*HEADER   GLYCOPROTEIN                            22-APR-98   1BA6    
*TITLE    SOLUTION STRUCTURE OF THE METHIONINE-OXIDIZED AMYLOID       
*TITLE   2 BETA-PEPTIDE (1-40).  DOES OXIDATION AFFECT CONFORMATIONAL 
*TITLE   3 SWITCHING?  NMR, 10 STRUCTURES                             
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: AMYLOID BETA-PEPTIDE;                            
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 FRAGMENT: ABETA;                                           
*COMPND  5 ENGINEERED: YES;                                           
*COMPND  6 MUTATION: INS(MO);                                         
*COMPND  7 OTHER_DETAILS: METHIONINE OXIDIZED                         
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES;                                            
*SOURCE  3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                         
*SOURCE  4 ORGANISM_COMMON: HUMAN                                     
*KEYWDS   GLYCOPROTEIN, OXIDIZED AMYLOID BETA-PEPTIDE, ALZHEIMER'S    
*KEYWDS  2 DISEASE, METHIONINE SULFOXIDE                              
*EXPDTA   NMR, 10 STRUCTURES                                          
*AUTHOR   A.A.WATSON,D.P.FAIRLIE,D.J.CRAIK                            
*REVDAT  1   17-JUN-98 1BA6    0                                      
 
!!  intrares, sequential, (i,i+2), (i,i+3), (i,i+4)
!! (i,i+3)
!! intraresidue restraints. 
!! no intrares,   sequential,   (i,i+3)                          
assign (resid   1 and name  HA  )(resid   2 and name  HN   ) 0.0 0.0 2.7 ! s                                            
assign (resid   1 and name  HB1 )(resid   2 and name  HN   ) 0.0 0.0 5.0 ! w
assign (resid   1 and name  HB2 )(resid   2 and name  HN   ) 0.0 0.0 5.0 ! w
assign (resid   2 and name  HB* )(resid   2 and name  HN   ) 0.0 0.0 4.2 ! s+1.5
assign (resid   2 and name  HN  )(resid   2 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   2 and name  HN  )(resid   2 and name  HB*  ) 0.0 0.0 4.2 ! s+1.5
assign (resid   2 and name  HN  )(resid   3 and name  HN   ) 0.0 0.0 3.5 ! m
assign (resid   2 and name  HA  )(resid   2 and name  HB*  ) 0.0 0.0 4.2 ! s+1.5
assign (resid   3 and name  HB1 )(resid   3 and name  HA   ) 0.0 0.0 3.5 ! m
assign (resid   3 and name  HB2 )(resid   3 and name  HA   ) 0.0 0.0 3.5 ! m
assign (resid   3 and name  HG* )(resid   3 and name  HA   ) 0.0 0.0 6.0 ! w+1
assign (resid   3 and name  HN  )(resid   2 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   3 and name  HN  )(resid   2 and name  HB*  ) 0.0 0.0 5.0 ! m+1.5
assign (resid   3 and name  HN  )(resid   3 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   3 and name  HN  )(resid   3 and name  HB1  ) 0.0 0.0 3.5 ! m overlap
assign (resid   3 and name  HN  )(resid   3 and name  HB2  ) 0.0 0.0 3.5 ! m overlap
assign (resid   3 and name  HN  )(resid   3 and name  HG*  ) 0.0 0.0 4.5 ! m+1
assign (resid   3 and name  HN  )(resid   4 and name  HN   ) 0.0 0.0 3.5 ! m
assign (resid   4 and name  HB1 )(resid   4 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   4 and name  HB2 )(resid   4 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   4 and name  HB2 )(resid   4 and name  HB1  ) 0.0 0.0 2.7 ! s
assign (resid   4 and name  HD* )(resid   2 and name  HB*  ) 0.0 0.0 8.9 ! w+1.5 +2.4 
