NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
566932 |
2mcc   |
19435 | cing | 2-parsed | STAR | entry | full | 89 |
data_2mcc_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2mcc
_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_2mcc 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2mcc
_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 2mcc "Master copy" parsed_2mcc
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2mcc
_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 2mcc.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2mcc 1
1 2mcc.mr . . XPLOR/CNS 2 distance NOE ambi 25 parsed_2mcc 1
1 2mcc.mr . . XPLOR/CNS 3 "dihedral angle" "Not applicable" "Not applicable" 40 parsed_2mcc 1
1 2mcc.mr . . XPLOR/CNS 4 planarity "Not applicable" "Not applicable" 0 parsed_2mcc 1
1 2mcc.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 24 parsed_2mcc 1
1 2mcc.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2mcc 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_2mcc
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
*HEADER DNA 18-AUG-13 2MCC
*TITLE STRUCTURAL STUDIES ON DINUCLEAR RUTHENIUM(II) COMPLEXES THAT BIND
*TITLE 2 DIASTEREOSELECTIVELY TO AN ANTI-PARALLEL FOLDED HUMAN TELOMERE
*TITLE 3 SEQUENCE
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: HUMAN_TELOMERE_QUADRUPLEX;
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 OTHER_DETAILS: STANDARD CHEMISTRY, HPLC PURIFIED
*KEYWDS DNA, QUADRUPLEX, COMPLEX, RUTHENIUM
*EXPDTA SOLUTION NMR
*NUMMDL 5
*AUTHOR M.P.WILLIAMSON, T.WILSON, J.A.THOMAS, V.FELIX, P.J.COSTA
*REVDAT 1 02-OCT-13 2MCC 0
;
save_
save_CNS/XPLOR_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2mcc
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 2
_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_2mcc 1
2 1 . . . parsed_2mcc 1
3 1 . . . parsed_2mcc 1
4 1 . . . parsed_2mcc 1
5 1 . . . parsed_2mcc 1
6 1 . . . parsed_2mcc 1
7 1 . . . parsed_2mcc 1
8 1 . . . parsed_2mcc 1
9 1 . . . parsed_2mcc 1
10 1 . . . parsed_2mcc 1
11 1 . . . parsed_2mcc 1
12 1 . . . parsed_2mcc 1
13 1 . . . parsed_2mcc 1
14 1 . . . parsed_2mcc 1
15 1 . . . parsed_2mcc 1
16 1 . . . parsed_2mcc 1
17 1 . . . parsed_2mcc 1
18 1 . . . parsed_2mcc 1
19 1 . . . parsed_2mcc 1
20 1 . . . parsed_2mcc 1
21 1 . . . parsed_2mcc 1
22 1 . . . parsed_2mcc 1
23 1 . . . parsed_2mcc 1
24 1 . . . parsed_2mcc 1
25 1 . . . parsed_2mcc 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 . . . . . . . . . 23 . N23 parsed_2mcc 1
1 1 2 . . . . . . . . . 2 . N7 parsed_2mcc 1
2 1 1 . . . . . . . . . 23 . N24 parsed_2mcc 1
2 1 2 . . . . . . . . . 14 . N3 parsed_2mcc 1
3 1 1 . . . . . . . . . 23 . N15 parsed_2mcc 1
3 1 2 . . . . . . . . . 10 . N3 parsed_2mcc 1
4 1 1 . . . . . . . . . 23 . N17 parsed_2mcc 1
4 1 2 . . . . . . . . . 22 . N7 parsed_2mcc 1
5 1 1 . . . . . . . . . 23 . C72 parsed_2mcc 1
5 1 2 . . . . . . . . . 9 . C5 parsed_2mcc 1
6 1 1 . . . . . . . . . 23 . C66 parsed_2mcc 1
6 1 2 . . . . . . . . . 9 . C5 parsed_2mcc 1
7 1 1 . . . . . . . . . 23 . C104 parsed_2mcc 1
7 1 2 . . . . . . . . . 15 . C6 parsed_2mcc 1
8 1 1 . . . . . . . . . 23 . C98 parsed_2mcc 1
8 1 2 . . . . . . . . . 15 . C6 parsed_2mcc 1
9 1 1 . . . . . . . . . 23 . N16 parsed_2mcc 1
9 1 2 . . . . . . . . . 12 . C5 parsed_2mcc 1
10 1 1 . . . . . . . . . 23 . N18 parsed_2mcc 1
10 1 2 . . . . . . . . . 12 . C5 parsed_2mcc 1
11 1 1 . . . . . . . . . 11 . H51 parsed_2mcc 1
11 1 1 . . . . . . . . . 11 . H52 parsed_2mcc 1
11 1 1 . . . . . . . . . 11 . H53 parsed_2mcc 1
11 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
12 1 1 . . . . . . . . . 10 . H5' parsed_2mcc 1
12 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
