NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | item_count |
|
|
512172 |
2l7d   |
17351 | cing | 2-parsed | STAR | dipolar coupling | 158 |
data_2l7d_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2l7d
_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_2l7d 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2l7d
_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 2l7d "Master copy" parsed_2l7d
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2l7d
_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 2l7d.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2l7d 1
1 2l7d.mr . . XPLOR/CNS 2 distance NOE simple 212 parsed_2l7d 1
1 2l7d.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 72 parsed_2l7d 1
1 2l7d.mr . . XPLOR/CNS 4 "dihedral angle" "Not applicable" "Not applicable" 68 parsed_2l7d 1
1 2l7d.mr . . XPLOR/CNS 5 "chemical shift anisotropy" "Not applicable" "Not applicable" 0 parsed_2l7d 1
1 2l7d.mr . . XPLOR/CNS 6 "dipolar coupling" "Not applicable" "Not applicable" 158 parsed_2l7d 1
1 2l7d.mr . . XPLOR/CNS 7 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_2l7d 1
1 2l7d.mr . . XPLOR/CNS 8 "coupling constant" "Not applicable" "Not applicable" 0 parsed_2l7d 1
1 2l7d.mr . . "MR format" 9 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2l7d 1
stop_
save_
save_CNS/XPLOR_dipolar_coupling_6
_RDC_constraint_list.Sf_category RDC_constraints
_RDC_constraint_list.Entry_ID parsed_2l7d
_RDC_constraint_list.ID 1
_RDC_constraint_list.Constraint_file_ID 1
_RDC_constraint_list.Block_ID 6
_RDC_constraint_list.Details "Generated by Wattos"
loop_
_RDC_constraint.ID
_RDC_constraint.Assembly_atom_ID_1
_RDC_constraint.Entity_assembly_ID_1
_RDC_constraint.Entity_ID_1
_RDC_constraint.Comp_index_ID_1
_RDC_constraint.Seq_ID_1
_RDC_constraint.Comp_ID_1
_RDC_constraint.Atom_ID_1
_RDC_constraint.Resonance_ID_1
_RDC_constraint.Assembly_atom_ID_2
_RDC_constraint.Entity_assembly_ID_2
_RDC_constraint.Entity_ID_2
_RDC_constraint.Comp_index_ID_2
_RDC_constraint.Seq_ID_2
_RDC_constraint.Comp_ID_2
_RDC_constraint.Atom_ID_2
_RDC_constraint.Resonance_ID_2
_RDC_constraint.RDC_val
_RDC_constraint.RDC_lower_bound
_RDC_constraint.RDC_upper_bound
_RDC_constraint.RDC_val_err
_RDC_constraint.Source_experiment_ID
_RDC_constraint.Auth_asym_ID_1
_RDC_constraint.Auth_seq_ID_1
_RDC_constraint.Auth_comp_ID_1
_RDC_constraint.Auth_atom_ID_1
_RDC_constraint.Auth_asym_ID_2
_RDC_constraint.Auth_seq_ID_2
_RDC_constraint.Auth_comp_ID_2
_RDC_constraint.Auth_atom_ID_2
_RDC_constraint.Entry_ID
_RDC_constraint.RDC_constraint_list_ID
1 . . . . . . . . . . . . . . . . -2.132 -3.132 -1.132 . . . 1 . H1' . 1 . H2' parsed_2l7d 1
2 . . . . . . . . . . . . . . . . -2.542 -3.542 -1.542 . . . 3 . H1' . 3 . H2' parsed_2l7d 1
3 . . . . . . . . . . . . . . . . -0.051 -1.051 0.949 . . . 5 . H1' . 5 . H2' parsed_2l7d 1
4 . . . . . . . . . . . . . . . . 1.093 0.093 2.093 . . . 6 . H1' . 6 . H2' parsed_2l7d 1
5 . . . . . . . . . . . . . . . . -0.987 -1.987 0.013 . . . 7 . H1' . 7 . H2' parsed_2l7d 1
6 . . . . . . . . . . . . . . . . -0.756 -1.756 0.244 . . . 11 . H1' . 11 . H2' parsed_2l7d 1
7 . . . . . . . . . . . . . . . . -0.921 -1.921 0.079 . . . 12 . H1' . 12 . H2' parsed_2l7d 1
8 . . . . . . . . . . . . . . . . -8.169 -9.169 -7.169 . . . 1 . H1' . 1 . H2'' parsed_2l7d 1
9 . . . . . . . . . . . . . . . . -7.99 -8.990 -6.990 . . . 3 . H1' . 3 . H2'' parsed_2l7d 1
10 . . . . . . . . . . . . . . . . -2.586 -4.586 -0.586 . . . 5 . H1' . 5 . H2'' parsed_2l7d 1
11 . . . . . . . . . . . . . . . . -3.819 -5.819 -1.819 . . . 6 . H1' . 6 . H2'' parsed_2l7d 1
12 . . . . . . . . . . . . . . . . -4.536 -6.536 -2.536 . . . 9 . H1' . 9 . H2'' parsed_2l7d 1
13 . . . . . . . . . . . . . . . . -10.491 -11.491 -9.491 . . . 11 . H1' . 11 . H2'' parsed_2l7d 1
14 . . . . . . . . . . . . . . . . -10.724 -11.724 -9.724 . . . 12 . H1' . 12 . H2'' parsed_2l7d 1
15 . . . . . . . . . . . . . . . . 7.887 5.887 9.887 . . . 1 . H2' . 1 . H3' parsed_2l7d 1
16 . . . . . . . . . . . . . . . . 7.457 6.457 8.457 . . . 3 . H2' . 3 . H3' parsed_2l7d 1
17 . . . . . . . . . . . . . . . . 6.363 5.363 7.363 . . . 7 . H2' . 7 . H3' parsed_2l7d 1
18 . . . . . . . . . . . . . . . . 9.733 8.733 10.733 . . . 8 . H2' . 8 . H3' parsed_2l7d 1
19 . . . . . . . . . . . . . . . . 10.43 9.430 11.430 . . . 9 . H2' . 9 . H3' parsed_2l7d 1
20 . . . . . . . . . . . . . . . . 8.244 7.244 9.244 . . . 11 . H2' . 11 . H3' parsed_2l7d 1
21 . . . . . . . . . . . . . . . . 8.083 6.083 10.083 . . . 12 . H2' . 12 . H3' parsed_2l7d 1
22 . . . . . . . . . . . . . . . . 2.338 0.338 4.338 . . . 1 . H2'' . 1 . H3' parsed_2l7d 1
23 . . . . . . . . . . . . . . . . 0.655 -3.345 4.655 . . . 5 . H2'' . 5 . H3' parsed_2l7d 1
24 . . . . . . . . . . . . . . . . 4.402 3.402 5.402 . . . 11 . H2'' . 11 . H3' parsed_2l7d 1
25 . . . . . . . . . . . . . . . . 4.215 2.215 6.215 . . . 12 . H2'' . 12 . H3' parsed_2l7d 1
26 . . . . . . . . . . . . . . . . 5.958 4.958 6.958 . . . 1 . H2' . 1 . H2'' parsed_2l7d 1
27 . . . . . . . . . . . . . . . . 7.132 5.132 9.132 . . . 5 . H2' . 5 . H2'' parsed_2l7d 1
28 . . . . . . . . . . . . . . . . 3.055 2.055 4.055 . . . 8 . H2' . 8 . H2'' parsed_2l7d 1
29 . . . . . . . . . . . . . . . . -3.835 -4.835 -2.835 . . . 9 . H2' . 9 . H2'' parsed_2l7d 1
30 . . . . . . . . . . . . . . . . 7.027 6.027 8.027 . . . 11 . H2' . 11 . H2'' parsed_2l7d 1
