*HEADER   METALLOTHIONEIN                         08-JUL-97   1AOO    
*TITLE    AG-SUBSTITUTED METALLOTHIONEIN FROM SACCHAROMYCES           
*TITLE   2 CEREVISIAE, NMR, MINIMIZED AVERAGE STRUCTURE               
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: AG-METALLOTHIONEIN;                              
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 SYNONYM: AG-MT;                                            
*COMPND  5 BIOLOGICAL_UNIT: MONOMER;                                  
*COMPND  6 OTHER_DETAILS: AG(I) SUBSTITUTED                           
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE;             
*SOURCE  3 ORGANISM_COMMON: BAKER'S YEAST;                            
*SOURCE  4 STRAIN: 301N                                               
*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 1AOO    0                                      
 
!NOE data for Ag-MT
remarks this is a hybrid of noeSN.tbl and my AG-AG,SG-SG,AG-SG noe's
remarks The distance calibration is according to Gronenborn Paper.
set message=off echo=off end
!
class     1a
assign (resid   20 and name AG   )(resid    7 and name SG   )  2.50 0.0 0.0
assign (resid   30 and name AG   )(resid   11 and name SG   )  2.50 0.0 0.0
assign (resid   38 and name AG   )(resid   14 and name SG   )  2.50 0.0 0.0
!assign (resid   49 and name AG   )(resid   14 and name SG   )  2.50 0.0 0.2
!assign (resid   50 and name AG   )(resid   26 and name SG   )  2.50 0.0 0.2
assign (resid    9 and name AG   )(resid    7 and name SG   )  2.50 0.2 0.2 
assign (resid    9 and name AG   )(resid   24 and name SG   )  2.50 0.2 0.2 
assign (resid   14 and name AG   )(resid   11 and name SG   )  2.50 0.2 0.2 
assign (resid   14 and name AG   )(resid   36 and name SG   )  2.50 0.2 0.2
assign (resid   26 and name AG   )(resid   24 and name SG   )  2.50 0.2 0.2
assign (resid   26 and name AG   )(resid   38 and name SG   )  2.50 0.2 0.2
assign (resid   36 and name AG   )(resid   30 and name SG   )  2.50 0.2 0.2 
assign (resid   36 and name AG   )(resid   26 and name SG   )  2.50 0.2 0.2 
scale     1a 500.
!
class     1b
assign (resid    7 and name SG   )(resid   20 and name SG   )  5.0 0.0 0.0!t?
assign (resid    7 and name SG   )(resid    9 and name SG   )  4.33 0.45 0.45
assign (resid    9 and name SG   )(resid   24 and name SG   )  4.33 0.45 0.45
assign (resid    7 and name SG   )(resid   24 and name SG   )  4.33 0.45 0.45
assign (resid   24 and name SG   )(resid   38 and name SG   )  4.33 0.45 0.45
assign (resid   38 and name SG   )(resid   14 and name SG   )  4.33 0.45 0.45
assign (resid   14 and name SG   )(resid   36 and name SG   )  4.33 0.45 0.45
assign (resid   11 and name SG   )(resid   14 and name SG   )  4.33 0.45 0.45
assign (resid   11 and name SG   )(resid   30 and name SG   )  5.0 0.0 0.0!t?
assign (resid   11 and name SG   )(resid   36 and name SG   )  4.33 0.45 0.45
assign (resid   30 and name SG   )(resid   26 and name SG   )  4.33 0.45 0.45 
assign (resid   30 and name SG   )(resid   36 and name SG   )  4.33 0.45 0.45
assign (resid   26 and name SG   )(resid   38 and name SG   )  4.33 0.45 0.45
assign (resid   26 and name SG   )(resid   36 and name SG   )  4.33 0.45 0.45
assign (resid   26 and name SG   )(resid   24 and name SG   )  4.33 0.45 0.45
assign (resid   20 and name AG   )(resid    9 and name AG   )  3.22 0.42 0.42
assign (resid    9 and name AG   )(resid   26 and name AG   )  3.22 0.42 0.42
assign (resid   26 and name AG   )(resid   38 and name AG   )  3.22 0.42 0.42
assign (resid   38 and name AG   )(resid   14 and name AG   )  3.22 0.42 0.42
assign (resid   14 and name AG   )(resid   30 and name AG   )  3.22 0.42 0.42
assign (resid   30 and name AG   )(resid   36 and name AG   )  3.22 0.42 0.42
assign (resid   36 and name AG   )(resid   14 and name AG   )  3.22 0.42 0.42
assign (resid   36 and name AG   )(resid   26 and name AG   )  3.22 0.42 0.42
scale     1b 1000.
