*HEADER   METALLOTHIONEIN                         31-JUL-97   1AQR    
*TITLE    CU-METALLOTHIONEIN FROM SACCHAROMYCES CEREVISIAE, NMR,      
*TITLE   2 MINIMIZED AVERAGE STRUCTURE                                
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: CU-METALLOTHIONEIN;                              
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 SYNONYM: CU-MT;                                            
*COMPND  5 BIOLOGICAL_UNIT: MONOMER                                   
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE;             
*SOURCE  3 ORGANISM_COMMON: BAKER'S YEAST;                            
*SOURCE  4 STRAIN: 2180                                               
*KEYWDS   METALLOTHIONEIN, COPPER DETOXIFICATION, METAL-THIOLATE      
*KEYWDS  2 CLUSTER                                                    
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   C.W.PETERSON,S.S.NARULA,I.M.ARMITAGE                        
*REVDAT  1   24-DEC-97 1AQR    0                                      
 
!NOE data for Cu-MT

set message=off echo=off end
!
class     1a
assign (resid   20 and name CU   )(resid    7 and name SG   )  2.25 0.2 0.2  
assign (resid   30 and name CU   )(resid   11 and name SG   )  2.25 0.2 0.2
assign (resid   38 and name CU   )(resid   14 and name SG   )  2.25 0.2 0.2
!assign (resid   49 and name CU   )(resid   14 and name SG   )  2.25 0.0 0.2
!assign (resid   50 and name CU   )(resid   26 and name SG   )  2.25 0.0 0.2
assign (resid    9 and name CU   )(resid    7 and name SG   )  2.25 0.2 0.2 
assign (resid    9 and name CU   )(resid   24 and name SG   )  2.25 0.2 0.2 
assign (resid   14 and name CU   )(resid   11 and name SG   )  2.25 0.2 0.2 
assign (resid   14 and name CU   )(resid   36 and name SG   )  2.25 0.2 0.2
assign (resid   26 and name CU   )(resid   24 and name SG   )  2.25 0.2 0.2
assign (resid   26 and name CU   )(resid   38 and name SG   )  2.25 0.2 0.2
assign (resid   36 and name CU   )(resid   30 and name SG   )  2.25 0.2 0.2 
assign (resid   36 and name CU   )(resid   26 and name SG   )  2.25 0.2 0.2 
scale     1a 500.
!
class     1b
assign (resid    7 and name SG   )(resid   20 and name SG   )  4.50 0.0 0.0!t?
assign (resid    7 and name SG   )(resid    9 and name SG   )  3.90 0.50 0.50
assign (resid    9 and name SG   )(resid   24 and name SG   )  3.90 0.50 0.50
assign (resid    7 and name SG   )(resid   24 and name SG   )  3.90 0.50 0.50
assign (resid   24 and name SG   )(resid   38 and name SG   )  3.90 0.50 0.50
assign (resid   38 and name SG   )(resid   14 and name SG   )  3.90 0.50 0.50
assign (resid   14 and name SG   )(resid   36 and name SG   )  3.90 0.50 0.50
assign (resid   11 and name SG   )(resid   14 and name SG   )  3.90 0.50 0.50
assign (resid   11 and name SG   )(resid   30 and name SG   )  4.50 0.0 0.0!t?
assign (resid   11 and name SG   )(resid   36 and name SG   )  3.90 0.50 0.50
assign (resid   30 and name SG   )(resid   26 and name SG   )  3.90 0.50 0.50 
assign (resid   30 and name SG   )(resid   36 and name SG   )  3.90 0.50 0.50
assign (resid   26 and name SG   )(resid   38 and name SG   )  3.90 0.50 0.50
assign (resid   26 and name SG   )(resid   36 and name SG   )  3.90 0.50 0.50
assign (resid   26 and name SG   )(resid   24 and name SG   )  3.90 0.50 0.50
assign (resid   20 and name CU   )(resid    9 and name CU   )  2.90 0.40 0.40
assign (resid    9 and name CU   )(resid   26 and name CU   )  2.90 0.40 0.40
assign (resid   26 and name CU   )(resid   38 and name CU   )  2.90 0.40 0.40
assign (resid   38 and name CU   )(resid   14 and name CU   )  2.90 0.40 0.40
assign (resid   14 and name CU   )(resid   30 and name CU   )  2.90 0.40 0.40
assign (resid   30 and name CU   )(resid   36 and name CU   )  2.90 0.40 0.40
assign (resid   36 and name CU   )(resid   14 and name CU   )  2.90 0.40 0.40
assign (resid   36 and name CU   )(resid   26 and name CU   )  2.90 0.40 0.40
scale     1b 1000.
!
class     1c
assign (resid   20 and name CU   )(resid   30 and name CU   )  1.9 0.0 18.0 
assign (resid   20 and name CU   )(resid   26 and name CU   )  1.9 0.0 18.0
assign (resid   20 and name CU   )(resid   14 and name CU   )  1.9 0.0 18.0
assign (resid   20 and name CU   )(resid   36 and name CU   )  1.9 0.0 18.0
assign (resid   20 and name CU   )(resid   38 and name CU   )  1.9 0.0 18.0
!assign (resid   20 and name CU   )(resid    9 and name CU   )  1.9 0.0 18.0
assign (resid   30 and name CU   )(resid   26 and name CU   )  1.9 0.0 18.0
!assign (resid   30 and name CU   )(resid   14 and name CU   )  1.9 0.0 18.0
!assign (resid   30 and name CU   )(resid   36 and name CU   )  1.9 0.0 18.0
assign (resid   30 and name CU   )(resid   38 and name CU   )  1.9 0.0 18.0
assign (resid   30 and name CU   )(resid    9 and name CU   )  1.9 0.0 18.0
assign (resid   26 and name CU   )(resid   14 and name CU   )  1.9 0.0 18.0
!assign (resid   26 and name CU   )(resid   36 and name CU   )  1.9 0.0 18.0
!assign (resid   26 and name CU   )(resid   38 and name CU   )  1.9 0.0 18.0
!assign (resid   26 and name CU   )(resid    9 and name CU   )  1.9 0.0 18.0
!assign (resid   14 and name CU   )(resid   36 and name CU   )  1.9 0.0 18.0
!assign (resid   14 and name CU   )(resid   38 and name CU   )  1.9 0.0 18.0 
assign (resid   14 and name CU   )(resid    9 and name CU   )  1.9 0.0 18.0
assign (resid   36 and name CU   )(resid   38 and name CU   )  1.9 0.0 18.0
assign (resid   36 and name CU   )(resid    9 and name CU   )  1.9 0.0 18.0
assign (resid   38 and name CU   )(resid    9 and name CU   )  1.9 0.0 18.0
!
