*HEADER    METAL BINDING PROTEIN                   01-JUL-01   1JI9              
*TITLE     SOLUTION STRUCTURE OF THE ALPHA-DOMAIN OF MOUSE                       
*TITLE    2 METALLOTHIONEIN-3                                                    
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: METALLOTHIONEIN-III;                                       
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: C-TERMINAL (ALPHA) DOMAIN;                                 
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
*SOURCE   3 ORGANISM_COMMON: MOUSE;                                              
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   5 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE   7 EXPRESSION_SYSTEM_PLASMID: PET3D                                     
*KEYWDS    3-10 HELIX, CD-S CLUSTER, HALF TURN, TYPE II TURN                     
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    G.OZ, K.ZANGGER, I.M.ARMITAGE                                         
*REVDAT   1   03-OCT-01 1JI9    0                                                

! mmt3anoe.tbl
! NOE constraints for C-terminal domain (alpha-domain) of mouse MT-3
set message=off echo=off end
! NH(i)-NH(j)
assign (resid     5 and  name HN   )(resid    6 and  name HN   ) 1.8 0.0 3.2
assign (resid     6 and  name HN   )(resid    7 and  name HN   ) 1.8 0.0 0.9
assign (resid    10 and  name HN   )(resid   11 and  name HN   ) 1.8 0.0 1.5
assign (resid    11 and  name HN   )(resid   12 and  name HN   ) 1.8 0.0 3.2
assign (resid    12 and  name HN   )(resid   13 and  name HN   ) 1.8 0.0 0.9
assign (resid    12 and  name HN   )(resid   14 and  name HN   ) 1.8 0.0 3.2
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    14 and  name HN   )(resid   15 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    16 and  name HN   )(resid   17 and  name HN   ) 1.8 0.0 0.9
assign (resid    11 and  name HN   )(resid   13 and  name HN   ) 1.8 0.0 3.2
assign (resid    11 and  name HN   )(resid   14 and  name HN   ) 1.8 0.0 3.2
assign (resid    17 and  name HN   )(resid   18 and  name HN   ) 1.8 0.0 3.2
assign (resid    18 and  name HN   )(resid   19 and  name HN   ) 1.8 0.0 3.2
assign (resid    19 and  name HN   )(resid   20 and  name HN   ) 1.8 0.0 0.9
assign (resid    20 and  name HN   )(resid   21 and  name HN   ) 1.8 0.0 0.9
assign (resid    21 and  name HN   )(resid   22 and  name HN   ) 1.8 0.0 1.5
assign (resid    22 and  name HN   )(resid   23 and  name HN   ) 1.8 0.0 3.2
assign (resid    23 and  name HN   )(resid   24 and  name HN   ) 1.8 0.0 1.5
assign (resid    24 and  name HN   )(resid   25 and  name HN   ) 1.8 0.0 1.5
assign (resid    24 and  name HN   )(resid   26 and  name HN   ) 1.8 0.0 3.2
assign (resid    25 and  name HN   )(resid   26 and  name HN   ) 1.8 0.0 1.5
assign (resid    26 and  name HN   )(resid   27 and  name HN   ) 1.8 0.0 1.5
assign (resid    29 and  name HN   )(resid   30 and  name HN   ) 1.8 0.0 0.9
assign (resid    31 and  name HN   )(resid   32 and  name HN   ) 1.8 0.0 1.5
assign (resid    32 and  name HN   )(resid   33 and  name HN   ) 1.8 0.0 3.2
assign (resid    34 and  name HN   )(resid   35 and  name HN   ) 1.8 0.0 0.9
assign (resid    33 and  name HN   )(resid   35 and  name HN   ) 1.8 0.0 3.2
assign (resid    35 and  name HN   )(resid   36 and  name HN   ) 1.8 0.0 0.9
assign (resid    36 and  name HN   )(resid   37 and  name HN   ) 1.8 0.0 0.9
assign (resid    35 and  name HN   )(resid   37 and  name HN   ) 1.8 0.0 3.2
assign (resid    33 and  name HN   )(resid   34 and  name HN   ) 1.8 0.0 3.2
assign (resid    34 and  name HN   )(resid   36 and  name HN   ) 1.8 0.0 3.2
assign (resid    30 and  name HN   )(resid   31 and  name HN   ) 1.8 0.0 1.5
! NH(i)-any(j)
assign (resid     2 and  name HN   )(resid    1 and  name HA   ) 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     3 and  name HN   )(resid    2 and  name HA   ) 1.8 0.0 1.5
assign (resid     3 and  name HN   )(resid    2 and  name HB#  ) 1.8 0.0 1.5
assign (resid     3 and  name HN   )(resid    9 and  name HA   ) 1.8 0.0 3.2
assign (resid     3 and  name HN   )(resid    9 and  name HB#  ) 1.8 0.0 3.7
assign (resid     4 and  name HN   )(resid    2 and  name HB#  ) 1.8 0.0 3.2
assign (resid     5 and  name HN   )(resid    4 and  name HB#  ) 1.8 0.0 3.2
assign (resid     5 and  name HN   )(resid    4 and  name HA   ) 1.8 0.0 1.5
assign (resid     6 and  name HN   )(resid    4 and  name HA   ) 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     6 and  name HN   )(resid    5 and  name HB#  ) 1.8 0.0 1.5
assign (resid     6 and  name HN   )(resid    5 and  name HA   ) 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    6 and  name HB#  ) 1.8 0.0 2
assign (resid     7 and  name HN   )(resid    4 and  name HB#  ) 1.8 0.0 3.2
assign (resid     7 and  name HN   )(resid    5 and  name HA   ) 1.8 0.0 3.2
assign (resid     7 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 0.9
assign (resid     9 and  name HN   )(resid    8 and  name HB#  ) 1.8 0.0 2
assign (resid     9 and  name HN   )(resid    2 and  name HB#  ) 1.8 0.0 3.2
assign (resid    10 and  name HN   )(resid    9 and  name HB#  ) 1.8 0.0 2
assign (resid    10 and  name HN   )(resid   11 and  name HB#  ) 1.8 0.0 3.2
assign (resid    11 and  name HN   )(resid    7 and  name HA   ) 1.8 0.0 3.2
assign (resid    11 and  name HN   )(resid    7 and  name HB#  ) 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 HA   ) 1.8 0.0 3.2
assign (resid    11 and  name HN   )(resid    9 and  name HB#  ) 1.8 0.0 3.7
assign (resid    11 and  name HN   )(resid   14 and  name HB#  ) 1.8 0.0 3.7
assign (resid    11 and  name HN   )(resid   10 and  name HA#  ) 1.8 0.0 2
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 3.2