assign (resid   4 and name  HD* )(resid   4 and name  HA   ) 0.0 0.0 4.7 ! s+2
assign (resid   4 and name  HD* )(resid   4 and name  HB1  ) 0.0 0.0 4.7 ! s+2
assign (resid   4 and name  HD* )(resid   4 and name  HB2  ) 0.0 0.0 4.7 ! s+2
assign (resid   4 and name  HN  )(resid   2 and name  HB*  ) 0.0 0.0 6.5 ! w+1.5, i,i+2
assign (resid   4 and name  HN  )(resid   3 and name  HA   ) 0.0 0.0 2.8 ! s
assign (resid   4 and name  HN  )(resid   4 and name  HA   ) 0.0 0.0 2.8 ! s
assign (resid   4 and name  HN  )(resid   4 and name  HB1  ) 0.0 0.0 3.5 ! m
assign (resid   4 and name  HN  )(resid   4 and name  HB2  ) 0.0 0.0 3.5 ! m
assign (resid   4 and name  HN  )(resid   4 and name  HD*  ) 0.0 0.0 5.5 ! m+2
assign (resid   5 and name  HN  )(resid   5 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   5 and name  HN  )(resid   5 and name  HB1  ) 0.0 0.0 3.5 ! m
assign (resid   5 and name  HN  )(resid   5 and name  HB2  ) 0.0 0.0 3.5 ! m
assign (resid   5 and name  HN  )(resid   5 and name  HG*  ) 0.0 0.0 4.5 ! m+1
assign (resid   5 and name  HN  )(resid   4 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   5 and name  HN  )(resid   4 and name  HB1  ) 0.0 0.0 5.0 ! w
assign (resid   5 and name  HN  )(resid   4 and name  HB2  ) 0.0 0.0 3.5 ! m
assign (resid   6 and name  HB1 )(resid   6 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   6 and name  HB2 )(resid   6 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   6 and name  HB2 )(resid   6 and name  HB1  ) 0.0 0.0 2.7 ! s
assign (resid   6 and name  HN  )(resid   5 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   6 and name  HN  )(resid   5 and name  HB2  ) 0.0 0.0 5.0 ! w
assign (resid   6 and name  HN  )(resid   5 and name  HG*  ) 0.0 0.0 6.0 ! w+1
assign (resid   6 and name  HN  )(resid   5 and name  HN   ) 0.0 0.0 3.5 ! m
assign (resid   6 and name  HN  )(resid   6 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   6 and name  HN  )(resid   6 and name  HB1  ) 0.0 0.0 2.7 ! s
assign (resid   6 and name  HN  )(resid   6 and name  HB2  ) 0.0 0.0 3.5 ! m
assign (resid   7 and name  HB1 )(resid   7 and name  HA   ) 0.0 0.0 3.5 ! m
assign (resid   7 and name  HB2 )(resid   7 and name  HA   ) 0.0 0.0 3.5 ! m
assign (resid   7 and name  HN  )(resid   7 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   7 and name  HN  )(resid   7 and name  HB1  ) 0.0 0.0 3.5 ! m
assign (resid   7 and name  HN  )(resid   7 and name  HB2  ) 0.0 0.0 3.5 ! m
assign (resid   7 and name  HN  )(resid   6 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   7 and name  HN  )(resid   6 and name  HN   ) 0.0 0.0 3.5 ! m
assign (resid   8 and name  HB* )(resid   8 and name  HA   ) 0.0 0.0 4.5 ! m+1
assign (resid   8 and name  HN  )(resid   7 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   8 and name  HN  )(resid   7 and name  HB1  ) 0.0 0.0 5.0 ! w
assign (resid   8 and name  HN  )(resid   7 and name  HB2  ) 0.0 0.0 5.0 ! w
assign (resid   8 and name  HN  )(resid   8 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   8 and name  HN  )(resid   8 and name  HB*  ) 0.0 0.0 3.7 ! s+1
assign (resid   9 and name  HN  )(resid   9 and name  HA1  ) 0.0 0.0 3.5 ! m
assign (resid   9 and name  HN  )(resid   9 and name  HA2  ) 0.0 0.0 3.5 ! m
assign (resid   9 and name  HN  )(resid   8 and name  HA   ) 0.0 0.0 2.7 ! s
assign (resid   11 and name HN  )(resid   10 and name HA   ) 0.0 0.0 5.0 ! w overlap
