NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype | item_count |
|
|
52626 |
2kle   |
16191 | cing | 2-parsed | STAR | distance | hydrogen bond | simple | 76 |
data_2kle_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2kle
_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_2kle 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2kle
_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 2kle "Master copy" parsed_2kle
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2kle
_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 2kle.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2kle 1
1 2kle.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 73 parsed_2kle 1
1 2kle.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 76 parsed_2kle 1
1 2kle.mr . . XPLOR/CNS 4 distance NOE simple 0 parsed_2kle 1
1 2kle.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2kle 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2kle
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 3
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . parsed_2kle 1
2 1 . . . parsed_2kle 1
3 1 . . . parsed_2kle 1
4 1 . . . parsed_2kle 1
5 1 . . . parsed_2kle 1
6 1 . . . parsed_2kle 1
7 1 . . . parsed_2kle 1
8 1 . . . parsed_2kle 1
9 1 . . . parsed_2kle 1
10 1 . . . parsed_2kle 1
11 1 . . . parsed_2kle 1
12 1 . . . parsed_2kle 1
13 1 . . . parsed_2kle 1
14 1 . . . parsed_2kle 1
15 1 . . . parsed_2kle 1
16 1 . . . parsed_2kle 1
17 1 . . . parsed_2kle 1
18 1 . . . parsed_2kle 1
19 1 . . . parsed_2kle 1
20 1 . . . parsed_2kle 1
21 1 . . . parsed_2kle 1
22 1 . . . parsed_2kle 1
23 1 . . . parsed_2kle 1
24 1 . . . parsed_2kle 1
25 1 . . . parsed_2kle 1
26 1 . . . parsed_2kle 1
27 1 . . . parsed_2kle 1
28 1 . . . parsed_2kle 1
29 1 . . . parsed_2kle 1
30 1 . . . parsed_2kle 1
31 1 . . . parsed_2kle 1
32 1 . . . parsed_2kle 1
33 1 . . . parsed_2kle 1
34 1 . . . parsed_2kle 1
35 1 . . . parsed_2kle 1
36 1 . . . parsed_2kle 1
37 1 . . . parsed_2kle 1
38 1 . . . parsed_2kle 1
39 1 . . . parsed_2kle 1
40 1 . . . parsed_2kle 1
41 1 . . . parsed_2kle 1
42 1 . . . parsed_2kle 1
43 1 . . . parsed_2kle 1
44 1 . . . parsed_2kle 1
45 1 . . . parsed_2kle 1
46 1 . . . parsed_2kle 1
47 1 . . . parsed_2kle 1
48 1 . . . parsed_2kle 1
49 1 . . . parsed_2kle 1
50 1 . . . parsed_2kle 1
51 1 . . . parsed_2kle 1
52 1 . . . parsed_2kle 1
53 1 . . . parsed_2kle 1
54 1 . . . parsed_2kle 1
55 1 . . . parsed_2kle 1
56 1 . . . parsed_2kle 1
57 1 . . . parsed_2kle 1
58 1 . . . parsed_2kle 1
59 1 . . . parsed_2kle 1
60 1 . . . parsed_2kle 1
61 1 . . . parsed_2kle 1
62 1 . . . parsed_2kle 1
63 1 . . . parsed_2kle 1
64 1 . . . parsed_2kle 1
65 1 . . . parsed_2kle 1
66 1 . . . parsed_2kle 1
67 1 . . . parsed_2kle 1
68 1 . . . parsed_2kle 1
69 1 . . . parsed_2kle 1
70 1 . . . parsed_2kle 1
71 1 . . . parsed_2kle 1
72 1 . . . parsed_2kle 1
73 1 . . . parsed_2kle 1
74 1 . . . parsed_2kle 1
75 1 . . . parsed_2kle 1
76 1 . . . parsed_2kle 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Assembly_atom_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Seq_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Resonance_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 . . . . . . . . . 729 . HN parsed_2kle 1
1 1 2 . . . . . . . . . 732 . N parsed_2kle 1
2 1 1 . . . . . . . . . 733 . HN parsed_2kle 1
2 1 2 . . . . . . . . . 730 . O parsed_2kle 1
3 1 1 . . . . . . . . . 733 . HN parsed_2kle 1
3 1 2 . . . . . . . . . 731 . N parsed_2kle 1
4 1 1 . . . . . . . . . 735 . HN parsed_2kle 1
4 1 2 . . . . . . . . . 730 . O parsed_2kle 1
5 1 1 . . . . . . . . . 737 . HN parsed_2kle 1
5 1 2 . . . . . . . . . 741 . N parsed_2kle 1
6 1 1 . . . . . . . . . 738 . HN parsed_2kle 1
6 1 2 . . . . . . . . . 768 . O parsed_2kle 1
7 1 1 . . . . . . . . . 740 . HN parsed_2kle 1
7 1 2 . . . . . . . . . 738 . N parsed_2kle 1