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 3.7
assign (resid    12 and  name HN   )(resid   15 and  name HB#  ) 1.8 0.0 3.7
assign (resid    13 and  name HN   )(resid   11 and  name HB#  ) 1.8 0.0 3.2
assign (resid    13 and  name HN   )(resid   12 and  name HA   ) 1.8 0.0 1.5
assign (resid    13 and  name HN   )(resid   12 and  name HB#  ) 1.8 0.0 1.5
assign (resid    13 and  name HN   )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    12 and  name HN   )(resid   13 and  name HA   ) 1.8 0.0 3.2
assign (resid    13 and  name HN   )(resid   12 and  name HG#  ) 1.8 0.0 3.2
assign (resid    14 and  name HN   )(resid   12 and  name HB#  ) 1.8 0.0 3.2
assign (resid    14 and  name HN   )(resid   12 and  name HA   ) 1.8 0.0 1.5
assign (resid    14 and  name HN   )(resid   13 and  name HB#  ) 1.8 0.0 0.9
assign (resid    14 and  name HN   )(resid   13 and  name HG#  ) 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   14 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 HD#  ) 1.8 0.0 3.2
assign (resid    14 and  name HN   )(resid   11 and  name HB#  ) 1.8 0.0 1.5
assign (resid    14 and  name HN   )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    15 and  name HN   )(resid   13 and  name HA   ) 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   11 and  name HB#  ) 1.8 0.0 3.2
assign (resid    15 and  name HN   )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    15 and  name HN   )(resid   14 and  name HA   ) 1.8 0.0 1.5
assign (resid    15 and  name HN   )(resid   14 and  name HB#  ) 1.8 0.0 3.2
assign (resid    14 and  name HN   )(resid   15 and  name HB#  ) 1.8 0.0 2
assign (resid    16 and  name HN   )(resid   14 and  name HA   ) 1.8 0.0 3.2
assign (resid    16 and  name HN   )(resid   15 and  name HA   ) 1.8 0.0 1.5
assign (resid    16 and  name HN   )(resid   15 and  name HB#  ) 1.8 0.0 2
assign (resid    17 and  name HN   )(resid   14 and  name HA   ) 1.8 0.0 3.2
assign (resid    17 and  name HN   )(resid   15 and  name HA   ) 1.8 0.0 3.2
assign (resid    17 and  name HN   )(resid   16 and  name HA   ) 1.8 0.0 1.5
assign (resid    17 and  name HN   )(resid   16 and  name HB#  ) 1.8 0.0 0.9
assign (resid    16 and  name HN   )(resid   17 and  name HB#  ) 1.8 0.0 3.2
assign (resid    16 and  name HN   )(resid   17 and  name HA   ) 1.8 0.0 3.2
assign (resid    17 and  name HN   )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    17 and  name HN   )(resid   16 and  name HD#  ) 1.8 0.0 3.2
assign (resid    17 and  name HN   )(resid   16 and  name HG#  ) 1.8 0.0 3.2
assign (resid    18 and  name HN   )(resid   17 and  name HA   ) 1.8 0.0 0.9
assign (resid    18 and  name HN   )(resid   17 and  name HB#  ) 1.8 0.0 3.2
assign (resid    18 and  name HN   )(resid   16 and  name HA   ) 1.8 0.0 3.2
assign (resid    18 and  name HN   )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    19 and  name HN   )(resid   18 and  name HA   ) 1.8 0.0 0.9
assign (resid    19 and  name HN   )(resid   18 and  name HB#  ) 1.8 0.0 3.2
assign (resid    19 and  name HN   )(resid   14 and  name HA   ) 1.8 0.0 1.5
assign (resid    19 and  name HN   )(resid   14 and  name HB#  ) 1.8 0.0 3.7
assign (resid    20 and  name HN   )(resid   14 and  name HA   ) 1.8 0.0 3.2
assign (resid    20 and  name HN   )(resid   18 and  name HB#  ) 1.8 0.0 3.2
assign (resid    20 and  name HN   )(resid   18 and  name HA   ) 1.8 0.0 1.5
assign (resid    20 and  name HN   )(resid   19 and  name HB   ) 1.8 0.0 3.2
assign (resid    20 and  name HN   )(resid   19 and  name HG#  ) 1.8 0.0 2
assign (resid    20 and  name HN   )(resid   21 and  name HG#  ) 1.8 0.0 3.7
assign (resid    20 and  name HN   )(resid   21 and  name HB#  ) 1.8 0.0 3.7
assign (resid    21 and  name HN   )(resid   20 and  name HB#  ) 1.8 0.0 3.2
assign (resid    21 and  name HN   )(resid   20 and  name HA   ) 1.8 0.0 1.5
assign (resid    22 and  name HN   )(resid   21 and  name HA   ) 1.8 0.0 1.5
assign (resid    22 and  name HN   )(resid   20 and  name HA   ) 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   21 and  name HB#  ) 1.8 0.0 1.5
assign (resid    22 and  name HN   )(resid   21 and  name HD#  ) 1.8 0.0 3.2
assign (resid    23 and  name HN   )(resid   22 and  name HA#  ) 1.8 0.0 1.5
assign (resid    24 and  name HN   )(resid   23 and  name HA   ) 1.8 0.0 0.9
assign (resid    24 and  name HN   )(resid   23 and  name HG#  ) 1.8 0.0 3.2
assign (resid    25 and  name HN   )(resid   24 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   24 and  name HA   ) 1.8 0.0 3.2
assign (resid    26 and  name HN   )(resid   24 and  name HB#  ) 1.8 0.0 3.2
assign (resid    26 and  name HN   )(resid   24 and  name HG#  ) 1.8 0.0 3.2
assign (resid    27 and  name HN   )(resid   26 and  name HA   ) 1.8 0.0 0.9
assign (resid    27 and  name HN   )(resid   26 and  name HB#  ) 1.8 0.0 2
assign (resid    29 and  name HN   )(resid   28 and  name HB#  ) 1.8 0.0 1.4
assign (resid    29 and  name HN   )(resid   28 and  name HA   ) 1.8 0.0 1.5
assign (resid    30 and  name HN   )(resid   29 and  name HB#  ) 1.8 0.0 1.5
assign (resid    30 and  name HN   )(resid   29 and  name HA   ) 1.8 0.0 1.5
assign (resid    30 and  name HN   )(resid   29 and  name HG#  ) 1.8 0.0 1.5
assign (resid    32 and  name HN   )(resid   31 and  name HA   ) 1.8 0.0 1.5
assign (resid    32 and  name HN   )(resid   31 and  name HB#  ) 1.8 0.0 1.5
assign (resid    32 and  name HN   )(resid   31 and  name HG#  ) 1.8 0.0 3.2
assign (resid    32 and  name HN   )(resid   30 and  name HA   ) 1.8 0.0 3.2
assign (resid    31 and  name HN   )(resid   30 and  name HB#  ) 1.8 0.0 1.4
assign (resid    31 and  name HN   )(resid   29 and  name HA   ) 1.8 0.0 1.5
assign (resid    33 and  name HN   )(resid   32 and  name HB#  ) 1.8 0.0 1.5