31 . . . . . . . . . . . . . . . . 5.734 4.734 6.734 . . . 1 . H5 . 1 . H6 parsed_2l7d 1
32 . . . . . . . . . . . . . . . . 5.576 4.576 6.576 . . . 3 . H5 . 3 . H6 parsed_2l7d 1
33 . . . . . . . . . . . . . . . . 5.947 3.947 7.947 . . . 9 . H5 . 9 . H6 parsed_2l7d 1
34 . . . . . . . . . . . . . . . . 5.305 4.305 6.305 . . . 11 . H5 . 11 . H6 parsed_2l7d 1
35 . . . . . . . . . . . . . . . . 1.435 0.435 2.435 . . . 3 . H1' . 4 . H5' parsed_2l7d 1
36 . . . . . . . . . . . . . . . . 3.288 2.288 4.288 . . . 6 . H1' . 7 . H5' parsed_2l7d 1
37 . . . . . . . . . . . . . . . . 1.62 0.620 2.620 . . . 3 . H1' . 3 . H4' parsed_2l7d 1
38 . . . . . . . . . . . . . . . . 3.014 2.014 4.014 . . . 11 . H1' . 11 . H4' parsed_2l7d 1
39 . . . . . . . . . . . . . . . . 2.084 1.084 3.084 . . . 12 . H1' . 12 . H4' parsed_2l7d 1
40 . . . . . . . . . . . . . . . . 1.121 0.121 2.121 . . . 5 . H1' . 5 . H8 parsed_2l7d 1
41 . . . . . . . . . . . . . . . . 2.24 1.240 3.240 . . . 7 . H1' . 7 . H6 parsed_2l7d 1
42 . . . . . . . . . . . . . . . . 1.928 0.928 2.928 . . . 8 . H1' . 8 . H6 parsed_2l7d 1
43 . . . . . . . . . . . . . . . . 1.241 0.241 2.241 . . . 10 . H1' . 10 . H8 parsed_2l7d 1
44 . . . . . . . . . . . . . . . . 1.946 0.946 2.946 . . . 11 . H1' . 11 . H6 parsed_2l7d 1
45 . . . . . . . . . . . . . . . . 1.116 0.116 2.116 . . . 12 . H1' . 12 . H8 parsed_2l7d 1
46 . . . . . . . . . . . . . . . . -3.981 -4.981 -2.981 . . . 8 . H6 . 9 . H5 parsed_2l7d 1
47 . . . . . . . . . . . . . . . . -6.457 -26.457 13.543 . . . 6 . H2' . 7 . H5# parsed_2l7d 1
48 . . . . . . . . . . . . . . . . -6.908 -26.908 13.092 . . . 7 . H2' . 8 . H5# parsed_2l7d 1
49 . . . . . . . . . . . . . . . . 3.981 -16.019 23.981 . . . 7 . H6 . 7 . H5# parsed_2l7d 1
50 . . . . . . . . . . . . . . . . 4.134 -15.866 24.134 . . . 8 . H6 . 8 . H5# parsed_2l7d 1
51 . . . . . . . . . . . . . . . . -5.228 -25.228 14.772 . . . 6 . H8 . 7 . H5# parsed_2l7d 1
52 . . . . . . . . . . . . . . . . -5.019 -25.019 14.981 . . . 7 . H6 . 8 . H5# parsed_2l7d 1
53 . . . . . . . . . . . . . . . . -2.202 -3.202 -1.202 . . . 1 . H1' . 2 . H8 parsed_2l7d 1
54 . . . . . . . . . . . . . . . . -4.073 -5.073 -3.073 . . . 2 . H1' . 3 . H6 parsed_2l7d 1
55 . . . . . . . . . . . . . . . . -3.136 -4.136 -2.136 . . . 7 . H1' . 8 . H6 parsed_2l7d 1
56 . . . . . . . . . . . . . . . . -3.171 -4.171 -2.171 . . . 8 . H1' . 9 . H6 parsed_2l7d 1
57 . . . . . . . . . . . . . . . . -3.908 -4.908 -2.908 . . . 10 . H1' . 11 . H6 parsed_2l7d 1
58 . . . . . . . . . . . . . . . . -2.149 -3.149 -1.149 . . . 11 . H1' . 12 . H8 parsed_2l7d 1
59 . . . . . . . . . . . . . . . . -2.132 -3.132 -1.132 . . . 13 . H1' . 13 . H2' parsed_2l7d 1
60 . . . . . . . . . . . . . . . . -2.542 -3.542 -1.542 . . . 15 . H1' . 15 . H2' parsed_2l7d 1
61 . . . . . . . . . . . . . . . . -0.051 -1.051 0.949 . . . 17 . H1' . 17 . H2' parsed_2l7d 1
62 . . . . . . . . . . . . . . . . 1.093 0.093 2.093 . . . 18 . H1' . 18 . H2' parsed_2l7d 1
63 . . . . . . . . . . . . . . . . -0.987 -1.987 0.013 . . . 19 . H1' . 19 . H2' parsed_2l7d 1
64 . . . . . . . . . . . . . . . . -0.756 -1.756 0.244 . . . 23 . H1' . 23 . H2' parsed_2l7d 1
65 . . . . . . . . . . . . . . . . -0.921 -1.921 0.079 . . . 24 . H1' . 24 . H2' parsed_2l7d 1
66 . . . . . . . . . . . . . . . . -8.169 -9.169 -7.169 . . . 13 . H1' . 13 . H2'' parsed_2l7d 1
67 . . . . . . . . . . . . . . . . -7.990 -8.990 -6.990 . . . 15 . H1' . 15 . H2'' parsed_2l7d 1
68 . . . . . . . . . . . . . . . . -2.586 -4.586 -0.586 . . . 17 . H1' . 17 . H2'' parsed_2l7d 1
69 . . . . . . . . . . . . . . . . -3.819 -5.819 -1.819 . . . 18 . H1' . 18 . H2'' parsed_2l7d 1
70 . . . . . . . . . . . . . . . . -4.536 -6.536 -2.536 . . . 21 . H1' . 21 . H2'' parsed_2l7d 1
71 . . . . . . . . . . . . . . . . -10.491 -11.491 -9.491 . . . 23 . H1' . 23 . H2'' parsed_2l7d 1
72 . . . . . . . . . . . . . . . . -10.724 -11.724 -9.724 . . . 24 . H1' . 24 . H2'' parsed_2l7d 1
73 . . . . . . . . . . . . . . . . 7.887 5.887 9.887 . . . 13 . H2' . 13 . H3' parsed_2l7d 1
74 . . . . . . . . . . . . . . . . 7.457 6.457 8.457 . . . 15 . H2' . 15 . H3' parsed_2l7d 1
75 . . . . . . . . . . . . . . . . 6.363 5.363 7.363 . . . 19 . H2' . 19 . H3' parsed_2l7d 1
76 . . . . . . . . . . . . . . . . 9.733 8.733 10.733 . . . 20 . H2' . 20 . H3' parsed_2l7d 1
77 . . . . . . . . . . . . . . . . 10.430 9.430 11.430 . . . 21 . H2' . 21 . H3' parsed_2l7d 1
78 . . . . . . . . . . . . . . . . 8.244 7.244 9.244 . . . 23 . H2' . 23 . H3' parsed_2l7d 1
79 . . . . . . . . . . . . . . . . 8.083 6.083 10.083 . . . 24 . H2' . 24 . H3' parsed_2l7d 1
80 . . . . . . . . . . . . . . . . 2.338 0.338 4.338 . . . 13 . H2'' . 13 . H3' parsed_2l7d 1
81 . . . . . . . . . . . . . . . . 0.655 -3.345 4.655 . . . 17 . H2'' . 17 . H3' parsed_2l7d 1
82 . . . . . . . . . . . . . . . . 4.402 3.402 5.402 . . . 23 . H2'' . 23 . H3' parsed_2l7d 1
83 . . . . . . . . . . . . . . . . 4.215 2.215 6.215 . . . 24 . H2'' . 24 . H3' parsed_2l7d 1
84 . . . . . . . . . . . . . . . . 5.958 4.958 6.958 . . . 13 . H2' . 13 . H2'' parsed_2l7d 1
85 . . . . . . . . . . . . . . . . 7.132 5.132 9.132 . . . 17 . H2' . 17 . H2'' parsed_2l7d 1
86 . . . . . . . . . . . . . . . . 3.055 2.055 4.055 . . . 20 . H2' . 20 . H2'' parsed_2l7d 1
87 . . . . . . . . . . . . . . . . -3.835 -4.835 -2.835 . . . 21 . H2' . 21 . H2'' parsed_2l7d 1
