.00 . . 47 . N . 47 . CA . 47 . C . 48 . N parsed_2k3u 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -50.00 -34.00 . . 48 . N . 48 . CA . 48 . C . 49 . N parsed_2k3u 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.00 -31.00 . . 49 . N . 49 . CA . 49 . C . 50 . N parsed_2k3u 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.00 -15.00 . . 50 . N . 50 . CA . 50 . C . 51 . N parsed_2k3u 1
73 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.00 -5.00 . . 51 . N . 51 . CA . 51 . C . 52 . N parsed_2k3u 1
74 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135.00 175.00 . . 61 . N . 61 . CA . 61 . C . 62 . N parsed_2k3u 1
75 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117.00 161.00 . . 62 . N . 62 . CA . 62 . C . 63 . N parsed_2k3u 1
76 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117.00 145.00 . . 63 . N . 63 . CA . 63 . C . 64 . N parsed_2k3u 1
77 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 99.00 171.00 . . 64 . N . 64 . CA . 64 . C . 65 . N parsed_2k3u 1
78 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116.00 152.00 . . 65 . N . 65 . CA . 65 . C . 66 . N parsed_2k3u 1
79 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 130.00 194.00 . . 66 . N . 66 . CA . 66 . C . 67 . N parsed_2k3u 1
80 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 131.00 187.00 . . 67 . N . 67 . CA . 67 . C . 68 . N parsed_2k3u 1
81 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111.00 147.00 . . 71 . N . 71 . CA . 71 . C . 72 . N parsed_2k3u 1
82 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112.00 144.00 . . 72 . N . 72 . CA . 72 . C . 73 . N parsed_2k3u 1
83 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111.00 143.00 . . 73 . N . 73 . CA . 73 . C . 74 . N parsed_2k3u 1
84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 105.00 157.00 . . 74 . N . 74 . CA . 74 . C . 75 . N parsed_2k3u 1
85 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113.00 157.00 . . 75 . N . 75 . CA . 75 . C . 76 . N parsed_2k3u 1
86 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.00 31.00 . . 76 . N . 76 . CA . 76 . C . 77 . N parsed_2k3u 1
87 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -40.00 28.00 . . 77 . N . 77 . CA . 77 . C . 78 . N parsed_2k3u 1
88 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 80.00 192.00 . . 78 . N . 78 . CA . 78 . C . 79 . N parsed_2k3u 1
89 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 121.00 153.00 . . 79 . N . 79 . CA . 79 . C . 80 . N parsed_2k3u 1
90 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 104.00 164.00 . . 80 . N . 80 . CA . 80 . C . 81 . N parsed_2k3u 1
91 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96.00 184.00 . . 81 . N . 81 . CA . 81 . C . 82 . N parsed_2k3u 1
92 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -53.00 -5.00 . . 82 . N . 82 . CA . 82 . C . 83 . N parsed_2k3u 1
93 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -48.00 12.00 . . 83 . N . 83 . CA . 83 . C . 84 . N parsed_2k3u 1
94 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -55.00 29.00 . . 84 . N . 84 . CA . 84 . C . 85 . N parsed_2k3u 1
95 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -45.00 -21.00 . . 85 . N . 85 . CA . 85 . C . 86 . N parsed_2k3u 1
96 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -29.00 27.00 . . 86 . N . 86 . CA . 86 . C . 87 . N parsed_2k3u 1
97 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 114.00 154.00 . . 87 . N . 87 . CA . 87 . C . 88 . N parsed_2k3u 1
98 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 92.00 152.00 . . 88 . N . 88 . CA . 88 . C . 89 . N parsed_2k3u 1
99 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119.00 147.00 . . 92 . N . 92 . CA . 92 . C . 93 . N parsed_2k3u 1
