NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562879 |
2m7x   |
19216 | cing | 2-parsed | STAR | distance | NOE | simple |
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_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_
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