88 . . . . . . . . . . . . . . . . 7.027 6.027 8.027 . . . 23 . H2' . 23 . H2'' parsed_2l7d 1
89 . . . . . . . . . . . . . . . . 5.734 4.734 6.734 . . . 13 . H5 . 13 . H6 parsed_2l7d 1
90 . . . . . . . . . . . . . . . . 5.576 4.576 6.576 . . . 15 . H5 . 15 . H6 parsed_2l7d 1
91 . . . . . . . . . . . . . . . . 5.947 3.947 7.947 . . . 21 . H5 . 21 . H6 parsed_2l7d 1
92 . . . . . . . . . . . . . . . . 5.305 4.305 6.305 . . . 23 . H5 . 23 . H6 parsed_2l7d 1
93 . . . . . . . . . . . . . . . . 1.435 0.435 2.435 . . . 15 . H1' . 16 . H5' parsed_2l7d 1
94 . . . . . . . . . . . . . . . . 3.288 2.288 4.288 . . . 18 . H1' . 19 . H5' parsed_2l7d 1
95 . . . . . . . . . . . . . . . . 1.620 0.620 2.620 . . . 15 . H1' . 15 . H4' parsed_2l7d 1
96 . . . . . . . . . . . . . . . . 3.014 2.014 4.014 . . . 23 . H1' . 23 . H4' parsed_2l7d 1
97 . . . . . . . . . . . . . . . . 2.084 1.084 3.084 . . . 24 . H1' . 24 . H4' parsed_2l7d 1
98 . . . . . . . . . . . . . . . . 1.121 0.121 2.121 . . . 17 . H1' . 17 . H8 parsed_2l7d 1
99 . . . . . . . . . . . . . . . . 2.240 1.240 3.240 . . . 19 . H1' . 19 . H6 parsed_2l7d 1
100 . . . . . . . . . . . . . . . . 1.928 0.928 2.928 . . . 20 . H1' . 20 . H6 parsed_2l7d 1
101 . . . . . . . . . . . . . . . . 1.241 0.241 2.241 . . . 22 . H1' . 22 . H8 parsed_2l7d 1
102 . . . . . . . . . . . . . . . . 1.946 0.946 2.946 . . . 23 . H1' . 23 . H6 parsed_2l7d 1
103 . . . . . . . . . . . . . . . . 1.116 0.116 2.116 . . . 24 . H1' . 24 . H8 parsed_2l7d 1
104 . . . . . . . . . . . . . . . . -3.981 -4.981 -2.981 . . . 20 . H6 . 21 . H5 parsed_2l7d 1
105 . . . . . . . . . . . . . . . . -6.457 -26.457 13.543 . . . 18 . H2' . 19 . H5# parsed_2l7d 1
106 . . . . . . . . . . . . . . . . -6.908 -26.908 13.092 . . . 19 . H2' . 20 . H5# parsed_2l7d 1
107 . . . . . . . . . . . . . . . . 3.981 -16.019 23.981 . . . 19 . H6 . 19 . H5# parsed_2l7d 1
108 . . . . . . . . . . . . . . . . 4.134 -15.866 24.134 . . . 20 . H6 . 20 . H5# parsed_2l7d 1
109 . . . . . . . . . . . . . . . . -5.228 -25.228 14.772 . . . 18 . H8 . 19 . H5# parsed_2l7d 1
110 . . . . . . . . . . . . . . . . -5.019 -25.019 14.981 . . . 19 . H6 . 20 . H5# parsed_2l7d 1
111 . . . . . . . . . . . . . . . . -2.202 -3.202 -1.202 . . . 13 . H1' . 14 . H8 parsed_2l7d 1
112 . . . . . . . . . . . . . . . . -4.073 -5.073 -3.073 . . . 14 . H1' . 15 . H6 parsed_2l7d 1
113 . . . . . . . . . . . . . . . . -3.136 -4.136 -2.136 . . . 19 . H1' . 20 . H6 parsed_2l7d 1
114 . . . . . . . . . . . . . . . . -3.171 -4.171 -2.171 . . . 20 . H1' . 21 . H6 parsed_2l7d 1
115 . . . . . . . . . . . . . . . . -3.908 -4.908 -2.908 . . . 22 . H1' . 23 . H6 parsed_2l7d 1
116 . . . . . . . . . . . . . . . . -2.149 -3.149 -1.149 . . . 23 . H1' . 24 . H8 parsed_2l7d 1
117 . . . . . . . . . . . . . . . . 3.567 2.567 4.567 . . . 1 . H6 . 1 . H2' parsed_2l7d 1
118 . . . . . . . . . . . . . . . . 5.706 4.706 6.706 . . . 3 . H6 . 3 . H2' parsed_2l7d 1
119 . . . . . . . . . . . . . . . . 5.181 4.181 6.181 . . . 5 . H8 . 5 . H2' parsed_2l7d 1
120 . . . . . . . . . . . . . . . . 5.873 4.873 6.873 . . . 6 . H8 . 6 . H2' parsed_2l7d 1
121 . . . . . . . . . . . . . . . . 2.267 1.267 3.267 . . . 7 . H6 . 7 . H2' parsed_2l7d 1
122 . . . . . . . . . . . . . . . . -2.826 -3.826 -1.826 . . . 11 . H6 . 11 . H2' parsed_2l7d 1
123 . . . . . . . . . . . . . . . . 1.436 0.436 2.436 . . . 1 . H6 . 1 . H2'' parsed_2l7d 1
124 . . . . . . . . . . . . . . . . 1.764 0.764 2.764 . . . 5 . H8 . 5 . H2'' parsed_2l7d 1
125 . . . . . . . . . . . . . . . . 2.148 0.148 4.148 . . . 12 . H8 . 12 . H2'' parsed_2l7d 1
126 . . . . . . . . . . . . . . . . -3.250 -4.250 -2.250 . . . 1 . H2' . 2 . H8 parsed_2l7d 1
127 . . . . . . . . . . . . . . . . -3.159 -4.159 -2.159 . . . 3 . H2' . 4 . H8 parsed_2l7d 1
128 . . . . . . . . . . . . . . . . -2.557 -3.557 -1.557 . . . 4 . H2' . 5 . H8 parsed_2l7d 1
129 . . . . . . . . . . . . . . . . -4.389 -5.389 -3.389 . . . 7 . H2' . 8 . H6 parsed_2l7d 1
130 . . . . . . . . . . . . . . . . -4.591 -5.591 -3.591 . . . 9 . H2' . 10 . H8 parsed_2l7d 1
131 . . . . . . . . . . . . . . . . -3.062 -4.062 -2.062 . . . 11 . H2' . 12 . H8 parsed_2l7d 1
132 . . . . . . . . . . . . . . . . -3.001 -4.001 -2.001 . . . 1 . H2'' . 2 . H8 parsed_2l7d 1
133 . . . . . . . . . . . . . . . . -3.915 -4.915 -2.915 . . . 3 . H2'' . 4 . H8 parsed_2l7d 1
134 . . . . . . . . . . . . . . . . -5.364 -6.364 -4.364 . . . 5 . H2'' . 6 . H8 parsed_2l7d 1
135 . . . . . . . . . . . . . . . . -7.362 -8.362 -6.362 . . . 6 . H2'' . 7 . H6 parsed_2l7d 1
136 . . . . . . . . . . . . . . . . -10.900 -11.900 -9.900 . . . 7 . H2'' . 8 . H6 parsed_2l7d 1
137 . . . . . . . . . . . . . . . . -3.874 -4.874 -2.874 . . . 9 . H2'' . 10 . H8 parsed_2l7d 1
138 . . . . . . . . . . . . . . . . 3.567 2.567 4.567 . . . 13 . H6 . 13 . H2' parsed_2l7d 1
139 . . . . . . . . . . . . . . . . 5.706 4.706 6.706 . . . 15 . H6 . 15 . H2' parsed_2l7d 1
140 . . . . . . . . . . . . . . . . 5.181 4.181 6.181 . . . 17 . H8 . 17 . H2' parsed_2l7d 1
141 . . . . . . . . . . . . . . . . 5.873 4.873 6.873 . . . 18 . H8 . 18 . H2' parsed_2l7d 1
142 . . . . . . . . . . . . . . . . 2.267 1.267 3.267 . . . 19 . H6 . 19 . H2' parsed_2l7d 1
143 . . . . . . . . . . . . . . . . -2.826 -3.826 -1.826 . . . 23 . H6 . 23 . H2' parsed_2l7d 1