assign (resid    33 and  name HN   )(resid   32 and  name HA   ) 1.8 0.0 0.9
assign (resid    33 and  name HN   )(resid   32 and  name HD#  ) 1.8 0.0 1.5
assign (resid    34 and  name HN   )(resid   33 and  name HB#  ) 1.8 0.0 1.5
assign (resid    34 and  name HN   )(resid   33 and  name HA   ) 1.8 0.0 1.5
assign (resid    34 and  name HN   )(resid   35 and  name HA   ) 1.8 0.0 3.2
assign (resid    34 and  name HN   )(resid   35 and  name HB#  ) 1.8 0.0 3.2
assign (resid    35 and  name HN   )(resid   34 and  name HB#  ) 1.8 0.0 3.2
assign (resid    35 and  name HN   )(resid   34 and  name HA   ) 1.8 0.0 1.5
assign (resid    35 and  name HN   )(resid   33 and  name HA   ) 1.8 0.0 3.2
assign (resid    35 and  name HN   )(resid   33 and  name HB#  ) 1.8 0.0 1.5
assign (resid    35 and  name HN   )(resid   36 and  name HA   ) 1.8 0.0 3.2
assign (resid    35 and  name HN   )(resid   36 and  name HB#  ) 1.8 0.0 3.2
assign (resid    36 and  name HN   )(resid   35 and  name HA   ) 1.8 0.0 1.5
assign (resid    36 and  name HN   )(resid   35 and  name HB#  ) 1.8 0.0 1.5
assign (resid    37 and  name HN   )(resid   36 and  name HA   ) 1.8 0.0 1.5
assign (resid    37 and  name HN   )(resid   36 and  name HB#  ) 1.8 0.0 3.2
assign (resid    37 and  name HN   )(resid   35 and  name HA   ) 1.8 0.0 3.2
assign (resid    37 and  name HN   )(resid   34 and  name HA   ) 1.8 0.0 3.2
assign (resid    37 and  name HN   )(resid   13 and  name HG#  ) 1.8 0.0 3.2
assign (resid    36 and  name HN   )(resid   37 and  name HA   ) 1.8 0.0 3.2
assign (resid    36 and  name HN   )(resid   37 and  name HG#  ) 1.8 0.0 3.2
assign (resid    36 and  name HN   )(resid   33 and  name HB#  ) 1.8 0.0 3.2
assign (resid    32 and  name HN   )(resid    6 and  name HB#  ) 1.8 0.0 3.2
assign (resid    32 and  name HN   )(resid    6 and  name HA   ) 1.8 0.0 3.2
assign (resid    33 and  name HN   )(resid    6 and  name HB#  ) 1.8 0.0 1.5
assign (resid    33 and  name HN   )(resid    6 and  name HA   ) 1.8 0.0 1.5
!  Intraresidue NOEs
assign (resid     1 and  name HN   )(resid    1 and  name HB#  ) 1.8 0.0 1.5
assign (resid     1 and  name HN   )(resid    1 and  name HD#  ) 1.8 0.0 1.5
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 HD#  ) 1.8 0.0 3.2
assign (resid     1 and  name HA   )(resid    1 and  name HG#  ) 1.8 0.0 3.2
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 HA   )(resid    2 and  name HB#  ) 1.8 0.0 1.5
assign (resid     3 and  name HN   )(resid    3 and  name HA   ) 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 HA   )(resid    3 and  name HB#  ) 1.8 0.0 1.5
assign (resid     4 and  name HN   )(resid    4 and  name HA   ) 1.8 0.0 1.5
assign (resid     4 and  name HN   )(resid    4 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     5 and  name HN   )(resid    5 and  name HA   ) 1.8 0.0 3.2
assign (resid     5 and  name HN   )(resid    5 and  name HB#  ) 1.8 0.0 3.2
assign (resid     5 and  name HA   )(resid    5 and  name HB#  ) 1.8 0.0 0.9
assign (resid     6 and  name HN   )(resid    6 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 HA   )(resid    6 and  name HB#  ) 1.8 0.0 1.5
assign (resid     7 and  name HN   )(resid    7 and  name HB#  ) 1.8 0.0 0.9
assign (resid     7 and  name HN   )(resid    7 and  name HA   ) 1.8 0.0 0.9
assign (resid     7 and  name HA   )(resid    7 and  name HB#  ) 1.8 0.0 1.5
assign (resid     8 and  name HA   )(resid    8 and  name HB#  ) 1.8 0.0 1.5
assign (resid     8 and  name HG#  )(resid    8 and  name HD#  ) 1.8 0.0 1.5
assign (resid     8 and  name HB#  )(resid    8 and  name HD#  ) 1.8 0.0 3.2
assign (resid     8 and  name HA   )(resid    8 and  name HD#  ) 1.8 0.0 3.2
assign (resid     8 and  name HA   )(resid    8 and  name HG#  ) 1.8 0.0 3.2
assign (resid     9 and  name HN   )(resid    9 and  name HA   ) 1.8 0.0 1.5
assign (resid     9 and  name HN   )(resid    9 and  name HB#  ) 1.8 0.0 1.4
assign (resid     9 and  name HA   )(resid    9 and  name HB#  ) 1.8 0.0 1.4
assign (resid    10 and  name HN   )(resid   10 and  name HA#  ) 1.8 0.0 1.5
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 HA   )(resid   11 and  name HB#  ) 1.8 0.0 1.5
assign (resid    12 and  name HN   )(resid   12 and  name HA   ) 1.8 0.0 1.5
assign (resid    12 and  name HN   )(resid   12 and  name HB#  ) 1.8 0.0 0.9
assign (resid    12 and  name HN   )(resid   12 and  name HG#  ) 1.8 0.0 1.5
assign (resid    12 and  name HA   )(resid   12 and  name HB#  ) 1.8 0.0 0.9
assign (resid    12 and  name HA   )(resid   12 and  name HG#  ) 1.8 0.0 1.5
assign (resid    13 and  name HN   )(resid   13 and  name HA   ) 1.8 0.0 1.5
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 1.5
assign (resid    13 and  name HN   )(resid   13 and  name HE#  ) 1.8 0.0 3.2
assign (resid    13 and  name HN   )(resid   13 and  name HD#  ) 1.8 0.0 3.2
assign (resid    13 and  name HA   )(resid   13 and  name HG#  ) 1.8 0.0 1.5
assign (resid    13 and  name HA   )(resid   13 and  name HD#  ) 1.8 0.0 1.5
assign (resid    13 and  name HA   )(resid   13 and  name HB#  ) 1.8 0.0 0.9
assign (resid    14 and  name HN   )(resid   14 and  name HB#  ) 1.8 0.0 1.4
assign (resid    14 and  name HN   )(resid   14 and  name HA   ) 1.8 0.0 1.5
assign (resid    14 and  name HA   )(resid   14 and  name HB#  ) 1.8 0.0 1.5
assign (resid    15 and  name HN   )(resid   15 and  name HA   ) 1.8 0.0 0.9
assign (resid    15 and  name HN   )(resid   15 and  name HB#  ) 1.8 0.0 1.4
assign (resid    15 and  name HA   )(resid   15 and  name HB#  ) 1.8 0.0 1.4
assign (resid    16 and  name HN   )(resid   16 and  name HB#  ) 1.8 0.0 0.9
assign (resid    16 and  name HN   )(resid   16 and  name HA   ) 1.8 0.0 0.9
assign (resid    16 and  name HN   )(resid   16 and  name HD#  ) 1.8 0.0 3.2