!
class     1c
assign (resid   20 and name AG   )(resid   30 and name AG   )  2.3 0.0 20.0 
assign (resid   20 and name AG   )(resid   26 and name AG   )  2.3 0.0 20.0
assign (resid   20 and name AG   )(resid   14 and name AG   )  2.3 0.0 20.0
assign (resid   20 and name AG   )(resid   36 and name AG   )  2.3 0.0 20.0
assign (resid   20 and name AG   )(resid   38 and name AG   )  2.3 0.0 20.0
!assign (resid   20 and name AG   )(resid    9 and name AG   )  2.3 0.0 20.0
assign (resid   30 and name AG   )(resid   26 and name AG   )  2.3 0.0 20.0
!assign (resid   30 and name AG   )(resid   14 and name AG   )  2.3 0.0 20.0
!assign (resid   30 and name AG   )(resid   36 and name AG   )  2.3 0.0 20.0
assign (resid   30 and name AG   )(resid   38 and name AG   )  2.3 0.0 20.0
assign (resid   30 and name AG   )(resid    9 and name AG   )  2.3 0.0 20.0
assign (resid   26 and name AG   )(resid   14 and name AG   )  2.3 0.0 20.0
!assign (resid   26 and name AG   )(resid   36 and name AG   )  2.3 0.0 20.0
!assign (resid   26 and name AG   )(resid   38 and name AG   )  2.3 0.0 20.0
!assign (resid   26 and name AG   )(resid    9 and name AG   )  2.3 0.0 20.0
!assign (resid   14 and name AG   )(resid   36 and name AG   )  2.3 0.0 20.0
!assign (resid   14 and name AG   )(resid   38 and name AG   )  2.3 0.0 20.0 
assign (resid   14 and name AG   )(resid    9 and name AG   )  2.3 0.0 20.0
assign (resid   36 and name AG   )(resid   38 and name AG   )  2.3 0.0 20.0
assign (resid   36 and name AG   )(resid    9 and name AG   )  2.3 0.0 20.0
assign (resid   38 and name AG   )(resid    9 and name AG   )  2.3 0.0 20.0
!
assign (resid    1 and name HA   )(resid    2 and name HN   )  1.8 0.0 1.8
assign (resid    1 and name HT*  )(resid    2 and name HN   )  1.8 0.0 2.8
assign (resid    2 and name HA   )(resid    3 and name HN   )  1.8 0.0 1.4
assign (resid    2 and name HB#  )(resid    3 and name HN   )  1.8 0.0 2.4
assign (resid    2 and name HN   )(resid    2 and name HB#  )  1.8 0.0 2.4
assign (resid    2 and name HD2# )(resid    2 and name HB#  )  1.8 0.0 3.4
assign (resid    3 and name HA   )(resid    4 and name HN   )  1.8 0.0 0.9
assign (resid    3 and name HA   )(resid    5 and name HE1  )  1.8 0.0 1.8
assign (resid    3 and name HN   )(resid    4 and name HN   )  1.8 0.0 1.8
assign (resid    3 and name HA   )(resid    5 and name HD2  )  1.8 0.0 1.8
assign (resid    3 and name HN   )(resid    3 and name HB#  )  1.8 0.0 1.9
assign (resid    3 and name HN   )(resid    3 and name HG#  )  1.8 0.0 2.4
assign (resid    3 and name HG#  )(resid    4 and name HN   )  1.8 0.0 2.4
assign (resid    4 and name HA#  )(resid    5 and name HN   )  1.8 0.0 1.9
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 1.9
assign (resid    5 and name HD2  )(resid   28 and name HG2# )  1.8 0.0 4.2
assign (resid    5 and name HE1  )(resid   28 and name HG2# )  1.8 0.0 4.2
assign (resid    5 and name HE1  )(resid   26 and name HB2  )  1.8 0.0 1.8
assign (resid    5 and name HE1  )(resid    8 and name HN   )  1.8 0.0 2.7
assign (resid    5 and name HD2  )(resid    8 and name HN   )  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 HB1  )  1.8 0.0 1.8
assign (resid    5 and name HE1  )(resid   26 and name HN   )  1.8 0.0 2.7
assign (resid    5 and name HN   )(resid   23 and name HA   )  1.8 0.0 2.7
assign (resid    5 and name HN   )(resid    5 and name HB#  )  1.8 0.0 2.4
assign (resid    5 and name HD2  )(resid    5 and name HB#  )  1.8 0.0 1.9
assign (resid    6 and name HA   )(resid    7 and name HN   )  1.8 0.0 1.8
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 2.4
assign (resid    6 and name HN   )(resid    6 and name HG#  )  1.8 0.0 2.4
assign (resid    6 and name HB#  )(resid    8 and name HE2# )  1.8 0.0 3.8
assign (resid    7 and name HN   )(resid    6 and name HG#  )  1.8 0.0 2.8
assign (resid    7 and name HN   )(resid    6 and name HB#  )  1.8 0.0 1.9
assign (resid    7 and name HN   )(resid   21 and name HA   )  1.8 0.0 2.7
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 HB1  )(resid    8 and name HN   )  1.8 0.0 2.7
assign (resid    7 and name HB2  )(resid    8 and name HN   )  1.8 0.0 2.7
assign (resid    7 and name HB1  )(resid   21 and name HA   )  1.8 0.0 0.9
assign (resid    7 and name HB1  )(resid    7 and name HN   )  1.8 0.0 0.9
assign (resid    7 and name HB2  )(resid    7 and name HN   )  1.8 0.0 0.9
assign (resid    8 and name HA   )(resid    9 and name HN   )  1.8 0.0 2.7
assign (resid    8 and name HN   )(resid    9 and name HN   )  1.8 0.0 0.9