144 . . . . . . . . . . . . . . . . 1.436 0.436 2.436 . . . 13 . H6 . 13 . H2'' parsed_2l7d 1
145 . . . . . . . . . . . . . . . . 1.764 0.764 2.764 . . . 17 . H8 . 17 . H2'' parsed_2l7d 1
146 . . . . . . . . . . . . . . . . 2.148 0.148 4.148 . . . 24 . H8 . 24 . H2'' parsed_2l7d 1
147 . . . . . . . . . . . . . . . . -3.250 -4.250 -2.250 . . . 13 . H2' . 14 . H8 parsed_2l7d 1
148 . . . . . . . . . . . . . . . . -3.159 -4.159 -2.159 . . . 15 . H2' . 16 . H8 parsed_2l7d 1
149 . . . . . . . . . . . . . . . . -2.557 -3.557 -1.557 . . . 16 . H2' . 17 . H8 parsed_2l7d 1
150 . . . . . . . . . . . . . . . . -4.389 -5.389 -3.389 . . . 19 . H2' . 20 . H6 parsed_2l7d 1
151 . . . . . . . . . . . . . . . . -4.591 -5.591 -3.591 . . . 21 . H2' . 22 . H8 parsed_2l7d 1
152 . . . . . . . . . . . . . . . . -3.062 -4.062 -2.062 . . . 23 . H2' . 24 . H8 parsed_2l7d 1
153 . . . . . . . . . . . . . . . . -3.001 -4.001 -2.001 . . . 13 . H2'' . 14 . H8 parsed_2l7d 1
154 . . . . . . . . . . . . . . . . -3.915 -4.915 -2.915 . . . 15 . H2'' . 16 . H8 parsed_2l7d 1
155 . . . . . . . . . . . . . . . . -5.364 -6.364 -4.364 . . . 17 . H2'' . 18 . H8 parsed_2l7d 1
156 . . . . . . . . . . . . . . . . -7.362 -8.362 -6.362 . . . 18 . H2'' . 19 . H6 parsed_2l7d 1
157 . . . . . . . . . . . . . . . . -10.900 -11.900 -9.900 . . . 19 . H2'' . 20 . H6 parsed_2l7d 1
158 . . . . . . . . . . . . . . . . -3.874 -4.874 -2.874 . . . 21 . H2'' . 22 . H8 parsed_2l7d 1
stop_
loop_
_RDC_constraint_comment_org.ID
_RDC_constraint_comment_org.Comment_text
_RDC_constraint_comment_org.Comment_begin_line
_RDC_constraint_comment_org.Comment_begin_column
_RDC_constraint_comment_org.Comment_end_line
_RDC_constraint_comment_org.Comment_end_column
_RDC_constraint_comment_org.Entry_ID
_RDC_constraint_comment_org.RDC_constraint_list_ID
1
;
#DATA SEQUENCE CGCrGAATTCG CGCGCrGAATT CGCG
#VARS RESID_I RESNAME_I ATOMNAME_I RESID_J RESNAME_J ATOMNAME_J D DD W
#FORMAT %5d %6s %6s %5d %6s %6s %9.3f %9.3f %.2f
#H1'-H2' sign is confirmed
;
1 1 4 29 parsed_2l7d 1
2
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H1' )
( resid 2 and name H2' ) -2.200 1.000 1.000
;
12 1 17 56 parsed_2l7d 1
3
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H1' )
( resid 4 and name H2' ) 0.500 1.000 1.000
;
26 1 31 55 parsed_2l7d 1
4
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H1' )
( resid 8 and name H2' ) 0.600 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H1' )
( resid 9 and name H2' ) -0.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H1' )
( resid 10 and name H2' ) 2.400 1.000 1.000
;
54 1 73 56 parsed_2l7d 1
5 "#H1'-H2'' sign is confirmed" 89 1 89 30 parsed_2l7d 1
6
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H1' )
( resid 2 and name H2'' ) -9.600 1.000 1.000
;
97 1 102 57 parsed_2l7d 1
7
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H1' )
( resid 4 and name H2'' ) -4.700 2.000 2.000
;
111 1 116 57 parsed_2l7d 1
8
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H1' )
( resid 7 and name H2'' ) -5.700 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H1' )
( resid 8 and name H2'' ) -6.400 2.000 2.000
;
132 1 144 57 parsed_2l7d 1
9
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H1' )
( resid 10 and name H2'' ) -5.800 1.000 1.000
;
153 1 158 58 parsed_2l7d 1
10 "#H2'-H3' close to H20 sign is confirmed" 174 1 174 42 parsed_2l7d 1
11 "# 2 GUA H2' 2 GUA H3' 6.400 2.000 1.00 #ov" 182 1 182 74 parsed_2l7d 1
12
;
# 4 GUA H2' 4 GUA H3' 5.600 2.000 1.00 #ov
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H2' )
( resid 5 and name H3' ) 4.100 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H2' )
( resid 6 and name H3' ) 4.000 1.000 1.000
;
190 1 203 55 parsed_2l7d 1
13 "# 10 GUA H2' 10 GUA H3' 9.500 2.000 1.00 #ov" 226 1 226 74 parsed_2l7d 1
14 "#H2''-H3' close to H20, sign is ok" 241 1 241 37 parsed_2l7d 1
15
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H2'' )
( resid 2 and name H3' ) 3.700 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H2'' )
( resid 3 and name H3' ) 2.800 1.000 1.000
;
249 1 261 55 parsed_2l7d 1
16
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H2'' )
( resid 6 and name H3' ) 0.000 4.000 4.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H2'' )
( resid 7 and name H3' ) -1.400 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H2'' )
( resid 8 and name H3' ) 0.000 4.000 4.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H2'' )
( resid 9 and name H3' ) 2.400 1.000 1.000
;
270 1 296 55 parsed_2l7d 1
17 "#H2'-H2'', sign is comfirmed" 312 1 312 31 parsed_2l7d 1
18
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H2' )
( resid 3 and name H2'' ) 7.200 1.000 1.000
;
320 1 325 56 parsed_2l7d 1
19
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H2' )
( resid 6 and name H2'' ) 14.500 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H2' )
( resid 7 and name H2'' ) 14.400 2.000 2.000
;
334 1 346 57 parsed_2l7d 1
20
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 12 and name H2' )
( resid 12 and name H2'' ) 8.500 1.000 1.000
#H5-H6, sign is affirmative
;
369 1 376 30 parsed_2l7d 1
21
;
#H1'(i)-H5'(i+1), perpendicular to the helical axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H1' )
( resid 2 and name H5' ) 1.900 1.000 1.000
# 2 GUA H1' 3 CYT H5' 4.800 6.800 1.00 #ov
;
405 1 413 74 parsed_2l7d 1
22
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H1' )
