NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
562881 |
2m7x   |
19216 | cing | 2-parsed | STAR | entry | full | 42 |
data_2m7x_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2m7x
_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_2m7x 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2m7x
_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 2m7x "Master copy" parsed_2m7x
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2m7x
_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 2m7x.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2m7x 1
1 2m7x.mr . . XPLOR/CNS 2 "dihedral angle" "Not applicable" "Not applicable" 42 parsed_2m7x 1
1 2m7x.mr . . XPLOR/CNS 3 distance NOE simple 0 parsed_2m7x 1
1 2m7x.mr . . XPLOR/CNS 4 distance "hydrogen bond" simple 0 parsed_2m7x 1
1 2m7x.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2m7x 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_2m7x
_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 MEMBRANE PROTEIN 02-MAY-13 2M7X
*TITLE STRUCTURAL AND FUNCTIONAL ANALYSIS OF TRANSMEMBRANE SEGMENT IV OF THE
*TITLE 2 SALT TOLERANCE PROTEIN SOD2
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: NA(+)/H(+) ANTIPORTER;
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: SCHIZOSACCHAROMYCES POMBE;
*SOURCE 3 ORGANISM_COMMON: FISSION YEAST;
*SOURCE 4 ORGANISM_TAXID: 284812;
*SOURCE 5 STRAIN: 972 / ATCC 24843;
*SOURCE 6 GENE: SOD2, SPAC977.10;
*SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562;
*SOURCE 9 EXPRESSION_SYSTEM_STRAIN: XL1-BLUE;
*SOURCE 10 EXPRESSION_SYSTEM_VECTOR: PMAL-C2X;
*SOURCE 11 OTHER_DETAILS: MALTOSE BINDING PROTEIN FUSION
*KEYWDS SOD2, TRANSMEMBRANE, MEMBRANE PROTEIN
*EXPDTA SOLUTION NMR
*NUMMDL 25
*AUTHOR A.ULLAH, G.KEMP, B.LEE, C.ALVES, H.YOUNG, B.D.SYKES, L.FLIEGEL
*REVDAT 1 05-JUN-13 2M7X 0
;
save_
save_CNS/XPLOR_dihedral_2
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2m7x
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 2
_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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 122 . c . 123 . n . 123 . ca . 123 . c parsed_2m7x 1
2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 123 . n . 123 . ca . 123 . c . 124 . n parsed_2m7x 1
3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 127 . c . 128 . n . 128 . ca . 128 . c parsed_2m7x 1
4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 128 . n . 128 . ca . 128 . c . 129 . n parsed_2m7x 1
5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 128 . c . 129 . n . 129 . ca . 129 . c parsed_2m7x 1
6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 129 . c . 129 . ca . 129 . c . 130 . n parsed_2m7x 1
7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 129 . c . 130 . n . 130 . ca . 130 . c parsed_2m7x 1
8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 130 . n . 130 . ca . 130 . c . 131 . n parsed_2m7x 1
9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 130 . c . 131 . n . 131 . ca . 131 . c parsed_2m7x 1
10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 131 . n . 131 . ca . 131 . c . 132 . n parsed_2m7x 1
11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 131 . c . 132 . n . 132 . ca . 132 . c parsed_2m7x 1
12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 132 . n . 132 . ca . 132 . c . 133 . n parsed_2m7x 1
13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 132 . c . 133 . n . 133 . ca . 133 . c parsed_2m7x 1
14 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 133 . n . 133 . ca . 133 . c . 134 . n parsed_2m7x 1
15 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 133 . c . 134 . n . 134 . ca . 134 . c parsed_2m7x 1
16 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 134 . n . 134 . ca . 134 . c . 135 . n parsed_2m7x 1
17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 134 . c . 135 . n . 135 . ca . 135 . c parsed_2m7x 1
18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 135 . n . 135 . ca . 135 . c . 136 . n parsed_2m7x 1
19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 135 . c . 136 . n . 136 . ca . 136 . c parsed_2m7x 1
20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 136 . n . 136 . ca . 136 . c . 137 . n parsed_2m7x 1
21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 136 . c . 137 . n . 137 . ca . 137 . c parsed_2m7x 1
22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 137 . n . 137 . ca . 137 . c . 138 . n parsed_2m7x 1
23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 137 . c . 138 . n . 138 . ca . 138 . c parsed_2m7x 1
24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 138 . n . 138 . ca . 138 . c . 139 . n parsed_2m7x 1
25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 138 . c . 139 . n . 139 . ca . 139 . c parsed_2m7x 1
26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 139 . n . 139 . ca . 139 . c . 140 . n parsed_2m7x 1
27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 139 . c . 140 . n . 140 . ca . 140 . c parsed_2m7x 1
28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 140 . n . 140 . ca . 140 . c . 141 . n parsed_2m7x 1
29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 140 . c . 141 . n . 141 . ca . 141 . c parsed_2m7x 1
30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 141 . n . 141 . ca . 141 . c . 142 . n parsed_2m7x 1
31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 141 . c . 142 . n . 142 . ca . 142 . c parsed_2m7x 1
32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 142 . n . 142 . ca . 142 . c . 143 . n parsed_2m7x 1
33 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 147 . c . 148 . n . 148 . ca . 148 . c parsed_2m7x 1
34 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 148 . n . 148 . ca . 148 . c . 149 . n parsed_2m7x 1
35 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 148 . c . 149 . n . 149 . ca . 149 . c parsed_2m7x 1
36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 149 . n . 149 . ca . 149 . c . 150 . n parsed_2m7x 1
37 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 149 . c . 150 . n . 150 . ca . 150 . c parsed_2m7x 1
38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 150 . n . 150 . ca . 150 . c . 151 . n parsed_2m7x 1
39 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 150 . c . 151 . n . 151 . ca . 151 . c parsed_2m7x 1
40 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 151 . n . 151 . ca . 151 . c . 152 . n parsed_2m7x 1
41 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -85.0 -35.0 . . 151 . c . 152 . n . 152 . ca . 152 . c parsed_2m7x 1
42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . -70.0 -20.0 . . 152 . n . 152 . ca . 152 . c . 153 . n parsed_2m7x 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
;
Dihedral angle restraints based on csi data
!
! Phi restraints: minimum deviation = 30 degrees
! 121
assign (resid 120 and name c ) (resid 121 and name n )
(resid 121 and name ca) (resid 121 and name c ) 1.0 -60.0 25.0 2
! 122
assign (resid 121 and name c ) (resid 122 and name n )
(resid 122 and name ca) (resid 122 and name c ) 1.0 -60.0 25.0 2
! 123
;
1 1 12 20 parsed_2m7x 1
2 "! 123" 15 1 15 20 parsed_2m7x 1
3
;
! 124
assign (resid 123 and name c ) (resid 124 and name n )
(resid 124 and name ca) (resid 124 and name c ) 1.0 -60.0 25.0 2
! 125
assign (resid 124 and name c ) (resid 125 and name n )
(resid 125 and name ca) (resid 125 and name c ) 1.0 -60.0 25.0 2
! 126
assign (resid 125 and name c ) (resid 126 and name n )
(resid 126 and name ca) (resid 126 and name c ) 1.0 -60.0 25.0 2
! 127
assign (resid 126 and name c ) (resid 127 and name n )
(resid 127 and name ca) (resid 127 and name c ) 1.0 -60.0 25.0 2
! 128
;
18 1 30 20 parsed_2m7x 1
4 "! 128" 33 1 33 20 parsed_2m7x 1
5 "! 129" 36 1 36 20 parsed_2m7x 1
6 "! 129" 39 1 39 20 parsed_2m7x 1
7 "! 130" 42 1 42 20 parsed_2m7x 1
8 "! 130" 45 1 45 20 parsed_2m7x 1
9 "! 131" 48 1 48 20 parsed_2m7x 1
10 "! 131" 51 1 51 20 parsed_2m7x 1
11 "! 132" 54 1 54 20 parsed_2m7x 1
12 "! 132" 57 1 57 20 parsed_2m7x 1
13 "! 133" 60 1 60 20 parsed_2m7x 1
14 "! 133" 63 1 63 20 parsed_2m7x 1
15 "! 134" 66 1 66 20 parsed_2m7x 1
16 "! 134" 69 1 69 20 parsed_2m7x 1
17 "! 135" 72 1 72 20 parsed_2m7x 1
18 "! 135" 75 1 75 20 parsed_2m7x 1
19 "! 136" 78 1 78 20 parsed_2m7x 1
20 "! 136" 81 1 81 20 parsed_2m7x 1
21 "! 137" 84 1 84 20 parsed_2m7x 1
22 "! 137" 87 1 87 20 parsed_2m7x 1
23 "! 138" 90 1 90 20 parsed_2m7x 1
24 "! 138" 93 1 93 20 parsed_2m7x 1
25 "! 139" 96 1 96 20 parsed_2m7x 1
26 "! 139" 99 1 99 20 parsed_2m7x 1
27 "! 140" 102 1 102 20 parsed_2m7x 1
28 "! 140" 105 1 105 20 parsed_2m7x 1
29 "! 141" 108 1 108 20 parsed_2m7x 1
30 "! 141" 111 1 111 20 parsed_2m7x 1
31 "! 142" 114 1 114 20 parsed_2m7x 1
32 "! 142" 117 1 117 20 parsed_2m7x 1
33
;
! 143