assign (resid    1 and name HA   )(resid    2 and name HN   )  1.8 0.0 1.8
assign (resid    2 and name HA   )(resid    3 and name HN   )  1.8 0.0 2.7
assign (resid    2 and name HD2# )(resid    2 and name HB#  )  1.8 0.0 4.7
assign (resid    3 and name HA   )(resid    4 and name HN   )  1.8 0.0 1.8
assign (resid    3 and name HN   )(resid    4 and name HN   )  1.8 0.0 2.7
assign (resid    3 and name HB#  )(resid    4 and name HN   )  1.8 0.0 3.7
assign (resid    3 and name HN   )(resid    3 and name HB#  )  1.8 0.0 3.7
assign (resid    4 and name HA#  )(resid    5 and name HN   )  1.8 0.0 3.7
assign (resid    5 and name HA   )(resid    6 and name HN   )  1.8 0.0 2.7
assign (resid    5 and name HN   )(resid    6 and name HN   )  1.8 0.0 2.7
assign (resid    5 and name HB#  )(resid    6 and name HN   )  1.8 0.0 3.7
assign (resid    5 and name HN   )(resid    7 and name HN   )  1.8 0.0 2.7
assign (resid    5 and name HN   )(resid    5 and name HB#  )  1.8 0.0 3.7
assign (resid    5 and name HD2  )(resid    5 and name HB#  )  1.8 0.0 4.7
assign (resid    5 and name HE1  )(resid   24 and name HB1  )  1.8 0.0 2.7
assign (resid    5 and name HE1  )(resid   26 and name HB2  )  1.8 0.0 2.7
assign (resid    5 and name HN   )(resid    5 and name HD2  )  1.8 0.0 2.7
assign (resid    5 and name HD2  )(resid    6 and name HN   )  1.8 0.0 2.7
assign (resid    5 and name HE1  )(resid   25 and name HA   )  1.8 0.0 2.7
assign (resid    5 and name HD2  )(resid   25 and name HA   )  1.8 0.0 2.7
assign (resid    5 and name HE1  )(resid   24 and name HB2  )  1.8 0.0 2.7
assign (resid    6 and name HN   )(resid    7 and name HN   )  1.8 0.0 2.7
assign (resid    6 and name HB#  )(resid    7 and name HN   )  1.8 0.0 3.7
assign (resid    6 and name HN   )(resid    6 and name HB#  )  1.8 0.0 2.4
assign (resid    7 and name HA   )(resid    8 and name HN   )  1.8 0.0 0.9
assign (resid    7 and name HN   )(resid    8 and name HN   )  1.8 0.0 2.7
assign (resid    7 and name HB#  )(resid    8 and name HN   )  1.8 0.0 3.7
assign (resid    7 and name HN   )(resid    9 and name HN   )  1.8 0.0 2.7
assign (resid    7 and name HN   )(resid    7 and name HB1  )  1.8 0.0 1.4
assign (resid    7 and name HN   )(resid    7 and name HB2  )  1.8 0.0 1.4 
assign (resid    7 and name HA   )(resid   24 and name HB2  )  1.8 0.0 2.7
assign (resid    7 and name HA   )(resid   24 and name HB1  )  1.8 0.0 2.7
assign (resid    7 and name HB1  )(resid   21 and name HA   )  1.8 0.0 1.4
assign (resid    7 and name HB2  )(resid   21 and name HA   )  1.8 0.0 1.4
assign (resid    7 and name HB1  )(resid   24 and name HB2  )  1.8 0.0 1.8
assign (resid    7 and name HB2  )(resid   24 and name HB1  )  1.8 0.0 2.7
assign (resid    8 and name HA   )(resid    9 and name HN   )  1.8 0.0 1.8
assign (resid    8 and name HN   )(resid    9 and name HN   )  1.8 0.0 1.4
assign (resid    8 and name HE2# )(resid    8 and name HG#  )  1.8 0.0 3.4
assign (resid    8 and name HN   )(resid    8 and name HB#  )  1.8 0.0 2.4
assign (resid    8 and name HN   )(resid    8 and name HG#  )  1.8 0.0 3.7
assign (resid    8 and name HE2# )(resid   21 and name HE2# )  1.8 0.0 4.7
assign (resid    9 and name HA   )(resid   10 and name HN   )  1.8 0.0 0.9
assign (resid    9 and name HN   )(resid   10 and name HN   )  1.8 0.0 2.7
assign (resid    9 and name HB1  )(resid   10 and name HN   )  1.8 0.0 1.4
assign (resid    9 and name HA   )(resid   11 and name HN   )  1.8 0.0 1.4
assign (resid    9 and name HB1  )(resid   14 and name HB1  )  1.8 0.0 2.7
assign (resid    9 and name HN   )(resid    9 and name HB1  )  1.8 0.0 1.4
assign (resid    9 and name HN   )(resid    9 and name HB2  )  1.8 0.0 0.9
assign (resid    9 and name HB1  )(resid   14 and name HA   )  1.8 0.0 2.7
assign (resid    9 and name HB1  )(resid   14 and name HB2  )  1.8 0.0 2.7
assign (resid    9 and name HB2  )(resid   14 and name HB2  )  1.8 0.0 1.4
assign (resid    9 and name HB2  )(resid   14 and name HB1  )  1.8 0.0 1.4
assign (resid   10 and name HA   )(resid   11 and name HN   )  1.8 0.0 1.4
assign (resid   10 and name HN   )(resid   11 and name HN   )  1.8 0.0 1.4
assign (resid   10 and name HB#  )(resid   11 and name HN   )  1.8 0.0 2.8
assign (resid   10 and name HN   )(resid   10 and name HB#  )  1.8 0.0 1.9
assign (resid   10 and name HN   )(resid   10 and name HG#  )  1.8 0.0 2.8
assign (resid   10 and name HE2# )(resid   10 and name HG#  )  1.8 0.0 3.8
assign (resid   11 and name HA   )(resid   12 and name HN   )  1.8 0.0 2.7
assign (resid   11 and name HN   )(resid   12 and name HN   )  1.8 0.0 2.7
assign (resid   11 and name HA   )(resid   13 and name HN   )  1.8 0.0 2.7
assign (resid   11 and name HN   )(resid   11 and name HB1  )  1.8 0.0 1.4
assign (resid   11 and name HN   )(resid   11 and name HB2  )  1.8 0.0 0.9
assign (resid   11 and name HB1  )(resid   33 and name HA   )  1.8 0.0 2.7
assign (resid   11 and name HB2  )(resid   33 and name HA   )  1.8 0.0 2.7
assign (resid   11 and name HN   )(resid   14 and name HB1  )  1.8 0.0 2.7
assign (resid   11 and name HN   )(resid   14 and name HB2  )  1.8 0.0 1.8