( resid 5 and name H5' ) 3.200 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H1' )
( resid 6 and name H5' ) 3.500 1.000 1.000
;
421 1 433 55 parsed_2l7d 1
23
;
# 7 THY H1' 8 THY H5' 4.800 6.800 1.00 #ov
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H1' )
( resid 9 and name H5' ) 1.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H1' )
( resid 10 and name H5' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H1' )
( resid 11 and name H5' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H1' )
( resid 12 and name H5' ) 0.000 2.000 2.000
#H1'-H4', perpendicular to the helical axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H1' )
( resid 1 and name H4' ) 1.800 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H1' )
( resid 2 and name H4' ) 0.000 2.000 2.000
;
442 1 484 55 parsed_2l7d 1
24
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H1' )
( resid 4 and name H4' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H1' )
( resid 5 and name H4' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H1' )
( resid 6 and name H4' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H1' )
( resid 7 and name H4' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H1' )
( resid 8 and name H4' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H1' )
( resid 9 and name H4' ) 2.100 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H1' )
( resid 10 and name H4' ) 1.700 1.000 1.000
;
493 1 540 56 parsed_2l7d 1
25
;
#H1'(i)-H6/8(i), perpendicular to the helical axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H1' )
( resid 1 and name H6 ) 2.200 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H1' )
( resid 2 and name H8 ) 1.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H1' )
( resid 3 and name H6 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H1' )
( resid 4 and name H8 ) 0.000 2.000 2.000
;
556 1 583 54 parsed_2l7d 1
26
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H1' )
( resid 6 and name H8 ) 2.000 1.000 1.000
;
592 1 597 54 parsed_2l7d 1
27
;
#H4'-H3', parallal to the helical axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H4' )
( resid 2 and name H3' ) -7.900 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H4' )
( resid 3 and name H3' ) -4.400 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H4' )
( resid 4 and name H3' ) -6.100 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H4' )
( resid 5 and name H3' ) -6.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H4' )
( resid 6 and name H3' ) -3.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H4' )
( resid 7 and name H3' ) -4.500 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H4' )
( resid 8 and name H3' ) -3.200 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H4' )
( resid 9 and name H3' ) -3.800 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H4' )
( resid 10 and name H3' ) -2.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H4' )
( resid 11 and name H3' ) -4.400 2.000 2.000
#H2 related, parallal to the helical axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H2 )
( resid 6 and name H2 ) -2.900 1.000 1.000
#H5 related, parallal to the helical axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H1' )
( resid 3 and name H5 ) -2.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H8 )
( resid 3 and name H5 ) -1.800 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H1' )
( resid 9 and name H5 ) 0.000 2.000 2.000
;
634 1 733 54 parsed_2l7d 1
28
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H1' )
( resid 11 and name H5 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H8 )
( resid 11 and name H5 ) -2.800 1.000 1.000
#methyl related, methyls are splitted by different methyl H D.
;
742 1 756 66 parsed_2l7d 1
29 "#H1'(i)-H6/8(i+1), always very paralla to the axis" 799 1 799 53 parsed_2l7d 1
30
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H1' )
( resid 4 and name H8 ) -2.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H1' )
( resid 5 and name H8 ) -5.000 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H1' )
( resid 6 and name H8 ) -5.700 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H1' )
( resid 7 and name H6 ) -4.900 1.000 1.000
;
814 1 840 55 parsed_2l7d 1
31
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H1' )
( resid 10 and name H8 ) -3.500 1.000 1.000
;
856 1 861 56 parsed_2l7d 1
32
;
#H5''-H3', parallal to the axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H5'' )
( resid 2 and name H3' ) -7.600 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H5'' )
( resid 4 and name H3' ) -9.300 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H5'' )
( resid 5 and name H3' ) -8.700 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H5'' )
( resid 6 and name H3' ) -8.400 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H5'' )
( resid 8 and name H3' ) -10.200 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H5'' )
( resid 10 and name H3' ) -9.500 1.000 1.000
#H5'-H3', parallal to the axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H5' )
( resid 2 and name H3' ) -3.400 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H5' )
( resid 4 and name H3' ) -3.100 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H5' )
( resid 5 and name H3' ) -1.900 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H5' )