assign (resid    8 and name HB#  )(resid    9 and name HN   )  1.8 0.0 2.4
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 2.4
assign (resid    8 and name HE2# )(resid    8 and name HG#  )  1.8 0.0 3.4
assign (resid    8 and name HE2# )(resid   28 and name HG2# )  1.8 0.0 3.8
assign (resid    8 and name HN   )(resid    9 and name HB2  )  1.8 0.0 2.7
assign (resid    9 and name HA   )(resid   10 and name HN   )  1.8 0.0 1.4
assign (resid    9 and name HN   )(resid   14 and name HB2  )  1.8 0.0 1.8
assign (resid    9 and name HN   )(resid   14 and name HB1  )  1.8 0.0 2.7
assign (resid    9 and name HB2  )(resid   14 and name HB1  )  1.8 0.0 1.8
assign (resid    9 and name HB2  )(resid   14 and name HB2  )  1.8 0.0 1.4
assign (resid    9 and name HB2  )(resid    9 and name HN   )  1.8 0.0 0.9
assign (resid    9 and name HB1  )(resid    9 and name HN   )  1.8 0.0 1.8
assign (resid   10 and name HA   )(resid   11 and name HN   )  1.8 0.0 1.4
assign (resid   10 and name HE2# )(resid   10 and name HG#  )  1.8 0.0 3.4
assign (resid   10 and name HN   )(resid   10 and name HB#  )  1.8 0.0 2.4
assign (resid   10 and name HN   )(resid   10 and name HG#  )  1.8 0.0 2.4
assign (resid   10 and name HE2# )(resid   10 and name HA   )  1.8 0.0 3.7
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 HA   )(resid   12 and name HN   )  1.8 0.0 0.9
assign (resid   11 and name HA   )(resid   13 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 HB2  )(resid   12 and name HN   )  1.8 0.0 1.4
assign (resid   11 and name HB2  )(resid   13 and name HN   )  1.8 0.0 2.7
assign (resid   11 and name HB2  )(resid   14 and name HN   )  1.8 0.0 2.7
assign (resid   12 and name HA#  )(resid   13 and name HN   )  1.8 0.0 2.4
assign (resid   12 and name HA#  )(resid   14 and name HN   )  1.8 0.0 2.8
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 HD#  )  1.8 0.0 3.7
assign (resid   12 and name HN   )(resid   15 and name HG#  )  1.8 0.0 3.7
assign (resid   12 and name HN   )(resid   15 and name HB#  )  1.8 0.0 3.7
assign (resid   13 and name HA   )(resid   14 and name HN   )  1.8 0.0 1.8
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 HB#  )(resid   14 and name HN   )  1.8 0.0 3.7
assign (resid   14 and name HA   )(resid   16 and name HN   )  1.8 0.0 2.7
assign (resid   14 and name HN   )(resid   15 and name HN   )  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   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   15 and name HA   )(resid   16 and name HN   )  1.8 0.0 2.7
assign (resid   15 and name HN   )(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   15 and name HE#  )(resid   16 and name HD2# )  1.8 0.0 3.4
assign (resid   15 and name HG#  )(resid   16 and name HD2# )  1.8 0.0 4.7
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 1.4
assign (resid   17 and name HN   )(resid   18 and name HN   )  1.8 0.0 2.7
assign (resid   17 and name HB#  )(resid   18 and name HN   )  1.8 0.0 3.7
assign (resid   16 and name HD2# )(resid   16 and name HB#  )  1.8 0.0 2.9
assign (resid   18 and name HA   )(resid   19 and name HN   )  1.8 0.0 1.4
assign (resid   18 and name HA   )(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 1.4
assign (resid   18 and name HN   )(resid   19 and name HN   )  1.8 0.0 1.4
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 1.9
assign (resid   18 and name HA   )(resid   21 and name HG#  )  1.8 0.0 1.9
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 0.9
assign (resid   19 and name HN   )(resid   21 and name HN   )  1.8 0.0 2.7
assign (resid   19 and name HB#  )(resid   20 and name HN   )  1.8 0.0 1.9
assign (resid   19 and name HE2# )(resid   19 and name HG#  )  1.8 0.0 2.9
assign (resid   19 and name HN   )(resid   19 and name HB#  )  1.8 0.0 1.9
assign (resid   19 and name HN   )(resid   19 and name HG#  )  1.8 0.0 2.4
assign (resid   20 and name HA   )(resid   21 and name HN   )  1.8 0.0 2.7
assign (resid   20 and name HA   )(resid   23 and name HN   )  1.8 0.0 2.7
assign (resid   20 and name HN   )(resid   21 and name HN   )  1.8 0.0 1.4
assign (resid   20 and name HN   )(resid   22 and name HN   )  1.8 0.0 2.7
assign (resid   20 and name HN   )(resid   20 and name HB1  )  1.8 0.0 0.9
assign (resid   20 and name HN   )(resid   20 and name HB2  )  1.8 0.0 1.8
assign (resid   21 and name HA   )(resid   22 and name HN   )  1.8 0.0 1.8
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 2.4
assign (resid   21 and name HE2# )(resid   21 and name HG#  )  1.8 0.0 3.4