assign (resid   11 and name HB1  )(resid   12 and name HN   )  1.8 0.0 1.8
assign (resid   11 and name HB2  )(resid   12 and name HN   )  1.8 0.0 1.4
assign (resid   11 and name HB1  )(resid   13 and name HN   )  1.8 0.0 1.8
assign (resid   11 and name HB2  )(resid   13 and name HN   )  1.8 0.0 2.7
assign (resid   12 and name HA#  )(resid   13 and name HN   )  1.8 0.0 3.7
assign (resid   12 and name HN   )(resid   13 and name HN   )  1.8 0.0 1.4
assign (resid   12 and name HN   )(resid   14 and name HN   )  1.8 0.0 2.7
assign (resid   12 and name HN   )(resid   15 and name HN   )  1.8 0.0 2.7
assign (resid   13 and name HA   )(resid   14 and name HN   )  1.8 0.0 1.4
assign (resid   13 and name HB#  )(resid   14 and name HN   )  1.8 0.0 2.4
assign (resid   13 and name HN   )(resid   14 and name HN   )  1.8 0.0 1.4
assign (resid   13 and name HN   )(resid   15 and name HN   )  1.8 0.0 2.7
assign (resid   13 and name HN   )(resid   13 and name HB#  )  1.8 0.0 2.4
assign (resid   14 and name HA   )(resid   15 and name HN   )  1.8 0.0 1.4
assign (resid   14 and name HN   )(resid   15 and name HN   )  1.8 0.0 0.9
assign (resid   14 and name HN   )(resid   14 and name HB1  )  1.8 0.0 1.4
assign (resid   14 and name HN   )(resid   14 and name HB2  )  1.8 0.0 0.9
assign (resid   14 and name HB1  )(resid   15 and name HN   )  1.8 0.0 1.4
assign (resid   14 and name HB2  )(resid   15 and name HN   )  1.8 0.0 0.9
assign (resid   15 and name HA   )(resid   16 and name HN   )  1.8 0.0 2.7
assign (resid   15 and name HN   )(resid   15 and name HB#  )  1.8 0.0 1.9
assign (resid   15 and name HN   )(resid   15 and name HG#  )  1.8 0.0 1.9
assign (resid   16 and name HN   )(resid   16 and name HB#  )  1.8 0.0 2.4
assign (resid   16 and name HD2# )(resid   16 and name HB#  )  1.8 0.0 2.9
assign (resid   17 and name HA   )(resid   18 and name HN   )  1.8 0.0 0.9
assign (resid   17 and name HA   )(resid   19 and name HN   )  1.8 0.0 1.8
assign (resid   18 and name HA   )(resid   19 and name HN   )  1.8 0.0 1.4
assign (resid   18 and name HN   )(resid   19 and name HN   )  1.8 0.0 1.4
assign (resid   18 and name HB#  )(resid   19 and name HN   )  1.8 0.0 2.4
assign (resid   18 and name HA   )(resid   20 and name HN   )  1.8 0.0 1.8
assign (resid   18 and name HN   )(resid   20 and name HN   )  1.8 0.0 2.7
assign (resid   18 and name HA   )(resid   21 and name HN   )  1.8 0.0 1.8
assign (resid   18 and name HN   )(resid   18 and name HB#  )  1.8 0.0 1.9
assign (resid   18 and name HN   )(resid   18 and name HG#  )  1.8 0.0 3.7
assign (resid   19 and name HA   )(resid   20 and name HN   )  1.8 0.0 1.4
assign (resid   19 and name HN   )(resid   20 and name HN   )  1.8 0.0 1.4
assign (resid   19 and name HB#  )(resid   20 and name HN   )  1.8 0.0 2.4
assign (resid   19 and name HN   )(resid   21 and name HN   )  1.8 0.0 2.7
assign (resid   19 and name HN   )(resid   19 and name HB#  )  1.8 0.0 1.9
assign (resid   19 and name HE2# )(resid   19 and name HG#  )  1.8 0.0 3.4
assign (resid   20 and name HA   )(resid   21 and name HN   )  1.8 0.0 1.4
assign (resid   20 and name HN   )(resid   21 and name HN   )  1.8 0.0 1.4
assign (resid   20 and name HB#  )(resid   21 and name HN   )  1.8 0.0 3.7
assign (resid   20 and name HA   )(resid   23 and name HN   )  1.8 0.0 1.8
assign (resid   20 and name HB1  )(resid   24 and name HA   )  1.8 0.0 2.7
assign (resid   20 and name HB2  )(resid   24 and name HA   )  1.8 0.0 2.7
assign (resid   20 and name HB2  )(resid   24 and name HB2  )  1.8 0.0 2.7
assign (resid   20 and name HN   )(resid   20 and name HB1  )  1.8 0.0 1.4
assign (resid   20 and name HN   )(resid   20 and name HB2  )  1.8 0.0 1.8
assign (resid   20 and name HN   )(resid   21 and name HE2# )  1.8 0.0 3.7
assign (resid   21 and name HA   )(resid   22 and name HN   )  1.8 0.0 1.4
assign (resid   21 and name HN   )(resid   22 and name HN   )  1.8 0.0 1.4
assign (resid   21 and name HB#  )(resid   22 and name HN   )  1.8 0.0 2.8
assign (resid   21 and name HE2# )(resid   21 and name HB#  )  1.8 0.0 4.7
assign (resid   21 and name HN   )(resid   21 and name HB#  )  1.8 0.0 2.4
assign (resid   21 and name HN   )(resid   21 and name HG#  )  1.8 0.0 2.4
assign (resid   21 and name HN   )(resid   21 and name HE2# )  1.8 0.0 3.7
assign (resid   21 and name HE2# )(resid   21 and name HG#  )  1.8 0.0 3.4
assign (resid   22 and name HA   )(resid   23 and name HN   )  1.8 0.0 1.4
assign (resid   22 and name HN   )(resid   23 and name HN   )  1.8 0.0 1.4
assign (resid   22 and name HB#  )(resid   23 and name HN   )  1.8 0.0 2.8
assign (resid   22 and name HN   )(resid   22 and name HB#  )  1.8 0.0 2.4
assign (resid   22 and name HN   )(resid   22 and name HG#  )  1.8 0.0 2.4
assign (resid   23 and name HA   )(resid   24 and name HN   )  1.8 0.0 1.4
assign (resid   23 and name HN   )(resid   24 and name HN   )  1.8 0.0 1.8
assign (resid   23 and name HB#  )(resid   24 and name HN   )  1.8 0.0 3.7
assign (resid   23 and name HN   )(resid   23 and name HB#  )  1.8 0.0 2.4
!assign (resid   23 and name HB#  )(resid   40 and name HD2# )  1.8 0.0 3.4 ??
