NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
536542 |
2lbn   |
17571 | cing | 2-parsed | STAR | dihedral angle | 72 |
data_2lbn_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2lbn
_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_2lbn 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2lbn
_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 2lbn "Master copy" parsed_2lbn
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2lbn
_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 2lbn.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2lbn 1
1 2lbn.mr . . XPLOR/CNS 2 distance NOE simple 804 parsed_2lbn 1
1 2lbn.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 72 parsed_2lbn 1
1 2lbn.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_2lbn 1
1 2lbn.mr . . XPLOR/CNS 5 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2lbn 1
1 2lbn.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2lbn 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2lbn
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -138.0 -18.0 . . 2 . c . 3 . n . 3 . ca . 3 . c parsed_2lbn 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 3 . c . 4 . n . 4 . ca . 4 . c parsed_2lbn 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 4 . c . 5 . n . 5 . ca . 5 . c parsed_2lbn 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 5 . c . 6 . n . 6 . ca . 6 . c parsed_2lbn 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115.0 -55.0 . . 6 . c . 7 . n . 7 . ca . 7 . c parsed_2lbn 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 7 . c . 8 . n . 8 . ca . 8 . c parsed_2lbn 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -129.0 -69.0 . . 10 . c . 11 . n . 11 . ca . 11 . c parsed_2lbn 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -30.0 . . 12 . c . 13 . n . 13 . ca . 13 . c parsed_2lbn 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -107.0 -67.0 . . 17 . c . 18 . n . 18 . ca . 18 . c parsed_2lbn 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -177.0 -57.0 . . 19 . c . 20 . n . 20 . ca . 20 . c parsed_2lbn 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -100.0 . . 25 . c . 26 . n . 26 . ca . 26 . c parsed_2lbn 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 26 . c . 27 . n . 27 . ca . 27 . c parsed_2lbn 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -160.0 -80.0 . . 27 . c . 28 . n . 28 . ca . 28 . c parsed_2lbn 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 29 . c . 30 . n . 30 . ca . 30 . c parsed_2lbn 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -120.0 -40.0 . . 30 . c . 31 . n . 31 . ca . 31 . c parsed_2lbn 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 31 . c . 32 . n . 32 . ca . 32 . c parsed_2lbn 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 33 . c . 34 . n . 34 . ca . 34 . c parsed_2lbn 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.0 -70.0 . . 34 . c . 35 . n . 35 . ca . 35 . c parsed_2lbn 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -143.0 -63.0 . . 35 . c . 36 . n . 36 . ca . 36 . c parsed_2lbn 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -114.0 -14.0 . . 38 . c . 39 . n . 39 . ca . 39 . c parsed_2lbn 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -123.0 -3.0 . . 39 . c . 40 . n . 40 . ca . 40 . c parsed_2lbn 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 40 . c . 41 . n . 41 . ca . 41 . c parsed_2lbn 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -80.0 -40.0 . . 41 . c . 42 . n . 42 . ca . 42 . c parsed_2lbn 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -109.0 -49.0 . . 42 . c . 43 . n . 43 . ca . 43 . c parsed_2lbn 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 43 . c . 44 . n . 44 . ca . 44 . c parsed_2lbn 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -110.0 -30.0 . . 44 . c . 45 . n . 45 . ca . 45 . c parsed_2lbn 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 45 . c . 46 . n . 46 . ca . 46 . c parsed_2lbn 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -144.0 -84.0 . . 49 . c . 50 . n . 50 . ca . 50 . c parsed_2lbn 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.0 -50.0 . . 57 . c . 58 . n . 58 . ca . 58 . c parsed_2lbn 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -25.0 . . 58 . c . 59 . n . 59 . ca . 59 . c parsed_2lbn 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 60 . c . 61 . n . 61 . ca . 