100 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122.00 174.00 . . 95 . N . 95 . CA . 95 . C . 96 . N parsed_2k3u 1
101 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111.00 151.00 . . 96 . N . 96 . CA . 96 . C . 97 . N parsed_2k3u 1
102 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 115.00 171.00 . . 97 . N . 97 . CA . 97 . C . 98 . N parsed_2k3u 1
103 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107.00 175.00 . . 98 . N . 98 . CA . 98 . C . 99 . N parsed_2k3u 1
104 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98.00 162.00 . . 99 . N . 99 . CA . 99 . C . 100 . N parsed_2k3u 1
105 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102.00 206.00 . . 100 . N . 100 . CA . 100 . C . 101 . N parsed_2k3u 1
106 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 138.00 178.00 . . 103 . N . 103 . CA . 103 . C . 104 . N parsed_2k3u 1
107 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111.00 175.00 . . 105 . N . 105 . CA . 105 . C . 106 . N parsed_2k3u 1
108 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88.00 160.00 . . 108 . N . 108 . CA . 108 . C . 109 . N parsed_2k3u 1
109 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122.00 166.00 . . 109 . N . 109 . CA . 109 . C . 110 . N parsed_2k3u 1
110 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.00 166.00 . . 110 . N . 110 . CA . 110 . C . 111 . N parsed_2k3u 1
111 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 94.00 178.00 . . 111 . N . 111 . CA . 111 . C . 112 . N parsed_2k3u 1
112 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 106.00 182.00 . . 113 . N . 113 . CA . 113 . C . 114 . N parsed_2k3u 1
113 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113.00 205.00 . . 116 . N . 116 . CA . 116 . C . 117 . N parsed_2k3u 1
114 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 162.00 198.00 . . 8 . O . 8 . C . 9 . N . 9 . CD parsed_2k3u 1
115 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -18.00 18.00 . . 8 . CA . 8 . C . 9 . N . 9 . CD parsed_2k3u 1
116 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 162.00 198.00 . . 24 . O . 24 . C . 25 . N . 25 . CD parsed_2k3u 1
117 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -18.00 18.00 . . 24 . CA . 24 . C . 25 . N . 25 . CD parsed_2k3u 1
118 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.00 190.00 . . 44 . CD . 44 . NE . 44 . CZ . 44 . NH2 parsed_2k3u 1
119 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.00 190.00 . . 46 . CD . 46 . NE . 46 . CZ . 46 . NH2 parsed_2k3u 1
120 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 170.00 190.00 . . 84 . CD . 84 . NE . 84 . CZ . 84 . NH2 parsed_2k3u 1
121 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -10.00 10.00 . . 44 . CD . 44 . NE . 44 . CZ . 44 . NH1 parsed_2k3u 1
122 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -10.00 10.00 . . 46 . CD . 46 . NE . 46 . CZ . 46 . NH1 parsed_2k3u 1
123 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -10.00 10.00 . . 84 . CD . 84 . NE . 84 . CZ . 84 . NH1 parsed_2k3u 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
;
Talos derived phi/psi restraints for the CHIPS-C5aR(P7-28S) complex.
Only Talos derived restraints that show a relative small distribution in error limits
are included in the dihedral restraint file.
Restraints of residues Gly52 to Phe59 (involved in binding sTyr14) were removed from
the calculation to avoid the large effect in magnetic shielding of the sulfated
tyrosine sY14 on carbon chemical shifts of the loop residues 52-59.
Same for the unusual bend at Met93, psi restraint of Met93 is commented out. Also Talos
derived values for phi/psi of Tyr94 are not well-defined and are not included here.