8 1 1 . . . . . . . . . 741 . HN parsed_2kle 1
8 1 2 . . . . . . . . . 737 . O parsed_2kle 1
9 1 1 . . . . . . . . . 741 . HN parsed_2kle 1
9 1 2 . . . . . . . . . 738 . N parsed_2kle 1
10 1 1 . . . . . . . . . 742 . HN parsed_2kle 1
10 1 2 . . . . . . . . . 738 . O parsed_2kle 1
11 1 1 . . . . . . . . . 742 . HN parsed_2kle 1
11 1 2 . . . . . . . . . 739 . O parsed_2kle 1
12 1 1 . . . . . . . . . 742 . HN parsed_2kle 1
12 1 2 . . . . . . . . . 740 . N parsed_2kle 1
13 1 1 . . . . . . . . . 743 . HN parsed_2kle 1
13 1 2 . . . . . . . . . 740 . O parsed_2kle 1
14 1 1 . . . . . . . . . 743 . HN parsed_2kle 1
14 1 2 . . . . . . . . . 741 . N parsed_2kle 1
15 1 1 . . . . . . . . . 744 . HN parsed_2kle 1
15 1 2 . . . . . . . . . 740 . O parsed_2kle 1
16 1 1 . . . . . . . . . 744 . HN parsed_2kle 1
16 1 2 . . . . . . . . . 741 . O parsed_2kle 1
17 1 1 . . . . . . . . . 744 . HN parsed_2kle 1
17 1 2 . . . . . . . . . 742 . N parsed_2kle 1
18 1 1 . . . . . . . . . 745 . HN parsed_2kle 1
18 1 2 . . . . . . . . . 741 . O parsed_2kle 1
19 1 1 . . . . . . . . . 745 . HN parsed_2kle 1
19 1 2 . . . . . . . . . 742 . N parsed_2kle 1
20 1 1 . . . . . . . . . 746 . HN parsed_2kle 1
20 1 2 . . . . . . . . . 743 . O parsed_2kle 1
21 1 1 . . . . . . . . . 755 . HN parsed_2kle 1
21 1 2 . . . . . . . . . 751 . O parsed_2kle 1
22 1 1 . . . . . . . . . 756 . HN parsed_2kle 1
22 1 2 . . . . . . . . . 752 . O parsed_2kle 1
23 1 1 . . . . . . . . . 757 . HN parsed_2kle 1
23 1 2 . . . . . . . . . 753 . O parsed_2kle 1
24 1 1 . . . . . . . . . 758 . HN parsed_2kle 1
24 1 2 . . . . . . . . . 754 . O parsed_2kle 1
25 1 1 . . . . . . . . . 759 . HN parsed_2kle 1
25 1 2 . . . . . . . . . 755 . O parsed_2kle 1
26 1 1 . . . . . . . . . 760 . HN parsed_2kle 1
26 1 2 . . . . . . . . . 756 . O parsed_2kle 1
27 1 1 . . . . . . . . . 760 . HN parsed_2kle 1
27 1 2 . . . . . . . . . 758 . N parsed_2kle 1
28 1 1 . . . . . . . . . 761 . HN parsed_2kle 1
28 1 2 . . . . . . . . . 757 . O parsed_2kle 1
29 1 1 . . . . . . . . . 761 . HN parsed_2kle 1
29 1 2 . . . . . . . . . 758 . O parsed_2kle 1
30 1 1 . . . . . . . . . 762 . HN parsed_2kle 1
30 1 2 . . . . . . . . . 758 . O parsed_2kle 1
31 1 1 . . . . . . . . . 763 . HN parsed_2kle 1
31 1 2 . . . . . . . . . 758 . O parsed_2kle 1
32 1 1 . . . . . . . . . 763 . HN parsed_2kle 1
32 1 2 . . . . . . . . . 759 . O parsed_2kle 1
33 1 1 . . . . . . . . . 766 . HN parsed_2kle 1
33 1 2 . . . . . . . . . 764 . N parsed_2kle 1
34 1 1 . . . . . . . . . 769 . HN parsed_2kle 1
34 1 2 . . . . . . . . . 736 . O parsed_2kle 1
35 1 1 . . . . . . . . . 770 . HN parsed_2kle 1
35 1 2 . . . . . . . . . 736 . O parsed_2kle 1
36 1 1 . . . . . . . . . 775 . HN parsed_2kle 1
36 1 2 . . . . . . . . . 771 . O parsed_2kle 1
37 1 1 . . . . . . . . . 775 . HN parsed_2kle 1
37 1 2 . . . . . . . . . 773 . N parsed_2kle 1
38 1 1 . . . . . . . . . 776 . HN parsed_2kle 1
38 1 2 . . . . . . . . . 772 . O parsed_2kle 1
39 1 1 . . . . . . . . . 776 . HN parsed_2kle 1
39 1 2 . . . . . . . . . 773 . O parsed_2kle 1
40 1 1 . . . . . . . . . 776 . HN parsed_2kle 1
40 1 2 . . . . . . . . . 774 . N parsed_2kle 1
41 1 1 . . . . . . . . . 777 . HN parsed_2kle 1
41 1 2 . . . . . . . . . 773 . O parsed_2kle 1
42 1 1 . . . . . . . . . 778 . HN parsed_2kle 1
42 1 2 . . . . . . . . . 774 . O parsed_2kle 1
43 1 1 . . . . . . . . . 778 . HN parsed_2kle 1
43 1 2 . . . . . . . . . 776 . N parsed_2kle 1
44 1 1 . . . . . . . . . 783 . HN parsed_2kle 1
44 1 2 . . . . . . . . . 781 . N parsed_2kle 1
45 1 1 . . . . . . . . . 784 . HN parsed_2kle 1
45 1 2 . . . . . . . . . 780 . O parsed_2kle 1
46 1 1 . . . . . . . . . 729 . HN parsed_2kle 1
46 1 2 . . . . . . . . . 724 . O parsed_2kle 1
47 1 1 . . . . . . . . . 730 . HN parsed_2kle 1
47 1 2 . . . . . . . . . 728 . O parsed_2kle 1
48 1 1 . . . . . . . . . 738 . HN parsed_2kle 1
48 1 2 . . . . . . . . . 768 . O parsed_2kle 1