assign (resid   24 and name HA   )(resid   25 and name HN   )  1.8 0.0 1.4
assign (resid   24 and name HA   )(resid   26 and name HN   )  1.8 0.0 2.7
assign (resid   24 and name HN   )(resid   24 and name HB1  )  1.8 0.0 1.4
assign (resid   24 and name HN   )(resid   24 and name HB2  )  1.8 0.0 1.4
assign (resid   24 and name HB1  )(resid   25 and name HN   )  1.8 0.0 2.7
assign (resid   24 and name HB2  )(resid   25 and name HN   )  1.8 0.0 2.7
assign (resid   25 and name HA   )(resid   26 and name HN   )  1.8 0.0 1.8
assign (resid   25 and name HN   )(resid   26 and name HN   )  1.8 0.0 1.8
assign (resid   26 and name HB1  )(resid   30 and name HB1  )  1.8 0.0 1.8
assign (resid   26 and name HA   )(resid   30 and name HB2  )  1.8 0.0 2.7
assign (resid   26 and name HA   )(resid   37 and name HD#  )  1.8 0.0 3.7
assign (resid   26 and name HN   )(resid   26 and name HB2  )  1.8 0.0 0.9
assign (resid   26 and name HN   )(resid   26 and name HB1  )  1.8 0.0 1.8
assign (resid   26 and name HB1  )(resid   27 and name HD#  )  1.8 0.0 3.7
assign (resid   27 and name HA   )(resid   28 and name HN   )  1.8 0.0 0.9
assign (resid   27 and name HD#  )(resid   30 and name HA   )  1.8 0.0 3.7
assign (resid   27 and name HD#  )(resid   30 and name HB1  )  1.8 0.0 3.7
assign (resid   27 and name HD#  )(resid   30 and name HB2  )  1.8 0.0 3.7
assign (resid   28 and name HA   )(resid   29 and name HN   )  1.8 0.0 0.9
assign (resid   28 and name HN   )(resid   29 and name HN   )  1.8 0.0 2.7
assign (resid   28 and name HA   )(resid   30 and name HN   )  1.8 0.0 1.4
assign (resid   28 and name HN   )(resid   28 and name HB   )  1.8 0.0 1.4
assign (resid   28 and name HN   )(resid   28 and name HG2# )  1.8 0.0 2.9
assign (resid   28 and name HG2# )(resid   29 and name HN   )  1.8 0.0 2.9
assign (resid   29 and name HA#  )(resid   30 and name HN   )  1.8 0.0 2.4
assign (resid   29 and name HN   )(resid   30 and name HN   )  1.8 0.0 1.4
assign (resid   30 and name HA   )(resid   31 and name HN   )  1.8 0.0 0.9
assign (resid   30 and name HN   )(resid   31 and name HN   )  1.8 0.0 2.7
assign (resid   30 and name HA   )(resid   32 and name HN   )  1.8 0.0 1.4
assign (resid   30 and name HN   )(resid   30 and name HB1  )  1.8 0.0 0.9
assign (resid   30 and name HN   )(resid   30 and name HB2  )  1.8 0.0 0.9
assign (resid   30 and name HB2  )(resid   31 and name HN   )  1.8 0.0 2.7
assign (resid   31 and name HN   )(resid   32 and name HN   )  1.8 0.0 0.9
assign (resid   31 and name HB#  )(resid   32 and name HN   )  1.8 0.0 2.8
assign (resid   31 and name HN   )(resid   31 and name HB#  )  1.8 0.0 2.4
assign (resid   31 and name HD2# )(resid   31 and name HB#  )  1.8 0.0 2.9
assign (resid   32 and name HA   )(resid   33 and name HN   )  1.8 0.0 1.4
assign (resid   32 and name HN   )(resid   32 and name HB#  )  1.8 0.0 2.4
assign (resid   33 and name HA   )(resid   34 and name HN   )  1.8 0.0 1.4
assign (resid   33 and name HB#  )(resid   34 and name HN   )  1.8 0.0 2.4
assign (resid   33 and name HN   )(resid   33 and name HB#  )  1.8 0.0 2.8
assign (resid   33 and name HA   )(resid   36 and name HB1  )  1.8 0.0 2.7
assign (resid   33 and name HA   )(resid   36 and name HB2  )  1.8 0.0 2.7
assign (resid   34 and name HA   )(resid   35 and name HN   )  1.8 0.0 0.9
assign (resid   34 and name HN   )(resid   35 and name HN   )  1.8 0.0 1.8
assign (resid   34 and name HB#  )(resid   35 and name HN   )  1.8 0.0 3.7
assign (resid   34 and name HA   )(resid   36 and name HN   )  1.8 0.0 1.8
assign (resid   34 and name HN   )(resid   36 and name HN   )  1.8 0.0 2.7
assign (resid   34 and name HN   )(resid   34 and name HB#  )  1.8 0.0 2.4
assign (resid   35 and name HA   )(resid   36 and name HN   )  1.8 0.0 0.9
assign (resid   35 and name HN   )(resid   36 and name HN   )  1.8 0.0 0.9
assign (resid   35 and name HB#  )(resid   36 and name HN   )  1.8 0.0 2.8
assign (resid   35 and name HN   )(resid   35 and name HB#  )  1.8 0.0 2.4
assign (resid   35 and name HN   )(resid   35 and name HG#  )  1.8 0.0 2.8
assign (resid   36 and name HN   )(resid   36 and name HB1  )  1.8 0.0 0.9
assign (resid   36 and name HN   )(resid   36 and name HB2  )  1.8 0.0 0.9
assign (resid   36 and name HA   )(resid   37 and name HG#  )  1.8 0.0 3.7
assign (resid   37 and name HA   )(resid   38 and name HN   )  1.8 0.0 2.7
assign (resid   37 and name HD#  )(resid   38 and name HN   )  1.8 0.0 2.4
assign (resid   38 and name HA   )(resid   39 and name HN   )  1.8 0.0 0.9
assign (resid   38 and name HN   )(resid   39 and name HN   )  1.8 0.0 2.7
assign (resid   38 and name HB2  )(resid   39 and name HN   )  1.8 0.0 1.8
