*HEADER    METAL BINDING PROTEIN                   20-NOV-99   1DFS              
*TITLE     SOLUTION STRUCTURE OF THE ALPHA-DOMAIN OF MOUSE                       
*ITLE    2 METALLOTHIONEIN-1                                                    
*OMPND    MOL_ID: 1;                                                            
*OMPND   2 MOLECULE: MOUSE [CD7]-METALLOTHIONEIN-1;                             
*OMPND   3 CHAIN: A;                                                            
*OMPND   4 FRAGMENT: C-TERMINAL DOMAIN (ALPHA);                                 
*OMPND   5 ENGINEERED: YES                                                      
*OURCE    MOL_ID: 1;                                                            
*OURCE   2 ORGANISM_COMMON: MOUSE;                                              
*OURCE   3 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*OURCE   4 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*OURCE   5 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
*OURCE   6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*OURCE   7 EXPRESSION_SYSTEM_PLASMID: PET3D                                     
*KEYWDS    3-10 HELIX, CD-S CLUSTER, HALF TURN                                   
*EXPDTA    NMR                                                                   
*AUTHOR    K.ZANGGER, G.OZ, J.D.OTVOS, I.M.ARMITAGE                              
*REVDAT   1   01-DEC-99 1DFS    0                                                

! zkmmtnoe.tbl
! for C-terminal domain (alpha-domain) of mouse MT1
set message=off echo=off end
! strong: 1.8 0.0 0.9, medium: 1.8 0.0 1.5, weak: 1.8 0.0 3.2
! NH(i)-NH(j)
assign (resid    12 and  name HN   )(resid   13 and  name HN   ) 1.8 0.0 0.9
assign (resid    12 and  name HN   )(resid   11 and  name HN   ) 1.8 0.0 3.2
assign (resid    12 and  name HN   )(resid   14 and  name HN   ) 1.8 0.0 3.2
assign (resid    20 and  name HN   )(resid   21 and  name HN   ) 1.8 0.0 3.2
assign (resid    20 and  name HN   )(resid   19 and  name HN   ) 1.8 0.0 0.9
assign (resid     5 and  name HN   )(resid    6 and  name HN   ) 1.8 0.0 0.9
assign (resid     5 and  name HN   )(resid    7 and  name HN   ) 1.8 0.0 3.2
assign (resid    28 and  name HN   )(resid   29 and  name HN   ) 1.8 0.0 0.9
assign (resid    28 and  name HN   )(resid   30 and  name HN   ) 1.8 0.0 3.2
assign (resid    28 and  name HN   )(resid   27 and  name HN   ) 1.8 0.0 3.2
assign (resid    10 and  name HN   )(resid   11 and  name HN   ) 1.8 0.0 0.9
assign (resid    10 and  name HN   )(resid    9 and  name HN   ) 1.8 0.0 3.2
assign (resid    18 and  name HN   )(resid   17 and  name HN   ) 1.8 0.0 0.9
assign (resid     2 and  name HN   )(resid    1 and  name N    ) 1.8 0.0 3.4
assign (resid    22 and  name HN   )(resid   23 and  name HN   ) 1.8 0.0 0.9
assign (resid    22 and  name HN   )(resid   21 and  name HN   ) 1.8 0.0 1.5
assign (resid    26 and  name HN   )(resid   27 and  name HN   ) 1.8 0.0 3.2
assign (resid    25 and  name HN   )(resid   23 and  name HN   ) 1.8 0.0 1.5
assign (resid     6 and  name HN   )(resid    7 and  name HN   ) 1.8 0.0 0.9
assign (resid    29 and  name HN   )(resid   30 and  name HN   ) 1.8 0.0 0.9
assign (resid    25 and  name HN   )(resid   26 and  name HN   ) 1.8 0.0 0.9
assign (resid    23 and  name HN   )(resid   24 and  name HN   ) 1.8 0.0 3.2
assign (resid     3 and  name HN   )(resid    4 and  name HN   ) 1.8 0.0 0.9
assign (resid    13 and  name HN   )(resid   14 and  name HN   ) 1.8 0.0 0.9
assign (resid    13 and  name HN   )(resid   15 and  name HN   ) 1.8 0.0 1.5
assign (resid    16 and  name HN   )(resid   17 and  name HN   ) 1.8 0.0 0.9
assign (resid    15 and  name HN   )(resid   16 and  name HN   ) 1.8 0.0 0.9
assign (resid    30 and  name HN   )(resid   31 and  name HN   ) 1.8 0.0 0.9
assign (resid    14 and  name HN   )(resid   15 and  name HN   ) 1.8 0.0 1.5
assign (resid    15 and  name HN   )(resid   17 and  name HN   ) 1.8 0.0 3.2
! NH(i)-any(j)
assign (resid    12 and  name HN   )(resid   12 and  name HA   ) 1.8 0.0 0.9
assign (resid    12 and  name HN   )(resid   12 and  name HB#  ) 1.8 0.0 0.9
assign (resid    12 and  name HN   )(resid   11 and  name HA   ) 1.8 0.0 0.9
assign (resid    12 and  name HN   )(resid   11 and  name HB#  ) 1.8 0.0 1.5
assign (resid    12 and  name HN   )(resid   13 and  name HB#  ) 1.8 0.0 3.2
assign (resid    12 and  name HN   )(resid   13 and  name HG#  ) 1.8 0.0 3.2
assign (resid    20 and  name HN   )(resid   18 and  name HA   ) 1.8 0.0 0.9
assign (resid    20 and  name HN   )(resid   20 and  name HA   ) 1.8 0.0 0.9
assign (resid    20 and  name HN   )(resid   19 and  name HA   ) 1.8 0.0 0.9