assign (resid   10 and name HN  )(resid   11 and name HB1  ) 0.0 0.0 5.0 ! w
assign (resid   10 and name HN  )(resid   11 and name HB2  ) 0.0 0.0 3.5 ! m
assign (resid   10 and name HN  )(resid   11 and name HG*  ) 0.0 0.0 6.0 ! w+1
assign (resid   10 and name HN  )(resid   10 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   10 and name HN  )(resid   10 and name HB*  ) 0.0 0.0 2.7 ! s
!assign (resid   11 and name HB1 )(resid   10 and name HA   ) 0.0 0.0 5.0 ! m to w, uncertain 3/98
!assign (resid   11 and name HB2 )(resid   10 and name HA   ) 0.0 0.0 3.5 ! m uncertain 3/98
assign (resid   11 and name HG* )(resid   10 and name HA   ) 0.0 0.0 6.0 ! w+1
assign (resid   11 and name HN  )(resid   11 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   11 and name HN  )(resid   11 and name HB1  ) 0.0 0.0 3.5 ! m
assign (resid   11 and name HN  )(resid   11 and name HB2  ) 0.0 0.0 3.5 ! m
assign (resid   11 and name HN  )(resid   11 and name HG*  ) 0.0 0.0 6.0 ! w+1
assign (resid   11 and name HN  )(resid   10 and name HB*  ) 0.0 0.0 6.0 ! w+1
assign (resid   12 and name HN  )(resid   12 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   12 and name HN  )(resid   12 and name HB   ) 0.0 0.0 2.7 ! s
assign (resid   12 and name HN  )(resid   12 and name HG*  ) 0.0 0.0 5.9 ! m+2.4
!assign (resid   13 and name HA  )(resid   13 and name HA   ) 0.0 0.0 3.5 ! w/m
assign (resid   13 and name HD2 )(resid   13 and name HA   ) 0.0 0.0 3.5 ! w
assign (resid   13 and name HD2 )(resid   15 and name HB*  ) 0.0 0.0 6.0 ! vw+1
assign (resid   13 and name HD2 )(resid   15 and name HG*  ) 0.0 0.0 6.0 ! vw+1
assign (resid   13 and name HN  )(resid   13 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   13 and name HN  )(resid   13 and name HB*  ) 0.0 0.0 2.7 ! s
assign (resid   13 and name HN  )(resid   13 and name HD2  ) 0.0 0.0 5.0 !vvw
assign (resid   13 and name HN  )(resid   14 and name HN   ) 0.0 0.0 2.7 ! s
assign (resid   13 and name HN  )(resid   12 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   13 and name HN  )(resid   12 and name HB   ) 0.0 0.0 3.5 ! m
assign (resid   13 and name HN  )(resid   12 and name HG*  ) 0.0 0.0 5.9 ! m+2.4
assign (resid   13 and name HN  )(resid   12 and name HN   ) 0.0 0.0 5.0 ! w
assign (resid   14 and name HB1 )(resid   14 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   14 and name HB2 )(resid   14 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   14 and name HB2 )(resid   14 and name HB1  ) 0.0 0.0 2.7 ! s
assign (resid   14 and name HN  )(resid   13 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   14 and name HN  )(resid   13 and name HB*  ) 0.0 0.0 4.5 ! m+1
assign (resid   14 and name HN  )(resid   14 and name HA   ) 0.0 0.0 3.5 ! m
assign (resid   14 and name HN  )(resid   14 and name HB1  ) 0.0 0.0 3.5 ! m
assign (resid   14 and name HN  )(resid   14 and name HB2  ) 0.0 0.0 3.5 ! m
assign (resid   15 and name HA  )(resid   15 and name HB*  ) 0.0 0.0 4.5 ! m+1
assign (resid   15 and name HA  )(resid   15 and name HG*  ) 0.0 0.0 3.5 ! m
assign (resid   15 and name HA  )(resid   17 and name HN   ) 0.0 0.0 6.0 ! w
assign (resid   15 and name HN  )(resid   15 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   15 and name HN  )(resid   15 and name HB*  ) 0.0 0.0 3.7 ! s+1