assign (resid   38 and name HN   )(resid   38 and name HB1  )  1.8 0.0 0.9
assign (resid   38 and name HN   )(resid   38 and name HB2  )  1.8 0.0 0.9
assign (resid   39 and name HA#  )(resid   40 and name HN   )  1.8 0.0 2.4
assign (resid   39 and name HN   )(resid   40 and name HN   )  1.8 0.0 1.4
assign (resid   40 and name HN   )(resid   40 and name HD2# )  1.8 0.0 3.7
assign (resid   40 and name HN   )(resid   40 and name HB#  )  1.8 0.0 2.4
assign (resid   40 and name HD2# )(resid   40 and name HB#  )  1.8 0.0 3.4
!assign (resid   41 and name HA   )(resid   42 and name HN   )  1.8 0.0 2.7
!assign (resid   41 and name HN   )(resid   42 and name HN   )  1.8 0.0 2.7
!assign (resid   42 and name HA   )(resid   43 and name HN   )  1.8 0.0 0.9
!assign (resid   42 and name HN   )(resid   43 and name HN   )  1.8 0.0 2.7
!assign (resid   42 and name HB#  )(resid   43 and name HN   )  1.8 0.0 2.4
!assign (resid   42 and name HA   )(resid   44 and name HN   )  1.8 0.0 2.7
!assign (resid   45 and name HB   )(resid   46 and name HN   )  1.8 0.0 2.7
!assign (resid   46 and name HA   )(resid   47 and name HN   )  1.8 0.0 2.7
scale      1c 100.
set messaage=on echo=on end

  Entry H atom name         Submitted Coord H atom name
    1   1H    GLN   1           HT2      GLN   1   8.132   1.795  -9.403
    2   2H    GLN   1           HT1      GLN   1   9.054   1.713 -10.827
    3   3H    GLN   1           HT3      GLN   1   7.393   1.376 -10.875
    4    HA   GLN   1           HA       GLN   1   7.644  -0.659  -9.738
    5   1HB   GLN   1           HB2      GLN   1   9.978  -0.225 -11.633
    6   2HB   GLN   1           HB1      GLN   1   9.199  -1.769 -11.279
    7   1HG   GLN   1           HG2      GLN   1   7.093  -0.078 -12.012
    8   2HG   GLN   1           HG1      GLN   1   8.388   0.314 -13.144
    9   1HE2  GLN   1          HE22      GLN   1   6.536  -2.594 -14.561
   10   2HE2  GLN   1          HE21      GLN   1   6.154  -0.983 -14.189
   11    H    ASN   2           HN       ASN   2  10.665   1.231  -9.720
   12    HA   ASN   2           HA       ASN   2  11.678  -0.469  -7.477
   13   1HB   ASN   2           HB2      ASN   2  13.853   0.587  -8.118
   14   2HB   ASN   2           HB1      ASN   2  13.091  -0.255  -9.468
   15   1HD2  ASN   2          HD22      ASN   2  13.187   3.858  -9.500
   16   2HD2  ASN   2          HD21      ASN   2  13.330   3.037  -8.022
   17    H    GLU   3           HN       GLU   3   9.673   1.906  -7.426
   18    HA   GLU   3           HA       GLU   3  10.993   3.301  -5.151
   19   1HB   GLU   3           HB2      GLU   3  10.199   4.405  -7.803
   20   2HB   GLU   3           HB1      GLU   3   9.854   5.408  -6.395
   21   1HG   GLU   3           HG2      GLU   3  12.496   4.294  -6.140
   22   2HG   GLU   3           HG1      GLU   3  12.345   5.083  -7.711
   23    H    GLY   4           HN       GLY   4   9.494   3.963  -3.579
   24   1HA   GLY   4           HA2      GLY   4   6.599   3.719  -4.234
   25   2HA   GLY   4           HA1      GLY   4   7.238   2.825  -2.855
   26    H    HIS   5           HN       HIS   5   6.392   3.913  -1.098
   27    HA   HIS   5           HA       HIS   5   7.399   6.633  -0.609
   28   1HB   HIS   5           HB2      HIS   5   4.744   7.092  -0.098
   29   2HB   HIS   5           HB1      HIS   5   5.552   7.562  -1.589
   30    HD1  HIS   5           HD1      HIS   5   2.890   5.368  -0.278
   31    HD2  HIS   5           HD2      HIS   5   5.171   5.605  -3.753
   32    HE1  HIS   5           HE1      HIS   5   1.731   3.914  -2.005
   33    H    GLU   6           HN       GLU   6   4.440   5.319   0.724
   34    HA   GLU   6           HA       GLU   6   5.783   4.121   3.050
   35   1HB   GLU   6           HB2      GLU   6   4.707   6.886   2.961
   36   2HB   GLU   6           HB1      GLU   6   4.268   5.944   4.386
   37   1HG   GLU   6           HG2      GLU   6   6.323   6.253   5.243
   38   2HG   GLU   6           HG1      GLU   6   7.038   5.486   3.824
   39    H    CYS   7           HN       CNP   7   4.460   2.258   2.705
   40    HA   CYS   7           HA       CNP   7   1.596   2.551   2.401
   41   1HB   CYS   7           HB2      CNP   7   2.429   0.797   1.171
   42   2HB   CYS   7           HB1      CNP   7   3.633   0.361   2.312
   43    H    GLN   8           HN       GLN   8   1.169   3.611   4.423
   44    HA   GLN   8           HA       GLN   8   1.616   2.073   6.907
   45   1HB   GLN   8           HB2      GLN   8   1.002   4.774   6.101
   46   2HB   GLN   8           HB1      GLN   8  -0.294   4.203   7.153
   47   1HG   GLN   8           HG2      GLN   8   1.649   5.296   8.360