assign (resid    20 and  name HN   )(resid   20 and  name HB#  ) 1.8 0.0 0.9
assign (resid    20 and  name HN   )(resid   19 and  name HG#  ) 1.8 0.0 2.0
assign (resid     5 and  name HN   )(resid    5 and  name HB#  ) 1.8 0.0 1.5
assign (resid     5 and  name HN   )(resid    5 and  name HA   ) 1.8 0.0 1.5
assign (resid     5 and  name HN   )(resid    4 and  name HA   ) 1.8 0.0 0.9
assign (resid     5 and  name HN   )(resid    4 and  name HB#  ) 1.8 0.0 1.5
assign (resid    28 and  name HN   )(resid   28 and  name HA   ) 1.8 0.0 1.5
assign (resid    28 and  name HN   )(resid   27 and  name HA   ) 1.8 0.0 0.9
assign (resid    28 and  name HN   )(resid   27 and  name HB#  ) 1.8 0.0 3.2
assign (resid    28 and  name HN   )(resid   28 and  name HG#  ) 1.8 0.0 2.0
assign (resid    28 and  name HN   )(resid   26 and  name HG#  ) 1.8 0.0 3.2
assign (resid    10 and  name HN   )(resid   10 and  name HA#  ) 1.8 0.0 0.9
assign (resid    10 and  name HN   )(resid    9 and  name HA   ) 1.8 0.0 1.5
assign (resid    10 and  name HN   )(resid    9 and  name HB   ) 1.8 0.0 3.2
assign (resid    10 and  name HN   )(resid    9 and  name HG#  ) 1.8 0.0 2.0
assign (resid    18 and  name HN   )(resid   18 and  name HB#  ) 1.8 0.0 1.5
assign (resid    18 and  name HN   )(resid   17 and  name HA#  ) 1.8 0.0 0.9
assign (resid    18 and  name HN   )(resid   16 and  name HA   ) 1.8 0.0 3.2
assign (resid    18 and  name HN   )(resid   14 and  name HA   ) 1.8 0.0 3.2
assign (resid    18 and  name HN   )(resid    3 and  name HB#  ) 1.8 0.0 3.2
assign (resid     2 and  name HN   )(resid    1 and  name HA   ) 1.8 0.0 0.9
assign (resid     2 and  name HN   )(resid    2 and  name HA   ) 1.8 0.0 1.5
assign (resid     2 and  name HN   )(resid    2 and  name HB#  ) 1.8 0.0 1.5
assign (resid     2 and  name HN   )(resid    1 and  name HB#  ) 1.8 0.0 1.5
assign (resid     2 and  name HN   )(resid    9 and  name HG#  ) 1.8 0.0 2.0
assign (resid    22 and  name HN   )(resid   22 and  name HA#  ) 1.8 0.0 0.9
assign (resid    22 and  name HN   )(resid   21 and  name HB#  ) 1.8 0.0 1.5
assign (resid    22 and  name HN   )(resid   21 and  name HG#  ) 1.8 0.0 3.2
assign (resid    22 and  name HN   )(resid   20 and  name HB#  ) 1.8 0.0 3.2
assign (resid    22 and  name HN   )(resid   21 and  name HA   ) 1.8 0.0 1.5
assign (resid     9 and  name HN   )(resid    9 and  name HA   ) 1.8 0.0 1.5
assign (resid     9 and  name HN   )(resid    8 and  name HD#  ) 1.8 0.0 3.2
assign (resid     9 and  name HN   )(resid    8 and  name HA   ) 1.8 0.0 3.2
assign (resid     9 and  name HN   )(resid    5 and  name HA   ) 1.8 0.0 3.2
assign (resid     9 and  name HN   )(resid    8 and  name HB#  ) 1.8 0.0 3.2
assign (resid     9 and  name HN   )(resid    9 and  name HG#  ) 1.8 0.0 2.0
assign (resid     9 and  name HN   )(resid    9 and  name HB   ) 1.8 0.0 1.5
assign (resid    27 and  name HN   )(resid   27 and  name HA   ) 1.8 0.0 0.9
assign (resid    27 and  name HN   )(resid   26 and  name HA   ) 1.8 0.0 0.9
assign (resid    27 and  name HN   )(resid    6 and  name HA   ) 1.8 0.0 3.2
assign (resid    27 and  name HN   )(resid   27 and  name HB#  ) 1.8 0.0 1.5
assign (resid    27 and  name HN   )(resid    6 and  name HB#  ) 1.8 0.0 1.5
assign (resid    27 and  name HN   )(resid   26 and  name HB#  ) 1.8 0.0 3.2
assign (resid    27 and  name HN   )(resid   26 and  name HG#  ) 1.8 0.0 3.2
assign (resid     6 and  name HN   )(resid    6 and  name HA   ) 1.8 0.0 3.2
assign (resid     6 and  name HN   )(resid    5 and  name HA   ) 1.8 0.0 1.5
assign (resid     6 and  name HN   )(resid    5 and  name HB#  ) 1.8 0.0 3.2
assign (resid     6 and  name HN   )(resid    4 and  name HA   ) 1.8 0.0 1.5
assign (resid     6 and  name HN   )(resid    6 and  name HB#  ) 1.8 0.0 1.5
assign (resid     6 and  name HN   )(resid    4 and  name HB#  ) 1.8 0.0 1.5
assign (resid    21 and  name HN   )(resid   20 and  name HA   ) 1.8 0.0 1.5
assign (resid    21 and  name HN   )(resid   21 and  name HA   ) 1.8 0.0 0.9
assign (resid    21 and  name HN   )(resid   20 and  name HB#  ) 1.8 0.0 3.2
assign (resid    21 and  name HN   )(resid   21 and  name HB#  ) 1.8 0.0 3.2
assign (resid    21 and  name HN   )(resid   21 and  name HG#  ) 1.8 0.0 3.2
assign (resid    21 and  name HN   )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    25 and  name HN   )(resid   25 and  name HA   ) 1.8 0.0 3.2
assign (resid    25 and  name HN   )(resid    6 and  name HA   ) 1.8 0.0 3.2
assign (resid    25 and  name HN   )(resid    5 and  name HB#  ) 1.8 0.0 3.2
assign (resid    25 and  name HN   )(resid   25 and  name HB#  ) 1.8 0.0 0.9
assign (resid    25 and  name HN   )(resid   26 and  name HG#  ) 1.8 0.0 3.2