assign (resid   15 and name HN  )(resid   15 and name HG*  ) 0.0 0.0 4.5 ! m+1
assign (resid   15 and name HN  )(resid   14 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   15 and name HN  )(resid   14 and name HB1  ) 0.0 0.0 5.0 ! vw
assign (resid   15 and name HN  )(resid   14 and name HB2  ) 0.0 0.0 5.0 ! w
assign (resid   15 and name HN  )(resid   14 and name HN   ) 0.0 0.0 5.0 ! w
!assign (resid   15 and name HN  )(resid   16 and name HA   ) 0.0 0.0 3.5 ! m overlap, incorrect 3/98
assign (resid   15 and name HN  )(resid   16 and name HN   ) 0.0 0.0 3.5 ! m
assign (resid   16 and name HA  )(resid   16 and name HB1  ) 0.0 0.0 3.5 ! m
assign (resid   16 and name HB2 )(resid   16 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   16 and name HA  )(resid   16 and name HD1  ) 0.0 0.0 5.0 ! w
assign (resid   16 and name HA  )(resid   16 and name HD2  ) 0.0 0.0 5.0 ! w
assign (resid   16 and name HA  )(resid   16 and name HG*  ) 0.0 0.0 4.5 ! m+1
assign (resid   16 and name HN  )(resid   15 and name HA   ) 0.0 0.0 3.5 ! m
assign (resid   16 and name HN  )(resid   17 and name HN   ) 0.0 0.0 2.7 ! s
assign (resid   16 and name HN  )(resid   16 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   16 and name HN  )(resid   16 and name HB1  ) 0.0 0.0 3.5 ! m overlap
assign (resid   16 and name HN  )(resid   16 and name HB2  ) 0.0 0.0 2.7 ! s
assign (resid   16 and name HN  )(resid   16 and name HD1  ) 0.0 0.0 3.5 ! m
assign (resid   16 and name HN  )(resid   16 and name HD2  ) 0.0 0.0 5.0 ! w
assign (resid   16 and name HN  )(resid   16 and name HG*  ) 0.0 0.0 6.0 ! w+1
assign (resid   17 and name HA  )(resid   17 and name HB*  ) 0.0 0.0 6.0 ! w+1
assign (resid   17 and name HA  )(resid   17 and name HD1* ) 0.0 0.0 6.5 ! w+1.5
assign (resid   17 and name HA  )(resid   17 and name HD2* ) 0.0 0.0 6.5 ! w+1.5
assign (resid   17 and name HN  )(resid   14 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   17 and name HN  )(resid   17 and name HA   ) 0.0 0.0 3.5 ! m
assign (resid   17 and name HN  )(resid   17 and name HB*  ) 0.0 0.0 4.5 ! m+1
assign (resid   17 and name HN  )(resid   17 and name HD2* ) 0.0 0.0 6.5 ! w+1.5
assign (resid   17 and name HN  )(resid   16 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   18 and name HA  )(resid   18 and name HB   ) 0.0 0.0 2.7 ! s
assign (resid   18 and name HA  )(resid   18 and name HG1* ) 0.0 0.0 5.0 ! m+1.5
assign (resid   18 and name HA  )(resid   18 and name HG2* ) 0.0 0.0 4.2 ! s+1.5
assign (resid   18 and name HB  )(resid   18 and name HG2* ) 0.0 0.0 4.2 ! s+1.5
assign (resid   18 and name HN  )(resid   18 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   18 and name HN  )(resid   17 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   18 and name HN  )(resid   17 and name HN   ) 0.0 0.0 5.0 ! w
assign (resid   18 and name HN  )(resid   18 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   18 and name HN  )(resid   18 and name HB   ) 0.0 0.0 3.5 ! s to m as viol
assign (resid   18 and name HN  )(resid   18 and name HG1* ) 0.0 0.0 2.7 ! s
assign (resid   18 and name HN  )(resid   18 and name HG2* ) 0.0 0.0 2.7 ! s
assign (resid   19 and name HB* )(resid   19 and name HA   ) 0.0 0.0 3.7 ! s+1
assign (resid   19 and name HB* )(resid   16 and name HA   ) 0.0 0.0 4.5 ! m+1
assign (resid   19 and name HD* )(resid   19 and name HA   ) 0.0 0.0 5.1 ! s+2