61 . c parsed_2lbn 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 62 . c . 63 . n . 63 . ca . 63 . c parsed_2lbn 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -100.0 . . 65 . c . 66 . n . 66 . ca . 66 . c parsed_2lbn 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 66 . c . 67 . n . 67 . ca . 67 . c parsed_2lbn 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -167.6 -67.6 . . 68 . c . 69 . n . 69 . ca . 69 . c parsed_2lbn 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -60.0 . . 71 . c . 72 . n . 72 . ca . 72 . c parsed_2lbn 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 72 . c . 73 . n . 73 . ca . 73 . c parsed_2lbn 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 73 . c . 74 . n . 74 . ca . 74 . c parsed_2lbn 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -136.9 -84.5 . . 74 . c . 75 . n . 75 . ca . 75 . c parsed_2lbn 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -150.0 -50.0 . . 76 . c . 77 . n . 77 . ca . 77 . c parsed_2lbn 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 78 . c . 79 . n . 79 . ca . 79 . c parsed_2lbn 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -100.0 . . 79 . c . 80 . n . 80 . ca . 80 . c parsed_2lbn 1
43 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 80 . c . 81 . n . 81 . ca . 81 . c parsed_2lbn 1
44 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 81 . c . 82 . n . 82 . ca . 82 . c parsed_2lbn 1
45 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -30.0 . . 83 . c . 84 . n . 84 . ca . 84 . c parsed_2lbn 1
46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -170.0 -70.0 . . 84 . c . 85 . n . 85 . ca . 85 . c parsed_2lbn 1
47 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 87 . c . 88 . n . 88 . ca . 88 . c parsed_2lbn 1
48 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -180.0 -20.0 . . 88 . c . 89 . n . 89 . ca . 89 . c parsed_2lbn 1
49 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -96.0 -56.0 . . 89 . c . 90 . n . 90 . ca . 90 . c parsed_2lbn 1
50 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -102.0 -62.0 . . 90 . c . 91 . n . 91 . ca . 91 . c parsed_2lbn 1
51 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 80.0 . . 7 . n . 7 . ca . 7 . c . 8 . n parsed_2lbn 1
52 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 92.0 172.0 . . 11 . n . 11 . ca . 11 . c . 12 . n parsed_2lbn 1
53 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 18 . n . 18 . ca . 18 . c . 19 . n parsed_2lbn 1
54 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 101.0 181.0 . . 20 . n . 20 . ca . 20 . c . 21 . n parsed_2lbn 1
55 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81.0 201.0 . . 26 . n . 26 . ca . 26 . c . 27 . n parsed_2lbn 1
56 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -51.0 29.0 . . 31 . n . 31 . ca . 31 . c . 32 . n parsed_2lbn 1
57 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98.0 178.0 . . 35 . n . 35 . ca . 35 . c . 36 . n parsed_2lbn 1
58 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88.0 168.0 . . 36 . n . 36 . ca . 36 . c . 37 . n parsed_2lbn 1
59 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -92.0 28.0 . . 39 . n . 39 . ca . 39 . c . 40 . n parsed_2lbn 1
60 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -72.0 8.0 . . 40 . n . 40 . ca . 40 . c . 41 . n parsed_2lbn 1
61 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 15.0 . . 42 . n . 42 . ca . 42 . c . 43 . n parsed_2lbn 1
62 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -57.0 23.0 . . 43 . n . 43 . ca . 43 . c . 44 . n parsed_2lbn 1
63 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -59.0 21.0 . . 45 . n . 45 . ca . 45 . c . 46 . n parsed_2lbn 1
64 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 155.0 . . 50 . n . 50 . ca . 50 . c . 51 . n parsed_2lbn 1
65 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 91.0 171.0 . . 58 . n . 58 . ca . 58 . c . 59 . n parsed_2lbn 1
66 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 104.0 184.0 . . 66 . n . 66 . ca . 66 . c . 67 . n parsed_2lbn 1
67 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 128.0 188.0 . . 69 . n . 69 . ca . 69 . c . 70 . n parsed_2lbn 1
68 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -130.0 -50.0 . . 75 . n . 75 . ca . 75 . c . 76 . n parsed_2lbn 1
69 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -90.0 -10.0 . . 77 . n . 77 . ca . 77 . c . 78 . n parsed_2lbn 1