assign (resid    29 and  name HN   )(resid   27 and  name HA   ) 1.8 0.0 1.5
assign (resid    29 and  name HN   )(resid   30 and  name HA   ) 1.8 0.0 3.2
assign (resid    29 and  name HN   )(resid   29 and  name HA   ) 1.8 0.0 1.5
assign (resid    29 and  name HN   )(resid   27 and  name HB#  ) 1.8 0.0 1.5
assign (resid    29 and  name HN   )(resid   29 and  name HB#  ) 1.8 0.0 1.5
assign (resid    29 and  name HN   )(resid   28 and  name HG#  ) 1.8 0.0 3.7
assign (resid     4 and  name HN   )(resid    4 and  name HA   ) 1.8 0.0 0.9
assign (resid     4 and  name HN   )(resid    3 and  name HA   ) 1.8 0.0 3.2
assign (resid     4 and  name HN   )(resid    3 and  name HB#  ) 1.8 0.0 3.2
assign (resid     4 and  name HN   )(resid    2 and  name HB#  ) 1.8 0.0 3.2
assign (resid     4 and  name HN   )(resid    4 and  name HB#  ) 1.8 0.0 3.2
assign (resid     1 and  name N    )(resid    1 and  name HA   ) 1.8 0.0 4
assign (resid     1 and  name N    )(resid    1 and  name HB#  ) 1.8 0.0 3.4
assign (resid     1 and  name N    )(resid    1 and  name HG#  ) 1.8 0.0 3.4
assign (resid     1 and  name N    )(resid    9 and  name HG#  ) 1.8 0.0 4.5
assign (resid    13 and  name HN   )(resid   14 and  name HA   ) 1.8 0.0 3.2
assign (resid    13 and  name HN   )(resid   13 and  name HA   ) 1.8 0.0 0.9
assign (resid    13 and  name HN   )(resid   12 and  name HB#  ) 1.8 0.0 1.5
assign (resid    13 and  name HN   )(resid   11 and  name HA   ) 1.8 0.0 3.2
assign (resid    13 and  name HN   )(resid   11 and  name HB#  ) 1.8 0.0 3.2
assign (resid    13 and  name HN   )(resid   14 and  name HB#  ) 1.8 0.0 3.2
assign (resid    13 and  name HN   )(resid   13 and  name HB#  ) 1.8 0.0 0.9
assign (resid    13 and  name HN   )(resid   13 and  name HG#  ) 1.8 0.0 3.2
assign (resid     3 and  name HN   )(resid    3 and  name HA   ) 1.8 0.0 3.2
assign (resid     3 and  name HN   )(resid    2 and  name HB#  ) 1.8 0.0 1.5
assign (resid     3 and  name HN   )(resid    3 and  name HB#  ) 1.8 0.0 1.5
assign (resid     3 and  name HN   )(resid    9 and  name HG#  ) 1.8 0.0 3.7
assign (resid    16 and  name HN   )(resid   14 and  name HA   ) 1.8 0.0 3.2
assign (resid    16 and  name HN   )(resid   16 and  name HA   ) 1.8 0.0 0.9
assign (resid    16 and  name HN   )(resid   15 and  name HA   ) 1.8 0.0 1.5
assign (resid    16 and  name HN   )(resid   16 and  name HB#  ) 1.8 0.0 0.9
assign (resid    16 and  name HN   )(resid   15 and  name HB#  ) 1.8 0.0 3.7
assign (resid    16 and  name HN   )(resid   17 and  name HA#  ) 1.8 0.0 3.2
assign (resid    23 and  name HN   )(resid   23 and  name HA   ) 1.8 0.0 0.9
assign (resid    23 and  name HN   )(resid   27 and  name HA   ) 1.8 0.0 3.2
assign (resid    23 and  name HN   )(resid   23 and  name HB#  ) 1.8 0.0 2.0
assign (resid    23 and  name HN   )(resid   22 and  name HA#  ) 1.8 0.0 1.5
assign (resid    30 and  name HN   )(resid   30 and  name HA   ) 1.8 0.0 0.9
assign (resid    30 and  name HN   )(resid   29 and  name HA   ) 1.8 0.0 1.5
assign (resid    30 and  name HN   )(resid   28 and  name HA   ) 1.8 0.0 3.2
assign (resid    30 and  name HN   )(resid   29 and  name HB#  ) 1.8 0.0 3.2
assign (resid    30 and  name HN   )(resid   27 and  name HB#  ) 1.8 0.0 3.2
assign (resid    30 and  name HN   )(resid   30 and  name HB#  ) 1.8 0.0 0.9
assign (resid    30 and  name HN   )(resid   31 and  name HB#  ) 1.8 0.0 3.7
assign (resid    30 and  name HN   )(resid   31 and  name HA   ) 1.8 0.0 3.2
assign (resid    26 and  name HN   )(resid   26 and  name HA   ) 1.8 0.0 1.5
assign (resid    26 and  name HN   )(resid   25 and  name HA   ) 1.8 0.0 1.5
assign (resid    26 and  name HN   )(resid    6 and  name HA   ) 1.8 0.0 3.2
assign (resid    26 and  name HN   )(resid   25 and  name HB#  ) 1.8 0.0 0.9
assign (resid    26 and  name HN   )(resid   26 and  name HB#  ) 1.8 0.0 3.2
assign (resid    26 and  name HN   )(resid   26 and  name HG#  ) 1.8 0.0 3.2
assign (resid    26 and  name HN   )(resid    6 and  name HB#  ) 1.8 0.0 3.2
assign (resid    24 and  name HN   )(resid   24 and  name HA   ) 1.8 0.0 0.9
assign (resid    24 and  name HN   )(resid   24 and  name HB#  ) 1.8 0.0 2.0
assign (resid    14 and  name HN   )(resid   14 and  name HA   ) 1.8 0.0 0.9
assign (resid    14 and  name HN   )(resid   14 and  name HB#  ) 1.8 0.0 0.9
assign (resid    14 and  name HN   )(resid   15 and  name HA   ) 1.8 0.0 3.2
assign (resid    14 and  name HN   )(resid   13 and  name HA   ) 1.8 0.0 1.5
assign (resid    14 and  name HN   )(resid   13 and  name HB#  ) 1.8 0.0 1.5
assign (resid    14 and  name HN   )(resid   12 and  name HB#  ) 1.8 0.0 3.2
assign (resid    14 and  name HN   )(resid   13 and  name HG#  ) 1.8 0.0 3.2