49 1 1 . . . . . . . . . 741 . HN parsed_2kle 1
49 1 2 . . . . . . . . . 737 . O parsed_2kle 1
50 1 1 . . . . . . . . . 742 . HN parsed_2kle 1
50 1 2 . . . . . . . . . 738 . O parsed_2kle 1
51 1 1 . . . . . . . . . 743 . HN parsed_2kle 1
51 1 2 . . . . . . . . . 738 . O parsed_2kle 1
52 1 1 . . . . . . . . . 743 . HN parsed_2kle 1
52 1 2 . . . . . . . . . 739 . O parsed_2kle 1
53 1 1 . . . . . . . . . 744 . HN parsed_2kle 1
53 1 2 . . . . . . . . . 740 . O parsed_2kle 1
54 1 1 . . . . . . . . . 745 . HN parsed_2kle 1
54 1 2 . . . . . . . . . 741 . O parsed_2kle 1
55 1 1 . . . . . . . . . 746 . HN parsed_2kle 1
55 1 2 . . . . . . . . . 744 . O parsed_2kle 1
56 1 1 . . . . . . . . . 749 . HN parsed_2kle 1
56 1 2 . . . . . . . . . 746 . O parsed_2kle 1
57 1 1 . . . . . . . . . 750 . HN parsed_2kle 1
57 1 2 . . . . . . . . . 745 . O parsed_2kle 1
58 1 1 . . . . . . . . . 757 . HN parsed_2kle 1
58 1 2 . . . . . . . . . 753 . O parsed_2kle 1
59 1 1 . . . . . . . . . 758 . HN parsed_2kle 1
59 1 2 . . . . . . . . . 754 . O parsed_2kle 1
60 1 1 . . . . . . . . . 759 . HN parsed_2kle 1
60 1 2 . . . . . . . . . 756 . O parsed_2kle 1
61 1 1 . . . . . . . . . 760 . HN parsed_2kle 1
61 1 2 . . . . . . . . . 756 . O parsed_2kle 1
62 1 1 . . . . . . . . . 761 . HN parsed_2kle 1
62 1 2 . . . . . . . . . 757 . O parsed_2kle 1
63 1 1 . . . . . . . . . 762 . HN parsed_2kle 1
63 1 2 . . . . . . . . . 758 . O parsed_2kle 1
64 1 1 . . . . . . . . . 762 . HN parsed_2kle 1
64 1 2 . . . . . . . . . 759 . O parsed_2kle 1
65 1 1 . . . . . . . . . 763 . HN parsed_2kle 1
65 1 2 . . . . . . . . . 758 . O parsed_2kle 1
66 1 1 . . . . . . . . . 763 . HN parsed_2kle 1
66 1 2 . . . . . . . . . 759 . O parsed_2kle 1
67 1 1 . . . . . . . . . 770 . HN parsed_2kle 1
67 1 2 . . . . . . . . . 736 . O parsed_2kle 1
68 1 1 . . . . . . . . . 772 . HN parsed_2kle 1
68 1 2 . . . . . . . . . 734 . O parsed_2kle 1
69 1 1 . . . . . . . . . 773 . HN parsed_2kle 1
69 1 2 . . . . . . . . . 734 . O parsed_2kle 1
70 1 1 . . . . . . . . . 774 . HN parsed_2kle 1
70 1 2 . . . . . . . . . 771 . O parsed_2kle 1
71 1 1 . . . . . . . . . 775 . HN parsed_2kle 1
71 1 2 . . . . . . . . . 772 . O parsed_2kle 1
72 1 1 . . . . . . . . . 776 . HN parsed_2kle 1
72 1 2 . . . . . . . . . 773 . O parsed_2kle 1
73 1 1 . . . . . . . . . 778 . HN parsed_2kle 1
73 1 2 . . . . . . . . . 775 . O parsed_2kle 1
74 1 1 . . . . . . . . . 783 . HN parsed_2kle 1
74 1 2 . . . . . . . . . 780 . O parsed_2kle 1
75 1 1 . . . . . . . . . 785 . HN parsed_2kle 1
75 1 2 . . . . . . . . . 782 . O parsed_2kle 1
76 1 1 . . . . . . . . . 793 . HN parsed_2kle 1
76 1 2 . . . . . . . . . 791 . O parsed_2kle 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . 2.773749 2.562418 2.985080 parsed_2kle 1
2 1 . . . . . 3.158922 3.140000 3.177844 parsed_2kle 1
3 1 . . . . . 3.121017 3.064405 3.177629 parsed_2kle 1
4 1 . . . . . 2.107687 1.694416 2.520958 parsed_2kle 1
5 1 . . . . . 2.612865 2.086570 3.139160 parsed_2kle 1
6 1 . . . . . 1.857159 1.650000 2.182506 parsed_2kle 1
7 1 . . . . . 3.311445 3.121968 3.500922 parsed_2kle 1
8 1 . . . . . 1.650000 1.650000 1.960841 parsed_2kle 1
9 1 . . . . . 3.163663 2.973715 3.353611 parsed_2kle 1
10 1 . . . . . 2.374687 2.173004 2.576370 parsed_2kle 1
11 1 . . . . . 2.852259 2.778325 2.926193 parsed_2kle 1
12 1 . . . . . 3.257355 3.124922 3.389788 parsed_2kle 1
13 1 . . . . . 1.963785 1.897401 2.030169 parsed_2kle 1
14 1 . . . . . 3.388402 3.328332 3.448472 parsed_2kle 1
15 1 . . . . . 3.207813 3.043287 3.372339 parsed_2kle 1
16 1 . . . . . 1.911718 1.805081 2.018355 parsed_2kle 1
17 1 . . . . . 3.241049 3.140325 3.341773 parsed_2kle 1
18 1 . . . . . 1.929387 1.760402 2.098372 parsed_2kle 1
19 1 . . . . . 3.452949 3.390433 3.515465 parsed_2kle 1
20 1 . . . . . 3.359874 3.272617 3.447131 parsed_2kle 1
21 1 . . . . . 2.263058 2.071967 2.454149 parsed_2kle 1