assign (resid    16 and  name HN   )(resid   16 and  name HG#  ) 1.8 0.0 3.2
assign (resid    16 and  name HA   )(resid   16 and  name HB#  ) 1.8 0.0 0.9
assign (resid    16 and  name HA   )(resid   16 and  name HD#  ) 1.8 0.0 1.5
assign (resid    17 and  name HN   )(resid   17 and  name HA   ) 1.8 0.0 0.9
assign (resid    17 and  name HN   )(resid   17 and  name HB#  ) 1.8 0.0 1.5
assign (resid    17 and  name HA   )(resid   17 and  name HB#  ) 1.8 0.0 0.9
assign (resid    18 and  name HN   )(resid   18 and  name HB#  ) 1.8 0.0 1.4
assign (resid    18 and  name HN   )(resid   18 and  name HA   ) 1.8 0.0 1.5
assign (resid    18 and  name HB#  )(resid   18 and  name HA   ) 1.8 0.0 1.5
assign (resid    19 and  name HN   )(resid   19 and  name HA   ) 1.8 0.0 1.5
assign (resid    19 and  name HN   )(resid   19 and  name HB   ) 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 HA   )(resid   19 and  name HB   ) 1.8 0.0 0.9
assign (resid    19 and  name HB   )(resid   19 and  name HG#  ) 1.8 0.0 0.9
assign (resid    19 and  name HA   )(resid   19 and  name HG#  ) 1.8 0.0 2
assign (resid    20 and  name HN   )(resid   20 and  name HA   ) 1.8 0.0 0.9
assign (resid    20 and  name HN   )(resid   20 and  name HB#  ) 1.8 0.0 1.5
assign (resid    20 and  name HA   )(resid   20 and  name HB#  ) 1.8 0.0 1.5
assign (resid    21 and  name HN   )(resid   21 and  name HB#  ) 1.8 0.0 1.5
assign (resid    21 and  name HN   )(resid   21 and  name HA   ) 1.8 0.0 1.5
assign (resid    21 and  name HN   )(resid   21 and  name HG#  ) 1.8 0.0 1.5
assign (resid    21 and  name HN   )(resid   21 and  name HD#  ) 1.8 0.0 3.2
assign (resid    21 and  name HA   )(resid   21 and  name HB#  ) 1.8 0.0 0.9
assign (resid    21 and  name HA   )(resid   21 and  name HG#  ) 1.8 0.0 1.5
assign (resid    21 and  name HA   )(resid   21 and  name HD#  ) 1.8 0.0 1.5
assign (resid    22 and  name HN   )(resid   22 and  name HA#  ) 1.8 0.0 0.9
assign (resid    23 and  name HN   )(resid   23 and  name HB#  ) 1.8 0.0 0.9
assign (resid    23 and  name HN   )(resid   23 and  name HA   ) 1.8 0.0 1.5
assign (resid    23 and  name HN   )(resid   23 and  name HG#  ) 1.8 0.0 1.5
assign (resid    23 and  name HA   )(resid   23 and  name HB#  ) 1.8 0.0 0.9
assign (resid    23 and  name HA   )(resid   23 and  name HG#  ) 1.8 0.0 1.5
assign (resid    24 and  name HN   )(resid   24 and  name HA   ) 1.8 0.0 1.5
assign (resid    24 and  name HN   )(resid   24 and  name HB#  ) 1.8 0.0 0.9
assign (resid    24 and  name HN   )(resid   24 and  name HG#  ) 1.8 0.0 1.5
assign (resid    24 and  name HA   )(resid   24 and  name HB#  ) 1.8 0.0 0.9
assign (resid    24 and  name HA   )(resid   24 and  name HG#  ) 1.8 0.0 1.5
assign (resid    25 and  name HN   )(resid   25 and  name HA#  ) 1.8 0.0 1.5
assign (resid    26 and  name HN   )(resid   26 and  name HA   ) 1.8 0.0 0.9
assign (resid    26 and  name HN   )(resid   26 and  name HB#  ) 1.8 0.0 1.4
assign (resid    26 and  name HA   )(resid   26 and  name HB#  ) 1.8 0.0 1.4
assign (resid    27 and  name HN   )(resid   27 and  name HB#  ) 1.8 0.0 0.9
assign (resid    27 and  name HN   )(resid   27 and  name HG#  ) 1.8 0.0 1.5
assign (resid    27 and  name HN   )(resid   27 and  name HD#  ) 1.8 0.0 3.2
assign (resid    27 and  name HA   )(resid   27 and  name HB#  ) 1.8 0.0 0.9
assign (resid    27 and  name HA   )(resid   27 and  name HG#  ) 1.8 0.0 1.5
assign (resid    27 and  name HA   )(resid   27 and  name HD#  ) 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   28 and  name HB#  ) 1.8 0.0 1.4
assign (resid    28 and  name HA   )(resid   28 and  name HB#  ) 1.8 0.0 1.4
assign (resid    29 and  name HN   )(resid   29 and  name HA   ) 1.8 0.0 1.5
assign (resid    29 and  name HN   )(resid   29 and  name HB#  ) 1.8 0.0 0.9
assign (resid    29 and  name HN   )(resid   29 and  name HG#  ) 1.8 0.0 0.9
assign (resid    29 and  name HA   )(resid   29 and  name HB#  ) 1.8 0.0 0.9
assign (resid    29 and  name HA   )(resid   29 and  name HG#  ) 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   30 and  name HB#  ) 1.8 0.0 1.4
assign (resid    30 and  name HA   )(resid   30 and  name HB#  ) 1.8 0.0 1.4
assign (resid    31 and  name HN   )(resid   31 and  name HA   ) 1.8 0.0 1.5
assign (resid    31 and  name HN   )(resid   31 and  name HB#  ) 1.8 0.0 1.5
assign (resid    31 and  name HN   )(resid   31 and  name HG#  ) 1.8 0.0 1.5
assign (resid    31 and  name HA   )(resid   31 and  name HB#  ) 1.8 0.0 0.9
assign (resid    31 and  name HA   )(resid   31 and  name HG#  ) 1.8 0.0 1.5
assign (resid    32 and  name HN   )(resid   32 and  name HB#  ) 1.8 0.0 1.5
assign (resid    32 and  name HN   )(resid   32 and  name HA   ) 1.8 0.0 1.5
assign (resid    32 and  name HN   )(resid   32 and  name HG#  ) 1.8 0.0 0.9
assign (resid    32 and  name HN   )(resid   32 and  name HD#  ) 1.8 0.0 1.5
assign (resid    32 and  name HA   )(resid   32 and  name HB#  ) 1.8 0.0 1.5
assign (resid    32 and  name HA   )(resid   32 and  name HD#  ) 1.8 0.0 1.5
assign (resid    32 and  name HA   )(resid   32 and  name HG#  ) 1.8 0.0 1.5
assign (resid    33 and  name HN   )(resid   33 and  name HA   ) 1.8 0.0 1.5
assign (resid    33 and  name HN   )(resid   33 and  name HB#  ) 1.8 0.0 1.5
assign (resid    33 and  name HA   )(resid   33 and  name HB#  ) 1.8 0.0 1.5
assign (resid    34 and  name HN   )(resid   34 and  name HA   ) 1.8 0.0 1.5
assign (resid    34 and  name HN   )(resid   34 and  name HB#  ) 1.8 0.0 1.5
assign (resid    34 and  name HA   )(resid   34 and  name HB#  ) 1.8 0.0 0.9
assign (resid    35 and  name HN   )(resid   35 and  name HA   ) 1.8 0.0 1.5
assign (resid    35 and  name HN   )(resid   35 and  name HB#  ) 1.8 0.0 1.5