( resid 6 and name H3' ) -4.400 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H5' )
( resid 8 and name H3' ) -3.600 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H5' )
( resid 10 and name H3' ) -2.200 1.000 1.000
#------------------------------------------------------------------
# 2nd strand
#------------------------------------------------------------------
#H1'-H2' sign is confirmed
;
877 1 966 29 parsed_2l7d 1
33
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H1' )
( resid 2 and name H2' ) -2.200 1.000 1.000
;
974 1 979 56 parsed_2l7d 1
34
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H1' )
( resid 4 and name H2' ) 0.500 1.000 1.000
;
988 1 993 55 parsed_2l7d 1
35
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H1' )
( resid 8 and name H2' ) 0.600 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H1' )
( resid 9 and name H2' ) -0.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H1' )
( resid 10 and name H2' ) 2.400 1.000 1.000
;
1016 1 1035 56 parsed_2l7d 1
36 "#H1'-H2'' sign is confirmed" 1051 1 1051 30 parsed_2l7d 1
37
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H1' )
( resid 2 and name H2'' ) -9.600 1.000 1.000
;
1059 1 1064 57 parsed_2l7d 1
38
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H1' )
( resid 4 and name H2'' ) -4.700 2.000 2.000
;
1073 1 1078 57 parsed_2l7d 1
39
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H1' )
( resid 7 and name H2'' ) -5.700 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H1' )
( resid 8 and name H2'' ) -6.400 2.000 2.000
;
1094 1 1106 57 parsed_2l7d 1
40
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H1' )
( resid 10 and name H2'' ) -5.800 1.000 1.000
;
1115 1 1120 58 parsed_2l7d 1
41 "#H2'-H3' close to H20 sign is confirmed" 1136 1 1136 42 parsed_2l7d 1
42 "# 2 GUA H2' 2 GUA H3' 6.400 2.000 1.00 #ov" 1144 1 1144 74 parsed_2l7d 1
43
;
# 4 GUA H2' 4 GUA H3' 5.600 2.000 1.00 #ov
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H2' )
( resid 5 and name H3' ) 4.100 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H2' )
( resid 6 and name H3' ) 4.000 1.000 1.000
;
1152 1 1165 55 parsed_2l7d 1
44 "# 10 GUA H2' 10 GUA H3' 9.500 2.000 1.00 #ov" 1188 1 1188 74 parsed_2l7d 1
45 "#H2''-H3' close to H20, sign is ok" 1203 1 1203 37 parsed_2l7d 1
46
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H2'' )
( resid 2 and name H3' ) 3.700 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H2'' )
( resid 3 and name H3' ) 2.800 1.000 1.000
;
1211 1 1223 55 parsed_2l7d 1
47
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H2'' )
( resid 6 and name H3' ) 0.000 4.000 4.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H2'' )
( resid 7 and name H3' ) -1.400 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H2'' )
( resid 8 and name H3' ) 0.000 4.000 4.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H2'' )
( resid 9 and name H3' ) 2.400 1.000 1.000
;
1232 1 1258 55 parsed_2l7d 1
48 "#H2'-H2'', sign is comfirmed" 1274 1 1274 31 parsed_2l7d 1
49
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H2' )
( resid 3 and name H2'' ) 7.200 1.000 1.000
;
1282 1 1287 56 parsed_2l7d 1
50
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H2' )
( resid 6 and name H2'' ) 14.500 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H2' )
( resid 7 and name H2'' ) 14.400 2.000 2.000
;
1296 1 1308 57 parsed_2l7d 1
51
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 12 and name H2' )
( resid 12 and name H2'' ) 8.500 1.000 1.000
#H5-H6, sign is affirmative
;
1331 1 1338 30 parsed_2l7d 1
52
;
#H1'(i)-H5'(i+1), perpendicular to the helical axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H1' )
( resid 2 and name H5' ) 1.900 1.000 1.000
# 2 GUA H1' 3 CYT H5' 4.800 6.800 1.00 #ov
;
1367 1 1375 74 parsed_2l7d 1
53
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H1' )
( resid 5 and name H5' ) 3.200 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H1' )
( resid 6 and name H5' ) 3.500 1.000 1.000
;
1383 1 1395 55 parsed_2l7d 1
54
;
# 7 THY H1' 8 THY H5' 4.800 6.800 1.00 #ov
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H1' )
( resid 9 and name H5' ) 1.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H1' )
( resid 10 and name H5' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H1' )
( resid 11 and name H5' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H1' )
( resid 12 and name H5' ) 0.000 2.000 2.000
#H1'-H4', perpendicular to the helical axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H1' )
( resid 1 and name H4' ) 1.800 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H1' )
( resid 2 and name H4' ) 0.000 2.000 2.000
;
1404 1 1446 55 parsed_2l7d 1
55
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H1' )
( resid 4 and name H4' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H1' )
( resid 5 and name H4' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H1' )
( resid 6 and name H4' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H1' )
( resid 7 and name H4' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H1' )
( resid 8 and name H4' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H1' )
( resid 9 and name H4' ) 2.100 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H1' )
( resid 10 and name H4' ) 1.700 1.000 1.000
;
1455 1 1502 56 parsed_2l7d 1
56