assign (resid   21 and name HE2# )(resid   21 and name HA   )  1.8 0.0 3.7
assign (resid   21 and name HN   )(resid   22 and name HD#  )  1.8 0.0 3.7
assign (resid   21 and name HN   )(resid   21 and name HB#  )  1.8 0.0 1.9
assign (resid   21 and name HN   )(resid   21 and name HG#  )  1.8 0.0 1.9
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 0.9
assign (resid   22 and name HB#  )(resid   23 and name HN   )  1.8 0.0 2.4
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 1.9
assign (resid   23 and name HA   )(resid   24 and name HN   )  1.8 0.0 0.9
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 2.8
assign (resid   23 and name HB#  )(resid   40 and name HD2# )  1.8 0.0 3.8
assign (resid   23 and name HN   )(resid   23 and name HB#  )  1.8 0.0 1.9
assign (resid   24 and name HA   )(resid   25 and name HN   )  1.8 0.0 0.9
assign (resid   24 and name HA   )(resid   26 and name HN   )  1.8 0.0 1.8
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   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 1.4
assign (resid   25 and name HB#  )(resid   26 and name HN   )  1.8 0.0 3.7
assign (resid   25 and name HN   )(resid   25 and name HB#  )  1.8 0.0 2.4
assign (resid   26 and name HN   )(resid   26 and name HB1  )  1.8 0.0 1.4
assign (resid   26 and name HN   )(resid   26 and name HB2  )  1.8 0.0 0.9
assign (resid   26 and name HN   )(resid   27 and name HD#  )  1.8 0.0 2.8
assign (resid   26 and name HB1  )(resid   30 and name HN   )  1.8 0.0 1.8
assign (resid   27 and name HA   )(resid   28 and name HN   )  1.8 0.0 0.9
assign (resid   27 and name HA   )(resid   29 and name HN   )  1.8 0.0 2.7
assign (resid   27 and name HA   )(resid   28 and name HA   )  1.8 0.0 2.7
assign (resid   27 and name HA   )(resid   28 and name HG2# )  1.8 0.0 3.7
assign (resid   27 and name HB#  )(resid   28 and name HN   )  1.8 0.0 2.4
assign (resid   27 and name HG#  )(resid   28 and name HN   )  1.8 0.0 3.7
assign (resid   27 and name HD#  )(resid   30 and name HN   )  1.8 0.0 3.7
assign (resid   27 and name HD#  )(resid   30 and name HB#  )  1.8 0.0 4.7
assign (resid   27 and name HG#  )(resid   30 and name HN   )  1.8 0.0 3.7
assign (resid   27 and name HB#  )(resid   30 and name HN   )  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 HA   )(resid   30 and name HN   )  1.8 0.0 1.4
assign (resid   28 and name HN   )(resid   29 and name HN   )  1.8 0.0 2.7
assign (resid   28 and name HN   )(resid   30 and name HN   )  1.8 0.0 2.7
assign (resid   28 and name HG2# )(resid   30 and name HN   )  1.8 0.0 4.2
assign (resid   28 and name HG2# )(resid   29 and name HN   )  1.8 0.0 3.3
assign (resid   28 and name HN   )(resid   28 and name HB   )  1.8 0.0 1.8
assign (resid   28 and name HN   )(resid   28 and name HG2# )  1.8 0.0 3.3
assign (resid   29 and name HA#  )(resid   30 and name HN   )  1.8 0.0 2.4
assign (resid   29 and name HA#  )(resid   31 and name HD2# )  1.8 0.0 3.8
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 HA   )(resid   32 and name HN   )  1.8 0.0 2.7
assign (resid   30 and name HN   )(resid   31 and name HN   )  1.8 0.0 2.7
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 1.9
assign (resid   31 and name HN   )(resid   32 and name HB#  )  1.8 0.0 3.7
assign (resid   31 and name HN   )(resid   31 and name HD2# )  1.8 0.0 3.7
assign (resid   31 and name HB#  )(resid   31 and name HD2# )  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 HA   )(resid   34 and name HN   )  1.8 0.0 2.7
assign (resid   32 and name HN   )(resid   33 and name HN   )  1.8 0.0 2.7
assign (resid   32 and name HB#  )(resid   33 and name HN   )  1.8 0.0 2.8
assign (resid   32 and name HB#  )(resid   34 and name HN   )  1.8 0.0 3.7
assign (resid   32 and name HN   )(resid   32 and name HB#  )  1.8 0.0 1.9
assign (resid   33 and name HA   )(resid   34 and name HN   )  1.8 0.0 1.8
assign (resid   33 and name HN   )(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 1.9
assign (resid   34 and name HA   )(resid   35 and name HN   )  1.8 0.0 0.9
assign (resid   34 and name HN   )(resid   36 and name HN   )  1.8 0.0 2.7
assign (resid   34 and name HA   )(resid   36 and name HN   )  1.8 0.0 1.4
assign (resid   34 and name HN   )(resid   34 and name HB#  )  1.8 0.0 1.9
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 1.4
assign (resid   36 and name HA   )(resid   38 and name HN   )  1.8 0.0 1.8
assign (resid   36 and name HN   )(resid   37 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 HB1  )(resid   38 and name HN   )  1.8 0.0 1.8