assign (resid    14 and  name HN   )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    14 and  name HN   )(resid   11 and  name HB#  ) 1.8 0.0 1.5
assign (resid    19 and  name HN   )(resid   19 and  name HA   ) 1.8 0.0 0.9
assign (resid    19 and  name HN   )(resid   18 and  name HA   ) 1.8 0.0 1.5
assign (resid    19 and  name HN   )(resid   19 and  name HG#  ) 1.8 0.0 1.4
assign (resid    19 and  name HN   )(resid   19 and  name HB   ) 1.8 0.0 1.5
assign (resid    19 and  name HN   )(resid   20 and  name HB#  ) 1.8 0.0 3.2
assign (resid    19 and  name HN   )(resid   18 and  name HB#  ) 1.8 0.0 3.2
assign (resid    17 and  name HN   )(resid   17 and  name HA#  ) 1.8 0.0 0.9
assign (resid    17 and  name HN   )(resid   16 and  name HA   ) 1.8 0.0 1.5
assign (resid    17 and  name HN   )(resid   15 and  name HA   ) 1.8 0.0 3.2
assign (resid    17 and  name HN   )(resid   15 and  name HB#  ) 1.8 0.0 3.7
assign (resid    17 and  name HN   )(resid   16 and  name HB#  ) 1.8 0.0 3.2
assign (resid    17 and  name HN   )(resid   14 and  name HB#  ) 1.8 0.0 3.2
assign (resid     7 and  name HN   )(resid    7 and  name HA   ) 1.8 0.0 0.9
assign (resid     7 and  name HN   )(resid    7 and  name HB#  ) 1.8 0.0 1.5
assign (resid     7 and  name HN   )(resid    8 and  name HD#  ) 1.8 0.0 3.2
assign (resid     7 and  name HN   )(resid    6 and  name HA   ) 1.8 0.0 1.5
assign (resid     7 and  name HN   )(resid    5 and  name HA   ) 1.8 0.0 3.2
assign (resid     7 and  name HN   )(resid    6 and  name HB#  ) 1.8 0.0 3.2
assign (resid     7 and  name HN   )(resid    4 and  name HB#  ) 1.8 0.0 3.2
assign (resid    31 and  name HN   )(resid   31 and  name HA   ) 1.8 0.0 0.9
assign (resid    31 and  name HN   )(resid   31 and  name HB#  ) 1.8 0.0 2.0
assign (resid    31 and  name HN   )(resid   30 and  name HA   ) 1.8 0.0 0.9
assign (resid    31 and  name HN   )(resid   30 and  name HB#  ) 1.8 0.0 3.2
assign (resid    31 and  name HN   )(resid   29 and  name HA   ) 1.8 0.0 3.2
assign (resid    31 and  name HN   )(resid   28 and  name HA   ) 1.8 0.0 3.2
assign (resid    15 and  name HN   )(resid   15 and  name HA   ) 1.8 0.0 0.9
assign (resid    15 and  name HN   )(resid   14 and  name HA   ) 1.8 0.0 1.5
assign (resid    15 and  name HN   )(resid   13 and  name HA   ) 1.8 0.0 3.2
assign (resid    15 and  name HN   )(resid   15 and  name HB#  ) 1.8 0.0 1.4
assign (resid    15 and  name HN   )(resid   11 and  name HB#  ) 1.8 0.0 3.2
assign (resid    15 and  name HN   )(resid   13 and  name HB#  ) 1.8 0.0 3.2
assign (resid    15 and  name HN   )(resid   14 and  name HB#  ) 1.8 0.0 3.2
assign (resid    11 and  name HN   )(resid   11 and  name HA   ) 1.8 0.0 0.9
assign (resid    11 and  name HN   )(resid   11 and  name HB#  ) 1.8 0.0 0.9
assign (resid    11 and  name HN   )(resid   10 and  name HA#  ) 1.8 0.0 1.5
assign (resid    11 and  name HN   )(resid    9 and  name HA   ) 1.8 0.0 3.2
assign (resid    11 and  name HN   )(resid    8 and  name HG#  ) 1.8 0.0 3.2
assign (resid    11 and  name HN   )(resid    9 and  name HG#  ) 1.8 0.0 3.7
assign (resid    11 and  name HN   )(resid   14 and  name HB#  ) 1.8 0.0 3.2
! aH(i)-any(j)
assign (resid     1 and  name HA   )(resid    1 and  name HB#  ) 1.8 0.0 1.5
assign (resid     1 and  name HA   )(resid    1 and  name HG#  ) 1.8 0.0 3.2
assign (resid     1 and  name HA   )(resid    2 and  name HB#  ) 1.8 0.0 3.2
assign (resid     1 and  name HA   )(resid    9 and  name HG#  ) 1.8 0.0 3.7
assign (resid     2 and  name HA   )(resid    2 and  name HB#  ) 1.8 0.0 1.5
assign (resid     3 and  name HA   )(resid    3 and  name HB#  ) 1.8 0.0 1.5
assign (resid     3 and  name HA   )(resid   18 and  name HB#  ) 1.8 0.0 3.2
assign (resid     4 and  name HA   )(resid    4 and  name HB#  ) 1.8 0.0 1.5
assign (resid     4 and  name HA   )(resid    3 and  name HB#  ) 1.8 0.0 3.7
assign (resid     4 and  name HA   )(resid    5 and  name HA   ) 1.8 0.0 3.2
assign (resid     5 and  name HA   )(resid    5 and  name HB#  ) 1.8 0.0 1.5
assign (resid     6 and  name HA   )(resid   25 and  name HA   ) 1.8 0.0 3.2
assign (resid     6 and  name HA   )(resid    6 and  name HB#  ) 1.8 0.0 1.5
assign (resid     7 and  name HA   )(resid    7 and  name HB#  ) 1.8 0.0 1.5
assign (resid     7 and  name HA   )(resid    8 and  name HB#  ) 1.8 0.0 3.2
assign (resid     7 and  name HA   )(resid   11 and  name HB#  ) 1.8 0.0 3.2
assign (resid     7 and  name HA   )(resid    8 and  name HD#  ) 1.8 0.0 0.9
assign (resid     7 and  name HA   )(resid    8 and  name HG#  ) 1.8 0.0 3.2
assign (resid     8 and  name HA   )(resid    8 and  name HB#  ) 1.8 0.0 1.5
assign (resid     8 and  name HA   )(resid    9 and  name HG#  ) 1.8 0.0 3.7