assign (resid 142 and name c ) (resid 143 and name n )
(resid 143 and name ca) (resid 143 and name c ) 1.0 -60.0 25.0 2
! 144
assign (resid 143 and name c ) (resid 144 and name n )
(resid 144 and name ca) (resid 144 and name c ) 1.0 -60.0 25.0 2
! 145
assign (resid 144 and name c ) (resid 145 and name n )
(resid 145 and name ca) (resid 145 and name c ) 1.0 -60.0 25.0 2
! 146
assign (resid 145 and name c ) (resid 146 and name n )
(resid 146 and name ca) (resid 146 and name c ) 1.0 -60.0 25.0 2
! 147
assign (resid 146 and name c ) (resid 147 and name n )
(resid 147 and name ca) (resid 147 and name c ) 1.0 -60.0 25.0 2
! 148
;
120 1 135 20 parsed_2m7x 1
34 "! 148" 138 1 138 20 parsed_2m7x 1
35 "! 149" 141 1 141 20 parsed_2m7x 1
36 "! 149" 144 1 144 20 parsed_2m7x 1
37 "! 150" 147 1 147 20 parsed_2m7x 1
38 "! 150" 150 1 150 20 parsed_2m7x 1
39 "! 151" 153 1 153 20 parsed_2m7x 1
40 "! 151" 156 1 156 20 parsed_2m7x 1
41 "! 152" 159 1 159 20 parsed_2m7x 1
42 "! 152" 162 1 162 20 parsed_2m7x 1
43
;
! 153
assign (resid 152 and name c ) (resid 153 and name n )
(resid 153 and name ca) (resid 153 and name c ) 1.0 -60.0 25.0 2
! 154
assign (resid 153 and name c ) (resid 154 and name n )
(resid 154 and name ca) (resid 154 and name c ) 1.0 -60.0 25.0 2
! 154
assign (resid 153 and name c ) (resid 154 and name n )
(resid 154 and name ca) (resid 154 and name c ) 1.0 -60.0 25.0 2
! 155
assign (resid 154 and name c ) (resid 155 and name n )
(resid 155 and name ca) (resid 155 and name c ) 1.0 -60.0 25.0 2
! 156
assign (resid 155 and name c ) (resid 156 and name n )
(resid 156 and name ca) (resid 156 and name c ) 1.0 -60.0 25.0 2
! 157
assign (resid 156 and name c ) (resid 157 and name n )
(resid 157 and name ca) (resid 157 and name c ) 1.0 -60.0 25.0 2
;
165 1 182 66 parsed_2m7x 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2m7x
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 3
_Distance_constraint_list.Details "Generated by Wattos"
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
;
echo=false
wrnlev=0
;
1 1 2 16 parsed_2m7x 1
2
;
CaH(i)-NH(j) long range
assign (resid 2 and name HA )(resid 18 and name HN ) 4.0 2.2 1.0
assign (resid 4 and name HA )(resid 18 and name HN ) 4.0 2.2 1.0
assign (resid 5 and name HA )(resid 52 and name HN ) 3.0 1.2 0.5
assign (resid 6 and name HA )(resid 16 and name HN ) 4.0 2.2 1.0
assign (resid 8 and name HA )(resid 14 and name HN ) 4.0 2.2 1.0
assign (resid 13 and name HA )(resid 7 and name HN ) 4.0 2.2 1.0
assign (resid 13 and name HA )(resid 9 and name HN ) 3.0 1.2 0.5
assign (resid 15 and name HA )(resid 7 and name HN ) 2.5 0.7 0.4
assign (resid 17 and name HA )(resid 5 and name HN ) 3.0 1.2 0.5
assign (resid 43 and name HA )(resid 55 and name HN ) 4.0 2.2 1.0
assign (resid 52 and name HA )(resid 46 and name HN ) 3.0 1.2 0.5
assign (resid 53 and name HA )(resid 6 and name HN ) 2.5 0.7 0.4
assign (resid 54 and name HA )(resid 44 and name HN ) 3.0 1.2 0.5
assign (resid 56 and name HA )(resid 42 and name HN ) 4.0 2.2 1.0
Long range NH(i)-NH(j)
assign (resid 3 and name HN )(resid 18 and name HN ) 3.0 1.2 0.5
assign (resid 6 and name HN )(resid 54 and name HN ) 4.0 2.2 1.0
assign (resid 7 and name HN )(resid 14 and name HN ) 3.0 1.2 0.5
assign (resid 8 and name HN )(resid 54 and name HN ) 4.0 2.2 1.0
assign (resid 16 and name HN )(resid 5 and name HN ) 3.0 1.2 0.5
assign (resid 42 and name HN )(resid 55 and name HN ) 4.0 2.2 1.0
assign (resid 44 and name HN )(resid 53 and name HN ) 3.0 1.2 0.5
assign (resid 52 and name HN )(resid 4 and name HN ) 3.0 1.2 0.5
assign (resid 52 and name HN )(resid 6 and name HN ) 4.0 2.2 1.0
long range CaH(i)-CaH(j)
assign (resid 4 and name HA )(resid 17 and name HA ) 2.5 0.7 0.2
assign (resid 15 and name HA )(resid 6 and name HA ) 2.5 0.7 0.2
assign (resid 19 and name HA )(resid 2 and name HA ) 2.5 0.7 0.2
assign (resid 43 and name HA )(resid 54 and name HA ) 2.5 0.7 0.2
assign (resid 51 and name HA )(resid 5 and name HA ) 4.0 2.2 2.0
assign (resid 52 and name HA )(resid 45 and name HA ) 2.5 0.7 0.2
assign (resid 53 and name HA )(resid 5 and name HA ) 4.0 2.2 2.0
assign (resid 53 and name HA )(resid 7 and name HA ) 4.0 2.2 1.0
assign (resid 56 and name HA )(resid 41 and name HA# ) 2.5 1.7 0.2 !#
long range CaH(i)-CbH(j)
assign (resid 2 and name HA )(resid 19 and name HB# ) 4.0 2.2 1.0 !#
assign (resid 3 and name HA )(resid 50 and name HB# ) 4.0 2.2 1.0
assign (resid 4 and name HA )(resid 17 and name HB ) 4.0 2.2 1.0
assign (resid 5 and name HA )(resid 52 and name HB# ) 3.0 1.2 0.3
assign (resid 17 and name HA )(resid 2 and name HB ) 4.0 2.2 3.0
assign (resid 17 and name HA )(resid 4 and name HB# ) 4.0 2.2 2.0
assign (resid 26 and name HA )(resid 20 and name HB# ) 3.0 1.2 0.3 !#
assign (resid 40 and name HA )(resid 34 and name HB# ) 4.0 2.2 1.0 !#
assign (resid 55 and name HA )(resid 8 and name HB# ) 2.5 0.7 0.2
assign (resid 54 and name HA )(resid 43 and name HB# ) 4.0 2.2 1.0
assign (resid 43 and name HA )(resid 54 and name HB ) 4.0 2.2 1.0
assign (resid 52 and name HA )(resid 3 and name HB# ) 4.0 2.2 2.0
Cbh(i)-CbH(j)
!assign (resid 3 and name HB# )(resid 46 and name HB# ) 4.0 2.2 3.0
assign (resid 26 and name HB# )(resid 3 and name HB# ) 3.0 1.2 0.3
assign (resid 26 and name HB# )(resid 20 and name HB# ) 2.5 0.7 0.2 ! !#
assign (resid 34 and name HB# )(resid 54 and name HB ) 4.0 2.2 1.0 !
assign (resid 54 and name HB )(resid 8 and name HN ) 4.0 2.2 2.0
assign (resid 55 and name HB )(resid 42 and name HB# ) 3.0 1.2 0.3
long range Thr CbH(i)-NH(j)
assign (resid 17 and name HB )(resid 3 and name HN ) 4.0 2.2 1.0
assign (resid 51 and name HB )(resid 46 and name HN ) 4.0 2.2 1.0
assign (resid 53 and name HB )(resid 44 and name HN ) 4.0 2.2 1.0
assign (resid 55 and name HB )(resid 42 and name HN ) 4.0 2.2 1.0
long range CbH(i)-NH(j)
assign (resid 3 and name HB# )(resid 18 and name HN ) 4.0 2.2 2.0
assign (resid 5 and name HB# )(resid 16 and name HN ) 3.0 1.2 0.5
assign (resid 5 and name HB# )(resid 15 and name HN ) 4.0 2.2 3.0
assign (resid 15 and name HB# )(resid 7 and name HN ) 4.0 3.2 2.0 !
!assign (resid 39 and name HB )(resid 56 and name HN ) 4.0 2.2 3.0
assign (resid 54 and name HB )(resid 8 and name HN ) 4.0 2.2 2.0
assign (resid 56 and name HB# )(resid 10 and name HN ) 2.5 0.7 0.4
other long range
assign (resid 5 and name HD2# )(resid 16 and name HG2# ) 3.0 1.2 1.3 ! !#
assign (resid 5 and name HD2# )(resid 30 and name HA ) 3.0 1.2 0.8 !
assign (resid 5 and name HD1# )(resid 30 and name HB# ) 4.0 2.2 1.5 !
assign (resid 5 and name HD2# )(resid 30 and name HB# ) 4.0 2.2 1.5 !
assign (resid 5 and name HD2# )(resid 30 and name HB# ) 3.0 2.2 0.8 !
assign (resid 5 and name HD1# )(resid 30 and name HB# ) 4.0 2.2 1.5 !
assign (resid 5 and name HD2# )(resid 33 and name HB# ) 4.0 2.2 1.5 ! !#
assign (resid 5 and name HD2# )(resid 34 and name HA ) 4.0 2.2 1.5 !
assign (resid 5 and name HD2# )(resid 34 and name HN ) 4.0 2.2 1.5 !
assign (resid 5 and name HD2# )(resid 34 and name HB# ) 3.0 1.2 0.8 ! !#
assign (resid 5 and name HD1# )(resid 34 and name HB# ) 4.0 2.2 2.5 ! !#
assign (resid 5 and name HD1# )(resid 52 and name HN ) 4.0 2.2 1.5 !
assign (resid 5 and name HD1# )(resid 54 and name HN ) 2.5 0.7 0.7 !
assign (resid 5 and name HD1# )(resid 15 and name HA ) 4.0 2.2 1.5 !
assign (resid 5 and name HD1# )(resid 53 and name HA ) 3.0 1.2 0.8 !
assign (resid 5 and name HD1# )(resid 54 and name HG1# ) 4.0 2.2 2.0 ! !#
assign (resid 5 and name HD1# )(resid 54 and name HG2# ) 4.0 2.2 2.0 ! !#
assign (resid 5 and name HD1# )(resid 54 and name HB ) 4.0 2.2 1.5 !
assign (resid 5 and name HG )(resid 15 and name HA ) 4.0 2.2 1.0
assign (resid 6 and name HG2# )(resid 14 and name HN ) 4.0 2.2 1.5 !
assign (resid 6 and name HD1# )(resid 15 and name HB# ) 4.0 2.2 1.5
assign (resid 7 and name HD1# )(resid 15 and name HA ) 3.0 1.2 0.8 !
assign (resid 7 and name HD1# )(resid 16 and name HG2# ) 3.0 1.2 1.3 ! !#
assign (resid 7 and name HD# )(resid 34 and name HN ) 4.0 2.2 1.5 !
assign (resid 7 and name HD1# )(resid 34 and name HA ) 4.0 2.2 1.5 !
assign (resid 7 and name HD2# )(resid 34 and name HA ) 4.0 2.2 1.5 !
assign (resid 7 and name HD* )(resid 15 and name HG# ) 4.0 2.2 2.0 ! !#
assign (resid 7 and name HD2# )(resid 34 and name HB# ) 3.0 1.2 0.8 ! !#
assign (resid 7 and name HD2# )(resid 54 and name HB ) 4.0 2.2 1.5 !
assign (resid 7 and name HD2# )(resid 39 and name HB ) 4.0 2.2 1.5 !
assign (resid 12 and name HD2# )(resid 37 and name HB# ) 2.5 0.7 0.7 !
assign (resid 12 and name HD1# )(resid 37 and name HB# ) 4.0 2.2 1.5 !
assign (resid 56 and name HG# )(resid 10 and name HN ) 4.0 2.2 1.0 !
long range Val CbH(i)-NH(j)
assign (resid 39 and name HG1# )(resid 9 and name HN ) 4.0 1.2 1.5
assign (resid 39 and name HG2# )(resid 9 and name HN ) 4.0 2.2 2.5 !