1. L 34 Phi -99.00 +/- 48.00 (-147.00 to -51.00)
;
1 1 11 51 parsed_2k3u 1
2 "2. T 37 Phi -112.00 +/- 40.00 (-152.00 to -72.00)" 14 1 14 52 parsed_2k3u 1
3 "3. L 38 Phi -65.00 +/- 22.00 (-87.00 to -43.00)" 17 1 17 50 parsed_2k3u 1
4 "4. G 39 Phi -67.00 +/- 14.00 (-81.00 to -53.00)" 20 1 20 50 parsed_2k3u 1
5 "5. K 40 Phi -68.00 +/- 18.00 (-86.00 to -50.00)" 23 1 23 50 parsed_2k3u 1
6 "6. L 41 Phi -64.00 +/- 6.00 (-70.00 to -58.00)" 26 1 26 49 parsed_2k3u 1
7 "7. D 42 Phi -61.00 +/- 12.00 (-73.00 to -49.00)" 29 1 29 50 parsed_2k3u 1
8 "8. E 43 Phi -64.00 +/- 18.00 (-82.00 to -46.00)" 32 1 32 50 parsed_2k3u 1
9 "9. R 44 Phi -67.00 +/- 14.00 (-81.00 to -53.00)" 35 1 35 50 parsed_2k3u 1
10 "10. L 45 Phi -60.00 +/- 10.00 (-70.00 to -50.00)" 38 1 38 51 parsed_2k3u 1
11 "11. R 46 Phi -63.00 +/- 8.00 (-71.00 to -55.00)" 41 1 41 50 parsed_2k3u 1
12 "12. N 47 Phi -63.00 +/- 8.00 (-71.00 to -55.00)" 44 1 44 50 parsed_2k3u 1
13 "13. Y 48 Phi -65.00 +/- 12.00 (-77.00 to -53.00)" 47 1 47 51 parsed_2k3u 1
14 "14. L 49 Phi -62.00 +/- 8.00 (-70.00 to -54.00)" 50 1 50 50 parsed_2k3u 1
15 "15. K 50 Phi -64.00 +/- 10.00 (-74.00 to -54.00)" 53 1 53 51 parsed_2k3u 1
16 "16. K 51 Phi -77.00 +/- 26.00 (-103.00 to -51.00)" 56 1 56 52 parsed_2k3u 1
17
;
Binding loop, too much chemical shifts deviations for Ca and Cb caused by sTyr14
17. G 52 Phi 79.00 +/- 30.00 (49.00 to 109.00)
assign (resid 51 and name C) (resid 52 and name N)
(resid 52 and name CA) (resid 52 and name C) 1.0 79.00 30.00 2
18. T 53 Phi -118.00 +/- 44.00 (-162.00 to -74.00)
assign (resid 52 and name C) (resid 53 and name N)
(resid 53 and name CA) (resid 53 and name C) 1.0 -118.00 44.00 2
19. S 56 Phi -56.00 +/- 8.00 (-64.00 to -48.00)
assign (resid 55 and name C) (resid 56 and name N)
(resid 56 and name CA) (resid 56 and name C) 1.0 -56.00 8.00 2
20. A 57 Phi -71.00 +/- 28.00 (-99.00 to -43.00)
assign (resid 56 and name C) (resid 57 and name N)
(resid 57 and name CA) (resid 57 and name C) 1.0 -71.00 28.00 2
21. Q 58 Phi -88.00 +/- 34.00 (-122.00 to -54.00)
assign (resid 57 and name C) (resid 58 and name N)
(resid 58 and name CA) (resid 58 and name C) 1.0 -88.00 34.00 2
22. F 59 Phi -81.00 +/- 46.00 (-127.00 to -35.00)
assign (resid 58 and name C) (resid 59 and name N)
(resid 59 and name CA) (resid 59 and name C) 1.0 -81.00 46.00 2
23. K 61 Phi -158.00 +/- 22.00 (-180.00 to -136.00)
;
59 1 80 54 parsed_2k3u 1