22 1 . . . . . 1.738431 1.650000 1.888633 parsed_2kle 1
23 1 . . . . . 1.936835 1.865174 2.008496 parsed_2kle 1
24 1 . . . . . 2.254313 2.193749 2.314877 parsed_2kle 1
25 1 . . . . . 2.186899 2.086888 2.286910 parsed_2kle 1
26 1 . . . . . 2.639922 2.485307 2.794537 parsed_2kle 1
27 1 . . . . . 3.476047 3.446575 3.505519 parsed_2kle 1
28 1 . . . . . 2.935505 2.724795 3.146215 parsed_2kle 1
29 1 . . . . . 2.462583 2.341619 2.583547 parsed_2kle 1
30 1 . . . . . 1.912391 1.824459 2.000323 parsed_2kle 1
31 1 . . . . . 3.328166 3.232921 3.423411 parsed_2kle 1
32 1 . . . . . 1.778241 1.737211 1.819271 parsed_2kle 1
33 1 . . . . . 3.386232 3.319587 3.452877 parsed_2kle 1
34 1 . . . . . 2.353620 1.887084 2.820156 parsed_2kle 1
35 1 . . . . . 1.681317 1.650000 1.742621 parsed_2kle 1
36 1 . . . . . 2.042742 1.650001 2.546773 parsed_2kle 1
37 1 . . . . . 3.235937 3.089160 3.382714 parsed_2kle 1
38 1 . . . . . 2.340480 1.803578 2.877382 parsed_2kle 1
39 1 . . . . . 2.880832 2.800982 2.960682 parsed_2kle 1
40 1 . . . . . 3.418233 3.302680 3.533786 parsed_2kle 1
41 1 . . . . . 3.160670 2.048212 4.273128 parsed_2kle 1
42 1 . . . . . 2.356209 1.992752 2.719666 parsed_2kle 1
43 1 . . . . . 3.387647 3.310853 3.464441 parsed_2kle 1
44 1 . . . . . 3.373543 3.248561 3.498525 parsed_2kle 1
45 1 . . . . . 2.426768 1.650001 3.412951 parsed_2kle 1
46 1 . . . . . 1.924658 1.813610 2.035706 parsed_2kle 1
47 1 . . . . . 1.701322 1.650000 1.822506 parsed_2kle 1
48 1 . . . . . 2.584022 1.650000 3.571742 parsed_2kle 1
49 1 . . . . . 1.975019 1.660083 2.289955 parsed_2kle 1
50 1 . . . . . 1.936240 1.751734 2.120746 parsed_2kle 1
51 1 . . . . . 3.351200 3.117567 3.584833 parsed_2kle 1
52 1 . . . . . 2.416197 2.363848 2.468546 parsed_2kle 1
53 1 . . . . . 1.994292 1.888132 2.100452 parsed_2kle 1
54 1 . . . . . 2.781573 2.667741 2.895405 parsed_2kle 1
55 1 . . . . . 2.526311 2.434306 2.618316 parsed_2kle 1
56 1 . . . . . 2.232729 2.167108 2.298350 parsed_2kle 1
57 1 . . . . . 2.778858 2.676017 2.881699 parsed_2kle 1
58 1 . . . . . 2.553184 2.532901 2.573467 parsed_2kle 1
59 1 . . . . . 2.462785 2.343734 2.581836 parsed_2kle 1
60 1 . . . . . 1.888455 1.650000 2.157508 parsed_2kle 1
61 1 . . . . . 3.458691 3.423103 3.494279 parsed_2kle 1
62 1 . . . . . 1.989255 1.889295 2.089215 parsed_2kle 1
63 1 . . . . . 1.825547 1.650000 2.023215 parsed_2kle 1
64 1 . . . . . 3.150701 2.783022 3.518380 parsed_2kle 1
65 1 . . . . . 3.299435 3.057362 3.541508 parsed_2kle 1
66 1 . . . . . 2.445596 2.133141 2.758051 parsed_2kle 1
67 1 . . . . . 2.037218 1.972952 2.101484 parsed_2kle 1
68 1 . . . . . 1.668589 1.650000 1.732478 parsed_2kle 1
69 1 . . . . . 3.375974 3.278019 3.473929 parsed_2kle 1
70 1 . . . . . 1.650000 1.650000 1.677977 parsed_2kle 1
71 1 . . . . . 2.619792 2.348443 2.891141 parsed_2kle 1
72 1 . . . . . 2.595698 2.261816 2.929580 parsed_2kle 1
73 1 . . . . . 2.730011 2.462359 2.997663 parsed_2kle 1
74 1 . . . . . 3.225330 3.060352 3.390308 parsed_2kle 1
75 1 . . . . . 2.359815 2.265725 2.453905 parsed_2kle 1
76 1 . . . . . 1.796512 1.740828 1.852196 parsed_2kle 1
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1
;
AUREMOL Modelling HBond prediction
Alignment file: C:\frank\pc2_cns\051208_ISIC\alignpc2.aln
Xray structure: 0 (0: no, 1: yes)
Max. distance: 0.35 nm
Max. angle: 35.00 ?
Only if 50.00 % models
Use confidence interval: 0
Confidence Niveau: 99.00000 %
Use Cyclist: 0
File format: 0 (0: CNS, 1: DYANA, 2: CNS_DYANA, 3: CNS_CYANA, 4: CNS_IUPAC)
Donators: HN
Acceptors: O N
Selection:
Calculate over gaps: 1
Selected Residues by number: no selection
Selected Residues by exclude area: no selection
Score level: no selection
;
1 1 19 2 parsed_2kle 1
2
;
Samplesize=9 P_HB=0.90 stddev=0.10567 cdev=0.10859 KST=0.53323 !HBOND angle=13.40 +-5.90
Values: 2.70171 2.86816 2.73000 2.70161 2.74200 2.82554 3.00223 2.68636 2.70615