assign (resid 39 and name HG1# )(resid 8 and name HN ) 4.0 2.2 2.5 !
assign (resid 39 and name HG1# )(resid 10 and name HN ) 4.0 2.2 2.5 !
assign (resid 39 and name HG2# )(resid 10 and name HN ) 4.0 2.2 1.5 !
assign (resid 39 and name HG2# )(resid 12 and name HN ) 4.0 2.2 1.5 !
assign (resid 39 and name HG1# )(resid 12 and name HN ) 4.0 2.2 2.5 !
assign (resid 39 and name HG1# )(resid 54 and name HA ) 4.0 2.2 1.5 !
assign (resid 39 and name HG1# )(resid 56 and name HA ) 4.0 2.2 1.5 !
assign (resid 39 and name HG1# )(resid 56 and name HN ) 4.0 2.2 1.5 !
assign (resid 39 and name HG1# )(resid 56 and name HG# ) 3.0 1.2 1.0 ! !#
assign (resid 39 and name HG1# )(resid 56 and name HB# ) 4.0 2.2 2.5 ! !#
long range Val hg
assign (resid 39 and name HG1# )(resid 54 and name HG1# ) 2.5 0.7 1.2 ! !#
assign (resid 39 and name HG1# )(resid 54 and name HG2# ) 2.5 0.7 1.2 ! !#
assign (resid 39 and name HG1# )(resid 54 and name HB ) 4.0 2.2 1.5 !
assign (resid 39 and name HG1# )(resid 34 and name HB# ) 4.0 2.2 1.5 ! !#
assign (resid 39 and name HG2# )(resid 34 and name HB# ) 4.0 2.2 2.5 ! !#
assign (resid 39 and name HG1# )(resid 7 and name HA ) 4.0 2.2 1.5 !
assign (resid 54 and name HG1# )(resid 5 and name HB# ) 4.0 2.2 1.5 !
assign (resid 54 and name HG1# )(resid 7 and name HD2# ) 2.5 2.2 1.2 ! !#
assign (resid 54 and name HG2# )(resid 7 and name HD2# ) 4.0 2.2 3.0 ! !#
assign (resid 54 and name HG1# )(resid 7 and name HG ) 3.0 1.2 0.8 !
assign (resid 54 and name HG2# )(resid 7 and name HB# ) 4.0 2.2 2.5 !
assign (resid 54 and name HG1# )(resid 8 and name HN ) 2.5 0.7 0.7 !
assign (resid 54 and name HG1# )(resid 34 and name HB# ) 3.0 1.2 0.8 ! !#
assign (resid 54 and name HG2# )(resid 34 and name HB# ) 4.0 2.2 2.5 ! !#
assign (resid 54 and name HG1# )(resid 39 and name HB ) 4.0 2.2 1.5 !
assign (resid 54 and name HG2# )(resid 40 and name HA ) 4.0 2.2 1.5 !
assign (resid 54 and name HG2# )(resid 41 and name HN ) 3.0 1.2 0.8 !
assign (resid 54 and name HG1# )(resid 41 and name HN ) 4.0 2.2 1.5 !
assign (resid 54 and name HG2# )(resid 41 and name HA# ) 4.0 2.2 1.5 ! !#
assign (resid 54 and name HG2# )(resid 42 and name HN ) 4.0 2.2 1.5 !
assign (resid 54 and name HG2# )(resid 43 and name HA ) 3.0 1.2 0.9 !
long range Thr hg2#
assign (resid 2 and name HG2# )(resid 18 and name HN ) 2.5 1.2 0.9 !
assign (resid 2 and name HG2# )(resid 17 and name HA ) 4.0 2.2 2.5 !
assign (resid 2 and name HG2# )(resid 19 and name HG# ) 4.0 2.2 1.5 ! !#
assign (resid 16 and name HG2# )(resid 5 and name HN ) 3.0 1.2 0.9 !
assign (resid 16 and name HG2# )(resid 5 and name HB# ) 3.0 1.2 0.8 !
assign (resid 16 and name HG2# )(resid 33 and name HB# ) 4.0 2.2 2.5 ! !#
assign (resid 17 and name HG2# )(resid 4 and name HA ) 3.0 1.2 0.8 !
assign (resid 17 and name HG2# )(resid 4 and name HN ) 4.0 2.2 2.5 !
assign (resid 18 and name HG2# )(resid 3 and name HN ) 3.0 1.2 0.9 !
assign (resid 18 and name HG2# )(resid 3 and name HB# ) 4.0 2.2 1.5 !
assign (resid 18 and name HG2# )(resid 26 and name HA ) 3.0 1.2 0.8 !
assign (resid 18 and name HG2# )(resid 29 and name HG1# ) 3.0 1.2 1.3 ! !#
assign (resid 18 and name HG2# )(resid 29 and name HG2# ) 4.0 2.2 2.0 ! !#
assign (resid 18 and name HG2# )(resid 29 and name HB ) 3.0 1.2 0.8 !
assign (resid 25 and name HB )(resid 28 and name HD# ) 4.0 2.2 2.0 !#
assign (resid 25 and name HB )(resid 28 and name HE# ) 4.0 2.2 2.0 !#
assign (resid 51 and name HG2# )(resid 4 and name HB# ) 3.0 1.2 0.8 !
assign (resid 51 and name HG2# )(resid 5 and name HA ) 4.0 2.2 1.5 !
assign (resid 51 and name HG2# )(resid 6 and name HG1# ) 4.0 2.2 2.0 ! !#
assign (resid 53 and name HG2# )(resid 6 and name HB ) 3.0 1.2 0.8 !
assign (resid 53 and name HG2# )(resid 7 and name HN ) 4.0 2.2 1.5 !
assign (resid 53 and name HG2# )(resid 8 and name HB# ) 4.0 2.2 1.5 !
assign (resid 55 and name HG2# )(resid 8 and name HN ) 4.0 2.2 1.5
Long range aromatics
Tyr-3
assign (resid 3 and name HD# )(resid 20 and name HB# ) 3.0 1.2 0.8 !#
assign (resid 3 and name HE# )(resid 20 and name HB# ) 3.0 1.2 0.8 !#
assign (resid 3 and name HE# )(resid 23 and name HB# ) 4.0 2.2 2.5 !#
assign (resid 3 and name HD# )(resid 26 and name HB# ) 3.0 1.2 0.8 !#
assign (resid 3 and name HD# )(resid 45 and name HE# ) 3.0 1.2 0.3
assign (resid 3 and name HD# )(resid 50 and name HA ) 3.0 1.2 0.3
assign (resid 3 and name HD# )(resid 50 and name HB# ) 2.5 0.7 0.2
Phe-30
assign (resid 30 and name HZ )(resid 3 and name HB# ) 4.0 2.2 1.0
assign (resid 30 and name HE# )(resid 3 and name HB# ) 4.0 2.2 1.0
assign (resid 30 and name HZ )(resid 4 and name HA ) 4.0 2.2 1.0
assign (resid 30 and name HE# )(resid 4 and name HA ) 4.0 2.2 1.0
assign (resid 30 and name HD# )(resid 5 and name HB# ) 3.0 1.2 0.3
assign (resid 30 and name HE# )(resid 5 and name HB# ) 3.0 1.2 0.3
assign (resid 30 and name HZ )(resid 5 and name HB# ) 4.0 2.2 1.0
assign (resid 30 and name HZ )(resid 5 and name HN ) 4.0 2.2 1.0
assign (resid 30 and name HE# )(resid 5 and name HN ) 4.0 2.2 1.0
assign (resid 30 and name HE# )(resid 16 and name HG2# ) 3.0 1.2 0.8 !#
assign (resid 30 and name HZ )(resid 16 and name HG2# ) 4.0 2.2 2.5 !#
assign (resid 30 and name HE# )(resid 16 and name HB ) 4.0 2.2 2.0
assign (resid 30 and name HZ )(resid 17 and name HA ) 3.0 1.2 0.3
assign (resid 30 and name HE# )(resid 17 and name HA ) 4.0 2.2 1.0
assign (resid 30 and name HZ )(resid 17 and name HB ) 4.0 2.2 2.0
assign (resid 30 and name HE# )(resid 18 and name HN ) 4.0 2.2 1.0
assign (resid 30 and name HZ )(resid 18 and name HB ) 4.0 2.2 1.0
assign (resid 30 and name HE# )(resid 18 and name HB ) 3.0 1.2 0.3
assign (resid 30 and name HZ )(resid 18 and name HG2# ) 3.0 1.2 0.8 !#
Tyr-33
assign (resid 33 and name HD# )(resid 16 and name HG2# ) 4.0 2.2 1.5 !#
assign (resid 33 and name HD# )(resid 5 and name HD2# ) 3.0 1.2 0.8 !#
assign (resid 33 and name HD# )(resid 7 and name HD1# ) 3.0 1.2 0.8 !#
assign (resid 33 and name HE# )(resid 7 and name HD1# ) 3.0 1.2 0.8 !#
assign (resid 33 and name HD# )(resid 7 and name HD2# ) 3.0 1.2 0.8 !#
assign (resid 33 and name HE# )(resid 7 and name HD2# ) 3.0 1.2 0.8 !#
Trp-43
assign (resid 43 and name HH2 )(resid 5 and name HD1# ) 3.0 1.2 0.8 !#
assign (resid 43 and name HZ3 )(resid 5 and name HD1# ) 3.0 1.2 0.8 !#
assign (resid 43 and name HH2 )(resid 5 and name HD1# ) 3.0 1.2 0.8 !#
assign (resid 43 and name HZ3 )(resid 5 and name HD1# ) 3.0 1.2 0.8 !#
assign (resid 43 and name HZ3 )(resid 5 and name HB# ) 4.0 2.2 1.0
assign (resid 43 and name HE3 )(resid 5 and name HD1# ) 4.0 2.2 1.5 !#
assign (resid 43 and name HZ2 )(resid 5 and name HD1# ) 4.0 2.2 1.5 !#
assign (resid 43 and name HH2 )(resid 30 and name HN ) 4.0 2.2 2.0
assign (resid 43 and name HH2 )(resid 31 and name HN ) 4.0 2.2 1.0
assign (resid 43 and name HH2 )(resid 31 and name HA ) 3.0 1.2 0.3
assign (resid 43 and name HZ2 )(resid 31 and name HA ) 3.0 1.2 0.3
assign (resid 43 and name HH2 )(resid 31 and name HA ) 3.0 1.2 0.3