18 "24. M 62 Phi -135.00 +/- 24.00 (-159.00 to -111.00)" 83 1 83 54 parsed_2k3u 1
19 "25. V 63 Phi -120.00 +/- 18.00 (-138.00 to -102.00)" 86 1 86 54 parsed_2k3u 1
20 "26. I 64 Phi -129.00 +/- 36.00 (-165.00 to -93.00)" 89 1 89 53 parsed_2k3u 1
21 "27. L 65 Phi -107.00 +/- 30.00 (-137.00 to -77.00)" 92 1 92 53 parsed_2k3u 1
22 "28. T 66 Phi -124.00 +/- 42.00 (-166.00 to -82.00)" 95 1 95 53 parsed_2k3u 1
23 "29. E 67 Phi -95.00 +/- 74.00 (-169.00 to -21.00)" 98 1 98 52 parsed_2k3u 1
24 "30. Y 71 Phi -117.00 +/- 34.00 (-151.00 to -83.00)" 101 1 101 53 parsed_2k3u 1
25 "31. Y 72 Phi -119.00 +/- 30.00 (-149.00 to -89.00)" 104 1 104 53 parsed_2k3u 1
26 "32. T 73 Phi -99.00 +/- 36.00 (-135.00 to -63.00)" 107 1 107 52 parsed_2k3u 1
27 "33. V 74 Phi -119.00 +/- 24.00 (-143.00 to -95.00)" 110 1 110 53 parsed_2k3u 1
28 "34. Y 75 Phi -74.00 +/- 34.00 (-108.00 to -40.00)" 113 1 113 52 parsed_2k3u 1
29 "35. L 76 Phi -89.00 +/- 32.00 (-121.00 to -57.00)" 116 1 116 52 parsed_2k3u 1
30 "36. N 77 Phi -82.00 +/- 14.00 (-96.00 to -68.00)" 119 1 119 51 parsed_2k3u 1
31 "37. T 78 Phi -105.00 +/- 44.00 (-149.00 to -61.00)" 122 1 122 53 parsed_2k3u 1
32 "38. P 79 Phi -75.00 +/- 38.00 (-113.00 to -37.00)" 125 1 125 52 parsed_2k3u 1
33 "39. L 80 Phi -86.00 +/- 54.00 (-140.00 to -32.00)" 128 1 128 52 parsed_2k3u 1
34 "40. A 81 Phi -84.00 +/- 54.00 (-138.00 to -30.00)" 131 1 131 52 parsed_2k3u 1
35 "41. E 82 Phi -62.00 +/- 16.00 (-78.00 to -46.00)" 134 1 134 51 parsed_2k3u 1
36 "42. D 83 Phi -70.00 +/- 18.00 (-88.00 to -52.00)" 137 1 137 51 parsed_2k3u 1
37 "43. R 84 Phi -89.00 +/- 32.00 (-121.00 to -57.00)" 140 1 140 52 parsed_2k3u 1
38 "44. K 85 Phi -58.00 +/- 12.00 (-70.00 to -46.00)" 143 1 143 51 parsed_2k3u 1
39 "45. N 86 Phi -104.00 +/- 24.00 (-128.00 to -80.00)" 146 1 146 53 parsed_2k3u 1
40 "46. V 87 Phi -90.00 +/- 48.00 (-138.00 to -42.00)" 149 1 149 52 parsed_2k3u 1
41 "47. E 88 Phi -81.00 +/- 26.00 (-107.00 to -55.00)" 152 1 152 52 parsed_2k3u 1
42 "48. K 92 Phi -87.00 +/- 40.00 (-127.00 to -47.00)" 155 1 155 52 parsed_2k3u 1
43 "49. M 93 Phi -71.00 +/- 18.00 (-89.00 to -53.00)" 158 1 158 51 parsed_2k3u 1
44 "50. K 95 Phi -141.00 +/- 34.00 (-175.00 to -107.00)" 161 1 161 54 parsed_2k3u 1
45 "51. T 96 Phi -119.00 +/- 22.00 (-141.00 to -97.00)" 164 1 164 53 parsed_2k3u 1
46 "52. Y 97 Phi -119.00 +/- 28.00 (-147.00 to -91.00)" 167 1 167 53 parsed_2k3u 1
47 "53. F 98 Phi -117.00 +/- 28.00 (-145.00 to -89.00)" 170 1 170 53 parsed_2k3u 1