;
20 83 21 91 parsed_2kle 1
3
;
Samplesize=5 P_HB=0.50 stddev=0.00946 cdev=0.00972 KST=0.74368 !HBOND angle=33.84 +-0.26
Values: 3.15025 3.16703 3.15780 3.14941 3.17012
;
22 83 23 55 parsed_2kle 1
4
;
Samplesize=9 P_HB=0.90 stddev=0.02831 cdev=0.02909 KST=0.40933 !HBOND angle=16.89 +-1.18
Values: 3.12467 3.11680 3.06705 3.11885 3.14495 3.17340 3.11484 3.11718 3.11143
;
24 83 25 91 parsed_2kle 1
5
;
Samplesize=8 P_HB=0.80 stddev=0.20664 cdev=0.21236 KST=0.46962 !HBOND angle=17.09 +-6.11
Values: 2.27699 2.05984 2.37015 2.03317 1.80292 2.21136 2.25846 1.84859
;
26 83 27 82 parsed_2kle 1
6
;
Samplesize=10 P_HB=1.00 stddev=0.26315 cdev=0.27043 KST=0.44197 !HBOND angle=29.34 +-2.94
Values: 2.44129 2.97956 2.28927 2.55922 2.95817 2.91001 2.54430 2.31323 2.41604 2.71757
;
28 83 29 100 parsed_2kle 1
7
;
Samplesize=7 P_HB=0.70 stddev=0.16267 cdev=0.16718 KST=0.22993 !HBOND angle=16.01 +-10.14
Values: 1.68620 1.79445 1.87660 2.06023 1.70853 1.78031 2.09381
;
30 83 31 73 parsed_2kle 1
8
;
Samplesize=7 P_HB=0.70 stddev=0.09474 cdev=0.09736 KST=0.74099 !HBOND angle=32.51 +-1.23
Values: 3.33620 3.21220 3.36003 3.14847 3.36257 3.41471 3.34593
;
32 83 33 73 parsed_2kle 1
9
;
Samplesize=10 P_HB=1.00 stddev=0.15542 cdev=0.15972 KST=2.34389 !HBOND angle=13.62 +-4.43
Values: 1.00360 1.13376 1.04963 1.00775 0.91935 1.32624 0.97875 1.12977 0.96167 1.38031
;
34 83 35 100 parsed_2kle 1
10
;
Samplesize=10 P_HB=1.00 stddev=0.09497 cdev=0.09760 KST=0.35481 !HBOND angle=14.02 +-2.52
Values: 3.20900 3.16692 3.21354 3.23777 3.00729 3.06720 3.20685 3.30859 3.17565 3.04382
;
36 83 37 100 parsed_2kle 1
11
;
Samplesize=8 P_HB=0.80 stddev=0.10084 cdev=0.10363 KST=0.27055 !HBOND angle=32.67 +-1.05
Values: 2.41224 2.41881 2.49802 2.27623 2.31685 2.37722 2.48737 2.21076
;
38 83 39 82 parsed_2kle 1
12
;
Samplesize=8 P_HB=0.80 stddev=0.03697 cdev=0.03799 KST=0.45406 !HBOND angle=32.55 +-2.40
Values: 2.89657 2.83438 2.89287 2.82946 2.86502 2.80238 2.88361 2.81379
;
40 83 41 82 parsed_2kle 1
13
;
Samplesize=10 P_HB=1.00 stddev=0.06622 cdev=0.06805 KST=0.49891 !HBOND angle=22.72 +-1.19
Values: 3.23757 3.29780 3.28095 3.16501 3.33019 3.38191 3.23631 3.23988 3.18401 3.21991
;
42 83 43 100 parsed_2kle 1
14
;
Samplesize=10 P_HB=1.00 stddev=0.03319 cdev=0.03411 KST=0.37037 !HBOND angle=25.98 +-1.12
Values: 1.99278 1.97807 1.93668 1.95470 2.01583 1.95949 2.00700 1.92477 1.94410 1.92443
;
44 83 45 100 parsed_2kle 1
15
;
Samplesize=10 P_HB=1.00 stddev=0.03003 cdev=0.03087 KST=0.32988 !HBOND angle=29.00 +-0.56
Values: 3.42566 3.39069 3.41768 3.34295 3.39792 3.37888 3.39749 3.39855 3.40265 3.33155
;
46 83 47 100 parsed_2kle 1
16
;
Samplesize=10 P_HB=1.00 stddev=0.08226 cdev=0.08454 KST=0.48082 !HBOND angle=28.72 +-1.50
Values: 3.34242 3.14837 3.16230 3.31449 3.18768 3.11852 3.26683 3.18648 3.25101 3.10002
;
48 83 49 100 parsed_2kle 1
17
;
Samplesize=10 P_HB=1.00 stddev=0.05332 cdev=0.05479 KST=0.52276 !HBOND angle=31.83 +-2.12
Values: 1.91356 1.94261 1.91849 1.87447 1.97889 1.93420 1.93171 1.92082 1.77920 1.92323
;
50 83 51 100 parsed_2kle 1
18
;
Samplesize=10 P_HB=1.00 stddev=0.05036 cdev=0.05176 KST=0.59712 !HBOND angle=28.31 +-2.02
Values: 3.27202 3.24396 3.23769 3.23398 3.28753 3.25576 3.27184 3.25708 3.10613 3.24450
;
52 83 53 100 parsed_2kle 1
19
;
Samplesize=10 P_HB=1.00 stddev=0.08449 cdev=0.08683 KST=0.49054 !HBOND angle=12.39 +-1.62
Values: 2.02845 1.83928 1.87829 2.08048 1.84668 1.85231 1.92067 1.90337 2.01510 1.92925
;
54 83 55 100 parsed_2kle 1
20
;
Samplesize=9 P_HB=0.90 stddev=0.03126 cdev=0.03212 KST=0.24313 !HBOND angle=18.40 +-1.50
Values: 3.49291 3.42745 3.44280 3.49903 3.45449 3.46606 3.45587 3.39835 3.43958
;
56 83 57 91 parsed_2kle 1
21
;
Samplesize=9 P_HB=0.90 stddev=0.04363 cdev=0.04484 KST=0.28449 !HBOND angle=16.51 +-0.78
Values: 3.35859 3.38483 3.35060 3.39386 3.33018 3.39515 3.42458 3.30261 3.29848