13 1 1 . . . . . . . . . 10 . H5'' parsed_2mcc 1
13 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
14 1 1 . . . . . . . . . 14 . H2' parsed_2mcc 1
14 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
15 1 1 . . . . . . . . . 14 . H2'' parsed_2mcc 1
15 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
16 1 1 . . . . . . . . . 11 . H1' parsed_2mcc 1
16 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
17 1 1 . . . . . . . . . 10 . H1' parsed_2mcc 1
17 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
18 1 1 . . . . . . . . . 14 . H1' parsed_2mcc 1
18 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
19 1 1 . . . . . . . . . 10 . H1' parsed_2mcc 1
19 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
20 1 1 . . . . . . . . . 22 . H2' parsed_2mcc 1
20 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
21 1 1 . . . . . . . . . 2 . H3' parsed_2mcc 1
21 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
22 1 1 . . . . . . . . . 22 . H2' parsed_2mcc 1
22 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
23 1 1 . . . . . . . . . 12 . H1' parsed_2mcc 1
23 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
24 1 1 . . . . . . . . . 12 . H2' parsed_2mcc 1
24 1 2 . . . . . . . . . 23 . * parsed_2mcc 1
25 1 1 . . . . . . . . . 2 . H1' parsed_2mcc 1
25 1 2 . . . . . . . . . 23 . * parsed_2mcc 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 . . . . . 3.0 1.0 4.0 parsed_2mcc 1
2 1 . . . . . 3.0 1.0 4.0 parsed_2mcc 1
3 1 . . . . . 3.0 1.0 4.0 parsed_2mcc 1
4 1 . . . . . 3.0 1.0 4.0 parsed_2mcc 1
5 1 . . . . . 8.0 2.0 13.0 parsed_2mcc 1
6 1 . . . . . 8.0 2.0 13.0 parsed_2mcc 1
7 1 . . . . . 8.0 2.0 13.0 parsed_2mcc 1
8 1 . . . . . 8.0 2.0 13.0 parsed_2mcc 1
9 1 . . . . . 3.0 1.0 3.0 parsed_2mcc 1
10 1 . . . . . 3.0 1.0 3.0 parsed_2mcc 1
11 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
12 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
13 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
14 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
15 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
16 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
17 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
18 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
19 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
20 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
21 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
22 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
23 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
24 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 1
25 1 . . . . . 3.0 2.0 4.0 parsed_2mcc 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
;
NOE restraints between quadruplex and ligand
coding for the dna
vector identity (store1) (resid 231 and name CH3)
vector identity (store2) (resid 230 and name H5')
vector identity (store3) (resid 230 and name H5'')
vector identity (store4) (resid 234 and name H2')
vector identity (store5) (resid 234 and name H2'')
vector identity (store6) (resid 231 and name H1')
vector identity (store7) (resid 230 and name H1')
vector identity (store8) (resid 234 and name H1')
vector identity (store9) (resid 230 and name H1')
vector identity (store10) (resid 22 and name H2')
vector identity (store11) (resid 2 and name H3')
vector identity (store12) (resid 22 and name H2')
vector identity (store13) (resid 232 and name H1')
vector identity (store14) (resid 232 and name H2')
vector identity (store15) (resid 2 and name H1')
coding for the TAPPHZ
vector identity (store16) (resid 23 and name C65)
vector identity (store17) (resid 23 and name C66)
vector identity (store18) (resid 23 and name C67)