assign (resid     8 and  name HA   )(resid    9 and  name HB#  ) 1.8 0.0 3.2
assign (resid     9 and  name HA   )(resid    9 and  name HB   ) 1.8 0.0 1.5
assign (resid     9 and  name HA   )(resid    9 and  name HG#  ) 1.8 0.0 2.0
assign (resid    10 and  name HA#  )(resid    9 and  name HG#  ) 1.8 0.0 3.7
assign (resid    11 and  name HA   )(resid   11 and  name HB#  ) 1.8 0.0 0.9
assign (resid    11 and  name HA   )(resid    7 and  name HB#  ) 1.8 0.0 3.2
assign (resid    12 and  name HA   )(resid   12 and  name HB#  ) 1.8 0.0 1.5
assign (resid    13 and  name HA   )(resid   13 and  name HB#  ) 1.8 0.0 1.5
assign (resid    13 and  name HA   )(resid   13 and  name HG#  ) 1.8 0.0 1.5
assign (resid    14 and  name HA   )(resid   14 and  name HB#  ) 1.8 0.0 3.2
assign (resid    14 and  name HA   )(resid   11 and  name HB#  ) 1.8 0.0 3.2
assign (resid    15 and  name HA   )(resid   15 and  name HB#  ) 1.8 0.0 1.5
assign (resid    16 and  name HA   )(resid   16 and  name HB#  ) 1.8 0.0 1.5
assign (resid    16 and  name HA   )(resid   16 and  name HG#  ) 1.8 0.0 1.5
assign (resid    16 and  name HA   )(resid   16 and  name HE2# ) 1.8 0.0 3.2
assign (resid    18 and  name HA   )(resid   18 and  name HB#  ) 1.8 0.0 1.5
assign (resid    18 and  name HA   )(resid   14 and  name HB#  ) 1.8 0.0 3.2
assign (resid    18 and  name HA   )(resid   14 and  name HA   ) 1.8 0.0 1.5
assign (resid    18 and  name HA   )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    19 and  name HA   )(resid   19 and  name HG#  ) 1.8 0.0 2.0
assign (resid    19 and  name HA   )(resid   19 and  name HB   ) 1.8 0.0 0.9
assign (resid    20 and  name HA   )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    20 and  name HA   )(resid   20 and  name HB#  ) 1.8 0.0 1.5
assign (resid    21 and  name HA   )(resid   21 and  name HB#  ) 1.8 0.0 3.2
assign (resid    23 and  name HA   )(resid   23 and  name HB#  ) 1.8 0.0 2.0
assign (resid    24 and  name HA   )(resid   24 and  name HB#  ) 1.8 0.0 3.7
assign (resid    25 and  name HA   )(resid   25 and  name HB#  ) 1.8 0.0 1.5
assign (resid    26 and  name HA   )(resid   26 and  name HB#  ) 1.8 0.0 3.2
assign (resid    26 and  name HA   )(resid    6 and  name HB#  ) 1.8 0.0 1.5
assign (resid    27 and  name HA   )(resid   27 and  name HB#  ) 1.8 0.0 0.9
assign (resid    27 and  name HA   )(resid    6 and  name HB#  ) 1.8 0.0 3.2
assign (resid    27 and  name HA   )(resid   28 and  name HG#  ) 1.8 0.0 3.7
assign (resid    27 and  name HA   )(resid   28 and  name HA   ) 1.8 0.0 3.2
assign (resid    28 and  name HA   )(resid   28 and  name HB   ) 1.8 0.0 1.5
assign (resid    28 and  name HA   )(resid   28 and  name HG#  ) 1.8 0.0 2.0
assign (resid    28 and  name HA   )(resid   31 and  name HB#  ) 1.8 0.0 3.7
assign (resid    29 and  name HA   )(resid   29 and  name HB#  ) 1.8 0.0 1.5
assign (resid    30 and  name HA   )(resid   30 and  name HB#  ) 1.8 0.0 1.5
assign (resid    30 and  name HA   )(resid   13 and  name HG#  ) 1.8 0.0 1.5
assign (resid    31 and  name HA   )(resid   31 and  name HB#  ) 1.8 0.0 2.0
! sidechain(i)-sidechain(j)
assign (resid     6 and  name HB#  )(resid   27 and  name HB#  ) 1.8 0.0 3.2
assign (resid     6 and  name HB#  )(resid    7 and  name HB#  ) 1.8 0.0 3.2
assign (resid     8 and  name HD#  )(resid   11 and  name HB#  ) 1.8 0.0 3.2
assign (resid     8 and  name HD#  )(resid    8 and  name HG#  ) 1.8 0.0 1.5
assign (resid     9 and  name HB   )(resid    9 and  name HG#  ) 1.8 0.0 1.4
assign (resid    12 and  name HB#  )(resid   13 and  name HG#  ) 1.8 0.0 3.2
assign (resid    12 and  name HB#  )(resid   15 and  name HB#  ) 1.8 0.0 3.2
assign (resid    15 and  name HB#  )(resid   16 and  name HB#  ) 1.8 0.0 3.2
assign (resid     9 and  name HB   )(resid    2 and  name HB#  ) 1.8 0.0 3.2
assign (resid    19 and  name HB   )(resid   19 and  name HG#  ) 1.8 0.0 1.4
assign (resid    19 and  name HG#  )(resid   29 and  name HB#  ) 1.8 0.0 2.0
assign (resid    19 and  name HG#  )(resid   13 and  name HB#  ) 1.8 0.0 2.0
assign (resid    19 and  name HG#  )(resid   13 and  name HG#  ) 1.8 0.0 3.7
assign (resid     7 and  name HB#  )(resid    8 and  name HD#  ) 1.8 0.0 1.5
assign (resid    16 and  name HG#  )(resid   16 and  name HE2# ) 1.8 0.0 3.2
assign (resid    27 and  name HB#  )(resid   28 and  name HG#  ) 1.8 0.0 3.7
set message=on echo=on end



  Entry H atom name         Submitted Coord H atom name
    1   1H    LYS   1           HT1      LYS   1  13.124   5.480  -1.647
    2   2H    LYS   1           HT2      LYS   1  12.900   7.147  -1.764
    3   3H    LYS   1           HT3      LYS   1  13.014   6.206  -3.190
    4    HA   LYS   1           HA       LYS   1  10.747   6.090  -1.109