assign (resid    35 and  name HA   )(resid   35 and  name HB#  ) 1.8 0.0 0.9
assign (resid    36 and  name HN   )(resid   36 and  name HA   ) 1.8 0.0 1.5
assign (resid    36 and  name HN   )(resid   36 and  name HB#  ) 1.8 0.0 0.9
assign (resid    36 and  name HA   )(resid   36 and  name HB#  ) 1.8 0.0 1.5
assign (resid    37 and  name HN   )(resid   37 and  name HA   ) 1.8 0.0 0.9
assign (resid    37 and  name HN   )(resid   37 and  name HB#  ) 1.8 0.0 1.4
assign (resid    37 and  name HN   )(resid   37 and  name HG#  ) 1.8 0.0 1.5
assign (resid    37 and  name HE2# )(resid   37 and  name HG#  ) 1.8 0.0 3.2
assign (resid    37 and  name HE2# )(resid   37 and  name HA   ) 1.8 0.0 3.2
assign (resid    37 and  name HA   )(resid   37 and  name HB#  ) 1.8 0.0 0.9
assign (resid    37 and  name HA   )(resid   37 and  name HG#  ) 1.8 0.0 1.5
! sidechain(i)-sidechain(j)
assign (resid     1 and  name HA   )(resid    9 and  name HB#  ) 1.8 0.0 3.7
assign (resid     2 and  name HA   )(resid    9 and  name HA   ) 1.8 0.0 1.5
assign (resid     2 and  name HB#  )(resid    9 and  name HA   ) 1.8 0.0 3.2
assign (resid     2 and  name HB#  )(resid    9 and  name HB#  ) 1.8 0.0 3.7
assign (resid     2 and  name HA   )(resid    9 and  name HB#  ) 1.8 0.0 3.7
assign (resid     4 and  name HB#  )(resid   28 and  name HB#  ) 1.8 0.0 3.7
assign (resid     6 and  name HA   )(resid   30 and  name HB#  ) 1.8 0.0 3.7
assign (resid     6 and  name HB#  )(resid   30 and  name HB#  ) 1.8 0.0 3.7
assign (resid     6 and  name HB#  )(resid   31 and  name HA   ) 1.8 0.0 3.2
assign (resid     6 and  name HA   )(resid   31 and  name HA   ) 1.8 0.0 3.2
assign (resid     6 and  name HB#  )(resid   31 and  name HA   ) 1.8 0.0 3.7
assign (resid     6 and  name HA   )(resid   32 and  name HA   ) 1.8 0.0 1.5
assign (resid     6 and  name HB#  )(resid   32 and  name HA   ) 1.8 0.0 2
assign (resid     6 and  name HB#  )(resid   33 and  name HA   ) 1.8 0.0 3.2
assign (resid     6 and  name HB#  )(resid   33 and  name HB#  ) 1.8 0.0 2
assign (resid     7 and  name HB#  )(resid    8 and  name HD#  ) 1.8 0.0 1.5
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     7 and  name HA   )(resid   11 and  name HB#  ) 1.8 0.0 3.2
assign (resid     8 and  name HD#  )(resid   11 and  name HB#  ) 1.8 0.0 1.5
assign (resid     8 and  name HG#  )(resid   11 and  name HB#  ) 1.8 0.0 3.2
assign (resid    11 and  name HB#  )(resid   14 and  name HB#  ) 1.8 0.0 1.5
assign (resid    12 and  name HA   )(resid   14 and  name HB#  ) 1.8 0.0 3.2
assign (resid    13 and  name HB#  )(resid   36 and  name HA   ) 1.8 0.0 3.2
assign (resid    13 and  name HD#  )(resid   36 and  name HA   ) 1.8 0.0 1.5
assign (resid    13 and  name HG#  )(resid   36 and  name HA   ) 1.8 0.0 3.2
assign (resid    13 and  name HB#  )(resid   36 and  name HB#  ) 1.8 0.0 3.2
assign (resid    13 and  name HD#  )(resid   36 and  name HB#  ) 1.8 0.0 3.7
assign (resid    13 and  name HG#  )(resid   36 and  name HB#  ) 1.8 0.0 3.7
assign (resid    13 and  name HA   )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    13 and  name HB#  )(resid   19 and  name HG#  ) 1.8 0.0 2
assign (resid    13 and  name HD#  )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    13 and  name HG#  )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    13 and  name HE#  )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    14 and  name HA   )(resid   15 and  name HA   ) 1.8 0.0 3.2
assign (resid    14 and  name HA   )(resid   15 and  name HB#  ) 1.8 0.0 3.7
assign (resid    14 and  name HB#  )(resid   18 and  name HA   ) 1.8 0.0 3.2
assign (resid    14 and  name HA   )(resid   19 and  name HB#  ) 1.8 0.0 3.2
assign (resid    14 and  name HA   )(resid   19 and  name HG#  ) 1.8 0.0 2
assign (resid    17 and  name HA   )(resid   18 and  name HB#  ) 1.8 0.0 3.2
assign (resid    18 and  name HA   )(resid   19 and  name HG#  ) 1.8 0.0 3.7
assign (resid    19 and  name HG#  )(resid   35 and  name HB#  ) 1.8 0.0 3.7
assign (resid    21 and  name HA   )(resid   22 and  name HA#  ) 1.8 0.0 3.2
assign (resid    21 and  name HB#  )(resid   22 and  name HA#  ) 1.8 0.0 3.2
assign (resid    22 and  name HA#  )(resid   26 and  name HB#  ) 1.8 0.0 3.7
assign (resid    24 and  name HA   )(resid   25 and  name HA#  ) 1.8 0.0 3.2
assign (resid    25 and  name HA#  )(resid   26 and  name HB#  ) 1.8 0.0 3.7
assign (resid    31 and  name HA   )(resid   32 and  name HG#  ) 1.8 0.0 3.2
assign (resid    31 and  name HA   )(resid   32 and  name HA   ) 1.8 0.0 3.2
assign (resid    32 and  name HG#  )(resid   37 and  name HE2# ) 1.8 0.0 3.2
assign (resid    33 and  name HA   )(resid   34 and  name HB#  ) 1.8 0.0 3.2
assign (resid    33 and  name HB#  )(resid   34 and  name HB#  ) 1.8 0.0 3.2
assign (resid    34 and  name HA   )(resid   37 and  name HG#  ) 1.8 0.0 1.5
assign (resid    36 and  name HA   )(resid   37 and  name HA   ) 1.8 0.0 3.2
assign (resid    37 and  name HE2# )(resid   34 and  name HA   ) 1.8 0.0 3.2
assign (resid    37 and  name HE2# )(resid   32 and  name HA   ) 1.8 0.0 3.7
assign (resid    37 and  name HE2# )(resid   32 and  name HB#  ) 1.8 0.0 3.2
assign (resid    37 and  name HE2# )(resid   32 and  name HD#  ) 1.8 0.0 3.2
assign (resid    37 and  name HE2# )(resid   32 and  name HG#  ) 1.8 0.0 3.2
set message=on echo=on end

  Entry H atom name         Submitted Coord H atom name
    1   1H    LYS  32          HT1       LYS  32  -7.980   2.062   9.003
    2   2H    LYS  32          HT2       LYS  32  -6.896   1.067   8.154
    3   3H    LYS  32          HT3       LYS  32  -7.944   2.102   7.307
    4    HA   LYS  32           HA       LYS  32  -6.793   4.021   8.454
    5   1HB   LYS  32          HB2       LYS  32  -5.265   1.582   9.321