vector identity (store19) (resid 23 and name C68)
vector identity (store20) (resid 23 and name C69)
vector identity (store21) (resid 23 and name C71)
vector identity (store22) (resid 23 and name C72)
vector identity (store23) (resid 23 and name C73)
vector identity (store24) (resid 23 and name C74)
vector identity (store25) (resid 23 and name C75)
vector identity (store26) (resid 23 and name C70)
vector identity (store27) (resid 23 and name C76)
vector identity (store28) (resid 23 and name C97)
vector identity (store29) (resid 23 and name C98)
vector identity (store30) (resid 23 and name C99)
vector identity (store31) (resid 23 and name C100)
vector identity (store32) (resid 23 and name C101)
vector identity (store33) (resid 23 and name C102)
vector identity (store34) (resid 23 and name C103)
vector identity (store35) (resid 23 and name C104)
vector identity (store36) (resid 23 and name C105)
vector identity (store37) (resid 23 and name C106)
vector identity (store38) (resid 23 and name C107)
vector identity (store39) (resid 23 and name C108)
coding for the RU3 BIPY
vector identity (store40) (resid 23 and name C77)
vector identity (store41) (resid 23 and name C78)
vector identity (store42) (resid 23 and name C79)
vector identity (store43) (resid 23 and name C80)
vector identity (store44) (resid 23 and name C81)
vector identity (store45) (resid 23 and name C82)
vector identity (store46) (resid 23 and name C83)
vector identity (store47) (resid 23 and name C84)
vector identity (store48) (resid 23 and name C85)
vector identity (store49) (resid 23 and name C86)
vector identity (store50) (resid 23 and name C87)
vector identity (store51) (resid 23 and name C88)
vector identity (store52) (resid 23 and name C89)
vector identity (store53) (resid 23 and name C90)
vector identity (store54) (resid 23 and name C91)
vector identity (store55) (resid 23 and name C92)
vector identity (store56) (resid 23 and name C93)
vector identity (store57) (resid 23 and name C94)
vector identity (store58) (resid 23 and name C95)
vector identity (store59) (resid 23 and name C96)
coding for the RU4 BIPY
vector identity (store60) (resid 23 and name C109)
vector identity (store61) (resid 23 and name C110)
vector identity (store62) (resid 23 and name C111)
vector identity (store63) (resid 23 and name C112)
vector identity (store64) (resid 23 and name C113)
vector identity (store65) (resid 23 and name C114)
vector identity (store66) (resid 23 and name C115)
vector identity (store67) (resid 23 and name C116)
vector identity (store68) (resid 23 and name C117)
vector identity (store69) (resid 23 and name C118)
vector identity (store70) (resid 23 and name C119)
vector identity (store71) (resid 23 and name C120)
vector identity (store72) (resid 23 and name C121)
vector identity (store73) (resid 23 and name C122)
vector identity (store74) (resid 23 and name C123)
vector identity (store75) (resid 23 and name C124)
vector identity (store76) (resid 23 and name C125)
vector identity (store77) (resid 23 and name C126)
vector identity (store78) (resid 23 and name C127)
vector identity (store79) (resid 23 and name C128)
Test to try and get it throught the loop!
ASSI (resid 10 and name N2) (resid 23 and name C75) 1.0 0.0 0.0
ASSI (resid 23 and name N16) (resid 12 and name P) 1.0 0.0 0.0
ASSI (resid 23 and name C102) (resid 2 and name O6) 2.0 0.0 0.0
ASSI (resid 23 and name C108) (resid 14 and name H1) 2.0 0.0 0.0
following four pseudo-NOEs are very tight - col 1 relaxed by Mike from 1 to 3 A
so that the distance ranges are now 1-4 A not 1-2 A
;
1 1 105 54 parsed_2mcc 1
2
;
by contrast, the following were restrained as 8/0/5 ie between 8 and 13 A.