assign (resid   36 and name HB2  )(resid   38 and name HN   )  1.8 0.0 2.7
assign (resid   37 and name HA   )(resid   38 and name HN   )  1.8 0.0 0.9
assign (resid   37 and name HB#  )(resid   38 and name HN   )  1.8 0.0 2.8
assign (resid   37 and name HG#  )(resid   38 and name HN   )  1.8 0.0 3.7
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 HA   )(resid   40 and name HN   )  1.8 0.0 1.4
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 1.8
assign (resid   39 and name HN   )(resid   40 and name HD2# )  1.8 0.0 2.8
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
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  -2.971  12.253  -5.804
    2   2H    GLN   1           HT1      GLN   1  -3.461  11.616  -7.300
    3   3H    GLN   1           HT3      GLN   1  -4.102  10.985  -5.862
    4    HA   GLN   1           HA       GLN   1  -2.535   9.390  -6.212
    5   1HB   GLN   1           HB2      GLN   1  -0.510   9.928  -7.561
    6   2HB   GLN   1           HB1      GLN   1  -1.995  10.400  -8.388
    7   1HG   GLN   1           HG2      GLN   1  -1.310  12.619  -6.812
    8   2HG   GLN   1           HG1      GLN   1   0.212  12.066  -7.512
    9   1HE2  GLN   1          HE22      GLN   1  -2.035  14.250  -9.850
   10   2HE2  GLN   1          HE21      GLN   1  -1.916  14.350  -8.159
   11    H    ASN   2           HN       ASN   2  -2.688  10.131  -3.769
   12    HA   ASN   2           HA       ASN   2  -0.270  11.528  -2.797
   13   1HB   ASN   2           HB2      ASN   2  -2.614  10.235  -1.376
   14   2HB   ASN   2           HB1      ASN   2  -1.423  11.304  -0.635
   15   1HD2  ASN   2          HD22      ASN   2  -2.698  14.240  -2.355
   16   2HD2  ASN   2          HD21      ASN   2  -1.231  13.542  -1.864
   17    H    GLU   3           HN       GLU   3   1.263   9.838  -3.534
   18    HA   GLU   3           HA       GLU   3   1.308   7.484  -1.668
   19   1HB   GLU   3           HB2      GLU   3   2.214   6.189  -3.548
   20   2HB   GLU   3           HB1      GLU   3   0.733   6.979  -4.092
   21   1HG   GLU   3           HG2      GLU   3   2.138   8.849  -5.001
   22   2HG   GLU   3           HG1      GLU   3   3.573   7.908  -4.591
   23    H    GLY   4           HN       GLY   4   2.486  10.086  -1.396
   24   1HA   GLY   4           HA2      GLY   4   5.407   9.552  -1.697
   25   2HA   GLY   4           HA1      GLY   4   4.694  11.120  -1.270
   26    H    HIS   5           HN       HIS   5   4.388   7.794  -0.067
   27    HA   HIS   5           HA       HIS   5   4.979   8.802   2.695
   28   1HB   HIS   5           HB2      HIS   5   2.925   7.645   3.411
   29   2HB   HIS   5           HB1      HIS   5   2.555   8.819   2.151
   30    HD1  HIS   5           HD1      HIS   5   4.126   6.046   0.454
   31    HD2  HIS   5           HD2      HIS   5   0.293   6.746   1.855
   32    HE1  HIS   5           HE1      HIS   5   2.639   4.288  -0.554
   33    H    GLU   6           HN       GLU   6   4.685   6.640   4.172
   34    HA   GLU   6           HA       GLU   6   6.591   4.654   3.052
   35   1HB   GLU   6           HB2      GLU   6   5.404   5.224   5.781
   36   2HB   GLU   6           HB1      GLU   6   6.401   3.803   5.462
   37   1HG   GLU   6           HG2      GLU   6   8.106   5.206   6.059
   38   2HG   GLU   6           HG1      GLU   6   7.973   5.723   4.378
   39    H    CYS   7           HN       CNP   7   5.759   2.687   2.318
   40    HA   CYS   7           HA       CNP   7   3.065   2.275   1.752
   41   1HB   CYS   7           HB2      CNP   7   5.070   0.935   1.032
   42   2HB   CYS   7           HB1      CNP   7   5.010   0.103   2.581
   43    H    GLN   8           HN       GLN   8   1.378   2.397   3.174
   44    HA   GLN   8           HA       GLN   8   1.799   1.380   5.956
   45   1HB   GLN   8           HB2      GLN   8   0.135   3.462   4.607
   46   2HB   GLN   8           HB1      GLN   8  -0.520   2.719   6.066
   47   1HG   GLN   8           HG2      GLN   8   2.165   4.102   5.802
   48   2HG   GLN   8           HG1      GLN   8   0.763   4.695   6.691
   49   1HE2  GLN   8          HE22      GLN   8   3.276   2.657   8.827
   50   2HE2  GLN   8          HE21      GLN   8   3.601   3.743   7.563
   51    H    CYS   9           HN       CAG   9   1.174  -0.372   3.561
   52    HA   CYS   9           HA       CAG   9  -1.620  -1.166   3.856
   53   1HB   CYS   9           HB2      CAG   9   0.874  -2.074   2.464