assign (resid 43 and name HE3 )(resid 31 and name HB# ) 4.0 2.2 2.0
assign (resid 43 and name HH2 )(resid 31 and name HB# ) 4.0 2.2 2.0
assign (resid 43 and name HZ2 )(resid 31 and name HB# ) 4.0 2.2 2.0
assign (resid 43 and name HE1 )(resid 31 and name HA ) 4.0 2.2 2.0
assign (resid 43 and name HE1 )(resid 31 and name HB# ) 4.0 2.2 2.0
assign (resid 43 and name HE1 )(resid 31 and name HG# ) 4.0 2.2 2.0 !#
assign (resid 43 and name HH2 )(resid 34 and name HB# ) 2.5 0.7 0.2 !#
assign (resid 43 and name HZ2 )(resid 34 and name HB# ) 3.0 1.2 0.3 !#
assign (resid 43 and name HZ3 )(resid 34 and name HB# ) 4.0 2.2 1.0 !#
assign (resid 43 and name HE1 )(resid 40 and name HA ) 4.0 2.2 1.0
assign (resid 43 and name HZ3 )(resid 52 and name HD# ) 4.0 2.2 1.0
assign (resid 43 and name HE3 )(resid 52 and name HD# ) 3.0 1.2 0.3
assign (resid 43 and name HE3 )(resid 52 and name HE# ) 4.0 2.2 1.0
assign (resid 43 and name HE3 )(resid 52 and name HA ) 4.0 2.2 2.0
assign (resid 43 and name HE3 )(resid 52 and name HB# ) 4.0 2.2 1.0
assign (resid 43 and name HE3 )(resid 53 and name HN ) 4.0 2.2 1.0
assign (resid 43 and name HZ2 )(resid 54 and name HB ) 4.0 2.2 1.0
assign (resid 43 and name HE3 )(resid 54 and name HB ) 4.0 2.2 1.0
assign (resid 43 and name HE3 )(resid 54 and name HA ) 4.0 2.2 1.0
assign (resid 43 and name HE1 )(resid 54 and name HG1# ) 4.0 2.2 1.5 !#
assign (resid 43 and name HE1 )(resid 54 and name HG2# ) 3.0 1.2 0.8 !#
assign (resid 43 and name HZ2 )(resid 54 and name HG2# ) 3.0 1.2 0.8 !#
assign (resid 43 and name HZ2 )(resid 54 and name HG1# ) 4.0 2.2 1.5 !#
assign (resid 43 and name HE3 )(resid 54 and name HG2# ) 3.0 1.2 0.8 !#
assign (resid 43 and name HE3 )(resid 54 and name HG1# ) 4.0 2.2 1.5 !#
assign (resid 43 and name HH2 )(resid 54 and name HG2# ) 4.0 2.2 1.5 !#
assign (resid 43 and name HH2 )(resid 54 and name HG1# ) 4.0 2.2 1.5 !#
assign (resid 43 and name HZ3 )(resid 54 and name HG2# ) 4.0 2.2 1.5 !#
assign (resid 43 and name HZ3 )(resid 54 and name HG1# ) 4.0 2.2 1.5 !#
assign (resid 43 and name HE3 )(resid 54 and name HG2# ) 3.0 2.2 0.8 !#
Phe-45
assign (resid 45 and name HE# )(resid 23 and name HB# ) 4.0 2.2 1.5 !#
assign (resid 45 and name HE# )(resid 26 and name HN ) 4.0 2.2 3.0
assign (resid 45 and name HE# )(resid 51 and name HN ) 4.0 2.2 1.0
assign (resid 45 and name HE# )(resid 52 and name HD# ) 4.0 2.2 1.0
assign (resid 45 and name HE# )(resid 52 and name HE# ) 3.0 1.2 0.3
assign (resid 45 and name HE# )(resid 52 and name HZ ) 4.0 2.2 1.0
assign (resid 45 and name HD# )(resid 52 and name HD# ) 4.0 2.2 1.0
assign (resid 45 and name HD# )(resid 52 and name HE# ) 3.0 1.2 0.3
assign (resid 45 and name HD# )(resid 52 and name HA ) 3.0 1.2 0.3 !
Phe-52
assign (resid 52 and name HD# )(resid 5 and name HB# ) 4.0 2.2 2.0
assign (resid 52 and name HD# )(resid 5 and name HD1# ) 4.0 2.2 1.5 !#
assign (resid 52 and name HE# )(resid 23 and name HB# ) 4.0 2.2 1.5 !#
assign (resid 52 and name HZ )(resid 23 and name HB# ) 3.0 1.2 0.8 !#
assign (resid 52 and name HZ )(resid 23 and name HA ) 4.0 2.2 1.0
assign (resid 52 and name HD# )(resid 26 and name HB# ) 4.0 2.2 1.5 !#
assign (resid 52 and name HE# )(resid 26 and name HB# ) 3.0 1.2 0.8 !#
assign (resid 52 and name HZ )(resid 26 and name HB# ) 4.0 3.7 2.5 !#
assign (resid 52 and name HE# )(resid 27 and name HN ) 4.0 2.2 1.0
assign (resid 52 and name HZ )(resid 27 and name HN ) 3.0 1.2 0.5
assign (resid 52 and name HE# )(resid 27 and name HG# ) 3.0 1.2 0.3 !#
assign (resid 52 and name HZ )(resid 27 and name HG# ) 3.0 1.2 0.3 !#
assign (resid 52 and name HZ )(resid 27 and name HA ) 4.0 2.2 2.0
assign (resid 52 and name HD# )(resid 30 and name HB# ) 4.0 2.2 1.0
assign (resid 52 and name HD# )(resid 30 and name HZ ) 4.0 2.2 2.0
assign (resid 52 and name HD# )(resid 44 and name HN ) 4.0 2.2 1.0
assign (resid 52 and name HD# )(resid 45 and name HB# ) 4.0 2.2 1.0
assign (resid 52 and name HE# )(resid 45 and name HB# ) 3.0 1.2 0.3
assign (resid 52 and name HD# )(resid 45 and name HA ) 4.0 2.2 1.0
Ile
assign (resid 6 and name HD# )(resid 53 and name HA ) 4.0 2.2 1.5 !
assign (resid 6 and name HB )(resid 53 and name HA ) 3.0 1.2 0.3
Noes involving side chain amides
assign (resid 8 and name HD2# )(resid 55 and name HG2# ) 3.0 1.2 1.0 ! !#
assign (resid 8 and name HD2# )(resid 55 and name HN ) 4.0 2.2 2.0 !
!!Short range NOEs
CaH(i)-NH(i+1)
assign (resid 1 and name HA )(resid 2 and name HN ) 2.5 0.7 0.4
assign (resid 2 and name HA )(resid 3 and name HN ) 2.5 0.7 0.4
assign (resid 3 and name HA )(resid 4 and name HN ) 2.5 0.7 0.4
assign (resid 4 and name HA )(resid 5 and name HN ) 2.5 0.7 0.4
assign (resid 5 and name HA )(resid 6 and name HN ) 2.5 0.7 0.4
assign (resid 6 and name HA )(resid 7 and name HN ) 2.5 0.7 0.4
assign (resid 7 and name HA )(resid 8 and name HN ) 2.5 0.7 0.4
assign (resid 8 and name HA )(resid 9 and name HN ) 2.5 0.7 0.4
assign (resid 9 and name HA# )(resid 10 and name HN ) 2.5 1.7 0.4 !
assign (resid 10 and name HA )(resid 11 and name HN ) 4.0 2.2 1.0
assign (resid 11 and name HA )(resid 12 and name HN ) 3.0 1.2 0.5
assign (resid 12 and name HA )(resid 13 and name HN ) 2.5 0.7 0.4
assign (resid 13 and name HA )(resid 14 and name HN ) 2.5 0.7 0.4
assign (resid 14 and name HA# )(resid 15 and name HN ) 2.5 0.7 0.4 !
assign (resid 15 and name HA )(resid 16 and name HN ) 2.5 0.7 0.4
assign (resid 16 and name HA )(resid 17 and name HN ) 3.0 1.2 0.5
assign (resid 17 and name HA )(resid 18 and name HN ) 2.5 0.7 0.4
assign (resid 18 and name HA )(resid 19 and name HN ) 2.5 0.7 0.4
assign (resid 19 and name HA )(resid 20 and name HN ) 2.5 0.7 0.4
assign (resid 20 and name HA )(resid 21 and name HN ) 2.5 0.7 0.4
assign (resid 21 and name HN )(resid 22 and name HN ) 4.0 2.2 1.4
assign (resid 22 and name HA )(resid 23 and name HN ) 2.5 0.7 0.4
assign (resid 23 and name HA )(resid 24 and name HN ) 4.0 2.2 1.0
assign (resid 24 and name HA )(resid 25 and name HN ) 4.0 2.2 1.0
assign (resid 25 and name HA )(resid 26 and name HN ) 4.0 2.2 1.0
assign (resid 26 and name HA )(resid 27 and name HN ) 4.0 2.2 1.0
assign (resid 27 and name HA )(resid 28 and name HN ) 4.0 2.2 1.0
assign (resid 28 and name HA )(resid 29 and name HN ) 4.0 2.2 1.0
assign (resid 32 and name HA )(resid 33 and name HN ) 4.0 2.2 1.0
assign (resid 33 and name HA )(resid 34 and name HN ) 3.0 1.2 0.5
assign (resid 34 and name HA )(resid 35 and name HN ) 4.0 2.2 1.0
assign (resid 35 and name HA )(resid 36 and name HN ) 4.0 2.2 1.0
assign (resid 36 and name HA )(resid 37 and name HN ) 4.0 2.2 1.0
assign (resid 37 and name HA )(resid 38 and name HN ) 3.0 1.2 0.5
assign (resid 38 and name HA# )(resid 39 and name HN ) 3.0 1.2 0.5 !
assign (resid 39 and name HA )(resid 40 and name HN ) 3.0 1.2 0.5
assign (resid 40 and name HA )(resid 41 and name HN ) 3.0 1.2 0.5
assign (resid 41 and name HA# )(resid 42 and name HN ) 2.5 0.7 0.4 !