Seems odd not to allow them to get closer than 8 so changed to 8/6/5 (ie 2-13 A)
;
110 1 111 83 parsed_2mcc 1
3 "whereas these last 2 look OK" 116 1 116 30 parsed_2mcc 1
4
;
Now for the NOEs
T11 CH3 with any ligand proton
;
121 1 125 33 parsed_2mcc 1
5 "G10 H5' or with any ligand proton" 131 1 131 36 parsed_2mcc 1
6 "G10 H5'' with any ligand proton" 136 1 136 34 parsed_2mcc 1
7 "G14 H2' with any ligand proton" 141 1 141 33 parsed_2mcc 1
8 "G14 H2'' with any ligand proton" 146 1 146 34 parsed_2mcc 1
9 "T11 H1' with any ligand proton" 151 1 151 33 parsed_2mcc 1
10 "G10 H1' with any ligand proton" 156 1 156 33 parsed_2mcc 1
11 "G14 H1' with any ligand proton" 161 1 161 33 parsed_2mcc 1
12 "G10 H1' with any ligand proton" 166 1 166 33 parsed_2mcc 1
13 "G22 H2' with any ligand proton" 171 1 171 33 parsed_2mcc 1
14 "G2 H3' with any ligand proton" 176 1 176 32 parsed_2mcc 1
15 "G22 H2' with any ligand proton" 181 1 181 33 parsed_2mcc 1
16 "G12 H1' with any ligand proton" 186 1 186 33 parsed_2mcc 1
17 "G12 H2' with any ligand proton" 191 1 191 33 parsed_2mcc 1
18 "G2 H1' with any ligand proton" 196 1 196 32 parsed_2mcc 1
stop_
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1 "restraints dihedral reset" 202 1 202 25 parsed_2mcc 1
stop_
save_
save_CNS/XPLOR_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2mcc
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 3
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C69 . 23 . N15 . 23 . Ru3 . 23 . N21 parsed_2mcc 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C65 . 23 . N15 . 23 . Ru3 . 23 . N21 parsed_2mcc 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65.0 95.0 . . 23 . N15 . 23 . Ru3 . 23 . N21 . 23 . C87 parsed_2mcc 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115.0 -85.0 . . 23 . N15 . 23 . Ru3 . 23 . N21 . 23 . C91 parsed_2mcc 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C71 . 23 . N17 . 23 . Ru3 . 23 . N21 parsed_2mcc 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C75 . 23 . N17 . 23 . Ru3 . 23 . N21 parsed_2mcc 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 23 . N17 . 23 . Ru3 . 23 . N21 . 23 . C87 parsed_2mcc 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 23 . N17 . 23 . Ru3 . 23 . N21 . 23 . C91 parsed_2mcc 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C69 . 23 . N15 . 23 . Ru3 . 23 . N20 parsed_2mcc 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C65 . 23 . N15 . 23 . Ru3 . 23 . N20 parsed_2mcc 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 23 . N15 . 23 . Ru3 . 23 . N20 . 23 . C82 parsed_2mcc 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 23 . N15 . 23 . Ru3 . 23 . N20 . 23 . C86 parsed_2mcc 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65.0 95.0 . . 23 . C71 . 23 . N17 . 23 . Ru3 . 23 . N20 parsed_2mcc 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115.0 -85.0 . . 23 . C75 . 23 . N17 . 23 . Ru3 . 23 . N20 parsed_2mcc 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65.0 95.0 . . 23 . N17 . 23 . Ru3 . 23 . N20 . 23 . C82 parsed_2mcc 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115.0 -85.0 . . 23 . N17 . 23 . Ru3 . 23 . N20 . 23 . C86 parsed_2mcc 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65.0 95.0 . . 23 . N22 . 23 . Ru3 . 23 . N19 . 23 . C77 parsed_2mcc 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115.0 -85.0 . . 23 . N22 . 23 . Ru3 . 23 . N19 . 23 . C81 parsed_2mcc 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C92 . 23 . N22 . 23 . Ru3 . 23 . N19 parsed_2mcc 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C96 . 23 . N22 . 23 . Ru3 . 23 . N19 parsed_2mcc 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C103 . 23 . N24 . 23 . Ru4 . 23 . N28 parsed_2mcc 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C107 . 23 . N24 . 23 . Ru4 . 