   48   2HG   GLN   8           HG1      GLN   8   1.259   3.666   8.909
   49   1HE2  GLN   8          HE22      GLN   8   4.347   2.289   7.858
   50   2HE2  GLN   8          HE21      GLN   8   2.813   1.981   8.515
   51    H    CYS   9           HN       CCU   9  -0.006   1.390   4.292
   52    HA   CYS   9           HA       CCU   9  -2.746   1.332   4.659
   53   1HB   CYS   9           HB2      CCU   9  -0.864  -0.733   3.512
   54   2HB   CYS   9           HB1      CCU   9  -2.559  -0.564   3.153
   55    H    GLN  10           HN       GLN  10  -4.079   0.333   5.911
   56    HA   GLN  10           HA       GLN  10  -3.146  -1.927   7.644
   57   1HB   GLN  10           HB2      GLN  10  -5.351   0.133   8.060
   58   2HB   GLN  10           HB1      GLN  10  -4.861  -1.099   9.223
   59   1HG   GLN  10           HG2      GLN  10  -2.712  -0.090   9.528
   60   2HG   GLN  10           HG1      GLN  10  -2.943   0.976   8.141
   61   1HE2  GLN  10          HE22      GLN  10  -3.870   2.544  11.575
   62   2HE2  GLN  10          HE21      GLN  10  -2.618   1.451  11.226
   63    H    CYS  11           HN       CNP  11  -4.445  -1.520   4.819
   64    HA   CYS  11           HA       CNP  11  -7.087  -2.404   4.716
   65   1HB   CYS  11           HB2      CNP  11  -4.762  -3.142   2.918
   66   2HB   CYS  11           HB1      CNP  11  -6.440  -3.024   2.473
   67    H    GLY  12           HN       GLY  12  -6.949  -4.811   3.226
   68   1HA   GLY  12           HA2      GLY  12  -6.471  -6.764   5.415
   69   2HA   GLY  12           HA1      GLY  12  -7.483  -7.048   3.995
   70    H    SER  13           HN       SER  13  -5.352  -5.776   2.278
   71    HA   SER  13           HA       SER  13  -3.635  -8.199   2.063
   72   1HB   SER  13           HB2      SER  13  -4.981  -6.349   0.247
   73   2HB   SER  13           HB1      SER  13  -3.293  -6.591  -0.191
   74    HG   SER  13           HG       SER  13  -5.387  -8.251  -0.479
   75    H    CYS  14           HN       CCU  14  -3.505  -5.183   3.378
   76    HA   CYS  14           HA       CCU  14  -0.680  -4.690   2.700
   77   1HB   CYS  14           HB2      CCU  14  -3.043  -3.162   3.630
   78   2HB   CYS  14           HB1      CCU  14  -1.467  -2.590   4.102
   79    H    LYS  15           HN       LYS  15  -2.903  -5.272   5.228
   80    HA   LYS  15           HA       LYS  15  -1.051  -5.038   7.459
   81   1HB   LYS  15           HB2      LYS  15  -3.855  -5.508   6.933
   82   2HB   LYS  15           HB1      LYS  15  -3.270  -6.670   8.124
   83   1HG   LYS  15           HG2      LYS  15  -2.098  -4.248   8.885
   84   2HG   LYS  15           HG1      LYS  15  -3.746  -3.816   8.425
   85   1HD   LYS  15           HD2      LYS  15  -3.865  -6.254   9.906
   86   2HD   LYS  15           HD1      LYS  15  -2.866  -5.118  10.814
   87   1HE   LYS  15           HE2      LYS  15  -4.662  -3.397  10.593
   88   2HE   LYS  15           HE1      LYS  15  -5.677  -4.603   9.776
   89   1HZ   LYS  15           HZ1      LYS  15  -4.389  -5.365  12.292
   90   2HZ   LYS  15           HZ3      LYS  15  -5.727  -4.328  12.383
   91   3HZ   LYS  15           HZ2      LYS  15  -5.885  -5.853  11.651
   92    H    ASN  16           HN       ASN  16  -1.931  -7.556   5.211
   93    HA   ASN  16           HA       ASN  16  -0.705  -9.683   6.884
   94   1HB   ASN  16           HB2      ASN  16  -2.687  -9.431   4.794
   95   2HB   ASN  16           HB1      ASN  16  -1.465 -10.610   4.316
   96   1HD2  ASN  16          HD22      ASN  16  -4.230 -11.923   6.748
   97   2HD2  ASN  16          HD21      ASN  16  -4.396 -10.720   5.562
   98    H    ASN  17           HN       ASN  17  -0.363  -8.417   3.543
   99    HA   ASN  17           HA       ASN  17   2.325  -9.634   3.327
  100   1HB   ASN  17           HB2      ASN  17   0.170  -8.822   1.615
  101   2HB   ASN  17           HB1      ASN  17   1.630  -7.967   1.115
  102   1HD2  ASN  17          HD22      ASN  17   2.064 -11.035  -0.740
  103   2HD2  ASN  17          HD21      ASN  17   1.361  -9.495  -0.854
  104    H    GLU  18           HN       GLU  18   3.550  -8.325   4.819
  105    HA   GLU  18           HA       GLU  18   3.573  -5.400   4.497
  106   1HB   GLU  18           HB2      GLU  18   4.702  -7.477   6.320
  107   2HB   GLU  18           HB1      GLU  18   5.561  -5.940   6.226
  108   1HG   GLU  18           HG2      GLU  18   3.490  -4.728   6.761
  109   2HG   GLU  18           HG1      GLU  18   2.603  -6.251   6.818
  110    H    GLN  19           HN       GLN  19   4.756  -7.729   2.604