;
#H1'(i)-H6/8(i), perpendicular to the helical axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 1 and name H1' )
( resid 1 and name H6 ) 2.200 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H1' )
( resid 2 and name H8 ) 1.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H1' )
( resid 3 and name H6 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H1' )
( resid 4 and name H8 ) 0.000 2.000 2.000
;
1518 1 1545 54 parsed_2l7d 1
57
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H1' )
( resid 6 and name H8 ) 2.000 1.000 1.000
;
1554 1 1559 54 parsed_2l7d 1
58
;
#H4'-H3', parallal to the helical axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H4' )
( resid 2 and name H3' ) -7.900 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H4' )
( resid 3 and name H3' ) -4.400 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H4' )
( resid 4 and name H3' ) -6.100 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H4' )
( resid 5 and name H3' ) -6.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H4' )
( resid 6 and name H3' ) -3.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 7 and name H4' )
( resid 7 and name H3' ) -4.500 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H4' )
( resid 8 and name H3' ) -3.200 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H4' )
( resid 9 and name H3' ) -3.800 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H4' )
( resid 10 and name H3' ) -2.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H4' )
( resid 11 and name H3' ) -4.400 2.000 2.000
#H2 related, parallal to the helical axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H2 )
( resid 6 and name H2 ) -2.900 1.000 1.000
#H5 related, parallal to the helical axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H1' )
( resid 3 and name H5 ) -2.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H8 )
( resid 3 and name H5 ) -1.800 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H1' )
( resid 9 and name H5 ) 0.000 2.000 2.000
;
1596 1 1695 54 parsed_2l7d 1
59
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H1' )
( resid 11 and name H5 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H8 )
( resid 11 and name H5 ) -2.800 1.000 1.000
#methyl related, methyls are splitted by different methyl H D.
;
1704 1 1718 66 parsed_2l7d 1
60 "#H1'(i)-H6/8(i+1), always very paralla to the axis" 1761 1 1761 53 parsed_2l7d 1
61
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H1' )
( resid 4 and name H8 ) -2.500 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H1' )
( resid 5 and name H8 ) -5.000 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H1' )
( resid 6 and name H8 ) -5.700 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H1' )
( resid 7 and name H6 ) -4.900 1.000 1.000
;
1776 1 1802 55 parsed_2l7d 1
62
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H1' )
( resid 10 and name H8 ) -3.500 1.000 1.000
;
1818 1 1823 56 parsed_2l7d 1
63
;
#H5''-H3', parallal to the axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H5'' )
( resid 2 and name H3' ) -7.600 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H5'' )
( resid 4 and name H3' ) -9.300 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H5'' )
( resid 5 and name H3' ) -8.700 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H5'' )
( resid 6 and name H3' ) -8.400 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H5'' )
( resid 8 and name H3' ) -10.200 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H5'' )
( resid 10 and name H3' ) -9.500 1.000 1.000
#H5'-H3', parallal to the axis
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H5' )
( resid 2 and name H3' ) -3.400 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H5' )
( resid 4 and name H3' ) -3.100 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 5 and name H5' )
( resid 5 and name H3' ) -1.900 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H5' )
( resid 6 and name H3' ) -4.400 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H5' )
( resid 8 and name H3' ) -3.600 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H5' )
( resid 10 and name H3' ) -2.200 1.000 1.000
#DATA SEQUENCE CGCrGAATTCG CGCGCrGAATT CGCG
#VARS RESID_I RESNAME_I ATOMNAME_I RESID_J RESNAME_J ATOMNAME_J D DD W
#FORMAT %5d %6s %6s %5d %6s %6s %9.3f %9.3f %.2f
#------------------------------------------------------------------
# 1st strand
#------------------------------------------------------------------
#not sure about the signs
#H6/8-H2'
;
1839 1 1931 12 parsed_2l7d 1
64
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H8 )
( resid 2 and name H2' ) 7.500 1.000 1.000
;
1939 1 1944 55 parsed_2l7d 1
65
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H8 )
( resid 4 and name H2' ) 8.900 1.000 1.000
;
1953 1 1958 55 parsed_2l7d 1
66
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H6 )
( resid 8 and name H2' ) 2.600 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H6 )
( resid 9 and name H2' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H8 )
( resid 10 and name H2' ) 0.000 2.000 2.000
;
1981 1 2000 56 parsed_2l7d 1
67
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 12 and name H8 )
( resid 12 and name H2' ) -3.300 1.000 1.000
#H6/8-H2''
;
2009 1 2016 13 parsed_2l7d 1
68
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H8 )