70 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 96.0 176.0 . . 80 . n . 80 . ca . 80 . c . 81 . n parsed_2lbn 1
71 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -215.0 -135.0 . . 90 . n . 90 . ca . 90 . c . 91 . n parsed_2lbn 1
72 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.0 120.0 . . 91 . n . 91 . ca . 91 . c . 92 . n parsed_2lbn 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
;
remark phi angle constraints
phi constraints obtained from HNHA using parameters established in
Biochemistry 1994, 33,2761; Biochemistry 2000, 39,8382
J < 5.5 Hz -60 30 ; J > 7 Hz -120 60; J > 8 Hz -120 50 ; J > 9 Hz -120 40
J > 5.5 Hz < 7 Hz -100 80
CSI-based restraints; helical residues -60 30, -40 40; sheet -120 60, 120 60
Wishart, D.S.; Sykes, B. D.; Richards, F. M. Biochemistry (1992) 31, 1647-1651
Another CSI based restrain Biochemistry 1997, 36, 1389 (except Gly and Pro)
For nonglycine, unassigned from exp or secondary structure, set phi -90 90
Mo et al. PNAS 2001, 98(5), 2352-2357
HNHA, TALOS data coupled with CSI phi/psi
date of calculation - 040501
! l3
;
1 1 13 11 parsed_2lbn 1
2 "! d4" 17 3 17 11 parsed_2lbn 1
3
;
! TALOS indicates -78.0 30.0
! l5
;
20 1 21 11 parsed_2lbn 1
4 "! d6" 24 3 24 11 parsed_2lbn 1
5 "! v7" 27 3 27 11 parsed_2lbn 1
6 "! r8" 30 4 30 12 parsed_2lbn 1
7 "! l11" 33 4 33 13 parsed_2lbn 1
8 "! c13" 36 3 36 12 parsed_2lbn 1
9 "! k18" 40 4 40 13 parsed_2lbn 1
10
;
! HNHA indicates -120 60
! r20
;
43 1 44 13 parsed_2lbn 1
11 "! i26" 47 4 47 13 parsed_2lbn 1
12 "! c27" 50 4 50 13 parsed_2lbn 1
13 "! c28" 53 4 53 13 parsed_2lbn 1
14
;
! d30, e31, l32 obtained from 283K hnha
! d30
;
56 1 57 13 parsed_2lbn 1
15 "! e31" 60 4 60 13 parsed_2lbn 1
16 "! l32" 63 4 63 13 parsed_2lbn 1
17 "! c34" 66 4 66 13 parsed_2lbn 1
18 "! f35" 69 3 69 14 parsed_2lbn 1
19 "! v36" 72 4 72 13 parsed_2lbn 1
20 "! a39" 75 4 75 13 parsed_2lbn 1
21 "! e40" 78 4 78 13 parsed_2lbn 1
22 "! a41" 81 4 81 13 parsed_2lbn 1
23 "! l42" 84 4 84 13 parsed_2lbn 1
24 "! r43" 88 4 88 13 parsed_2lbn 1
25 "! c44" 91 4 91 13 parsed_2lbn 1
26 "! q45" 94 4 94 13 parsed_2lbn 1
27 "! e46" 97 4 97 13 parsed_2lbn 1
28 "! l50" 100 4 100 13 parsed_2lbn 1
29 "! q58" 103 3 103 13 parsed_2lbn 1
30 "! k59" 106 4 106 13 parsed_2lbn 1
31 "! c61" 110 3 110 12 parsed_2lbn 1
32
;
! s63 obtained from 283K hnha
! s63
;
113 1 114 13 parsed_2lbn 1
33 "! r66" 117 3 117 12 parsed_2lbn 1
34 "! c67" 121 4 121 13 parsed_2lbn 1
35
;
! TALOS phi for a69 was -117.6 33.9
! HNHA indicates for a69 -60.0 30 or -100 80
! a69
;
124 3 126 12 parsed_2lbn 1
36 "! i72" 129 3 129 12 parsed_2lbn 1
37 "! c73" 132 4 132 13 parsed_2lbn 1
38 "! c74" 135 4 135 13 parsed_2lbn 1
39 "! s75" 138 3 138 12 parsed_2lbn 1
40 "! d77" 141 3 141 12 parsed_2lbn 1
41 "! c79" 145 4 145 13 parsed_2lbn 1
42 "! e80" 148 3 148 12 parsed_2lbn 1
43 "! e81" 152 3 152 12 parsed_2lbn 1
44 "! d82" 155 4 155 13 parsed_2lbn 1
45 "! a84" 158 4 158 13 parsed_2lbn 1
46
;
! c85 obtained from 283K hnha
! c85
;
161 1 162 13 parsed_2lbn 1
47 "! e88" 165 3 165 12 parsed_2lbn 1
48 "! a89" 168 3 168 12 parsed_2lbn 1
49 "! a90" 171 3 171 12 parsed_2lbn 1
50 "! f91" 174 5 174 14 parsed_2lbn 1
51
;
remark psi angles constraints
! l5
! assign (resid 5 and name n ) (resid 5 and name ca)
! (resid 5 and name c ) (resid 6 and name n ) 1.0 138.0 40.0 2
! v7
;
179 1 184 11 parsed_2lbn 1
52
;
! before rdc1 (resid 7 and name c ) (resid 8 and name n ) 1.0 80.0 40.0 2
! before rdc0 (resid 7 and name c ) (resid 8 and name n ) 1.0 126.0 40.0 2
! l11
;
187 1 189 12 parsed_2lbn 1
53 "! k18" 192 4 192 13 parsed_2lbn 1
54 "! r20" 196 3 196 12 parsed_2lbn 1
55 "! i26" 199 4 199 13 parsed_2lbn 1
56 "! e31" 202 4 202 13 parsed_2lbn 1
57 "! f35" 205 3 205 12 parsed_2lbn 1
58 "! v36" 208 3 208 12 parsed_2lbn 1
59 "! a39" 211 4 211 13 parsed_2lbn 1
60 "! e40" 214 3 214 12 parsed_2lbn 1
61 "! l42" 217 4 217 13 parsed_2lbn 1
62 "! r43" 220 4 220 13 parsed_2lbn 1
63 "! q45" 223 3 223 12 parsed_2lbn 1
64 "! l50" 226 4 226 13 parsed_2lbn 1
65 "! q58" 229 4 229 14 parsed_2lbn 1
66 "! r66" 232 4 232 13 parsed_2lbn 1
67 "! a69" 235 4 235 13 parsed_2lbn 1
68 "! s75" 238 3 238 12 parsed_2lbn 1
69 "! d77" 242 3 242 12 parsed_2lbn 1
70 "! e80" 246 3 246 12 parsed_2lbn 1
71 "! a90" 249 4 249 12 parsed_2lbn 1
72 "! f91" 253 4 253 13 parsed_2lbn 1
stop_
save_
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