48 "54. F 99 Phi -120.00 +/- 26.00 (-146.00 to -94.00)" 173 1 173 53 parsed_2k3u 1
49 "55. K 100 Phi -82.00 +/- 22.00 (-104.00 to -60.00)" 176 1 176 53 parsed_2k3u 1
50 "56. E 103 Phi -107.00 +/- 68.00 (-175.00 to -39.00)" 179 1 179 54 parsed_2k3u 1
51 "57. K 105 Phi -123.00 +/- 48.00 (-171.00 to -75.00)" 182 1 182 54 parsed_2k3u 1
52 "58. Y 108 Phi -128.00 +/- 44.00 (-172.00 to -84.00)" 185 1 185 54 parsed_2k3u 1
53 "59. V 109 Phi -129.00 +/- 36.00 (-165.00 to -93.00)" 188 1 188 54 parsed_2k3u 1
54 "60. I 110 Phi -118.00 +/- 52.00 (-170.00 to -66.00)" 191 1 191 54 parsed_2k3u 1
55 "61. N 111 Phi -92.00 +/- 30.00 (-122.00 to -62.00)" 194 1 194 53 parsed_2k3u 1
56 "62. P 113 Phi -72.00 +/- 48.00 (-120.00 to -24.00)" 197 1 197 53 parsed_2k3u 1
57 "63. T 116 Phi -117.00 +/- 76.00 (-193.00 to -41.00)" 200 1 200 54 parsed_2k3u 1
58 "64. L 34 Psi 110.00 +/- 66.00 (44.00 to 176.00)" 203 1 203 50 parsed_2k3u 1
59 "65. T 37 Psi 160.00 +/- 20.00 (140.00 to 180.00)" 206 1 206 51 parsed_2k3u 1
60 "66. L 38 Psi -34.00 +/- 24.00 (-58.00 to -10.00)" 209 1 209 51 parsed_2k3u 1
61 "67. G 39 Psi -37.00 +/- 12.00 (-49.00 to -25.00)" 212 1 212 51 parsed_2k3u 1
62 "68. K 40 Psi -38.00 +/- 22.00 (-60.00 to -16.00)" 215 1 215 51 parsed_2k3u 1
63 "69. L 41 Psi -43.00 +/- 10.00 (-53.00 to -33.00)" 218 1 218 51 parsed_2k3u 1
64 "70. D 42 Psi -45.00 +/- 14.00 (-59.00 to -31.00)" 221 1 221 51 parsed_2k3u 1
65 "71. E 43 Psi -42.00 +/- 10.00 (-52.00 to -32.00)" 224 1 224 51 parsed_2k3u 1
66 "72. R 44 Psi -44.00 +/- 12.00 (-56.00 to -32.00)" 227 1 227 51 parsed_2k3u 1
67 "73. L 45 Psi -42.00 +/- 14.00 (-56.00 to -28.00)" 230 1 230 51 parsed_2k3u 1
68 "74. R 46 Psi -42.00 +/- 8.00 (-50.00 to -34.00)" 233 1 233 50 parsed_2k3u 1
69 "75. N 47 Psi -44.00 +/- 8.00 (-52.00 to -36.00)" 236 1 236 50 parsed_2k3u 1
70 "76. Y 48 Psi -42.00 +/- 8.00 (-50.00 to -34.00)" 239 1 239 50 parsed_2k3u 1
71 "77. L 49 Psi -41.00 +/- 10.00 (-51.00 to -31.00)" 242 1 242 51 parsed_2k3u 1
72 "78. K 50 Psi -37.00 +/- 22.00 (-59.00 to -15.00)" 245 1 245 51 parsed_2k3u 1
73 "79. K 51 Psi -29.00 +/- 24.00 (-53.00 to -5.00)" 248 1 248 50 parsed_2k3u 1
74
;
Binding loop, too much chemical shifts deviations for Ca and Cb caused by sTyr14
80. G 52 Psi 12.00 +/- 32.00 (-20.00 to 44.00)
assign (resid 52 and name N) (resid 52 and name CA)
(resid 52 and name C) (resid 53 and name N) 1.0 12.00 32.00 2
81. T 53 Psi 153.00 +/- 28.00 (125.00 to 181.00)