    5   1HB   LYS   1           HB2      LYS   1  10.768   7.366  -3.987
    6   2HB   LYS   1           HB1      LYS   1   9.231   6.945  -3.267
    7   1HG   LYS   1           HG2      LYS   1   9.683   8.586  -1.351
    8   2HG   LYS   1           HG1      LYS   1  11.195   9.063  -2.102
    9   1HD   LYS   1           HD2      LYS   1   8.359   9.551  -3.363
   10   2HD   LYS   1           HD1      LYS   1   9.236  10.732  -2.422
   11   1HE   LYS   1           HE2      LYS   1  11.036  10.942  -4.196
   12   2HE   LYS   1           HE1      LYS   1  10.295   9.661  -5.162
   13   1HZ   LYS   1           HZ1      LYS   1   8.316  11.161  -5.539
   14   2HZ   LYS   1           HZ2      LYS   1   9.758  11.862  -6.082
   15   3HZ   LYS   1           HZ3      LYS   1   9.073  12.402  -4.635
   16    H    SER   2           HN       SER   2   8.561   4.702  -1.890
   17    HA   SER   2           HA       SER   2   9.237   2.092  -3.444
   18   1HB   SER   2           HB2      SER   2   9.155   1.720  -0.909
   19   2HB   SER   2           HB1      SER   2   7.467   2.220  -0.895
   20    HG   SER   2           HG       SER   2   7.599  -0.101  -1.041
   21    H    CYS   3           HN       CYS   3   5.604   2.875  -2.405
   22    HA   CYS   3           HA       CYS   3   4.682   3.510  -5.250
   23   1HB   CYS   3           HB2      CYS   3   3.056   1.530  -5.296
   24   2HB   CYS   3           HB1      CYS   3   4.700   1.021  -5.185
   25    HG   CYS   3           HG       CYS   3   4.166  -0.272  -3.035
   26    H    CYS   4           HN       CYS   4   3.313   3.214  -1.723
   27    HA   CYS   4           HA       CYS   4   0.749   4.759  -2.320
   28   1HB   CYS   4           HB2      CYS   4   1.528   2.700  -0.079
   29   2HB   CYS   4           HB1      CYS   4   0.045   3.598   0.035
   30    HG   CYS   4           HG       CYS   4   0.103   0.988  -1.164
   31    H    SER   5           HN       SER   5  -0.258   6.416  -0.876
   32    HA   SER   5           HA       SER   5   1.401   7.974   1.236
   33   1HB   SER   5           HB2      SER   5  -1.046   8.953  -0.429
   34   2HB   SER   5           HB1      SER   5  -0.313   9.900   0.861
   35    HG   SER   5           HG       SER   5   0.517  10.469  -1.296
   36    H    CYS   6           HN       CYS   6  -1.115   5.434   1.090
   37    HA   CYS   6           HA       CYS   6  -2.633   5.812   3.655
   38   1HB   CYS   6           HB2      CYS   6  -4.002   3.704   3.046
   39   2HB   CYS   6           HB1      CYS   6  -4.102   4.972   1.885
   40    HG   CYS   6           HG       CYS   6  -3.235   3.447   0.056
   41    H    CYS   7           HN       CYS   7   0.105   3.625   2.429
   42    HA   CYS   7           HA       CYS   7   0.531   2.069   4.986
   43   1HB   CYS   7           HB2      CYS   7   1.833   1.505   2.179
   44   2HB   CYS   7           HB1      CYS   7   1.991   0.485   3.593
   45    HG   CYS   7           HG       CYS   7  -0.466  -0.336   3.232
   46    HA   PRO   8           HA       PRO   8   4.471   4.543   6.032
   47   1HB   PRO   8           HB2      PRO   8   5.671   2.914   7.952
   48   2HB   PRO   8           HB1      PRO   8   4.054   3.584   8.182
   49   1HG   PRO   8           HG2      PRO   8   4.862   0.757   7.495
   50   2HG   PRO   8           HG1      PRO   8   3.500   1.329   8.471
   51   1HD   PRO   8           HD2      PRO   8   3.437   0.540   5.692
   52   2HD   PRO   8           HD1      PRO   8   2.098   1.215   6.648
   53    H    VAL   9           HN       VAL   9   5.028   3.223   3.179
   54    HA   VAL   9           HA       VAL   9   6.611   2.898   1.507
   55    HB   VAL   9           HB       VAL   9   8.514   4.188   3.618
   56   1HG1  VAL   9          HG11      VAL   9  10.317   4.670   1.888
   57   2HG1  VAL   9          HG12      VAL   9   9.469   3.614   0.749
   58   3HG1  VAL   9          HG13      VAL   9  10.138   2.969   2.252
   59   1HG2  VAL   9          HG21      VAL   9   8.263   6.364   2.367
   60   2HG2  VAL   9          HG22      VAL   9   6.691   5.751   2.797
   61   3HG2  VAL   9          HG23      VAL   9   7.268   5.571   1.131
   62    H    GLY  10           HN       GLY  10   8.382   1.532   4.485
   63   1HA   GLY  10           HA2      GLY  10   9.446  -0.923   3.274
   64   2HA   GLY  10           HA1      GLY  10   9.573  -0.425   4.948
   65    H    CYS  11           HN       CYS  11   6.243  -1.063   3.355
   66    HA   CYS  11           HA       CYS  11   4.878  -2.775   5.159
   67   1HB   CYS  11           HB2      CYS  11   4.037  -1.489   2.813
   68   2HB   CYS  11           HB1      CYS  11   4.204  -3.062   2.133