    6   2HB   LYS  32          HB1       LYS  32  -4.418   3.122   9.171
    7   1HG   LYS  32          HG2       LYS  32  -6.709   3.845  10.522
    8   2HG   LYS  32          HG1       LYS  32  -6.366   2.250  11.192
    9   1HD   LYS  32          HD2       LYS  32  -5.016   3.501  12.574
   10   2HD   LYS  32          HD1       LYS  32  -3.879   3.243  11.251
   11   1HE   LYS  32          HE2       LYS  32  -5.499   5.512  10.584
   12   2HE   LYS  32          HE1       LYS  32  -4.863   5.738  12.226
   13   1HZ   LYS  32          HZ1       LYS  32  -2.670   5.090  11.416
   14   2HZ   LYS  32          HZ2       LYS  32  -3.241   6.460  10.590
   15   3HZ   LYS  32          HZ3       LYS  32  -3.279   4.936   9.841
   16    H    SER  33           HN       SER  33  -4.906   4.975   7.286
   17    HA   SER  33           HA       SER  33  -4.855   4.451   4.519
   18   1HB   SER  33          HB2       SER  33  -2.992   5.770   6.480
   19   2HB   SER  33          HB1       SER  33  -2.573   5.694   4.771
   20    HG   SER  33           HG       SER  33  -3.973   7.520   5.790
   21    H    CYS  34           HN       CYS  34  -3.287   2.827   7.094
   22    HA   CYS  34           HA       CYS  34  -1.556   1.182   7.153
   23   1HB   CYS  34          HB2       CYS  34  -2.356  -0.750   6.003
   24   2HB   CYS  34          HB1       CYS  34  -3.795   0.203   6.351
   25    HG   CYS  34           HG       CYS  34  -4.151   0.589   3.903
   26    H    CYS  35           HN       CYS  35  -0.921   3.541   5.203
   27    HA   CYS  35           HA       CYS  35   1.375   2.254   3.926
   28   1HB   CYS  35          HB2       CYS  35  -1.256   2.372   2.664
   29   2HB   CYS  35          HB1       CYS  35   0.032   3.034   1.665
   30    HG   CYS  35           HG       CYS  35  -0.175   0.403   1.340
   31    H    SER  36           HN       SER  36   2.603   3.619   2.631
   32    HA   SER  36           HA       SER  36   2.146   6.544   3.001
   33   1HB   SER  36          HB2       SER  36   4.417   4.680   2.924
   34   2HB   SER  36          HB1       SER  36   4.657   6.083   1.887
   35    HG   SER  36           HG       SER  36   3.913   6.118   4.632
   36    H    CYS  37           HN       CYS  37   1.938   3.913   0.851
   37    HA   CYS  37           HA       CYS  37   2.039   5.670  -1.575
   38   1HB   CYS  37          HB2       CYS  37   1.916   3.291  -2.651
   39   2HB   CYS  37          HB1       CYS  37   3.430   3.945  -2.063
   40    HG   CYS  37           HG       CYS  37   2.060   1.459  -0.999
   41    H    CYS  38           HN       CYS  38  -0.115   4.471   0.570
   42    HA   CYS  38           HA       CYS  38  -2.374   4.616  -1.322
   43   1HB   CYS  38          HB2       CYS  38  -1.766   2.601   0.816
   44   2HB   CYS  38          HB1       CYS  38  -3.226   2.624  -0.171
   45    HG   CYS  38           HG       CYS  38  -1.159   1.073  -1.128
   46    HA   PRO  39           HA       PRO  39  -4.178   6.774   2.102
   47   1HB   PRO  39          HB2       PRO  39  -6.707   6.964   1.074
   48   2HB   PRO  39          HB1       PRO  39  -5.349   7.917   0.445
   49   1HG   PRO  39          HG2       PRO  39  -6.761   5.679  -0.781
   50   2HG   PRO  39          HG1       PRO  39  -5.689   6.873  -1.520
   51   1HD   PRO  39          HD2       PRO  39  -5.091   4.162  -0.732
   52   2HD   PRO  39          HD1       PRO  39  -4.058   5.316  -1.595
   53    H    ALA  40           HN       ALA  40  -6.626   6.445   3.218
   54    HA   ALA  40           HA       ALA  40  -6.538   3.702   4.282
   55   1HB   ALA  40          HB1       ALA  40  -7.177   6.203   5.219
   56   2HB   ALA  40          HB2       ALA  40  -7.608   4.693   6.025
   57   3HB   ALA  40          HB3       ALA  40  -8.771   5.492   4.966
   58    H    GLY  41           HN       GLY  41  -7.790   4.959   1.520
   59   1HA   GLY  41          HA2       GLY  41 -10.286   3.334   1.643
   60   2HA   GLY  41          HA1       GLY  41 -10.007   4.654   0.510
   61    H    CYS  42           HN       CYS  42  -7.102   3.170   0.397
   62    HA   CYS  42           HA       CYS  42  -7.313   2.108  -2.141
   63   1HB   CYS  42          HB2       CYS  42  -5.361   2.447  -0.379
   64   2HB   CYS  42          HB1       CYS  42  -5.644   0.741  -0.085
   65    HG   CYS  42           HG       CYS  42  -3.906   1.143  -2.088
   66    H    GLU  43           HN       GLU  43  -8.947   0.649  -2.691
   67    HA   GLU  43           HA       GLU  43  -9.772  -1.428  -0.841
   68   1HB   GLU  43          HB2       GLU  43 -10.396  -0.438  -3.565
   69   2HB   GLU  43          HB1       GLU  43 -10.749  -2.143  -3.286
   70   1HG   GLU  43          HG2       GLU  43 -11.730  -0.951  -0.996
   71   2HG   GLU  43          HG1       GLU  43 -12.112   0.240  -2.240
   72    H    LYS  44           HN       LYS  44  -7.158  -0.977  -2.773
   73    HA   LYS  44           HA       LYS  44  -6.630  -3.677  -3.714
   74   1HB   LYS  44          HB2       LYS  44  -5.038  -1.179  -3.119
   75   2HB   LYS  44          HB1       LYS  44  -4.330  -2.601  -3.870
   76   1HG   LYS  44          HG2       LYS  44  -6.569  -0.890  -4.963
   77   2HG   LYS  44          HG1       LYS  44  -4.955  -1.057  -5.630
   78   1HD   LYS  44          HD2       LYS  44  -7.005  -3.250  -5.386
   79   2HD   LYS  44          HD1       LYS  44  -6.506  -2.452  -6.871
   80   1HE   LYS  44          HE2       LYS  44  -4.288  -3.377  -6.733
   81   2HE   LYS  44          HE1       LYS  44  -4.582  -3.968  -5.086
   82   1HZ   LYS  44          HZ1       LYS  44  -6.401  -4.745  -7.262
   83   2HZ   LYS  44          HZ2       LYS  44  -6.055  -5.558  -5.811
   84   3HZ   LYS  44          HZ3       LYS  44  -4.928  -5.565  -7.082