;
58 83 59 91 parsed_2kle 1
22
;
Samplesize=10 P_HB=1.00 stddev=0.09555 cdev=0.09819 KST=0.33942 !HBOND angle=13.07 +-1.32
Values: 2.22911 2.31420 2.19265 2.39331 2.28185 2.40449 2.31911 2.15892 2.21447 2.12247
;
60 83 61 100 parsed_2kle 1
23
;
Samplesize=10 P_HB=1.00 stddev=0.07510 cdev=0.07718 KST=0.73071 !HBOND angle=19.08 +-1.17
Values: 1.69550 1.69500 1.80513 1.68063 1.69929 1.66488 1.74799 1.81335 1.68878 1.89378
;
62 83 63 100 parsed_2kle 1
24
;
Samplesize=10 P_HB=1.00 stddev=0.03583 cdev=0.03682 KST=0.59397 !HBOND angle=12.09 +-1.70
Values: 1.92371 1.97713 1.91212 1.89639 1.91253 1.89742 1.99325 1.97804 1.92340 1.95435
;
64 83 65 100 parsed_2kle 1
25
;
Samplesize=10 P_HB=1.00 stddev=0.03028 cdev=0.03112 KST=0.34309 !HBOND angle=22.01 +-1.67
Values: 2.26156 2.30189 2.21446 2.30030 2.22416 2.22366 2.24322 2.26012 2.26725 2.24650
;
66 83 67 100 parsed_2kle 1
26
;
Samplesize=10 P_HB=1.00 stddev=0.05001 cdev=0.05139 KST=0.29108 !HBOND angle=13.24 +-0.71
Values: 2.23235 2.18435 2.09402 2.13306 2.23286 2.17779 2.14383 2.20631 2.21852 2.24589
;
68 83 69 100 parsed_2kle 1
27
;
Samplesize=10 P_HB=1.00 stddev=0.07731 cdev=0.07945 KST=0.38493 !HBOND angle=27.94 +-1.05
Values: 2.61004 2.58515 2.52022 2.62875 2.72751 2.73301 2.62259 2.66243 2.56026 2.74925
;
70 83 71 100 parsed_2kle 1
28
;
Samplesize=8 P_HB=0.80 stddev=0.01474 cdev=0.01514 KST=0.36305 !HBOND angle=27.72 +-0.41
Values: 3.46426 3.48471 3.47538 3.49119 3.47414 3.48061 3.44721 3.49089
;
72 83 73 82 parsed_2kle 1
29
;
Samplesize=10 P_HB=1.00 stddev=0.10536 cdev=0.10827 KST=0.43200 !HBOND angle=24.97 +-0.89
Values: 2.88720 2.84272 2.82498 3.17538 2.94475 2.99468 2.88207 2.94008 2.85189 3.01130
;
74 83 75 100 parsed_2kle 1
30
;
Samplesize=10 P_HB=1.00 stddev=0.06048 cdev=0.06216 KST=0.51098 !HBOND angle=32.96 +-1.15
Values: 2.49287 2.49909 2.51157 2.49224 2.43354 2.34348 2.50650 2.46986 2.50619 2.37049
;
76 83 77 100 parsed_2kle 1
31
;
Samplesize=10 P_HB=1.00 stddev=0.04397 cdev=0.04518 KST=0.23753 !HBOND angle=6.14 +-1.74
Values: 1.95029 1.86429 1.87583 1.95087 1.90074 1.91963 1.83543 1.92681 1.97900 1.92104
;
78 83 79 100 parsed_2kle 1
32
;
Samplesize=9 P_HB=0.90 stddev=0.04762 cdev=0.04894 KST=0.59103 !HBOND angle=31.61 +-0.81
Values: 3.33928 3.25135 3.27366 3.36826 3.28047 3.33443 3.35543 3.37102 3.37961
;
80 83 81 91 parsed_2kle 1
33
;
Samplesize=10 P_HB=1.00 stddev=0.02051 cdev=0.02108 KST=0.21543 !HBOND angle=30.45 +-0.87
Values: 1.77638 1.79639 1.80649 1.75767 1.79411 1.76447 1.79330 1.77071 1.78316 1.73972
;
82 83 83 100 parsed_2kle 1
34
;
Samplesize=10 P_HB=1.00 stddev=0.03332 cdev=0.03425 KST=0.51379 !HBOND angle=20.26 +-1.02
Values: 3.36223 3.38806 3.36657 3.37735 3.39380 3.40530 3.39138 3.36376 3.34719 3.46668
;
84 83 85 100 parsed_2kle 1
35
;
Samplesize=7 P_HB=0.70 stddev=0.23327 cdev=0.23973 KST=0.57295 !HBOND angle=28.33 +-4.14
Values: 2.52266 2.42330 2.42279 2.49156 2.41558 1.83850 2.36097
;
86 83 87 73 parsed_2kle 1
36
;
Samplesize=9 P_HB=0.90 stddev=0.03065 cdev=0.03150 KST=0.27623 !HBOND angle=20.70 +-2.73
Values: 1.70321 1.65575 1.68032 1.67727 1.73619 1.66816 1.64825 1.71366 1.64903
;
88 83 89 91 parsed_2kle 1
37
;
Samplesize=6 P_HB=0.60 stddev=0.25202 cdev=0.25899 KST=0.58498 !HBOND angle=22.43 +-7.62
Values: 1.75389 2.29259 2.34233 1.78864 1.94635 2.13264
;
90 83 91 64 parsed_2kle 1
38
;
Samplesize=6 P_HB=0.60 stddev=0.07339 cdev=0.07542 KST=0.90613 !HBOND angle=25.63 +-4.44
Values: 3.37463 3.17507 3.19814 3.19226 3.21977 3.25575
;
92 83 93 64 parsed_2kle 1
39
;
Samplesize=10 P_HB=1.00 stddev=0.26845 cdev=0.27588 KST=0.23961 !HBOND angle=25.94 +-3.09
Values: 2.08421 2.41753 2.67584 2.23120 1.83501 2.27868 2.40392 2.57247 2.68760 2.21835
;
94 83 95 100 parsed_2kle 1
40
;
Samplesize=5 P_HB=0.50 stddev=0.03992 cdev=0.04103 KST=0.82559 !HBOND angle=30.79 +-0.77
Values: 2.83600 2.92042 2.84151 2.91451 2.89171