   69    HG   CYS  11           HG       CYS  11   1.796  -3.248   2.740
   70    H    SER  12           HN       SER  12   3.928  -5.319   4.620
   71    HA   SER  12           HA       SER  12   6.101  -7.411   4.077
   72   1HB   SER  12           HB2      SER  12   3.462  -7.518   5.745
   73   2HB   SER  12           HB1      SER  12   4.431  -8.952   5.411
   74    HG   SER  12           HG       SER  12   5.037  -6.807   7.172
   75    H    LYS  13           HN       LYS  13   2.642  -6.435   2.883
   76    HA   LYS  13           HA       LYS  13   2.170  -8.672   0.958
   77   1HB   LYS  13           HB2      LYS  13   0.403  -6.241   1.736
   78   2HB   LYS  13           HB1      LYS  13  -0.104  -7.495   0.619
   79   1HG   LYS  13           HG2      LYS  13   0.467  -8.089   3.616
   80   2HG   LYS  13           HG1      LYS  13  -1.093  -7.509   3.056
   81   1HD   LYS  13           HD2      LYS  13  -1.380  -9.671   1.650
   82   2HD   LYS  13           HD1      LYS  13   0.164 -10.250   2.270
   83   1HE   LYS  13           HE2      LYS  13  -0.826 -10.404   4.634
   84   2HE   LYS  13           HE1      LYS  13  -2.370  -9.777   4.041
   85   1HZ   LYS  13           HZ1      LYS  13  -2.698 -11.829   2.705
   86   2HZ   LYS  13           HZ2      LYS  13  -2.364 -12.242   4.310
   87   3HZ   LYS  13           HZ3      LYS  13  -1.152 -12.431   3.145
   88    H    CYS  14           HN       CYS  14   2.716  -4.979   0.863
   89    HA   CYS  14           HA       CYS  14   2.990  -4.570  -2.076
   90   1HB   CYS  14           HB2      CYS  14   3.058  -2.606   0.295
   91   2HB   CYS  14           HB1      CYS  14   3.336  -2.067  -1.238
   92    HG   CYS  14           HG       CYS  14   0.783  -1.771  -0.105
   93    H    ALA  15           HN       ALA  15   5.428  -6.033  -0.096
   94    HA   ALA  15           HA       ALA  15   7.891  -4.571  -0.180
   95   1HB   ALA  15           HB1      ALA  15   7.612  -6.535   1.313
   96   2HB   ALA  15           HB2      ALA  15   9.072  -6.795   0.373
   97   3HB   ALA  15           HB3      ALA  15   7.569  -7.633  -0.068
   98    H    GLN  16           HN       GLN  16   6.807  -6.810  -2.846
   99    HA   GLN  16           HA       GLN  16   8.952  -5.987  -4.883
  100   1HB   GLN  16           HB2      GLN  16   9.279  -8.352  -4.013
  101   2HB   GLN  16           HB1      GLN  16   7.669  -8.814  -4.568
  102   1HG   GLN  16           HG2      GLN  16   8.356  -8.826  -6.942
  103   2HG   GLN  16           HG1      GLN  16   9.820  -7.893  -6.661
  104   1HE2  GLN  16          HE21      GLN  16  11.928  -9.246  -5.961
  105   2HE2  GLN  16          HE22      GLN  16  11.824 -10.941  -5.917
  106    H    GLY  17           HN       GLY  17   5.337  -6.940  -4.621
  107   1HA   GLY  17           HA2      GLY  17   4.506  -5.379  -7.166
  108   2HA   GLY  17           HA1      GLY  17   3.900  -6.983  -6.816
  109    H    CYS  18           HN       CYS  18   2.846  -3.672  -6.634
  110    HA   CYS  18           HA       CYS  18   1.479  -3.432  -4.002
  111   1HB   CYS  18           HB2      CYS  18   2.023  -1.431  -5.675
  112   2HB   CYS  18           HB1      CYS  18   0.606  -1.831  -6.593
  113    HG   CYS  18           HG       CYS  18  -0.820  -1.043  -4.393
  114    H    VAL  19           HN       VAL  19  -0.705  -3.949  -3.263
  115    HA   VAL  19           HA       VAL  19  -2.685  -5.782  -4.654
  116    HB   VAL  19           HB       VAL  19  -1.527  -6.916  -2.700
  117   1HG1  VAL  19          HG11      VAL  19  -1.826  -6.025  -0.141
  118   2HG1  VAL  19          HG12      VAL  19  -2.138  -4.478  -0.904
  119   3HG1  VAL  19          HG13      VAL  19  -0.615  -5.278  -1.182
  120   1HG2  VAL  19          HG21      VAL  19  -3.429  -7.796  -1.289
  121   2HG2  VAL  19          HG22      VAL  19  -3.934  -7.630  -2.959
  122   3HG2  VAL  19          HG23      VAL  19  -4.444  -6.420  -1.779
  123    H    CYS  20           HN       CYS  20  -2.492  -2.478  -3.081
  124    HA   CYS  20           HA       CYS  20  -5.185  -1.801  -2.299
  125   1HB   CYS  20           HB2      CYS  20  -2.767   0.083  -2.844
  126   2HB   CYS  20           HB1      CYS  20  -4.244   0.647  -2.094
  127    HG   CYS  20           HG       CYS  20  -1.979  -0.947  -0.636
  128    H    LYS  21           HN       LYS  21  -7.127  -1.014  -3.418
  129    HA   LYS  21           HA       LYS  21  -7.153  -0.243  -6.368
  130   1HB   LYS  21           HB2      LYS  21  -9.382  -1.439  -4.552
  131   2HB   LYS  21           HB1      LYS  21  -9.788  -0.786  -6.134
  132   1HG   LYS  21           HG2      LYS  21  -8.465  -2.489  -7.341
  133   2HG   LYS  21           HG1      LYS  21  -7.671  -3.062  -5.892