assign (resid   19 and name HD* )(resid   19 and name HB*  ) 0.0 0.0 5.1 ! s+2+1
assign (resid   19 and name HD* )(resid   18 and name HG1* ) 0.0 0.0 6.2 ! s+2+1.5
assign (resid   19 and name HD* )(resid   24 and name HG1* ) 0.0 0.0 8.5 ! w+2+1.5
assign (resid   19 and name HN  )(resid   19 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   19 and name HN  )(resid   19 and name HB*  ) 0.0 0.0 4.5 ! m+1
assign (resid   19 and name HN  )(resid   19 and name HD*  ) 0.0 0.0 5.5 ! m+2.0
assign (resid   19 and name HN  )(resid   18 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   19 and name HN  )(resid   18 and name HN   ) 0.0 0.0 3.5 ! m
assign (resid   20 and name HB* )(resid   17 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   20 and name HB* )(resid   20 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   20 and name HD* )(resid   20 and name HA   ) 0.0 0.0 4.7 ! s+2
assign (resid   20 and name HD* )(resid   20 and name HB*  ) 0.0 0.0 6.7 ! s+2+1
!assign (resid   20 and name HD* )(resid   18 and name HG1* ) 0.0 0.0 7.0 ! m+1.5+2 not there
assign (resid   20 and name HD* )(resid   18 and name HG2* ) 0.0 0.0 8.5 ! w+1.5+2
assign (resid   20 and name HD* )(resid   24 and name HG1* ) 0.0 0.0 6.2 ! s+2+1.5
assign (resid   20 and name HD* )(resid   24 and name HG2* ) 0.0 0.0 8.5 ! w+3.5
assign (resid   20 and name HN  )(resid   17 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   20 and name HN  )(resid   19 and name HN   ) 0.0 0.0 2.7 ! s overlap
assign (resid   20 and name HN  )(resid   20 and name HA   ) 0.0 0.0 2.7 ! s overlap
assign (resid   20 and name HN  )(resid   20 and name HB*  ) 0.0 0.0 4.2 ! s+1.5
assign (resid   20 and name HN  )(resid   20 and name HD*  ) 0.0 0.0 7.0 ! w +2
assign (resid   21 and name HA  )(resid   21 and name HB*  ) 0.0 0.0 4.2 ! s+1.5
assign (resid   21 and name HA  )(resid   24 and name HG1* ) 0.0 0.0 6.5 ! w+1.5
assign (resid   21 and name HN  )(resid   21 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   21 and name HN  )(resid   21 and name HB*  ) 0.0 0.0 4.2 ! s+1.5
assign (resid   21 and name HN  )(resid   22 and name HN   ) 0.0 0.0 2.7 ! s
assign (resid   21 and name HN  )(resid   20 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   21 and name HN  )(resid   20 and name HB*  ) 0.0 0.0 3.7 ! s+1
assign (resid   21 and name HN  )(resid   20 and name HD*  ) 0.0 0.0 7.0 ! w+2
assign (resid   21 and name HN  )(resid   18 and name HA   ) 0.0 0.0 5.0 ! w 
assign (resid   21 and name HN  )(resid   17 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   22 and name HG1 )(resid   22 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   22 and name HG2 )(resid   22 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   22 and name HG2 )(resid   22 and name HG1  ) 0.0 0.0 2.7 ! s
assign (resid   22 and name HG1 )(resid   22 and name HB1  ) 0.0 0.0 3.5 ! m
assign (resid   22 and name HG2 )(resid   22 and name HB2  ) 0.0 0.0 2.7 ! s
assign (resid   22 and name HB1 )(resid   19 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   22 and name HB2 )(resid   19 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   22 and name HB1 )(resid   22 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   22 and name HB2 )(resid   22 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   22 and name HN  )(resid   21 and name HA   ) 0.0 0.0 3.5 ! m