   54   2HB   CYS   9           HB1      CAG   9  -0.540  -3.133   2.473
   55    H    GLN  10           HN       GLN  10  -2.362  -2.497   5.490
   56    HA   GLN  10           HA       GLN  10  -0.412  -3.837   7.271
   57   1HB   GLN  10           HB2      GLN  10  -3.270  -3.018   7.269
   58   2HB   GLN  10           HB1      GLN  10  -2.895  -4.468   8.201
   59   1HG   GLN  10           HG2      GLN  10  -0.901  -2.991   9.111
   60   2HG   GLN  10           HG1      GLN  10  -1.936  -1.656   8.605
   61   1HE2  GLN  10          HE22      GLN  10  -2.900  -2.429  12.102
   62   2HE2  GLN  10          HE21      GLN  10  -1.531  -1.812  11.312
   63    H    CYS  11           HN       CNP  11  -1.259  -4.648   4.373
   64    HA   CYS  11           HA       CNP  11  -2.512  -7.242   4.635
   65   1HB   CYS  11           HB2      CNP  11  -0.938  -6.076   2.337
   66   2HB   CYS  11           HB1      CNP  11  -2.299  -7.164   2.282
   67    H    GLY  12           HN       GLY  12  -0.995  -8.705   2.880
   68   1HA   GLY  12           HA2      GLY  12   1.533  -9.186   4.395
   69   2HA   GLY  12           HA1      GLY  12   0.616 -10.458   3.580
   70    H    SER  13           HN       SER  13   0.133  -8.298   1.401
   71    HA   SER  13           HA       SER  13   2.358  -9.121  -0.311
   72   1HB   SER  13           HB2      SER  13   0.310  -8.970  -1.423
   73   2HB   SER  13           HB1      SER  13  -0.189  -7.545  -0.516
   74    HG   SER  13           HG       SER  13   0.410  -6.640  -2.354
   75    H    CYS  14           HN       CAG  14   1.283  -6.098   1.279
   76    HA   CYS  14           HA       CAG  14   3.538  -4.597   0.181
   77   1HB   CYS  14           HB2      CAG  14   1.364  -3.902   2.207
   78   2HB   CYS  14           HB1      CAG  14   2.355  -2.818   1.291
   79    H    LYS  15           HN       LYS  15   2.257  -5.284   3.435
   80    HA   LYS  15           HA       LYS  15   4.295  -4.459   5.084
   81   1HB   LYS  15           HB2      LYS  15   3.221  -5.807   6.622
   82   2HB   LYS  15           HB1      LYS  15   2.047  -5.950   5.319
   83   1HG   LYS  15           HG2      LYS  15   3.006  -8.052   4.596
   84   2HG   LYS  15           HG1      LYS  15   4.352  -7.879   5.724
   85   1HD   LYS  15           HD2      LYS  15   1.819  -7.628   7.112
   86   2HD   LYS  15           HD1      LYS  15   1.895  -9.150   6.223
   87   1HE   LYS  15           HE2      LYS  15   3.794  -9.893   7.402
   88   2HE   LYS  15           HE1      LYS  15   4.232  -8.250   7.914
   89   1HZ   LYS  15           HZ3      LYS  15   1.821  -8.358   8.927
   90   2HZ   LYS  15           HZ2      LYS  15   2.145 -10.026   8.950
   91   3HZ   LYS  15           HZ1      LYS  15   3.160  -8.949   9.785
   92    H    ASN  16           HN       ASN  16   4.417  -7.164   2.831
   93    HA   ASN  16           HA       ASN  16   7.171  -7.852   3.792
   94   1HB   ASN  16           HB2      ASN  16   4.892  -9.378   3.297
   95   2HB   ASN  16           HB1      ASN  16   5.889  -9.643   1.866
   96   1HD2  ASN  16          HD22      ASN  16   6.937 -11.371   5.357
   97   2HD2  ASN  16          HD21      ASN  16   5.483 -10.515   5.172
   98    H    ASN  17           HN       ASN  17   5.542  -8.278   0.635
   99    HA   ASN  17           HA       ASN  17   7.781  -7.944  -1.016
  100   1HB   ASN  17           HB2      ASN  17   5.138  -8.410  -1.349
  101   2HB   ASN  17           HB1      ASN  17   5.209  -6.735  -1.899
  102   1HD2  ASN  17          HD22      ASN  17   5.947  -8.599  -4.954
  103   2HD2  ASN  17          HD21      ASN  17   4.612  -8.165  -3.999
  104    H    GLU  18           HN       GLU  18   9.202  -6.271  -0.543
  105    HA   GLU  18           HA       GLU  18   8.232  -3.547  -0.054
  106   1HB   GLU  18           HB2      GLU  18  10.614  -3.099   0.246
  107   2HB   GLU  18           HB1      GLU  18  10.217  -4.621   1.045
  108   1HG   GLU  18           HG2      GLU  18  10.835  -5.638  -1.331
  109   2HG   GLU  18           HG1      GLU  18  11.776  -4.153  -1.466
  110    H    GLN  19           HN       GLN  19   8.247  -5.255  -2.791
  111    HA   GLN  19           HA       GLN  19   9.712  -3.504  -4.589
  112   1HB   GLN  19           HB2      GLN  19   8.529  -6.030  -4.642
  113   2HB   GLN  19           HB1      GLN  19   7.562  -5.078  -5.770
  114   1HG   GLN  19           HG2      GLN  19   9.981  -4.264  -6.567