assign (resid 42 and name HA )(resid 43 and name HN ) 2.5 0.7 0.4
assign (resid 43 and name HA )(resid 44 and name HN ) 2.5 0.7 0.4
assign (resid 44 and name HA )(resid 45 and name HN ) 2.5 0.7 0.4
assign (resid 45 and name HA )(resid 46 and name HN ) 2.5 0.7 0.4
assign (resid 46 and name HA )(resid 47 and name HN ) 2.5 0.7 0.4
assign (resid 47 and name HA )(resid 48 and name HN ) 4.0 2.2 2.0
assign (resid 48 and name HA )(resid 49 and name HN ) 4.0 2.2 1.0
assign (resid 49 and name HA )(resid 50 and name HN ) 3.0 1.2 0.5
assign (resid 50 and name HA )(resid 51 and name HN ) 3.0 1.2 0.5
assign (resid 51 and name HA )(resid 52 and name HN ) 2.5 0.7 0.4
assign (resid 52 and name HA )(resid 53 and name HN ) 2.5 0.7 0.4
assign (resid 53 and name HA )(resid 54 and name HN ) 2.5 0.7 0.4
assign (resid 54 and name HA )(resid 55 and name HN ) 2.5 0.7 0.4
assign (resid 55 and name HA )(resid 56 and name HN ) 2.5 0.7 0.4
NH(i)-NH(i+1)
assign (resid 2 and name HN )(resid 3 and name HN ) 4.0 2.2 1.0
assign (resid 6 and name HN )(resid 7 and name HN ) 4.0 2.2 1.0
assign (resid 8 and name HN )(resid 9 and name HN ) 3.0 1.2 0.5
assign (resid 9 and name HN )(resid 10 and name HN ) 4.0 2.2 1.0
assign (resid 10 and name HN )(resid 11 and name HN ) 2.5 0.7 0.4
assign (resid 11 and name HN )(resid 12 and name HN ) 2.5 0.7 0.4
assign (resid 12 and name HN )(resid 13 and name HN ) 4.0 2.2 1.0
assign (resid 15 and name HN )(resid 16 and name HN ) 4.0 2.2 1.0
assign (resid 16 and name HN )(resid 17 and name HN ) 4.0 2.2 1.0
assign (resid 18 and name HN )(resid 19 and name HN ) 4.0 2.2 1.0
assign (resid 21 and name HN )(resid 22 and name HN ) 2.5 0.7 0.4
assign (resid 22 and name HN )(resid 23 and name HN ) 4.0 2.2 1.0
assign (resid 23 and name HN )(resid 24 and name HN ) 3.0 1.2 0.5
assign (resid 24 and name HN )(resid 25 and name HN ) 2.5 0.7 0.4
assign (resid 25 and name HN )(resid 26 and name HN ) 2.5 0.7 0.4
assign (resid 26 and name HN )(resid 27 and name HN ) 2.5 0.7 0.4
assign (resid 27 and name HN )(resid 28 and name HN ) 2.5 0.7 0.4
assign (resid 28 and name HN )(resid 29 and name HN ) 2.5 0.7 0.4
assign (resid 29 and name HN )(resid 30 and name HN ) 2.5 0.7 0.4
assign (resid 30 and name HN )(resid 31 and name HN ) 2.5 0.7 0.4
assign (resid 31 and name HN )(resid 32 and name HN ) 2.5 0.7 0.4
assign (resid 32 and name HN )(resid 33 and name HN ) 2.5 0.7 0.4
assign (resid 33 and name HN )(resid 34 and name HN ) 2.5 0.7 0.4
assign (resid 34 and name HN )(resid 35 and name HN ) 2.5 0.7 0.4
assign (resid 35 and name HN )(resid 36 and name HN ) 2.5 0.7 0.4
assign (resid 36 and name HN )(resid 37 and name HN ) 2.5 0.7 0.4
assign (resid 37 and name HN )(resid 38 and name HN ) 2.5 0.7 0.4
assign (resid 38 and name HN )(resid 39 and name HN ) 2.5 0.7 0.4
assign (resid 42 and name HN )(resid 43 and name HN ) 4.0 2.2 1.0
assign (resid 44 and name HN )(resid 45 and name HN ) 4.0 2.2 1.0
assign (resid 45 and name HN )(resid 46 and name HN ) 4.0 2.2 1.0
assign (resid 47 and name HN )(resid 48 and name HN ) 3.0 1.2 0.5
assign (resid 48 and name HN )(resid 49 and name HN ) 3.0 1.2 0.5
assign (resid 49 and name HN )(resid 50 and name HN ) 2.5 0.7 0.2
assign (resid 50 and name HN )(resid 51 and name HN ) 2.5 0.7 0.4
assign (resid 51 and name HN )(resid 52 and name HN ) 4.0 2.2 1.0
assign (resid 55 and name HN )(resid 56 and name HN ) 4.0 2.2 1.0
CaH-CbH
assign (resid 2 and name HA )(resid 3 and name HB# ) 4.0 2.2 1.0
assign (resid 4 and name HA )(resid 5 and name HB# ) 4.0 2.2 2.0
assign (resid 30 and name HA )(resid 29 and name HB ) 4.0 2.2 1.0
assign (resid 51 and name HA )(resid 52 and name HB# ) 4.0 2.2 1.0
assign (resid 52 and name HA )(resid 53 and name HB ) 4.0 2.2 1.0
assign (resid 49 and name HA )(resid 48 and name HB# ) 4.0 2.2 1.0 !#
assign (resid 34 and name HA )(resid 39 and name HB ) 4.0 2.2 1.0
CaH(i)-NH(i+2)
assign (resid 9 and name HA# )(resid 11 and name HN ) 4.0 2.2 2.0 !
assign (resid 20 and name HA )(resid 22 and name HN ) 4.0 2.2 1.0
assign (resid 28 and name HA )(resid 30 and name HN ) 4.0 2.2 1.0
assign (resid 35 and name HA )(resid 37 and name HN ) 4.0 2.2 1.0
assign (resid 46 and name HA )(resid 48 and name HN ) 4.0 2.2 1.0
assign (resid 48 and name HA )(resid 50 and name HN ) 4.0 2.2 1.0
CaH(i)-NH(i+3)
assign (resid 23 and name HA )(resid 26 and name HN ) 3.0 1.2 0.5
assign (resid 24 and name HA )(resid 27 and name HN ) 3.0 1.2 0.5
assign (resid 26 and name HA )(resid 29 and name HN ) 3.0 1.2 0.5
assign (resid 28 and name HA )(resid 31 and name HN ) 4.0 2.2 1.0
assign (resid 30 and name HA )(resid 33 and name HN ) 4.0 2.2 1.0
assign (resid 31 and name HA )(resid 34 and name HN ) 3.0 1.2 0.5
assign (resid 32 and name HA )(resid 35 and name HN ) 4.0 2.2 1.0
assign (resid 33 and name HA )(resid 36 and name HN ) 3.0 1.2 0.5
assign (resid 34 and name HA )(resid 37 and name HN ) 4.0 2.2 1.0
assign (resid 35 and name HA )(resid 38 and name HN ) 3.0 1.2 0.5
NH(i)-NH(i+2)
assign (resid 10 and name HN )(resid 12 and name HN ) 4.0 2.2 1.0
assign (resid 24 and name HN )(resid 26 and name HN ) 4.0 2.2 1.0
assign (resid 27 and name HN )(resid 29 and name HN ) 4.0 2.2 1.0
assign (resid 30 and name HN )(resid 28 and name HN ) 4.0 2.2 1.0
assign (resid 31 and name HN )(resid 29 and name HN ) 4.0 2.2 1.0
assign (resid 31 and name HN )(resid 33 and name HN ) 4.0 2.2 1.0
assign (resid 34 and name HN )(resid 32 and name HN ) 4.0 2.2 1.0
assign (resid 34 and name HN )(resid 36 and name HN ) 4.0 2.2 1.0
assign (resid 36 and name HN )(resid 38 and name HN ) 4.0 2.2 1.0
assign (resid 39 and name HN )(resid 37 and name HN ) 4.0 2.2 1.0
assign (resid 47 and name HN )(resid 49 and name HN ) 4.0 2.2 1.0
assign (resid 48 and name HN )(resid 50 and name HN ) 4.0 2.2 1.0
assign (resid 49 and name HN )(resid 51 and name HN ) 4.0 2.2 1.0
NH(i)-NH(i+3)
assign (resid 9 and name HN )(resid 12 and name HN ) 4.0 2.2 1.0
assign (resid 27 and name HN )(resid 30 and name HN ) 4.0 2.2 1.0
NH(i)-NH(i+5)
assign (resid 46 and name HN )(resid 51 and name HN ) 4.0 2.2 1.0
CaH(i)-NH(i+4)
assign (resid 23 and name HA )(resid 27 and name HN ) 4.0 2.2 1.0
assign (resid 32 and name HA )(resid 36 and name HN ) 4.0 2.2 1.0
assign (resid 35 and name HA )(resid 39 and name HN ) 4.0 2.2 1.0
CaH(i)-NH(i+5)
assign (resid 34 and name HA )(resid 39 and name HN ) 4.0 2.2 1.0
assign (resid 46 and name HA )(resid 51 and name HN ) 4.0 2.2 1.0
CaH(i)-CbH(i+3)
assign (resid 23 and name HA )(resid 26 and name HB# ) 3.0 1.2 0.8 !#
assign (resid 24 and name HA )(resid 27 and name HB# ) 3.0 1.2 0.3
assign (resid 26 and name HA )(resid 29 and name HB ) 3.0 1.2 0.3
assign (resid 28 and name HA )(resid 31 and name HB# ) 3.0 1.2 0.3
assign (resid 29 and name HA )(resid 32 and name HB# ) 3.0 1.2 0.3
assign (resid 30 and name HA )(resid 33 and name HB# ) 3.0 1.2 0.3
assign (resid 31 and name HA )(resid 34 and name HB# ) 3.0 1.2 0.3 !#
assign (resid 32 and name HA )(resid 35 and name HB# ) 3.0 1.2 0.3
assign (resid 33 and name HA )(resid 36 and name HB# ) 3.0 1.2 0.3
assign (resid 34 and name HA )(resid 37 and name HB# ) 3.0 1.2 0.3
CaH(i)-CaH(i+5)
assign (resid 8 and name HA )(resid 13 and name HA ) 4.0 2.2 1.0
CbH(i)-CbH(j) short range
assign (resid 51 and name HB )(resid 46 and name HB# ) 3.0 1.2 0.3
CbH-NH
assign (resid 49 and name HN )(resid 46 and name HB# ) 4.0 2.2 1.0
assign (resid 50 and name HN )(resid 51 and name HN ) 4.0 2.2 1.0
assign (resid 50 and name HN )(resid 48 and name HB# ) 4.0 3.7 2.5 !#
Others
assign (resid 6 and name HB )(resid 7 and name HN ) 4.0 2.2 1.0
assign (resid 34 and name HB# )(resid 39 and name HN ) 4.0 2.2 1.0 !
assign (resid 37 and name HB# )(resid 39 and name HN ) 4.0 2.2 1.0
assign (resid 23 and name HB# )(resid 26 and name HB# ) 4.0 2.2 2.0 ! !#
assign (resid 22 and name HB# )(resid 24 and name HN ) 4.0 2.2 1.0
assign (resid 20 and name HB# )(resid 22 and name HN ) 3.0 2.7 2.0 !