assign (resid   22 and name HN  )(resid   23 and name HN   ) 0.0 0.0 3.5 ! m
assign (resid   22 and name HN  )(resid   22 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   22 and name HN  )(resid   22 and name HG1  ) 0.0 0.0 3.5 ! m
assign (resid   22 and name HN  )(resid   22 and name HG2  ) 0.0 0.0 3.5 ! m
assign (resid   22 and name HN  )(resid   18 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   23 and name HB1 )(resid   23 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   23 and name HB2 )(resid   23 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   23 and name HB1 )(resid   20 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   23 and name HB2 )(resid   20 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   23 and name HN  )(resid   21 and name HB*  ) 0.0 0.0 6.0 ! w+1
assign (resid   23 and name HN  )(resid   23 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   23 and name HN  )(resid   23 and name HB1  ) 0.0 0.0 3.5 ! m
assign (resid   23 and name HN  )(resid   23 and name HB2  ) 0.0 0.0 3.5 ! m
assign (resid   23 and name HN  )(resid   22 and name HB*  ) 0.0 0.0 6.0 ! w+1
assign (resid   23 and name HN  )(resid   20 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   23 and name HN  )(resid   24 and name HG1* ) 0.0 0.0 6.5 ! w+1.5
assign (resid   24 and name HA  )(resid   24 and name HB   ) 0.0 0.0 2.7 ! s
assign (resid   24 and name HA  )(resid   24 and name HG1* ) 0.0 0.0 4.2 ! s+1.5
assign (resid   24 and name HA  )(resid   24 and name HG2* ) 0.0 0.0 4.2 ! s+1.5
assign (resid   24 and name HB  )(resid   24 and name HG1* ) 0.0 0.0 4.2 ! s+1.5
assign (resid   24 and name HN  )(resid   21 and name HA   ) 0.0 0.0 3.5 ! m
assign (resid   24 and name HN  )(resid   21 and name HB*  ) 0.0 0.0 6.0 ! w+1
assign (resid   24 and name HN  )(resid   23 and name HA   ) 0.0 0.0 3.5 ! m 
assign (resid   24 and name HN  )(resid   23 and name HB1  ) 0.0 0.0 5.0 ! w
assign (resid   24 and name HN  )(resid   23 and name HB2  ) 0.0 0.0 5.0 ! w
assign (resid   24 and name HN  )(resid   20 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   24 and name HN  )(resid   24 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   24 and name HN  )(resid   24 and name HB   ) 0.0 0.0 3.5 ! s to m as viol
assign (resid   24 and name HN  )(resid   24 and name HG1* ) 0.0 0.0 5.0 ! m+1.5
assign (resid   24 and name HN  )(resid   24 and name HG2* ) 0.0 0.0 5.0 ! m+1.5
assign (resid   25 and name HA2 )(resid   25 and name HA1  ) 0.0 0.0 2.7 ! s
assign (resid   25 and name HN  )(resid   22 and name HA   ) 0.0 0.0 3.5 ! m
assign (resid   25 and name HN  )(resid   25 and name HA1  ) 0.0 0.0 2.7 ! s
assign (resid   25 and name HN  )(resid   25 and name HA2  ) 0.0 0.0 2.7 ! s
assign (resid   25 and name HN  )(resid   26 and name HN   ) 0.0 0.0 3.5 ! m 
assign (resid   25 and name HN  )(resid   24 and name HA   ) 0.0 0.0 3.5 ! m
assign (resid   25 and name HN  )(resid   24 and name HB   ) 0.0 0.0 3.5 ! s to m
assign (resid   25 and name HN  )(resid   24 and name HG1* ) 0.0 0.0 4.2 ! s+1.5
assign (resid   25 and name HN  )(resid   24 and name HG2* ) 0.0 0.0 4.2 ! s+1.5
assign (resid   25 and name HN  )(resid   24 and name HN   ) 0.0 0.0 2.7 ! s
assign (resid   26 and name HB* )(resid   26 and name HA   ) 0.0 0.0 4.5 ! m+1