assign (resid 53 and name N) (resid 53 and name CA)
(resid 53 and name C) (resid 54 and name N) 1.0 153.00 28.00 2
82. S 56 Psi -35.00 +/- 16.00 (-51.00 to -19.00)
assign (resid 56 and name N) (resid 56 and name CA)
(resid 56 and name C) (resid 57 and name N) 1.0 -35.00 16.00 2
83. A 57 Psi -21.00 +/- 36.00 (-57.00 to 15.00)
assign (resid 57 and name N) (resid 57 and name CA)
(resid 57 and name C) (resid 58 and name N) 1.0 -21.00 36.00 2
84. Q 58 Psi -10.00 +/- 24.00 (-34.00 to 14.00)
assign (resid 58 and name N) (resid 58 and name CA)
(resid 58 and name C) (resid 59 and name N) 1.0 -10.00 24.00 2
85. F 59 Psi 128.00 +/- 18.00 (110.00 to 146.00)
assign (resid 59 and name N) (resid 59 and name CA)
(resid 59 and name C) (resid 60 and name N) 1.0 128.00 18.00 2
86. K 61 Psi 155.00 +/- 20.00 (135.00 to 175.00)
;
251 1 272 51 parsed_2k3u 1
75 "87. M 62 Psi 139.00 +/- 22.00 (117.00 to 161.00)" 275 1 275 51 parsed_2k3u 1
76 "88. V 63 Psi 131.00 +/- 14.00 (117.00 to 145.00)" 278 1 278 51 parsed_2k3u 1
77 "89. I 64 Psi 135.00 +/- 36.00 (99.00 to 171.00)" 281 1 281 50 parsed_2k3u 1
78 "90. L 65 Psi 134.00 +/- 18.00 (116.00 to 152.00)" 284 1 284 51 parsed_2k3u 1
79 "91. T 66 Psi 162.00 +/- 32.00 (130.00 to 194.00)" 287 1 287 51 parsed_2k3u 1
80 "92. E 67 Psi 159.00 +/- 28.00 (131.00 to 187.00)" 290 1 290 51 parsed_2k3u 1
81 "93. Y 71 Psi 129.00 +/- 18.00 (111.00 to 147.00)" 293 1 293 51 parsed_2k3u 1
82 "94. Y 72 Psi 128.00 +/- 16.00 (112.00 to 144.00)" 296 1 296 51 parsed_2k3u 1
83 "95. T 73 Psi 127.00 +/- 16.00 (111.00 to 143.00)" 299 1 299 51 parsed_2k3u 1
84 "96. V 74 Psi 131.00 +/- 26.00 (105.00 to 157.00)" 302 1 302 51 parsed_2k3u 1
85 "97. Y 75 Psi 135.00 +/- 22.00 (113.00 to 157.00)" 305 1 305 51 parsed_2k3u 1
86 "98. L 76 Psi -11.00 +/- 42.00 (-53.00 to 31.00)" 308 1 308 50 parsed_2k3u 1
87 "99. N 77 Psi -6.00 +/- 34.00 (-40.00 to 28.00)" 311 1 311 49 parsed_2k3u 1
88 "100. T 78 Psi 136.00 +/- 56.00 (80.00 to 192.00)" 314 1 314 51 parsed_2k3u 1
89 "101. P 79 Psi 137.00 +/- 16.00 (121.00 to 153.00)" 317 1 317 52 parsed_2k3u 1
90 "102. L 80 Psi 134.00 +/- 30.00 (104.00 to 164.00)" 320 1 320 52 parsed_2k3u 1
91 "103. A 81 Psi 140.00 +/- 44.00 (96.00 to 184.00)" 323 1 323 51 parsed_2k3u 1
92 "104. E 82 Psi -29.00 +/- 24.00 (-53.00 to -5.00)" 326 1 326 51 parsed_2k3u 1
93 "105. D 83 Psi -18.00 +/- 30.00 (-48.00 to 12.00)" 329 1 329 51 parsed_2k3u 1