  111    HA   GLN  19           HA       GLN  19   7.547  -6.972   2.339
  112   1HB   GLN  19           HB2      GLN  19   5.548  -8.721   1.001
  113   2HB   GLN  19           HB1      GLN  19   6.931  -8.227   0.024
  114   1HG   GLN  19           HG2      GLN  19   8.477  -9.094   1.701
  115   2HG   GLN  19           HG1      GLN  19   7.132  -9.496   2.770
  116   1HE2  GLN  19          HE22      GLN  19   7.534 -11.743  -0.663
  117   2HE2  GLN  19          HE21      GLN  19   7.970 -10.103  -0.700
  118    H    CYS  20           HN       CCU  20   4.761  -5.365   1.617
  119    HA   CYS  20           HA       CCU  20   6.017  -3.873  -0.652
  120   1HB   CYS  20           HB2      CCU  20   3.695  -3.468  -1.351
  121   2HB   CYS  20           HB1      CCU  20   3.982  -5.195  -1.191
  122    H    GLN  21           HN       GLN  21   5.870  -3.593   2.501
  123    HA   GLN  21           HA       GLN  21   4.418  -1.116   2.921
  124   1HB   GLN  21           HB2      GLN  21   6.538  -2.589   4.515
  125   2HB   GLN  21           HB1      GLN  21   5.574  -1.249   5.138
  126   1HG   GLN  21           HG2      GLN  21   4.272  -3.700   3.954
  127   2HG   GLN  21           HG1      GLN  21   4.744  -3.639   5.653
  128   1HE2  GLN  21          HE22      GLN  21   1.216  -2.206   4.910
  129   2HE2  GLN  21          HE21      GLN  21   1.988  -3.535   4.190
  130    H    LYS  22           HN       LYS  22   7.151  -1.686   1.209
  131    HA   LYS  22           HA       LYS  22   8.252   1.034   1.799
  132   1HB   LYS  22           HB2      LYS  22   9.703  -1.544   1.112
  133   2HB   LYS  22           HB1      LYS  22  10.484   0.026   1.303
  134   1HG   LYS  22           HG2      LYS  22   9.441   0.099   3.639
  135   2HG   LYS  22           HG1      LYS  22   9.063  -1.609   3.411
  136   1HD   LYS  22           HD2      LYS  22  11.558  -1.890   2.807
  137   2HD   LYS  22           HD1      LYS  22  11.777  -0.294   3.526
  138   1HE   LYS  22           HE2      LYS  22  10.525  -1.242   5.582
  139   2HE   LYS  22           HE1      LYS  22  10.841  -2.836   4.869
  140   1HZ   LYS  22           HZ2      LYS  22  13.021  -0.871   5.002
  141   2HZ   LYS  22           HZ1      LYS  22  12.612  -1.728   6.411
  142   3HZ   LYS  22           HZ3      LYS  22  13.099  -2.568   5.020
  143    H    SER  23           HN       SER  23   6.574  -0.687  -0.376
  144    HA   SER  23           HA       SER  23   7.387   1.022  -2.622
  145   1HB   SER  23           HB2      SER  23   7.705  -1.993  -2.692
  146   2HB   SER  23           HB1      SER  23   7.969  -0.908  -4.054
  147    HG   SER  23           HG       SER  23   9.882  -0.554  -3.284
  148    H    CYS  24           HN       CNP  24   4.896   0.687  -1.154
  149    HA   CYS  24           HA       CNP  24   3.124  -1.032  -2.692
  150   1HB   CYS  24           HB2      CNP  24   1.807  -0.552  -0.859
  151   2HB   CYS  24           HB1      CNP  24   3.278   0.060  -0.217
  152    H    SER  25           HN       SER  25   2.178  -0.398  -4.609
  153    HA   SER  25           HA       SER  25   2.721   2.289  -5.660
  154   1HB   SER  25           HB2      SER  25   1.522  -0.287  -6.648
  155   2HB   SER  25           HB1      SER  25   1.372   1.179  -7.613
  156    HG   SER  25           HG       SER  25   3.495  -0.440  -7.272
  157    H    CYS  26           HN       CCU  26   1.126   2.916  -3.605
  158    HA   CYS  26           HA       CCU  26  -1.602   3.256  -4.796
  159   1HB   CYS  26           HB2      CCU  26  -0.716   3.103  -1.902
  160   2HB   CYS  26           HB1      CCU  26  -2.374   3.195  -2.479
  161    HA   PRO  27           HA       PRO  27  -0.800   7.580  -4.359
  162   1HB   PRO  27           HB2      PRO  27  -3.360   8.483  -4.658
  163   2HB   PRO  27           HB1      PRO  27  -2.405   7.844  -6.009
  164   1HG   PRO  27           HG2      PRO  27  -4.632   6.607  -4.526
  165   2HG   PRO  27           HG1      PRO  27  -4.100   6.350  -6.192
  166   1HD   PRO  27           HD2      PRO  27  -3.595   4.673  -3.990
  167   2HD   PRO  27           HD1      PRO  27  -2.841   4.573  -5.595
  168    H    THR  28           HN       THR  28  -2.252   9.505  -3.120
  169    HA   THR  28           HA       THR  28  -2.238   8.614  -0.297
  170    HB   THR  28           HB       THR  28  -1.053  10.668  -0.939
  171    HG1  THR  28           HG1      THR  28  -1.735  11.637   0.791
  172   1HG2  THR  28          HG22      THR  28  -3.358  11.014  -2.596
  173   2HG2  THR  28          HG21      THR  28  -3.227  12.414  -1.532
  174   3HG2  THR  28          HG23      THR  28  -1.876  11.968  -2.574