   85    H    CYS  45           HN       CYS  45  -6.291  -1.735  -0.952
   86    HA   CYS  45           HA       CYS  45  -4.565  -3.735   0.465
   87   1HB   CYS  45          HB2       CYS  45  -5.230  -0.831   0.583
   88   2HB   CYS  45          HB1       CYS  45  -4.661  -1.608   2.054
   89    HG   CYS  45           HG       CYS  45  -2.731  -2.428  -0.005
   90    H    ALA  46           HN       ALA  46  -7.704  -2.831   0.030
   91    HA   ALA  46           HA       ALA  46  -8.847  -2.886   2.609
   92   1HB   ALA  46          HB1       ALA  46  -9.554  -3.192  -0.251
   93   2HB   ALA  46          HB2       ALA  46 -10.102  -1.988   0.912
   94   3HB   ALA  46          HB3       ALA  46 -10.787  -3.615   0.932
   95    H    LYS  47           HN       LYS  47  -7.330  -5.382   0.913
   96    HA   LYS  47           HA       LYS  47  -8.997  -7.498   2.063
   97   1HB   LYS  47          HB2       LYS  47  -7.834  -7.170  -0.370
   98   2HB   LYS  47          HB1       LYS  47  -6.604  -8.124   0.460
   99   1HG   LYS  47          HG2       LYS  47  -9.518  -8.918   0.491
  100   2HG   LYS  47          HG1       LYS  47  -8.426  -9.437  -0.794
  101   1HD   LYS  47          HD2       LYS  47  -6.969 -10.533   0.802
  102   2HD   LYS  47          HD1       LYS  47  -7.893  -9.881   2.156
  103   1HE   LYS  47          HE2       LYS  47  -9.188 -11.640   0.058
  104   2HE   LYS  47          HE1       LYS  47  -8.423 -12.311   1.512
  105   1HZ   LYS  47          HZ1       LYS  47  -9.779 -10.880   2.878
  106   2HZ   LYS  47          HZ2       LYS  47 -10.786 -11.805   1.869
  107   3HZ   LYS  47          HZ3       LYS  47 -10.487 -10.172   1.508
  108    H    ASP  48           HN       ASP  48  -5.709  -6.364   1.961
  109    HA   ASP  48           HA       ASP  48  -5.101  -6.890   4.673
  110   1HB   ASP  48          HB2       ASP  48  -5.411  -9.222   4.019
  111   2HB   ASP  48          HB1       ASP  48  -4.322  -9.007   2.648
  112    H    CYS  49           HN       CYS  49  -4.643  -4.867   2.768
  113    HA   CYS  49           HA       CYS  49  -2.887  -3.465   1.981
  114   1HB   CYS  49          HB2       CYS  49  -2.390  -3.969   4.470
  115   2HB   CYS  49          HB1       CYS  49  -1.178  -5.096   3.864
  116    HG   CYS  49           HG       CYS  49  -0.128  -2.960   2.561
  117    H    VAL  50           HN       VAL  50  -2.894  -4.463  -0.127
  118    HA   VAL  50           HA       VAL  50  -1.595  -6.843  -0.872
  119    HB   VAL  50           HB       VAL  50  -1.482  -5.544  -3.120
  120   1HG1  VAL  50          HG11      VAL  50  -3.923  -6.245  -1.539
  121   2HG1  VAL  50          HG12      VAL  50  -3.222  -7.077  -2.927
  122   3HG1  VAL  50          HG13      VAL  50  -4.091  -5.559  -3.155
  123   1HG2  VAL  50          HG21      VAL  50  -2.711  -3.520  -3.276
  124   2HG2  VAL  50          HG22      VAL  50  -1.583  -3.283  -1.943
  125   3HG2  VAL  50          HG23      VAL  50  -3.279  -3.637  -1.618
  126    H    CYS  51           HN       CYS  51  -0.212  -3.743  -0.065
  127    HA   CYS  51           HA       CYS  51   2.372  -4.609  -1.227
  128   1HB   CYS  51          HB2       CYS  51   2.575  -2.026   0.003
  129   2HB   CYS  51          HB1       CYS  51   2.716  -2.435  -1.698
  130    HG   CYS  51           HG       CYS  51   0.499  -1.422  -2.077
  131    H    LYS  52           HN       LYS  52   0.910  -5.346   1.476
  132    HA   LYS  52           HA       LYS  52   2.235  -4.524   3.735
  133   1HB   LYS  52          HB2       LYS  52   0.847  -6.845   2.765
  134   2HB   LYS  52          HB1       LYS  52   2.171  -7.352   3.817
  135   1HG   LYS  52          HG2       LYS  52   0.502  -5.053   4.711
  136   2HG   LYS  52          HG1       LYS  52  -0.210  -6.665   4.803
  137   1HD   LYS  52          HD2       LYS  52   1.697  -7.466   6.113
  138   2HD   LYS  52          HD1       LYS  52   2.479  -5.891   5.971
  139   1HE   LYS  52          HE2       LYS  52   0.293  -4.959   7.057
  140   2HE   LYS  52          HE1       LYS  52   0.034  -6.638   7.571
  141   1HZ   LYS  52          HZ1       LYS  52   1.440  -5.145   9.081
  142   2HZ   LYS  52          HZ2       LYS  52   2.657  -5.320   7.910
  143   3HZ   LYS  52          HZ3       LYS  52   2.045  -6.686   8.713
  144    H    GLY  53           HN       GLY  53   3.518  -6.549   1.203
  145   1HA   GLY  53          HA2       GLY  53   5.863  -7.495   2.482
  146   2HA   GLY  53          HA1       GLY  53   5.714  -7.247   0.741
  147    H    GLU  54           HN       GLU  54   7.104  -6.043   3.638
  148    HA   GLU  54           HA       GLU  54   7.692  -3.374   2.538
  149   1HB   GLU  54          HB2       GLU  54   8.108  -4.901   5.079
  150   2HB   GLU  54          HB1       GLU  54   9.141  -3.503   4.774
  151   1HG   GLU  54          HG2       GLU  54   6.535  -2.695   4.070
  152   2HG   GLU  54          HG1       GLU  54   6.372  -3.563   5.596
  153    H    GLU  55           HN       GLU  55   8.644  -5.360   0.857
  154    HA   GLU  55           HA       GLU  55  11.536  -5.707   1.380
  155   1HB   GLU  55          HB2       GLU  55   9.619  -6.634  -0.773
  156   2HB   GLU  55          HB1       GLU  55  11.299  -7.154  -0.637
  157   1HG   GLU  55          HG2       GLU  55   9.439  -7.435   1.705
  158   2HG   GLU  55          HG1       GLU  55   9.421  -8.637   0.414
  159    H    GLY  56           HN       GLY  56  10.481  -5.419  -1.877
  160   1HA   GLY  56          HA2       GLY  56  12.111  -2.967  -2.196
  161   2HA   GLY  56          HA1       GLY  56  11.568  -4.018  -3.507
  162    H    ALA  57           HN       ALA  57   8.918  -3.800  -1.671
  163    HA   ALA  57           HA       ALA  57   7.702  -1.768  -3.377