94 "106. R 84 Psi -13.00 +/- 42.00 (-55.00 to 29.00)" 332 1 332 51 parsed_2k3u 1
95 "107. K 85 Psi -33.00 +/- 12.00 (-45.00 to -21.00)" 335 1 335 52 parsed_2k3u 1
96 "108. N 86 Psi -1.00 +/- 28.00 (-29.00 to 27.00)" 338 1 338 50 parsed_2k3u 1
97 "109. V 87 Psi 134.00 +/- 20.00 (114.00 to 154.00)" 341 1 341 52 parsed_2k3u 1
98 "110. E 88 Psi 122.00 +/- 30.00 (92.00 to 152.00)" 344 1 344 51 parsed_2k3u 1
99 "111. K 92 Psi 133.00 +/- 14.00 (119.00 to 147.00)" 347 1 347 52 parsed_2k3u 1
100
;
Unsual bend in betasheet in free protein and complex
112. M 93 Psi 133.00 +/- 20.00 (113.00 to 153.00)
assign (resid 93 and name N) (resid 93 and name CA)
(resid 93 and name C) (resid 94 and name N) 1.0 133.00 20.00 2
113. K 95 Psi 148.00 +/- 26.00 (122.00 to 174.00)
;
350 1 356 52 parsed_2k3u 1
101 "114. T 96 Psi 131.00 +/- 20.00 (111.00 to 151.00)" 359 1 359 52 parsed_2k3u 1
102 "115. Y 97 Psi 143.00 +/- 28.00 (115.00 to 171.00)" 362 1 362 52 parsed_2k3u 1
103 "116. F 98 Psi 141.00 +/- 34.00 (107.00 to 175.00)" 365 1 365 52 parsed_2k3u 1
104 "117. F 99 Psi 130.00 +/- 32.00 (98.00 to 162.00)" 368 1 368 51 parsed_2k3u 1
105 "118. K 100 Psi 154.00 +/- 52.00 (102.00 to 206.00)" 371 1 371 53 parsed_2k3u 1
106 "119. E 103 Psi 158.00 +/- 20.00 (138.00 to 178.00)" 374 1 374 53 parsed_2k3u 1
107 "120. K 105 Psi 143.00 +/- 32.00 (111.00 to 175.00)" 377 1 377 53 parsed_2k3u 1
108 "121. Y 108 Psi 124.00 +/- 36.00 (88.00 to 160.00)" 380 1 380 52 parsed_2k3u 1
109 "122. V 109 Psi 144.00 +/- 22.00 (122.00 to 166.00)" 383 1 383 53 parsed_2k3u 1
110 "123. I 110 Psi 130.00 +/- 36.00 (94.00 to 166.00)" 386 1 386 52 parsed_2k3u 1
111 "124. N 111 Psi 136.00 +/- 42.00 (94.00 to 178.00)" 389 1 389 52 parsed_2k3u 1
112 "125. P 113 Psi 144.00 +/- 38.00 (106.00 to 182.00)" 392 1 392 53 parsed_2k3u 1
113 "126. T 116 Psi 159.00 +/- 46.00 (113.00 to 205.00)" 395 1 395 53 parsed_2k3u 1
114
;
Stereochemistry dihedral restraint file CHIPS-C5aR(P7-28S).
Special restraints to keep Pro9 and Pro25 of the C5aR P7-28S peptide in the
CHIPS-C5aR(P7-28S) complex into a trans-proline configuration during docking.
;
398 1 402 2 parsed_2k3u 1
115
;
Special restraints to keep the NH1 and NH2 groups of Arg44, Arg46 and Arg84 in the
CHIPS-C5aR(P7-28S) complex stereochemically defined during floating assignments
and initial docking of the peptide substrate to the CHIPS protein.
;
416 1 420 2 parsed_2k3u 1
stop_
save_
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