( resid 2 and name H2'' ) 2.300 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H6 )
( resid 3 and name H2'' ) 1.800 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H8 )
( resid 4 and name H2'' ) 2.700 1.000 1.000
;
2024 1 2043 56 parsed_2l7d 1
69
;
# 5 ADE H8 5 ADE H2'' 0.000 8.700 1.00 #ov
# 6 ADE H8 6 ADE H2'' 0.000 4.000 1.00 #p.ov
# 7 THY H6 7 THY H2'' 0.000 5.600 1.00 #ov
# 8 THY H6 8 THY H2'' 0.000 4.000 1.00 #p.ov
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H6 )
( resid 9 and name H2'' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H8 )
( resid 10 and name H2'' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H6 )
( resid 11 and name H2'' ) 0.000 2.000 2.000
;
2053 1 2076 57 parsed_2l7d 1
70 "#H2'(i)-H6/8(i+1) SIGN??????????????" 2085 1 2085 39 parsed_2l7d 1
71
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H2' )
( resid 3 and name H6 ) 0.000 2.000 2.000
;
2093 1 2098 54 parsed_2l7d 1
72
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H2' )
( resid 7 and name H6 ) -3.600 1.000 1.000
;
2114 1 2119 55 parsed_2l7d 1
73
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H2' )
( resid 9 and name H6 ) -5.100 1.000 1.000
;
2128 1 2133 55 parsed_2l7d 1
74
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H2' )
( resid 11 and name H6 ) 0.000 2.000 2.000
;
2142 1 2147 55 parsed_2l7d 1
75 "#H2''(i)-H6/8(i+1) SIGN??????????????" 2156 1 2156 40 parsed_2l7d 1
76
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H2'' )
( resid 3 and name H6 ) 0.000 2.000 2.000
;
2164 1 2169 54 parsed_2l7d 1
77
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H2'' )
( resid 5 and name H8 ) -1.800 1.000 1.000
;
2178 1 2183 55 parsed_2l7d 1
78
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H2'' )
( resid 9 and name H6 ) -7.268 1.000 1.000
;
2206 1 2211 55 parsed_2l7d 1
79
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H2'' )
( resid 11 and name H6 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H2'' )
( resid 12 and name H8 ) -2.700 1.000 1.000
#------------------------------------------------------------------
# 2nd strand
#------------------------------------------------------------------
#not sure about the signs
#H6/8-H2'
;
2220 1 2238 12 parsed_2l7d 1
80
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H8 )
( resid 2 and name H2' ) 7.500 1.000 1.000
;
2246 1 2251 55 parsed_2l7d 1
81
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H8 )
( resid 4 and name H2' ) 8.900 1.000 1.000
;
2260 1 2265 55 parsed_2l7d 1
82
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H6 )
( resid 8 and name H2' ) 2.600 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H6 )
( resid 9 and name H2' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H8 )
( resid 10 and name H2' ) 0.000 2.000 2.000
;
2288 1 2307 56 parsed_2l7d 1
83
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 12 and name H8 )
( resid 12 and name H2' ) -3.300 1.000 1.000
#H6/8-H2''
;
2316 1 2323 13 parsed_2l7d 1
84
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H8 )
( resid 2 and name H2'' ) 2.300 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 3 and name H6 )
( resid 3 and name H2'' ) 1.800 1.000 1.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H8 )
( resid 4 and name H2'' ) 2.700 1.000 1.000
;
2331 1 2350 56 parsed_2l7d 1
85
;
# 5 ADE H8 5 ADE H2'' 0.000 8.700 1.00 #ov
# 6 ADE H8 6 ADE H2'' 0.000 4.000 1.00 #p.ov
# 7 THY H6 7 THY H2'' 0.000 5.600 1.00 #ov
# 8 THY H6 8 THY H2'' 0.000 4.000 1.00 #p.ov
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 9 and name H6 )
( resid 9 and name H2'' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H8 )
( resid 10 and name H2'' ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H6 )
( resid 11 and name H2'' ) 0.000 2.000 2.000
;
2360 1 2383 57 parsed_2l7d 1
86 "#H2'(i)-H6/8(i+1) SIGN??????????????" 2392 1 2392 39 parsed_2l7d 1
87
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H2' )
( resid 3 and name H6 ) 0.000 2.000 2.000
;
2400 1 2405 54 parsed_2l7d 1
88
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 6 and name H2' )
( resid 7 and name H6 ) -3.600 1.000 1.000
;
2421 1 2426 55 parsed_2l7d 1
89
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H2' )
( resid 9 and name H6 ) -5.100 1.000 1.000
;
2435 1 2440 55 parsed_2l7d 1
90
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H2' )
( resid 11 and name H6 ) 0.000 2.000 2.000
;
2449 1 2454 55 parsed_2l7d 1
91 "#H2''(i)-H6/8(i+1) SIGN??????????????" 2463 1 2463 40 parsed_2l7d 1
92
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 2 and name H2'' )
( resid 3 and name H6 ) 0.000 2.000 2.000
;
2471 1 2476 54 parsed_2l7d 1
93
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 4 and name H2'' )
( resid 5 and name H8 ) -1.800 1.000 1.000
;
2485 1 2490 55 parsed_2l7d 1
94
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 8 and name H2'' )
( resid 9 and name H6 ) -7.268 1.000 1.000
;
2513 1 2518 55 parsed_2l7d 1
95
;
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 10 and name H2'' )
( resid 11 and name H6 ) 0.000 2.000 2.000
assign ( resid 501 and name OO )
( resid 501 and name Z )
( resid 501 and name X )
( resid 501 and name Y )
( resid 11 and name H2'' )
( resid 12 and name H8 ) -2.700 1.000 1.000
;
2527 1 2539 56 parsed_2l7d 1
stop_
save_
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