  164   1HB   ALA  57          HB1       ALA  57   5.780  -2.644  -1.706
  165   2HB   ALA  57          HB2       ALA  57   6.940  -3.968  -1.577
  166   3HB   ALA  57          HB3       ALA  57   6.277  -3.525  -3.151
  167    H    LYS  58           HN       LYS  58   9.577  -0.787  -1.537
  168    HA   LYS  58           HA       LYS  58   8.958   0.177   0.927
  169   1HB   LYS  58          HB2       LYS  58  10.213   1.368  -1.521
  170   2HB   LYS  58          HB1       LYS  58  10.068   2.351  -0.061
  171   1HG   LYS  58          HG2       LYS  58  12.140   1.335   0.274
  172   2HG   LYS  58          HG1       LYS  58  11.063   0.222   1.118
  173   1HD   LYS  58          HD2       LYS  58  11.297  -1.421  -0.458
  174   2HD   LYS  58          HD1       LYS  58  11.472  -0.270  -1.783
  175   1HE   LYS  58          HE2       LYS  58  13.676  -0.957  -1.670
  176   2HE   LYS  58          HE1       LYS  58  13.748   0.270  -0.389
  177   1HZ   LYS  58          HZ1       LYS  58  13.441  -1.310   1.262
  178   2HZ   LYS  58          HZ2       LYS  58  14.480  -2.111   0.183
  179   3HZ   LYS  58          HZ3       LYS  58  12.819  -2.470   0.193
  180    H    ALA  59           HN       ALA  59   7.366   1.446   1.820
  181    HA   ALA  59           HA       ALA  59   5.228   2.500   0.101
  182   1HB   ALA  59          HB1       ALA  59   5.437   2.946   3.053
  183   2HB   ALA  59          HB2       ALA  59   5.206   1.299   2.464
  184   3HB   ALA  59          HB3       ALA  59   4.016   2.546   2.090
  185    H    GLU  60           HN       GLU  60   7.806   3.695   2.123
  186    HA   GLU  60           HA       GLU  60   7.361   6.370   2.482
  187   1HB   GLU  60          HB2       GLU  60   9.804   6.569   2.201
  188   2HB   GLU  60          HB1       GLU  60   9.383   5.080   3.054
  189   1HG   GLU  60          HG2       GLU  60   9.384   3.918   0.833
  190   2HG   GLU  60          HG1       GLU  60  10.065   5.389   0.138
  191    H    ALA  61           HN       ALA  61   8.098   4.724  -0.420
  192    HA   ALA  61           HA       ALA  61   8.738   6.550  -2.356
  193   1HB   ALA  61          HB1       ALA  61   8.308   4.347  -3.035
  194   2HB   ALA  61          HB2       ALA  61   6.924   5.208  -3.710
  195   3HB   ALA  61          HB3       ALA  61   6.751   4.303  -2.207
  196    H    GLU  62           HN       GLU  62   5.751   6.401  -0.582
  197    HA   GLU  62           HA       GLU  62   4.156   8.102  -0.240
  198   1HB   GLU  62          HB2       GLU  62   5.154   9.231  -2.833
  199   2HB   GLU  62          HB1       GLU  62   4.184  10.044  -1.616
  200   1HG   GLU  62          HG2       GLU  62   6.294   9.300  -0.096
  201   2HG   GLU  62          HG1       GLU  62   7.098   9.527  -1.649
  202    H    LYS  63           HN       LYS  63   4.740   6.312  -3.045
  203    HA   LYS  63           HA       LYS  63   1.940   5.658  -3.343
  204   1HB   LYS  63          HB2       LYS  63   1.943   6.409  -5.681
  205   2HB   LYS  63          HB1       LYS  63   2.140   7.734  -4.524
  206   1HG   LYS  63          HG2       LYS  63   3.840   8.106  -6.073
  207   2HG   LYS  63          HG1       LYS  63   4.652   7.263  -4.750
  208   1HD   LYS  63          HD2       LYS  63   5.094   5.490  -6.021
  209   2HD   LYS  63          HD1       LYS  63   3.417   5.390  -6.557
  210   1HE   LYS  63          HE2       LYS  63   3.970   6.268  -8.585
  211   2HE   LYS  63          HE1       LYS  63   4.761   7.655  -7.811
  212   1HZ   LYS  63          HZ1       LYS  63   6.243   6.070  -9.119
  213   2HZ   LYS  63          HZ2       LYS  63   6.008   4.972  -7.843
  214   3HZ   LYS  63          HZ3       LYS  63   6.745   6.475  -7.551
  215    H    CYS  64           HN       CYS  64   1.680   3.754  -4.635
  216    HA   CYS  64           HA       CYS  64   4.275   2.339  -5.151
  217   1HB   CYS  64          HB2       CYS  64   2.819   0.256  -4.770
  218   2HB   CYS  64          HB1       CYS  64   3.220   1.230  -3.364
  219    HG   CYS  64           HG       CYS  64   0.428   1.247  -4.761
  220    H    SER  65           HN       SER  65   3.347   0.149  -6.523
  221    HA   SER  65           HA       SER  65   2.023   1.292  -8.956
  222   1HB   SER  65          HB2       SER  65   4.444   1.265  -9.216
  223   2HB   SER  65          HB1       SER  65   4.516  -0.408  -8.671
  224    HG   SER  65           HG       SER  65   4.257  -0.879 -10.700
  225    H    CYS  66           HN       CYS  66   1.256  -0.679  -6.642
  226    HA   CYS  66           HA       CYS  66   0.624  -3.044  -8.372
  227   1HB   CYS  66          HB2       CYS  66  -0.134  -3.695  -5.787
  228   2HB   CYS  66          HB1       CYS  66   1.373  -4.164  -6.552
  229    HG   CYS  66           HG       CYS  66   2.064  -2.989  -4.365
  230    H    CYS  67           HN       CYS  67  -0.761  -0.826  -6.070
  231    HA   CYS  67           HA       CYS  67  -3.497  -1.721  -6.426
  232   1HB   CYS  67          HB2       CYS  67  -2.226   0.755  -5.231
  233   2HB   CYS  67          HB1       CYS  67  -3.871   0.206  -4.918
  234    HG   CYS  67           HG       CYS  67  -1.809  -0.659  -3.196
  235    H    GLN  68           HN       GLN  68  -1.556   0.982  -7.481
  236    HA   GLN  68           HA       GLN  68  -3.222   2.750  -8.690
  237   1HB   GLN  68          HB2       GLN  68  -0.731   1.476  -9.860
  238   2HB   GLN  68          HB1       GLN  68  -1.414   3.012 -10.398
  239   1HG   GLN  68          HG2       GLN  68  -1.089   2.904  -7.497
  240   2HG   GLN  68          HG1       GLN  68   0.440   2.687  -8.350
  241   1HE2  GLN  68          HE21      GLN  68   1.367   4.763  -8.148
  242   2HE2  GLN  68          HE22      GLN  68   0.623   6.187  -8.696