;
96 83 97 55 parsed_2kle 1
41
;
Samplesize=6 P_HB=0.60 stddev=0.05778 cdev=0.05938 KST=0.94614 !HBOND angle=29.40 +-1.58
Values: 3.49534 3.37949 3.36532 3.39351 3.38756 3.48818
;
98 83 99 64 parsed_2kle 1
42
;
Samplesize=8 P_HB=0.80 stddev=0.55623 cdev=0.57163 KST=0.71031 !HBOND angle=23.36 +-6.22
Values: 3.31919 3.38049 3.46764 3.18859 1.80039 3.33768 3.44631 3.34507
;
100 83 101 82 parsed_2kle 1
43
;
Samplesize=10 P_HB=1.00 stddev=0.18173 cdev=0.18676 KST=0.31144 !HBOND angle=19.43 +-5.87
Values: 2.30841 2.08115 2.56317 2.18546 2.42876 2.55241 2.39234 2.09542 2.52652 2.42844
;
102 83 103 100 parsed_2kle 1
44
;
Samplesize=5 P_HB=0.50 stddev=0.03840 cdev=0.03946 KST=1.00340 !HBOND angle=29.50 +-1.60
Values: 3.40608 3.37555 3.38187 3.43922 3.33551
;
104 83 105 55 parsed_2kle 1
45
;
Samplesize=7 P_HB=0.70 stddev=0.06249 cdev=0.06422 KST=0.70083 !HBOND angle=26.29 +-4.00
Values: 3.30264 3.42752 3.44254 3.42321 3.31341 3.30926 3.39621
;
106 83 107 73 parsed_2kle 1
46
;
Samplesize=6 P_HB=0.60 stddev=0.49309 cdev=0.50674 KST=0.66706 !HBOND angle=18.46 +-10.27
Values: 2.38801 1.73748 2.00481 3.04955 2.82113 2.55963
;
108 83 109 62 parsed_2kle 1
47
;
Samplesize=10 P_HB=1.00 stddev=0.05552 cdev=0.05706 KST=0.71496 !HBOND angle=16.61 +-1.48
Values: 1.89055 1.86637 2.00141 1.89058 1.89352 1.90935 1.91168 1.94108 1.89965 2.04240
;
110 83 111 100 parsed_2kle 1
48
;
Samplesize=10 P_HB=1.00 stddev=0.06059 cdev=0.06227 KST=0.63654 !HBOND angle=20.81 +-0.53
Values: 1.65401 1.67299 1.65717 1.66848 1.85387 1.74853 1.67047 1.70736 1.67934 1.70100
;
112 83 113 100 parsed_2kle 1
49
;
Samplesize=7 P_HB=0.70 stddev=0.49386 cdev=0.50753 KST=0.62204 !HBOND angle=23.13 +-3.68
Values: 2.32355 1.74967 3.05421 3.05852 3.03790 2.40948 2.45481
;
114 83 115 73 parsed_2kle 1
50
;
Samplesize=10 P_HB=1.00 stddev=0.15747 cdev=0.16183 KST=0.40495 !HBOND angle=10.22 +-1.55
Values: 2.00719 2.04086 1.98725 1.97109 1.80087 1.77578 1.96622 1.78161 2.20786 2.21146
;
116 83 117 100 parsed_2kle 1
51
;
Samplesize=10 P_HB=1.00 stddev=0.09225 cdev=0.09481 KST=0.47691 !HBOND angle=18.06 +-2.57
Values: 2.04917 2.02367 1.80446 1.81510 2.00414 1.99017 1.82057 1.98908 1.94799 1.91806
;
118 83 119 100 parsed_2kle 1
52
;
Samplesize=10 P_HB=1.00 stddev=0.11682 cdev=0.12005 KST=0.56134 !HBOND angle=26.70 +-1.13
Values: 3.41141 3.45450 3.19994 3.17016 3.39051 3.47410 3.19128 3.43724 3.38984 3.39302
;
120 83 121 100 parsed_2kle 1
53
;
Samplesize=10 P_HB=1.00 stddev=0.02617 cdev=0.02690 KST=0.84659 !HBOND angle=32.51 +-0.84
Values: 2.42774 2.41933 2.42603 2.42949 2.34245 2.42362 2.42848 2.41924 2.42479 2.42081
;
122 83 123 100 parsed_2kle 1
54
;
Samplesize=10 P_HB=1.00 stddev=0.05308 cdev=0.05455 KST=0.37829 !HBOND angle=5.24 +-2.13
Values: 2.04679 1.95405 2.02205 1.95770 2.00484 2.03971 1.98673 2.07894 1.91698 1.93515
;
124 83 125 100 parsed_2kle 1
55
;
Samplesize=10 P_HB=1.00 stddev=0.05692 cdev=0.05849 KST=0.41772 !HBOND angle=30.35 +-1.13
Values: 2.68205 2.81205 2.81631 2.74591 2.76837 2.81016 2.76441 2.73234 2.79300 2.89113
;
126 83 127 100 parsed_2kle 1
56
;
Samplesize=10 P_HB=1.00 stddev=0.04600 cdev=0.04728 KST=0.44391 !HBOND angle=30.41 +-1.03
Values: 2.53823 2.47190 2.54477 2.56157 2.56081 2.45107 2.56933 2.57206 2.46661 2.52676
;
128 83 129 100 parsed_2kle 1
57
;
Samplesize=10 P_HB=1.00 stddev=0.03281 cdev=0.03372 KST=0.27664 !HBOND angle=18.07 +-1.81
Values: 2.19381 2.27282 2.27297 2.21889 2.23165 2.27494 2.24335 2.18586 2.22477 2.20823
;
130 83 131 100 parsed_2kle 1
58
;
Samplesize=10 P_HB=1.00 stddev=0.05142 cdev=0.05284 KST=0.34241 !HBOND angle=14.77 +-1.34
Values: 2.79238 2.73963 2.70587 2.74577 2.77934 2.86146 2.72569 2.80219 2.85258 2.78367
;
132 83 133 100 parsed_2kle 1
59
;
Samplesize=10 P_HB=1.00 stddev=0.01014 cdev=0.01042 KST=1.05850 !HBOND angle=24.33 +-4.00
Values: 2.54762 2.55235 2.55197 2.55167 2.54932 2.58130 2.55233 2.54637 2.55172 2.54721