Thr hg2#(i) to j
assign (resid 2 and name HG2# )(resid 3 and name HN ) 2.5 0.7 0.9 !
assign (resid 11 and name HG2# )(resid 12 and name HN ) 4.0 2.2 1.5 !
assign (resid 11 and name HG2# )(resid 10 and name HB# ) 4.0 2.2 1.5 ! !#
assign (resid 16 and name HG2# )(resid 17 and name HA ) 4.0 2.2 2.5 !
assign (resid 16 and name HG2# )(resid 17 and name HN ) 3.0 1.2 0.9 !
assign (resid 16 and name HG2# )(resid 15 and name HA ) 4.0 2.2 1.5 !
assign (resid 16 and name HG2# )(resid 15 and name HA ) 4.0 2.2 2.5 !
assign (resid 18 and name HG2# )(resid 17 and name HA ) 4.0 2.2 2.5 !
assign (resid 18 and name HG2# )(resid 19 and name HN ) 3.0 1.2 0.9 !
assign (resid 18 and name HG2# )(resid 20 and name HN ) 4.0 2.2 1.5 !
assign (resid 18 and name HG2# )(resid 19 and name HA ) 4.0 2.2 2.5 !
assign (resid 25 and name HG2# )(resid 26 and name HN ) 4.0 2.2 1.5 !
assign (resid 25 and name HG2# )(resid 22 and name HN ) 4.0 2.2 1.5 !
assign (resid 25 and name HG2# )(resid 21 and name HN ) 4.0 2.2 1.5 !
assign (resid 49 and name HG2# )(resid 50 and name HN ) 4.0 2.2 1.5 !
assign (resid 49 and name HG2# )(resid 48 and name HB# ) 3.0 1.2 0.8 ! !#
assign (resid 49 and name HG2# )(resid 48 and name HN ) 4.0 2.2 1.5 !
assign (resid 49 and name HG2# )(resid 46 and name HB# ) 4.0 2.2 2.5 !
assign (resid 51 and name HG2# )(resid 52 and name HN ) 2.5 0.7 0.9 !
assign (resid 51 and name HG2# )(resid 46 and name HB# ) 4.0 2.2 1.5 !
assign (resid 53 and name HG2# )(resid 54 and name HN ) 2.5 0.7 0.9 !
assign (resid 53 and name HG2# )(resid 55 and name HN ) 4.0 2.2 1.5 !
assign (resid 53 and name HA )(resid 54 and name HB ) 4.0 2.2 1.0
assign (resid 53 and name HA )(resid 54 and name HG1# ) 4.0 2.2 1.5 !#
assign (resid 55 and name HG2# )(resid 56 and name HN ) 3.0 1.2 0.9 !
Val hg(i)-Others
assign (resid 54 and name HG1# )(resid 55 and name HN ) 3.0 1.2 1.0
assign (resid 54 and name HG2# )(resid 55 and name HN ) 2.5 0.7 0.9 !
assign (resid 54 and name HG2# )(resid 56 and name HG# ) 4.0 2.2 2.5 ! !#
assign (resid 54 and name HG1# )(resid 56 and name HG# ) 4.0 2.2 1.5 ! !#
assign (resid 39 and name HG2# )(resid 38 and name HN ) 4.0 2.2 1.5 !
assign (resid 39 and name HG1# )(resid 40 and name HA ) 4.0 2.2 1.5 !
assign (resid 39 and name HG1# )(resid 34 and name HA ) 4.0 2.2 1.5 !
assign (resid 29 and name HG2# )(resid 26 and name HA ) 3.0 1.2 0.9 !
assign (resid 29 and name HG1# )(resid 26 and name HA ) 3.0 1.2 0.9 !
assign (resid 29 and name HG2# )(resid 28 and name HA ) 4.0 2.2 1.5 !
assign (resid 29 and name HG1# )(resid 30 and name HA ) 4.0 2.2 1.5 !
assign (resid 29 and name HG1# )(resid 33 and name HB# ) 4.0 2.2 2.5 ! !#
assign (resid 21 and name HG2# )(resid 22 and name HN ) 3.0 1.2 0.9 !
Ile
assign (resid 6 and name HG2# )(resid 8 and name HN ) 4.0 2.2 1.5 !
assign (resid 6 and name HG2# )(resid 8 and name HB# ) 4.0 2.2 1.5 ! !#
NOEs involving side chain amide groups
assign (resid 37 and name HD2# )(resid 33 and name HA ) 4.0 2.2 1.0 !
assign (resid 37 and name HD2# )(resid 34 and name HA ) 4.0 2.2 2.0 !
assign (resid 37 and name HD2# )(resid 36 and name HB# ) 4.0 2.2 1.0 !
assign (resid 8 and name HD2# )(resid 6 and name HG2# ) 4.0 2.2 1.5 ! !#
Aromatic NOEs
assign (resid 30 and name HD# )(resid 29 and name HG1# ) 4.0 3.7 2.5 !#
assign (resid 30 and name HE# )(resid 29 and name HG1# ) 4.0 3.7 3.5 !#
assign (resid 30 and name HD# )(resid 27 and name HA ) 4.0 2.2 1.0
assign (resid 33 and name HD# )(resid 37 and name HD2# ) 4.0 3.2 1.0 !#
assign (resid 33 and name HD# )(resid 34 and name HA ) 3.0 1.2 0.3
assign (resid 33 and name HE# )(resid 34 and name HN ) 4.0 2.2 2.0
assign (resid 33 and name HD# )(resid 34 and name HB# ) 4.0 2.2 1.5 !#
assign (resid 43 and name HD1 )(resid 42 and name HA ) 4.0 2.2 1.0
assign (resid 45 and name HE# )(resid 47 and name HA ) 3.0 1.2 0.3
assign (resid 45 and name HE# )(resid 50 and name HA ) 4.0 2.2 1.0
assign (resid 45 and name HE# )(resid 50 and name HN ) 4.0 2.2 2.0
assign (resid 45 and name HE# )(resid 47 and name HB# ) 3.0 1.2 0.3
assign (resid 43 and name HE1 )(resid 40 and name HA ) 4.0 2.2 1.0
assign (resid 43 and name HE1 )(resid 41 and name HN ) 4.0 2.2 1.0
assign (resid 43 and name HD1 )(resid 41 and name HN ) 4.0 2.2 2.0
assign (resid 43 and name HD1 )(resid 42 and name HB# ) 4.0 2.2 1.0
assign (resid 52 and name HD# )(resid 53 and name HN ) 4.0 2.2 1.0
assign (resid 52 and name HD# )(resid 51 and name HG2# ) 4.0 2.2 1.5 !#
assign (resid 52 and name HD# )(resid 51 and name HA ) 4.0 2.2 1.0
assign (resid 52 and name HD# )(resid 52 and name HA ) 3.0 1.2 0.3
Leu HD*
assign (resid 5 and name HG )(resid 7 and name HA ) 4.0 2.2 1.0
assign (resid 5 and name HD1# )(resid 7 and name HA ) 4.0 2.2 1.5 !
assign (resid 5 and name HD1# )(resid 7 and name HG ) 4.0 2.2 1.5 !
assign (resid 5 and name HD2# )(resid 7 and name HG ) 4.0 2.2 1.5 !
assign (resid 5 and name HD2# )(resid 7 and name HD1# ) 3.0 1.2 1.3 ! !#
assign (resid 5 and name HD2# )(resid 7 and name HD2# ) 3.0 1.2 1.3 ! !#
assign (resid 7 and name HD2# )(resid 8 and name HN ) 4.0 2.2 1.5 !
assign (resid 7 and name HD* )(resid 8 and name HA ) 4.0 2.2 2.5 !
assign (resid 7 and name HD* )(resid 5 and name HB# ) 4.0 2.2 2.5 !
assign (resid 12 and name HD1# )(resid 13 and name HN ) 3.0 1.2 0.8 !
assign (resid 12 and name HD2# )(resid 13 and name HN ) 4.0 2.2 2.5 !
Lys
assign (resid 13 and name HG# )(resid 8 and name HA ) 2.5 0.7 0.2 !
assign (resid 13 and name HD# )(resid 8 and name HA ) 4.0 2.2 1.0 !
assign (resid 13 and name HB# )(resid 8 and name HA ) 4.0 2.2 2.0
Glu
assign (resid 27 and name HG# )(resid 24 and name HA ) 3.0 1.2 0.3 !
Intraresidue
Ha-NH
assign (resid 2 and name HN )(resid 2 and name HA ) 3.0 1.2 0.5
assign (resid 3 and name HN )(resid 3 and name HA ) 3.0 1.2 0.5
assign (resid 4 and name HN )(resid 4 and name HA ) 4.0 2.2 1.0
assign (resid 5 and name HN )(resid 5 and name HA ) 3.0 1.2 0.5
assign (resid 6 and name HN )(resid 6 and name HA ) 3.0 1.2 0.5
assign (resid 7 and name HN )(resid 7 and name HA ) 3.0 1.2 0.5
assign (resid 8 and name HN )(resid 8 and name HA ) 3.0 1.2 0.5
assign (resid 10 and name HN )(resid 10 and name HA ) 4.0 2.2 1.0
assign (resid 11 and name HN )(resid 11 and name HA ) 4.0 2.2 1.0
assign (resid 12 and name HN )(resid 12 and name HA ) 3.0 1.2 0.5
assign (resid 13 and name HN )(resid 13 and name HA ) 3.0 1.2 0.5
assign (resid 15 and name HN )(resid 15 and name HA ) 3.0 1.2 0.5
assign (resid 16 and name HN )(resid 16 and name HA ) 3.0 1.2 0.5
assign (resid 17 and name HN )(resid 17 and name HA ) 3.0 1.2 0.5
assign (resid 18 and name HN )(resid 18 and name HA ) 3.0 1.2 0.5
assign (resid 19 and name HN )(resid 19 and name HA ) 4.0 2.2 1.0
assign (resid 20 and name HN )(resid 20 and name HA ) 3.0 1.2 0.5
assign (resid 21 and name HN )(resid 21 and name HA ) 3.0 1.2 0.5
assign (resid 22 and name HN )(resid 22 and name HA ) 3.0 1.2 0.5
assign (resid 23 and name HN )(resid 23 and name HA ) 3.0 1.2 0.5
assign (resid 24 and name HN )(resid 24 and name HA ) 3.0 1.2 0.5
assign (resid 25 and name HN )(resid 25 and name HA ) 3.0 1.2 0.5
assign (resid 26 and name HN )(resid 26 and name HA ) 3.0 1.2 0.5
assign (resid 27 and name HN )(resid 27 and name HA ) 2.5 0.7 0.4
assign (resid 28 and name HN )(resid 28 and name HA ) 3.0 1.2 0.5
assign (resid 29 and name HN )(resid 29 and name HA ) 3.0 1.2 0.5
assign (resid 30 and name HN )(resid 30 and name HA ) 3.0 1.2 0.5
assign (resid 31 and name HN )(resid 31 and name HA ) 3.0 1.2 0.5
assign (resid 32 and name HN )(resid 32 and name HA ) 3.0 1.2 0.5
assign (resid 33 and name HN )(resid 33 and name HA ) 2.5 0.7 0.4
assign (resid 34 and name HN )(resid 34 and name HA ) 2.5 0.7 0.4
assign (resid 35 and name HN )(resid 35 and name HA ) 3.0 1.2 0.5
assign (resid 36 and name HN )(resid 36 and name HA ) 2.5 0.7 0.4
assign (resid 37 and name HN )(resid 37 and name HA ) 3.0 1.2 0.5
assign (resid 39 and name HN )(resid 39 and name HA ) 3.0 1.2 0.5
assign (resid 40 and name HN )(resid 40 and name HA ) 3.0 1.2 0.5
assign (resid 42 and name HN )(resid 42 and name HA ) 3.0 1.2 0.5
assign (resid 43 and name HN )(resid 43 and name HA ) 3.0 1.2 0.5
assign (resid 44 and name HN )(resid 44 and name HA ) 3.0 1.2 0.5
assign (resid 45 and name HN )(resid 45 and name HA ) 4.0 2.2 1.0
assign (resid 46 and name HN )(resid 46 and name HA ) 3.0 1.2 0.5
assign (resid 47 and name HN )(resid 47 and name HA ) 3.0 1.2 0.5
assign (resid 48 and name HN )(resid 48 and name HA ) 4.0 2.2 1.0
assign (resid 49 and name HN )(resid 49 and name HA ) 4.0 2.2 1.0
assign (resid 50 and name HN )(resid 50 and name HA ) 2.5 0.7 0.4
assign (resid 51 and name HN )(resid 51 and name HA ) 3.0 1.2 0.5
assign (resid 52 and name HN )(resid 52 and name HA ) 4.0 2.2 1.0
assign (resid 53 and name HN )(resid 53 and name HA ) 3.0 1.2 0.5
assign (resid 54 and name HN )(resid 54 and name HA ) 3.0 1.2 0.5
assign (resid 55 and name HN )(resid 55 and name HA ) 3.0 1.2 0.5
assign (resid 56 and name HN )(resid 56 and name HA ) 3.0 1.2 0.5
Ha-Hn Gly
assign (resid 9 and name HA# )(resid 9 and name HN ) 2.5 0.7 0.4 !