  175    H    GLY  29           HN       GLY  29  -4.279   7.513  -1.750
  176   1HA   GLY  29           HA2      GLY  29  -6.641   8.704  -0.398
  177   2HA   GLY  29           HA1      GLY  29  -6.757   8.302  -2.118
  178    H    CYS  30           HN       CCU  30  -4.638   6.340  -0.293
  179    HA   CYS  30           HA       CCU  30  -6.387   3.995  -0.709
  180   1HB   CYS  30           HB2      CCU  30  -3.831   4.342  -1.061
  181   2HB   CYS  30           HB1      CCU  30  -3.715   4.044   0.669
  182    H    ASN  31           HN       ASN  31  -7.738   5.448   1.060
  183    HA   ASN  31           HA       ASN  31  -6.992   4.576   3.812
  184   1HB   ASN  31           HB2      ASN  31  -8.071   6.899   2.647
  185   2HB   ASN  31           HB1      ASN  31  -9.404   6.172   3.546
  186   1HD2  ASN  31          HD22      ASN  31  -6.666   8.169   5.608
  187   2HD2  ASN  31          HD21      ASN  31  -6.957   8.360   3.947
  188    H    SER  32           HN       SER  32  -8.893   3.532   1.226
  189    HA   SER  32           HA       SER  32 -10.947   2.270   2.994
  190   1HB   SER  32           HB2      SER  32 -10.712   2.647  -0.008
  191   2HB   SER  32           HB1      SER  32 -12.074   1.868   0.792
  192    HG   SER  32           HG       SER  32 -12.819   3.786   1.162
  193    H    ASP  33           HN       ASP  33 -11.398  -0.050   2.636
  194    HA   ASP  33           HA       ASP  33  -8.909  -1.570   2.088
  195   1HB   ASP  33           HB2      ASP  33 -11.589  -2.135   3.368
  196   2HB   ASP  33           HB1      ASP  33 -10.433  -3.427   3.042
  197    H    ASP  34           HN       ASP  34 -11.286  -0.438   0.191
  198    HA   ASP  34           HA       ASP  34 -11.142  -2.813  -1.611
  199   1HB   ASP  34           HB2      ASP  34 -13.424  -1.742  -0.238
  200   2HB   ASP  34           HB1      ASP  34 -13.638  -1.461  -1.967
  201    H    LYS  35           HN       LYS  35  -9.547  -0.548  -1.627
  202    HA   LYS  35           HA       LYS  35  -9.938   0.372  -4.366
  203   1HB   LYS  35           HB2      LYS  35 -11.072   1.839  -2.245
  204   2HB   LYS  35           HB1      LYS  35  -9.583   2.698  -2.637
  205   1HG   LYS  35           HG2      LYS  35 -10.274   2.686  -5.046
  206   2HG   LYS  35           HG1      LYS  35 -11.814   1.977  -4.558
  207   1HD   LYS  35           HD2      LYS  35 -12.234   3.932  -3.091
  208   2HD   LYS  35           HD1      LYS  35 -10.716   4.649  -3.632
  209   1HE   LYS  35           HE2      LYS  35 -11.686   5.428  -5.528
  210   2HE   LYS  35           HE1      LYS  35 -12.370   3.831  -5.895
  211   1HZ   LYS  35           HZ2      LYS  35 -13.451   5.556  -3.744
  212   2HZ   LYS  35           HZ1      LYS  35 -14.022   5.651  -5.341
  213   3HZ   LYS  35           HZ3      LYS  35 -14.179   4.204  -4.471
  214    H    CYS  36           HN       CCU  36  -8.121  -1.153  -2.843
  215    HA   CYS  36           HA       CCU  36  -5.683   0.566  -2.649
  216   1HB   CYS  36           HB2      CCU  36  -6.470  -0.698  -0.689
  217   2HB   CYS  36           HB1      CCU  36  -6.394  -2.193  -1.611
  218    HA   PRO  37           HA       PRO  37  -4.711  -1.820  -6.403
  219   1HB   PRO  37           HB2      PRO  37  -3.357   0.200  -7.647
  220   2HB   PRO  37           HB1      PRO  37  -5.124   0.056  -7.702
  221   1HG   PRO  37           HG2      PRO  37  -3.435   1.920  -6.167
  222   2HG   PRO  37           HG1      PRO  37  -5.089   2.116  -6.758
  223   1HD   PRO  37           HD2      PRO  37  -4.306   1.501  -4.124
  224   2HD   PRO  37           HD1      PRO  37  -5.953   1.440  -4.786
  225    H    CYS  38           HN       CCU  38  -3.312  -2.244  -4.034
  226    HA   CYS  38           HA       CCU  38  -0.511  -1.436  -4.236
  227   1HB   CYS  38           HB2      CCU  38  -2.179  -2.081  -2.261
  228   2HB   CYS  38           HB1      CCU  38  -1.520  -3.680  -2.548
  229    H    GLY  39           HN       GLY  39   0.782  -3.757  -3.540
  230   1HA   GLY  39           HA2      GLY  39   1.283  -5.012  -6.056
  231   2HA   GLY  39           HA1      GLY  39   1.847  -5.619  -4.498
  232    H    ASN  40           HN       ASN  40  -1.005  -5.699  -3.509
  233    HA   ASN  40           HA       ASN  40  -2.217  -7.812  -5.198
  234   1HB   ASN  40           HB2      ASN  40  -0.382  -8.667  -3.533
  235   2HB   ASN  40           HB1      ASN  40  -1.618  -8.392  -2.304
  236   1HD2  ASN  40          HD22      ASN  40  -2.320 -11.284  -5.153
  237   2HD2  ASN  40          HD21      ASN  40  -1.300  -9.982  -5.535
   
  No H/Q in entry =         237