  134   1HD   LYS  21           HD2      LYS  21  -9.305  -4.625  -5.363
  135   2HD   LYS  21           HD1      LYS  21 -10.668  -3.585  -5.709
  136   1HE   LYS  21           HE2      LYS  21  -9.229  -4.766  -8.211
  137   2HE   LYS  21           HE1      LYS  21 -10.049  -5.913  -7.175
  138   1HZ   LYS  21           HZ1      LYS  21 -11.514  -5.148  -8.985
  139   2HZ   LYS  21           HZ2      LYS  21 -11.402  -3.532  -8.504
  140   3HZ   LYS  21           HZ3      LYS  21 -12.187  -4.685  -7.503
  141    H    GLY  22           HN       GLY  22  -7.997   1.236  -3.082
  142   1HA   GLY  22           HA2      GLY  22  -9.139   3.889  -3.813
  143   2HA   GLY  22           HA1      GLY  22  -8.454   3.441  -2.244
  144    H    ALA  23           HN       ALA  23  -5.649   2.751  -2.714
  145    HA   ALA  23           HA       ALA  23  -3.450   3.214  -3.187
  146   1HB   ALA  23           HB1      ALA  23  -2.747   4.271  -5.422
  147   2HB   ALA  23           HB2      ALA  23  -4.427   4.791  -5.655
  148   3HB   ALA  23           HB3      ALA  23  -4.053   3.079  -5.583
  149    H    ALA  24           HN       ALA  24  -5.034   6.716  -3.209
  150    HA   ALA  24           HA       ALA  24  -2.461   7.890  -1.997
  151   1HB   ALA  24           HB1      ALA  24  -2.949  10.009  -3.216
  152   2HB   ALA  24           HB2      ALA  24  -4.486   9.357  -3.784
  153   3HB   ALA  24           HB3      ALA  24  -2.963   8.648  -4.329
  154    H    ASP  25           HN       ASP  25  -5.463   7.120  -0.320
  155    HA   ASP  25           HA       ASP  25  -5.141   9.333   1.803
  156   1HB   ASP  25           HB2      ASP  25  -7.128   9.782   0.038
  157   2HB   ASP  25           HB1      ASP  25  -7.962   8.432   0.754
  158    H    LYS  26           HN       LYS  26  -7.240   6.228   1.466
  159    HA   LYS  26           HA       LYS  26  -6.160   4.803   3.960
  160   1HB   LYS  26           HB2      LYS  26  -8.460   4.675   5.096
  161   2HB   LYS  26           HB1      LYS  26  -7.926   6.327   4.893
  162   1HG   LYS  26           HG2      LYS  26  -9.577   6.555   2.855
  163   2HG   LYS  26           HG1      LYS  26 -10.134   4.917   3.196
  164   1HD   LYS  26           HD2      LYS  26 -10.900   5.918   5.606
  165   2HD   LYS  26           HD1      LYS  26 -10.575   7.494   4.893
  166   1HE   LYS  26           HE2      LYS  26 -12.450   6.983   3.118
  167   2HE   LYS  26           HE1      LYS  26 -12.775   5.482   3.996
  168   1HZ   LYS  26           HZ1      LYS  26 -13.123   8.288   5.145
  169   2HZ   LYS  26           HZ2      LYS  26 -13.445   6.835   5.997
  170   3HZ   LYS  26           HZ3      LYS  26 -14.358   7.246   4.634
  171    H    CYS  27           HN       CYS  27  -6.352   2.266   3.918
  172    HA   CYS  27           HA       CYS  27  -7.932   0.911   1.703
  173   1HB   CYS  27           HB2      CYS  27  -6.230  -0.807   1.322
  174   2HB   CYS  27           HB1      CYS  27  -5.559   0.756   1.082
  175    HG   CYS  27           HG       CYS  27  -4.112   0.287   3.362
  176    H    THR  28           HN       THR  28  -8.798  -1.407   2.017
  177    HA   THR  28           HA       THR  28  -9.269  -2.509   4.899
  178    HB   THR  28           HB       THR  28 -11.575  -3.382   3.986
  179    HG1  THR  28           HG1      THR  28 -11.215  -1.772   1.573
  180   1HG2  THR  28          HG21      THR  28 -11.512  -0.302   3.943
  181   2HG2  THR  28          HG22      THR  28 -11.728  -1.317   5.374
  182   3HG2  THR  28          HG23      THR  28 -12.955  -1.303   4.118
  183    H    CYS  29           HN       CYS  29  -6.807  -3.156   2.968
  184    HA   CYS  29           HA       CYS  29  -6.977  -6.206   2.635
  185   1HB   CYS  29           HB2      CYS  29  -5.562  -6.070   0.539
  186   2HB   CYS  29           HB1      CYS  29  -7.048  -5.200   0.365
  187    HG   CYS  29           HG       CYS  29  -4.194  -3.883   0.353
  188    H    CYS  30           HN       CYS  30  -4.729  -3.604   4.017
  189    HA   CYS  30           HA       CYS  30  -2.530  -5.547   4.776
  190   1HB   CYS  30           HB2      CYS  30  -2.327  -2.449   4.445
  191   2HB   CYS  30           HB1      CYS  30  -0.981  -3.498   4.766
  192    HG   CYS  30           HG       CYS  30  -0.748  -3.070   2.216
  193    H    ALA  31           H        ALA  31  -5.175  -5.292   6.476
  194    HA   ALA  31           HA       ALA  31  -4.344  -4.158   9.178
  195   1HB   ALA  31          1HB       ALA  31  -6.546  -3.336   8.337
  196   2HB   ALA  31          2HB       ALA  31  -6.811  -4.259   9.800
  197   3HB   ALA  31          3HB       ALA  31  -7.182  -4.979   8.217