23 . N28 parsed_2mcc 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65.0 95.0 . . 23 . N24 . 23 . Ru4 . 23 . N28 . 23 . C124 parsed_2mcc 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115.0 -85.0 . . 23 . N24 . 23 . Ru4 . 23 . N28 . 23 . C128 parsed_2mcc 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C97 . 23 . N23 . 23 . Ru4 . 23 . N28 parsed_2mcc 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C101 . 23 . N23 . 23 . Ru4 . 23 . N28 parsed_2mcc 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 23 . N23 . 23 . Ru4 . 23 . N28 . 23 . C124 parsed_2mcc 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 23 . N23 . 23 . Ru4 . 23 . N28 . 23 . C128 parsed_2mcc 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -95.0 -65.0 . . 23 . C103 . 23 . N24 . 23 . Ru4 . 23 . N26 parsed_2mcc 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85.0 115.0 . . 23 . C107 . 23 . N24 . 23 . Ru4 . 23 . N26 parsed_2mcc 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -15.0 15.0 . . 23 . N24 . 23 . Ru4 . 23 . N26 . 23 . C114 parsed_2mcc 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165.0 195.0 . . 23 . N24 . 23 . Ru4 . 23 . N26 . 23 . C118 parsed_2mcc 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C97 . 23 . N23 . 23 . Ru4 . 23 . N26 parsed_2mcc 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C101 . 23 . N23 . 23 . Ru4 . 23 . N26 parsed_2mcc 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . N23 . 23 . Ru4 . 23 . N26 . 23 . C114 parsed_2mcc 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . N23 . 23 . Ru4 . 23 . N26 . 23 . C118 parsed_2mcc 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65.0 95.0 . . 23 . N25 . 23 . Ru4 . 23 . N27 . 23 . C119 parsed_2mcc 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -115.0 -85.0 . . 23 . N25 . 23 . Ru4 . 23 . N27 . 23 . C123 parsed_2mcc 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75.0 105.0 . . 23 . C109 . 23 . N25 . 23 . Ru4 . 23 . N27 parsed_2mcc 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -105.0 -75.0 . . 23 . C113 . 23 . N25 . 23 . Ru4 . 23 . N27 parsed_2mcc 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1 "start of ligand dihedrals" 2 77 2 103 parsed_2mcc 1
2 "end of left side, ring dihedrals" 32 77 32 111 parsed_2mcc 1
3 "left side, dipy rings" 34 74 34 97 parsed_2mcc 1
4 "now the same again for the right side" 42 74 42 113 parsed_2mcc 1
5 "end of right side, ring dihedrals" 72 76 72 111 parsed_2mcc 1
6 "right side, dipy rings" 74 75 74 99 parsed_2mcc 1
stop_
loop_
_TA_constraint_parse_err.ID
_TA_constraint_parse_err.Content
_TA_constraint_parse_err.Begin_line
_TA_constraint_parse_err.Begin_column
_TA_constraint_parse_err.End_line
_TA_constraint_parse_err.End_column
_TA_constraint_parse_err.Entry_ID
_TA_constraint_parse_err.Torsion_angle_constraint_list_ID
1
;
end
restraints plane
;
81 1 82 16 parsed_2mcc 1
stop_
save_
save_CNS/XPLOR_distance_constraints_5
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2mcc
_Distance_constraint_list.ID 2
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 5
_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_2mcc 2
2 1 . . . parsed_2mcc 2
3 1 . . . parsed_2mcc 2
4 1 . . . parsed_2mcc 2
5 1 . . . parsed_2mcc 2
6 1 . . . parsed_2mcc 2
7 1 . . . parsed_2mcc 2
8 1 . . . parsed_2mcc 2
9 1 . . . parsed_2mcc 2
10 1 . . . parsed_2mcc 2
11 1 . . . parsed_2mcc 2
12 1 . . . parsed_2mcc 2
13 1 . . . parsed_2mcc 2
14 1 . . . parsed_2mcc 2
15 1 . . . parsed_2mcc 2
16 1 . . . parsed_2mcc 2
17 1 . . . parsed_2mcc 2
18 1 . . . parsed_2mcc 2
19 1 . . . parsed_2mcc 2
20 1 . . . parsed_2mcc 2
21 1 . . . parsed_2mcc 2
22 1 . . . parsed_2mcc 2
23 1 . . . parsed_2mcc 2
24 1 . . . parsed_2mcc 2
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 . . . . . . . . . 22 . H21 parsed_2mcc 2
1 1 2 . . . . . . . . . 14 . N7 parsed_2mcc 2