  115   2HG   GLN  19           HG1      GLN  19  10.447  -5.836  -5.917
  116   1HE2  GLN  19          HE22      GLN  19   8.585  -7.679  -8.382
  117   2HE2  GLN  19          HE21      GLN  19   9.153  -7.758  -6.784
  118    H    CYS  20           HN       CAG  20   6.740  -3.317  -3.052
  119    HA   CYS  20           HA       CAG  20   5.844  -1.093  -4.806
  120   1HB   CYS  20           HB2      CAG  20   3.655  -2.031  -4.659
  121   2HB   CYS  20           HB1      CAG  20   4.727  -3.384  -4.976
  122    H    GLN  21           HN       GLN  21   7.087  -1.812  -1.875
  123    HA   GLN  21           HA       GLN  21   5.220  -0.418  -0.111
  124   1HB   GLN  21           HB2      GLN  21   7.913  -1.726   0.055
  125   2HB   GLN  21           HB1      GLN  21   7.361  -0.715   1.389
  126   1HG   GLN  21           HG2      GLN  21   5.160  -2.121   1.207
  127   2HG   GLN  21           HG1      GLN  21   6.182  -3.280   0.355
  128   1HE2  GLN  21          HE22      GLN  21   8.351  -3.586   3.363
  129   2HE2  GLN  21          HE21      GLN  21   8.582  -3.168   1.735
  130    H    LYS  22           HN       LYS  22   6.398   1.177  -2.429
  131    HA   LYS  22           HA       LYS  22   7.414   3.389  -0.721
  132   1HB   LYS  22           HB2      LYS  22   9.441   3.589  -1.995
  133   2HB   LYS  22           HB1      LYS  22   9.288   1.912  -1.473
  134   1HG   LYS  22           HG2      LYS  22   8.041   1.634  -3.783
  135   2HG   LYS  22           HG1      LYS  22   8.957   3.080  -4.211
  136   1HD   LYS  22           HD2      LYS  22  10.793   1.404  -2.897
  137   2HD   LYS  22           HD1      LYS  22   9.882   0.344  -3.974
  138   1HE   LYS  22           HE2      LYS  22  10.344   1.883  -5.869
  139   2HE   LYS  22           HE1      LYS  22  11.304   2.908  -4.782
  140   1HZ   LYS  22           HZ1      LYS  22  12.496   0.752  -4.179
  141   2HZ   LYS  22           HZ3      LYS  22  11.812   0.108  -5.592
  142   3HZ   LYS  22           HZ2      LYS  22  12.858   1.442  -5.689
  143    H    SER  23           HN       SER  23   5.274   2.626  -3.057
  144    HA   SER  23           HA       SER  23   5.103   5.433  -3.889
  145   1HB   SER  23           HB2      SER  23   6.171   3.255  -5.628
  146   2HB   SER  23           HB1      SER  23   5.179   4.495  -6.389
  147    HG   SER  23           HG       SER  23   7.718   4.642  -5.696
  148    H    CYS  24           HN       CNP  24   3.241   3.776  -2.575
  149    HA   CYS  24           HA       CNP  24   1.100   3.382  -4.572
  150   1HB   CYS  24           HB2      CNP  24   0.461   1.680  -3.146
  151   2HB   CYS  24           HB1      CNP  24   2.187   1.617  -3.008
  152    H    SER  25           HN       SER  25  -0.657   4.772  -4.451
  153    HA   SER  25           HA       SER  25  -0.504   7.062  -2.678
  154   1HB   SER  25           HB2      SER  25  -2.645   7.633  -3.805
  155   2HB   SER  25           HB1      SER  25  -1.423   7.115  -4.963
  156    HG   SER  25           HG       SER  25  -3.791   5.921  -4.198
  157    H    CYS  26           HN       CAG  26  -1.103   4.111  -1.604
  158    HA   CYS  26           HA       CAG  26  -3.639   4.070  -0.399
  159   1HB   CYS  26           HB2      CAG  26  -0.857   3.116   0.187
  160   2HB   CYS  26           HB1      CAG  26  -2.115   2.882   1.393
  161    HA   PRO  27           HA       PRO  27  -2.994   7.719   2.170
  162   1HB   PRO  27           HB2      PRO  27  -5.526   7.732   3.225
  163   2HB   PRO  27           HB1      PRO  27  -5.153   8.398   1.622
  164   1HG   PRO  27           HG2      PRO  27  -6.315   5.749   2.346
  165   2HG   PRO  27           HG1      PRO  27  -6.748   6.845   1.023
  166   1HD   PRO  27           HD2      PRO  27  -5.223   4.640   0.647
  167   2HD   PRO  27           HD1      PRO  27  -5.025   6.117  -0.323
  168    H    THR  28           HN       THR  28  -1.568   6.762   3.571
  169    HA   THR  28           HA       THR  28  -1.400   4.650   5.103
  170    HB   THR  28           HB       THR  28  -0.439   6.176   6.934
  171    HG1  THR  28           HG1      THR  28  -0.418   8.361   6.405
  172   1HG2  THR  28          HG21      THR  28   0.510   5.379   4.533
  173   2HG2  THR  28          HG23      THR  28   0.595   7.127   4.323
  174   3HG2  THR  28          HG22      THR  28   1.450   6.357   5.660
  175    H    GLY  29           HN       GLY  29  -3.533   4.180   5.064
  176   1HA   GLY  29           HA2      GLY  29  -4.741   4.001   7.672