assign (resid 14 and name HA# )(resid 14 and name HN ) 3.0 1.2 0.5 !
assign (resid 38 and name HA# )(resid 38 and name HN ) 2.5 0.7 0.4 !
assign (resid 41 and name HA# )(resid 41 and name HN ) 2.5 0.7 0.4 !
NH-CbH
assign (resid 2 and name HN )(resid 2 and name HB ) 2.5 0.7 0.4
assign (resid 3 and name HN )(resid 3 and name HB# ) 3.0 1.2 0.5
assign (resid 4 and name HN )(resid 4 and name HB# ) 2.5 0.7 0.4
assign (resid 5 and name HN )(resid 5 and name HB# ) 2.5 0.7 0.4
assign (resid 6 and name HN )(resid 6 and name HB ) 3.0 1.2 0.5
assign (resid 7 and name HN )(resid 7 and name HB# ) 2.5 0.7 0.4
assign (resid 8 and name HN )(resid 8 and name HB# ) 3.0 1.2 0.5 !#
assign (resid 10 and name HN )(resid 10 and name HB# ) 3.0 1.2 0.5 !#
assign (resid 11 and name HN )(resid 11 and name HB ) 4.0 2.2 1.0
assign (resid 12 and name HN )(resid 12 and name HB# ) 3.0 1.2 0.5
assign (resid 13 and name HN )(resid 13 and name HB# ) 2.5 0.7 0.4
assign (resid 15 and name HN )(resid 15 and name HB# ) 3.0 1.2 0.5 !#
assign (resid 16 and name HN )(resid 16 and name HB ) 3.0 1.2 0.5
assign (resid 17 and name HN )(resid 17 and name HB ) 4.0 2.2 1.0
assign (resid 18 and name HN )(resid 18 and name HB ) 4.0 2.2 1.0
assign (resid 20 and name HN )(resid 20 and name HB# ) 3.0 1.2 0.5 !#
assign (resid 21 and name HN )(resid 21 and name HB ) 4.0 2.2 1.0
assign (resid 22 and name HN )(resid 22 and name HB# ) 3.0 1.2 0.5
assign (resid 23 and name HN )(resid 23 and name HB# ) 3.0 1.2 0.5 !#
assign (resid 24 and name HN )(resid 24 and name HB# ) 3.0 1.2 0.5 !#
assign (resid 25 and name HN )(resid 25 and name HB ) 4.0 2.2 1.0
assign (resid 26 and name HN )(resid 26 and name HB# ) 3.0 1.2 0.5 !#
assign (resid 27 and name HN )(resid 27 and name HB# ) 2.5 0.7 0.4
assign (resid 28 and name HN )(resid 28 and name HB# ) 3.0 1.2 0.5 !#
assign (resid 29 and name HN )(resid 29 and name HB ) 2.5 0.7 0.4
assign (resid 30 and name HN )(resid 30 and name HB# ) 2.5 0.7 0.4
assign (resid 31 and name HN )(resid 31 and name HB# ) 2.5 0.7 0.4
assign (resid 32 and name HN )(resid 32 and name HB# ) 2.5 0.7 0.4
assign (resid 33 and name HN )(resid 33 and name HB# ) 3.0 1.2 0.5 !#
assign (resid 34 and name HN )(resid 34 and name HB# ) 2.5 0.7 0.4 !#
assign (resid 35 and name HN )(resid 35 and name HB# ) 3.0 1.2 0.5 !#
assign (resid 36 and name HN )(resid 36 and name HB# ) 2.5 0.7 0.4
assign (resid 37 and name HN )(resid 37 and name HB# ) 2.5 0.7 0.4
assign (resid 39 and name HN )(resid 39 and name HB ) 2.5 0.7 0.4
assign (resid 40 and name HN )(resid 40 and name HB# ) 3.0 1.2 0.5
assign (resid 42 and name HN )(resid 42 and name HB# ) 2.5 0.7 0.4
assign (resid 43 and name HN )(resid 43 and name HB# ) 2.5 0.7 0.4
assign (resid 44 and name HN )(resid 44 and name HB ) 4.0 2.2 1.0
assign (resid 45 and name HN )(resid 45 and name HB# ) 2.5 0.7 0.4
assign (resid 46 and name HN )(resid 46 and name HB# ) 3.0 1.2 0.5
assign (resid 47 and name HN )(resid 47 and name HB# ) 3.0 1.2 0.5
assign (resid 48 and name HN )(resid 48 and name HB# ) 3.0 1.2 0.5 !#
assign (resid 50 and name HN )(resid 50 and name HB# ) 4.0 2.2 1.0
assign (resid 51 and name HN )(resid 51 and name HB ) 2.5 0.7 0.4
assign (resid 52 and name HN )(resid 52 and name HB# ) 2.5 0.7 0.4 !#
assign (resid 53 and name HN )(resid 53 and name HB ) 2.5 0.7 0.4
assign (resid 54 and name HN )(resid 54 and name HB ) 3.0 1.2 0.5
assign (resid 55 and name HN )(resid 55 and name HB ) 2.5 0.7 0.4
assign (resid 56 and name HN )(resid 56 and name HB# ) 3.0 1.2 0.5 !#
Val-methyl to ha and hn
assign (resid 21 and name HN )(resid 21 and name HG* ) 3.0 1.2 1.5 !#
assign (resid 21 and name HA )(resid 21 and name HG* ) 3.0 1.2 1.3 !#
assign (resid 29 and name HA )(resid 29 and name HG2# ) 2.5 0.7 0.7 !#
assign (resid 29 and name HA )(resid 29 and name HG1# ) 3.0 1.2 0.8 !#
assign (resid 29 and name HN )(resid 29 and name HG2# ) 2.5 0.7 0.9 !#
assign (resid 29 and name HN )(resid 29 and name HG1# ) 4.0 2.2 1.5 !#
assign (resid 39 and name HA )(resid 39 and name HG1# ) 2.5 0.7 0.9 !#
assign (resid 39 and name HA )(resid 39 and name HG2# ) 3.0 1.2 0.8 !#
assign (resid 39 and name HN )(resid 39 and name HG2# ) 2.5 0.7 0.9 !#
assign (resid 39 and name HN )(resid 39 and name HG1# ) 4.0 2.2 1.5 !#
assign (resid 54 and name HA )(resid 54 and name HG1# ) 4.0 2.2 1.5 !#
assign (resid 54 and name HA )(resid 54 and name HG2# ) 2.5 0.7 0.7 !#
assign (resid 54 and name HN )(resid 54 and name HG1# ) 2.5 0.7 0.9 !#
assign (resid 54 and name HN )(resid 54 and name HG2# ) 4.0 2.2 1.5 !#
Thr
assign (resid 2 and name HG2# )(resid 2 and name HA ) 3.0 1.2 0.8 !
assign (resid 11 and name HG2# )(resid 11 and name HA ) 2.5 0.7 0.7 !
assign (resid 16 and name HG2# )(resid 16 and name HA ) 3.0 1.2 0.8 !
assign (resid 17 and name HG2# )(resid 17 and name HA ) 2.5 0.7 0.5 !
assign (resid 18 and name HG2# )(resid 18 and name HA ) 4.0 2.2 1.5 !
assign (resid 25 and name HG2# )(resid 25 and name HA ) 2.5 0.7 0.7 !
assign (resid 44 and name HG2# )(resid 44 and name HA ) 2.5 0.7 0.7 !
assign (resid 51 and name HG2# )(resid 51 and name HA ) 2.5 0.7 0.7 !
assign (resid 53 and name HG2# )(resid 53 and name HA ) 2.5 0.7 0.7 !
assign (resid 55 and name HG2# )(resid 55 and name HA ) 4.0 2.3 1.5 !
assign (resid 2 and name HG2# )(resid 2 and name HN ) 4.0 2.2 1.5 !
assign (resid 11 and name HG2# )(resid 11 and name HN ) 3.0 1.2 0.8 !
assign (resid 16 and name HG2# )(resid 16 and name HN ) 3.0 1.2 0.8 !
assign (resid 17 and name HG2# )(resid 17 and name HN ) 3.0 1.2 0.8 !
assign (resid 18 and name HG2# )(resid 18 and name HN ) 3.0 1.2 0.8 !
assign (resid 25 and name HG2# )(resid 25 and name HN ) 4.0 2.2 1.5 !
assign (resid 44 and name HG2# )(resid 44 and name HN ) 3.0 1.2 0.8 !
assign (resid 49 and name HG2# )(resid 49 and name HN ) 3.0 1.2 0.8 !
assign (resid 51 and name HG2# )(resid 51 and name HN ) 4.0 2.2 1.5 !
assign (resid 53 and name HG2# )(resid 53 and name HN ) 4.0 2.2 1.5 !
assign (resid 55 and name HG2# )(resid 55 and name HN ) 4.0 2.2 1.5 !