2 1 1 . . . . . . . . . 22 . H1 parsed_2mcc 2
2 1 2 . . . . . . . . . 14 . O6 parsed_2mcc 2
3 1 1 . . . . . . . . . 14 . H21 parsed_2mcc 2
3 1 2 . . . . . . . . . 2 . N7 parsed_2mcc 2
4 1 1 . . . . . . . . . 14 . H1 parsed_2mcc 2
4 1 2 . . . . . . . . . 2 . O6 parsed_2mcc 2
5 1 1 . . . . . . . . . 2 . H21 parsed_2mcc 2
5 1 2 . . . . . . . . . 10 . N7 parsed_2mcc 2
6 1 1 . . . . . . . . . 2 . H1 parsed_2mcc 2
6 1 2 . . . . . . . . . 10 . O6 parsed_2mcc 2
7 1 1 . . . . . . . . . 10 . H21 parsed_2mcc 2
7 1 2 . . . . . . . . . 22 . N7 parsed_2mcc 2
8 1 1 . . . . . . . . . 10 . H1 parsed_2mcc 2
8 1 2 . . . . . . . . . 22 . O6 parsed_2mcc 2
9 1 1 . . . . . . . . . 15 . H21 parsed_2mcc 2
9 1 2 . . . . . . . . . 21 . N7 parsed_2mcc 2
10 1 1 . . . . . . . . . 15 . H1 parsed_2mcc 2
10 1 2 . . . . . . . . . 21 . O6 parsed_2mcc 2
11 1 1 . . . . . . . . . 21 . H21 parsed_2mcc 2
11 1 2 . . . . . . . . . 9 . N7 parsed_2mcc 2
12 1 1 . . . . . . . . . 21 . H1 parsed_2mcc 2
12 1 2 . . . . . . . . . 9 . O6 parsed_2mcc 2
13 1 1 . . . . . . . . . 9 . H21 parsed_2mcc 2
13 1 2 . . . . . . . . . 3 . N7 parsed_2mcc 2
14 1 1 . . . . . . . . . 9 . H1 parsed_2mcc 2
14 1 2 . . . . . . . . . 3 . O6 parsed_2mcc 2
15 1 1 . . . . . . . . . 3 . H21 parsed_2mcc 2
15 1 2 . . . . . . . . . 15 . N7 parsed_2mcc 2
16 1 1 . . . . . . . . . 3 . H1 parsed_2mcc 2
16 1 2 . . . . . . . . . 15 . O6 parsed_2mcc 2
17 1 1 . . . . . . . . . 20 . H21 parsed_2mcc 2
17 1 2 . . . . . . . . . 16 . N7 parsed_2mcc 2
18 1 1 . . . . . . . . . 20 . H1 parsed_2mcc 2
18 1 2 . . . . . . . . . 16 . O6 parsed_2mcc 2
19 1 1 . . . . . . . . . 16 . H21 parsed_2mcc 2
19 1 2 . . . . . . . . . 4 . N7 parsed_2mcc 2
20 1 1 . . . . . . . . . 16 . H1 parsed_2mcc 2
20 1 2 . . . . . . . . . 4 . O6 parsed_2mcc 2
21 1 1 . . . . . . . . . 4 . H21 parsed_2mcc 2
21 1 2 . . . . . . . . . 8 . N7 parsed_2mcc 2
22 1 1 . . . . . . . . . 4 . H1 parsed_2mcc 2
22 1 2 . . . . . . . . . 8 . O6 parsed_2mcc 2
23 1 1 . . . . . . . . . 8 . H21 parsed_2mcc 2
23 1 2 . . . . . . . . . 20 . N7 parsed_2mcc 2
24 1 1 . . . . . . . . . 8 . H1 parsed_2mcc 2
24 1 2 . . . . . . . . . 20 . O6 parsed_2mcc 2
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 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
2 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
3 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
4 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
5 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
6 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
7 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
8 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
9 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
10 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
11 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
12 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
13 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
14 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
15 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
16 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
17 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
18 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
19 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
20 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
21 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
22 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
23 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
24 1 . . . . . 1.9 1.8 2.0 parsed_2mcc 2
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
;
KEEPING H-BOND DISTANCES BETWEEN in the tetrads
FOR TETRAD 2 10 22 14
;
1 1 5 24 parsed_2mcc 2
2 "FOR TETRAD 3 9 21 15" 16 1 16 23 parsed_2mcc 2
3 "FOR TETRAD 4 8 20 16" 27 1 27 23 parsed_2mcc 2
stop_
save_
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