  177   2HA   GLY  29           HA1      GLY  29  -5.741   4.870   6.500
  178    H    CYS  30           HN       CAG  30  -4.223   3.006   4.358
  179    HA   CYS  30           HA       CAG  30  -6.293   1.276   3.743
  180   1HB   CYS  30           HB2      CAG  30  -4.072   1.804   2.585
  181   2HB   CYS  30           HB1      CAG  30  -3.371   0.530   3.578
  182    H    ASN  31           HN       ASN  31  -7.314  -0.133   5.076
  183    HA   ASN  31           HA       ASN  31  -5.660  -2.058   6.651
  184   1HB   ASN  31           HB2      ASN  31  -7.096   0.152   7.661
  185   2HB   ASN  31           HB1      ASN  31  -8.077  -1.264   8.043
  186   1HD2  ASN  31          HD22      ASN  31  -4.338  -0.920   9.718
  187   2HD2  ASN  31          HD21      ASN  31  -4.709  -0.027   8.323
  188    H    SER  32           HN       SER  32  -7.624  -1.879   4.177
  189    HA   SER  32           HA       SER  32  -9.381  -4.165   5.015
  190   1HB   SER  32           HB2      SER  32  -9.740  -1.724   3.327
  191   2HB   SER  32           HB1      SER  32 -10.620  -3.176   2.857
  192    HG   SER  32           HG       SER  32 -11.001  -3.099   5.370
  193    H    ASP  33           HN       ASP  33 -10.058  -5.383   2.824
  194    HA   ASP  33           HA       ASP  33  -7.488  -6.056   1.449
  195   1HB   ASP  33           HB2      ASP  33  -9.873  -7.497   2.436
  196   2HB   ASP  33           HB1      ASP  33  -9.286  -8.044   0.864
  197    H    ASP  34           HN       ASP  34 -10.888  -5.233   0.882
  198    HA   ASP  34           HA       ASP  34 -10.458  -5.264  -2.034
  199   1HB   ASP  34           HB2      ASP  34 -12.757  -5.243  -0.141
  200   2HB   ASP  34           HB1      ASP  34 -13.022  -4.428  -1.683
  201    H    LYS  35           HN       LYS  35  -9.135  -3.424  -0.318
  202    HA   LYS  35           HA       LYS  35  -9.922  -0.937  -1.695
  203   1HB   LYS  35           HB2      LYS  35 -10.554  -1.385   0.934
  204   2HB   LYS  35           HB1      LYS  35  -8.949  -0.672   1.098
  205   1HG   LYS  35           HG2      LYS  35 -10.021   1.320   0.951
  206   2HG   LYS  35           HG1      LYS  35 -10.125   0.969  -0.775
  207   1HD   LYS  35           HD2      LYS  35 -12.214  -0.349   0.816
  208   2HD   LYS  35           HD1      LYS  35 -12.288   1.413   0.872
  209   1HE   LYS  35           HE2      LYS  35 -11.748   0.693  -1.833
  210   2HE   LYS  35           HE1      LYS  35 -13.101  -0.312  -1.273
  211   1HZ   LYS  35           HZ1      LYS  35 -13.842   1.903  -0.159
  212   2HZ   LYS  35           HZ3      LYS  35 -12.879   2.620  -1.357
  213   3HZ   LYS  35           HZ2      LYS  35 -14.186   1.628  -1.800
  214    H    CYS  36           HN       CAG  36  -7.983  -3.057  -1.972
  215    HA   CYS  36           HA       CAG  36  -5.486  -1.410  -1.799
  216   1HB   CYS  36           HB2      CAG  36  -5.970  -3.371  -0.132
  217   2HB   CYS  36           HB1      CAG  36  -5.501  -4.351  -1.503
  218    HA   PRO  37           HA       PRO  37  -5.871  -3.482  -5.831
  219   1HB   PRO  37           HB2      PRO  37  -6.607  -1.324  -7.378
  220   2HB   PRO  37           HB1      PRO  37  -7.782  -2.415  -6.620
  221   1HG   PRO  37           HG2      PRO  37  -7.109   0.336  -5.926
  222   2HG   PRO  37           HG1      PRO  37  -8.511  -0.631  -5.461
  223   1HD   PRO  37           HD2      PRO  37  -6.174  -0.021  -3.911
  224   2HD   PRO  37           HD1      PRO  37  -7.617  -0.940  -3.430
  225    H    CYS  38           HN       CAG  38  -3.852  -2.354  -4.190
  226    HA   CYS  38           HA       CAG  38  -2.170  -0.577  -5.836
  227   1HB   CYS  38           HB2      CAG  38  -2.197  -0.139  -3.600
  228   2HB   CYS  38           HB1      CAG  38  -2.225  -1.820  -3.118
  229    H    GLY  39           HN       GLY  39  -0.453  -1.071  -6.826
  230   1HA   GLY  39           HA2      GLY  39   0.681  -3.822  -6.756
  231   2HA   GLY  39           HA1      GLY  39   0.256  -3.118  -8.321
  232    H    ASN  40           HN       ASN  40   1.167  -0.665  -6.227
  233    HA   ASN  40           HA       ASN  40   4.082  -0.884  -6.629
  234   1HB   ASN  40           HB2      ASN  40   4.026   1.264  -8.024
  235   2HB   ASN  40           HB1      ASN  40   3.437  -0.190  -8.832
  236   1HD2  ASN  40          HD22      ASN  40   0.663   2.611  -7.634
  237   2HD2  ASN  40          HD21      ASN  40   2.124   2.479  -6.777
   
  No H/Q in entry =         237