Glu
assign (resid 15 and name HN )(resid 15 and name HG# ) 4.0 2.2 1.0 !#
assign (resid 15 and name HA )(resid 15 and name HG# ) 4.0 2.2 1.0
assign (resid 19 and name HN )(resid 19 and name HG# ) 4.0 2.2 2.0 !#
assign (resid 19 and name HA )(resid 19 and name HG# ) 4.0 2.2 1.9 !#
assign (resid 27 and name HA )(resid 27 and name HG# ) 2.5 0.7 0.4 !#
assign (resid 27 and name HN )(resid 27 and name HG# ) 4.0 2.2 1.0 !#
assign (resid 42 and name HN )(resid 42 and name HG# ) 4.0 2.2 2.0 !#
assign (resid 56 and name HN )(resid 56 and name HG# ) 4.0 2.2 1.0 !#
assign (resid 56 and name HA )(resid 56 and name HG# ) 2.5 0.7 0.2 !#
Met
assign (resid 1 and name HA )(resid 1 and name HG# ) 3.0 1.2 0.3 !#
Leu
assign (resid 5 and name HA )(resid 5 and name HD2# ) 4.0 2.2 2.5 !#
assign (resid 5 and name HA )(resid 5 and name HD1# ) 2.5 2.2 0.7 !#
assign (resid 5 and name HA )(resid 5 and name HG ) 4.0 2.2 1.0
assign (resid 5 and name HN )(resid 5 and name HD2# ) 4.0 2.2 2.5 !#
assign (resid 5 and name HN )(resid 5 and name HD1# ) 4.0 2.2 1.5 !#
assign (resid 7 and name HA )(resid 7 and name HG ) 3.0 1.2 0.3
assign (resid 7 and name HN )(resid 7 and name HG ) 3.0 1.2 0.3
assign (resid 7 and name HA )(resid 7 and name HD2# ) 2.5 0.7 0.7 !#
assign (resid 7 and name HN )(resid 7 and name HD1# ) 3.0 1.2 0.9 !#
assign (resid 12 and name HD1# )(resid 12 and name HA ) 3.0 1.2 0.8 !
assign (resid 12 and name HD2# )(resid 12 and name HA ) 4.0 2.2 2.5 !
Ile
assign (resid 6 and name HN )(resid 6 and name HG1# ) 3.0 1.2 0.3 !#
assign (resid 6 and name HN )(resid 6 and name HG2# ) 4.0 2.2 1.5 !#
assign (resid 6 and name HA )(resid 6 and name HG2# ) 2.5 0.7 0.9 !#
assign (resid 6 and name HA )(resid 6 and name HD# ) 4.0 1.2 1.5 !#
assign (resid 6 and name HA )(resid 6 and name HG1# ) 3.0 1.2 0.3 !#
assign (resid 6 and name HB )(resid 6 and name HD# ) 3.0 1.2 0.8 !#
Lys
assign (resid 4 and name HA )(resid 4 and name HG# ) 2.5 0.7 0.2 !#
assign (resid 10 and name HN )(resid 10 and name HG# ) 4.0 2.2 1.0 !#
assign (resid 10 and name HN )(resid 10 and name HD# ) 4.0 2.2 1.0 !#
assign (resid 13 and name HN )(resid 13 and name HG# ) 3.0 1.2 0.5 !#
assign (resid 13 and name HA )(resid 13 and name HG# ) 2.5 0.7 0.2 !#
assign (resid 28 and name HN )(resid 28 and name HG# ) 4.0 2.2 1.0 !#
assign (resid 28 and name HA )(resid 28 and name HG# ) 3.0 1.2 0.3 !#
assign (resid 31 and name HN )(resid 31 and name HG# ) 4.0 2.2 1.0 !#
assign (resid 31 and name HA )(resid 31 and name HG# ) 3.0 1.2 0.3
assign (resid 31 and name HA )(resid 31 and name HD# ) 4.0 2.2 1.0 !#
assign (resid 31 and name HN )(resid 31 and name HG# ) 4.0 2.2 1.0 !#
assign (resid 50 and name HN )(resid 50 and name HG# ) 4.0 2.2 1.0 !#
assign (resid 50 and name HN )(resid 50 and name HD# ) 4.0 2.2 1.0 !#
assign (resid 50 and name HA )(resid 50 and name HG# ) 3.0 1.2 0.3 !#
assign (resid 50 and name HA )(resid 50 and name HD# ) 4.0 2.2 1.0 !#
assign (resid 50 and name HG# )(resid 50 and name HE# ) 4.0 2.2 2.0 ! !#
Gln and Asn side chain amides
assign (resid 32 and name HA )(resid 32 and name HE2# ) 4.0 3.2 2.0 !#
assign (resid 35 and name HA )(resid 35 and name HD2# ) 4.0 3.2 1.0 !#
;
3 1 732 80 parsed_2m7x 1
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2m7x
_Distance_constraint_list.ID 2
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 4
_Distance_constraint_list.Details "Generated by Wattos"
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
;
hbonds
assign (resid 20 and name N )(resid 1 and name O ) 3.3 0.8 0.2
assign (resid 3 and name N )(resid 18 and name O ) 3.3 0.8 0.2
assign (resid 18 and name N )(resid 3 and name O ) 3.3 0.8 0.2
assign (resid 5 and name N )(resid 16 and name O ) 3.3 0.8 0.2
assign (resid 16 and name N )(resid 5 and name O ) 3.3 0.8 0.2
assign (resid 7 and name N )(resid 14 and name O ) 3.3 0.8 0.2
assign (resid 14 and name N )(resid 7 and name O ) 3.3 0.8 0.2
assign (resid 9 and name N )(resid 12 and name O ) 3.3 0.8 0.2
!assign (resid 12 and name N )(resid 9 and name O ) 3.3 0.8 0.2
assign (resid 4 and name N )(resid 50 and name O ) 3.3 0.8 0.2
assign (resid 52 and name N )(resid 4 and name O ) 3.3 0.8 0.2
assign (resid 6 and name N )(resid 52 and name O ) 3.3 0.8 0.2
assign (resid 54 and name N )(resid 6 and name O ) 3.3 0.8 0.2
assign (resid 8 and name N )(resid 54 and name O ) 3.3 0.8 0.2
assign (resid 42 and name N )(resid 55 and name O ) 3.3 0.8 0.2
assign (resid 55 and name N )(resid 42 and name O ) 3.3 0.8 0.2
assign (resid 44 and name N )(resid 53 and name O ) 3.3 0.8 0.2
assign (resid 53 and name N )(resid 44 and name O ) 3.3 0.8 0.2
assign (resid 46 and name N )(resid 51 and name O ) 3.3 0.8 0.2
assign (resid 50 and name N )(resid 46 and name O ) 3.3 0.8 0.2
assign (resid 51 and name N )(resid 46 and name O ) 3.3 0.8 0.2
assign (resid 22 and name O )(resid 26 and name N ) 3.3 0.8 0.2
assign (resid 23 and name O )(resid 27 and name N ) 3.3 0.8 0.2
!assign (resid 24 and name O )(resid 28 and name N ) 3.3 0.8 0.2
assign (resid 25 and name O )(resid 29 and name N ) 3.3 0.8 0.2
assign (resid 26 and name O )(resid 30 and name N ) 3.3 0.8 0.2
assign (resid 27 and name O )(resid 31 and name N ) 3.3 0.8 0.2
assign (resid 28 and name O )(resid 32 and name N ) 3.3 0.8 0.2
assign (resid 29 and name O )(resid 33 and name N ) 3.3 0.8 0.2
assign (resid 30 and name O )(resid 34 and name N ) 3.3 0.8 0.2
assign (resid 31 and name O )(resid 35 and name N ) 3.3 0.8 0.2
assign (resid 34 and name O )(resid 39 and name N ) 3.3 0.8 0.2
assign (resid 22 and name OD# )(resid 25 and name N ) 3.3 0.8 0.2
assign (resid 20 and name HN )(resid 1 and name O ) 2.3 0.8 0.2
assign (resid 3 and name HN )(resid 18 and name O ) 2.3 0.8 0.2
assign (resid 18 and name HN )(resid 3 and name O ) 2.3 0.8 0.2
assign (resid 5 and name HN )(resid 16 and name O ) 2.3 0.8 0.2
assign (resid 16 and name HN )(resid 5 and name O ) 2.3 0.8 0.2
assign (resid 7 and name HN )(resid 14 and name O ) 2.3 0.8 0.2
assign (resid 14 and name HN )(resid 7 and name O ) 2.3 0.8 0.2
assign (resid 9 and name HN )(resid 12 and name O ) 2.3 0.8 0.2
!assign (resid 12 and name HN )(resid 9 and name O ) 2.3 0.8 0.2
assign (resid 4 and name HN )(resid 50 and name O ) 2.3 0.8 0.2
assign (resid 52 and name HN )(resid 4 and name O ) 2.3 0.8 0.2
assign (resid 6 and name HN )(resid 52 and name O ) 2.3 0.8 0.2
assign (resid 54 and name HN )(resid 6 and name O ) 2.3 0.8 0.2
assign (resid 8 and name HN )(resid 54 and name O ) 2.3 0.8 0.2
assign (resid 42 and name HN )(resid 55 and name O ) 2.3 0.8 0.2
assign (resid 55 and name HN )(resid 42 and name O ) 2.3 0.8 0.2
assign (resid 44 and name HN )(resid 53 and name O ) 2.3 0.8 0.2
assign (resid 53 and name HN )(resid 44 and name O ) 2.3 0.8 0.2
assign (resid 46 and name HN )(resid 51 and name O ) 2.3 0.8 0.2
assign (resid 50 and name HN )(resid 46 and name O ) 2.3 0.8 0.2
assign (resid 51 and name HN )(resid 46 and name O ) 2.3 0.8 0.2
assign (resid 22 and name O )(resid 26 and name HN ) 2.3 0.8 0.2
assign (resid 23 and name O )(resid 27 and name HN ) 2.3 0.8 0.2
!assign (resid 24 and name O )(resid 28 and name HN ) 2.3 0.8 0.2
assign (resid 25 and name O )(resid 29 and name HN ) 2.3 0.8 0.2
assign (resid 26 and name O )(resid 30 and name HN ) 2.3 0.8 0.2
assign (resid 27 and name O )(resid 31 and name HN ) 2.3 0.8 0.2
assign (resid 28 and name O )(resid 32 and name HN ) 2.3 0.8 0.2
assign (resid 29 and name O )(resid 33 and name HN ) 2.3 0.8 0.2
assign (resid 30 and name O )(resid 34 and name HN ) 2.3 0.8 0.2
assign (resid 31 and name O )(resid 35 and name HN ) 2.3 0.8 0.2
assign (resid 34 and name O )(resid 39 and name HN ) 2.3 0.8 0.2
assign (resid 22 and name OD# )(resid 25 and name HN ) 2.3 0.8 0.2
assign (resid 46 and name OD# )(resid 48 and name HN ) 2.3 0.8 0.2
assign (resid 46 and name OD# )(resid 48 and name N ) 3.3 0.8 0.2
;
1 1 70 77 parsed_2m7x 2
2
;
echo=true
wrnlev=5
;
71 1 72 16 parsed_2m7x 2
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 15, 2024 7:54:51 PM GMT (wattos1)