;
134 83 135 100 parsed_2kle 1
60
;
Samplesize=10 P_HB=1.00 stddev=0.05953 cdev=0.06117 KST=0.36369 !HBOND angle=30.78 +-0.95
Values: 2.41907 2.48128 2.51081 2.51677 2.50174 2.36926 2.52480 2.44992 2.36549 2.48871
;
136 83 137 100 parsed_2kle 1
61
;
Samplesize=10 P_HB=1.00 stddev=0.13453 cdev=0.13825 KST=0.56008 !HBOND angle=19.94 +-2.33
Values: 1.84414 2.22836 1.95277 1.90472 1.80932 1.79208 1.93100 1.84177 1.75758 1.82281
;
138 83 139 100 parsed_2kle 1
62
;
Samplesize=10 P_HB=1.00 stddev=0.01779 cdev=0.01829 KST=0.43243 !HBOND angle=30.26 +-2.08
Values: 3.46641 3.45496 3.43266 3.43806 3.46635 3.46554 3.43479 3.47633 3.48270 3.46912
;
140 83 141 100 parsed_2kle 1
63
;
Samplesize=10 P_HB=1.00 stddev=0.04998 cdev=0.05136 KST=0.25961 !HBOND angle=21.70 +-3.15
Values: 1.90899 2.05452 2.02976 1.99166 1.95813 1.97298 1.98441 1.92340 2.04971 2.01899
;
142 83 143 100 parsed_2kle 1
64
;
Samplesize=10 P_HB=1.00 stddev=0.09883 cdev=0.10157 KST=0.37368 !HBOND angle=25.59 +-3.46
Values: 1.87101 1.79565 1.71055 1.67385 1.93911 1.85976 1.72190 1.92014 1.81601 1.94749
;
144 83 145 100 parsed_2kle 1
65
;
Samplesize=10 P_HB=1.00 stddev=0.18384 cdev=0.18893 KST=0.26511 !HBOND angle=30.63 +-2.08
Values: 3.13909 2.76355 3.28428 3.37773 3.06557 3.22108 3.37045 3.12631 3.16173 2.99722
;
146 83 147 100 parsed_2kle 1
66
;
Samplesize=6 P_HB=0.60 stddev=0.12104 cdev=0.12439 KST=0.85471 !HBOND angle=31.93 +-2.31
Values: 3.35715 3.22809 3.15201 3.42466 3.20166 3.43304
;
148 83 149 64 parsed_2kle 1
67
;
Samplesize=10 P_HB=1.00 stddev=0.15623 cdev=0.16055 KST=0.52169 !HBOND angle=29.60 +-4.84
Values: 2.53738 2.02275 2.46397 2.46221 2.44835 2.56976 2.53526 2.51365 2.49411 2.40853
;
150 83 151 100 parsed_2kle 1
68
;
Samplesize=10 P_HB=1.00 stddev=0.03213 cdev=0.03302 KST=0.48037 !HBOND angle=19.53 +-1.25
Values: 2.01683 1.95650 2.03231 2.06250 2.05206 2.05527 2.04208 2.05627 2.03368 2.06467
;
152 83 153 100 parsed_2kle 1
69
;
Samplesize=10 P_HB=1.00 stddev=0.03194 cdev=0.03283 KST=0.70348 !HBOND angle=19.22 +-2.51
Values: 1.65893 1.70143 1.66661 1.65865 1.66957 1.64381 1.66189 1.63004 1.74272 1.65223
;
154 83 155 100 parsed_2kle 1
70
;
Samplesize=9 P_HB=0.90 stddev=0.04898 cdev=0.05033 KST=0.44003 !HBOND angle=22.63 +-1.19
Values: 3.32792 3.34899 3.32313 3.41379 3.35821 3.44849 3.41443 3.42377 3.32505
;
156 83 157 91 parsed_2kle 1
71
;
Samplesize=9 P_HB=0.90 stddev=0.01399 cdev=0.01438 KST=1.23172 !HBOND angle=25.21 +-1.54
Values: 1.62173 1.62580 1.62536 1.62747 1.60608 1.64392 1.65437 1.63177 1.63961
;
158 83 159 91 parsed_2kle 1
72
;
Samplesize=10 P_HB=1.00 stddev=0.13567 cdev=0.13943 KST=0.33658 !HBOND angle=22.18 +-4.69
Values: 2.78896 2.58347 2.60696 2.66916 2.51091 2.46118 2.71822 2.45105 2.85194 2.55606
;
160 83 161 100 parsed_2kle 1
73
;
Samplesize=10 P_HB=1.00 stddev=0.16694 cdev=0.17156 KST=0.64754 !HBOND angle=25.88 +-3.34
Values: 2.66493 2.64951 2.68289 2.71048 2.59160 2.58097 2.65683 2.61288 2.13496 2.67194
;
162 83 163 100 parsed_2kle 1
74
;
Samplesize=10 P_HB=1.00 stddev=0.13383 cdev=0.13753 KST=0.89596 !HBOND angle=17.70 +-2.13
Values: 2.80742 2.79802 2.75241 2.76389 2.77109 2.76338 2.76941 2.75986 2.35235 2.76229
;
164 83 165 100 parsed_2kle 1
75
;
Samplesize=9 P_HB=0.90 stddev=0.08249 cdev=0.08477 KST=0.22677 !HBOND angle=32.57 +-0.55
Values: 3.07988 3.21461 3.13928 3.34720 3.24172 3.27727 3.28606 3.17508 3.26688
;
166 83 167 91 parsed_2kle 1
76
;
Samplesize=6 P_HB=0.60 stddev=0.04704 cdev=0.04835 KST=0.73350 !HBOND angle=17.53 +-1.97
Values: 2.33901 2.38275 2.36025 2.40724 2.39230 2.27734
;
168 83 169 64 parsed_2kle 1
77
;
Samplesize=6 P_HB=0.60 stddev=0.02784 cdev=0.02861 KST=0.80669 !HBOND angle=29.52 +-3.77
Values: 1.82307 1.79534 1.82907 1.79696 1.78153 1.75310
;
170 83 171 64 parsed_2kle 1
stop_
save_
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