assign (resid   26 and name HN  )(resid   23 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   26 and name HN  )(resid   25 and name HA1  ) 0.0 0.0 3.5 ! m
assign (resid   26 and name HN  )(resid   26 and name HA   ) 0.0 0.0 2.7 ! s overlap
assign (resid   26 and name HN  )(resid   26 and name HB*  ) 0.0 0.0 3.7 ! s+1
assign (resid   27 and name HB1 )(resid   27 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   27 and name HB2 )(resid   27 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   27 and name HB1 )(resid   24 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   27 and name HB2 )(resid   24 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   27 and name HB2 )(resid   27 and name HB1  ) 0.0 0.0 2.7 ! s
assign (resid   27 and name HB2 )(resid   28 and name HG*  ) 0.0 0.0 6.0 ! w+1
assign (resid   27 and name HD21 )(resid  27 and name HB1  ) 0.0 0.0 3.5 ! m/w 
assign (resid   27 and name HD21 )(resid  27 and name HB2  ) 0.0 0.0 3.5 ! m/w
assign (resid   27 and name HD22 )(resid  27 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   27 and name HD22 )(resid  27 and name HB1  ) 0.0 0.0 3.5 ! s to m
assign (resid   27 and name HD22 )(resid  27 and name HB2  ) 0.0 0.0 3.5 ! m
assign (resid   27 and name HN   )(resid  27 and name HA   ) 0.0 0.0 2.7 ! s overlap
assign (resid   27 and name HN   )(resid  27 and name HD22 ) 0.0 0.0 5.0 ! w overlap
assign (resid   27 and name HN   )(resid  27 and name HB1  ) 0.0 0.0 3.5 ! m overlap
assign (resid   27 and name HN   )(resid  27 and name HB2  ) 0.0 0.0 3.5 ! m overlap
assign (resid   27 and name HN   )(resid  26 and name HA   ) 0.0 0.0 3.5 ! m overlap
assign (resid   27 and name HN   )(resid  24 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   28 and name HA   )(resid  28 and name HB*  ) 0.0 0.0 3.7 ! s+1
assign (resid   28 and name HA   )(resid  28 and name HG*  ) 0.0 0.0 6.0 ! w+1 
assign (resid   28 and name HE*  )(resid  28 and name HD*  ) 0.0 0.0 4.7 ! s+1+1
assign (resid   28 and name HE*  )(resid  28 and name HG*  ) 0.0 0.0 4.7 ! s+1+1
assign (resid   28 and name HN   )(resid  27 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   28 and name HN   )(resid  27 and name HB1  ) 0.0 0.0 3.5 ! m overlap
assign (resid   28 and name HN   )(resid  27 and name HB2  ) 0.0 0.0 3.5 ! m overlap
assign (resid   28 and name HN   )(resid  28 and name HA   ) 0.0 0.0 2.7 ! s 
assign (resid   28 and name HN   )(resid  28 and name HB*  ) 0.0 0.0 3.7 ! s+1 
assign (resid   28 and name HN   )(resid  28 and name HD*  ) 0.0 0.0 6.0 ! w+1
assign (resid   28 and name HN   )(resid  28 and name HG*  ) 0.0 0.0 3.7 ! s+1 overlap
assign (resid   29 and name HA2  )(resid  29 and name HA1  ) 0.0 0.0 2.7 ! s
assign (resid   29 and name HN   )(resid  29 and name HA1  ) 0.0 0.0 2.7 ! s
assign (resid   29 and name HN   )(resid  29 and name HA2  ) 0.0 0.0 2.7 ! s
assign (resid   29 and name HN   )(resid  28 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   29 and name HN   )(resid  28 and name HB*  ) 0.0 0.0 4.5 ! m+1
assign (resid   29 and name HN   )(resid  28 and name HG*  ) 0.0 0.0 4.5 ! m+1
assign (resid   29 and name HN   )(resid  28 and name HN   ) 0.0 0.0 2.7 ! s
assign (resid   30 and name HN   )(resid  30 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   30 and name HB*  )(resid  27 and name HA  ) 0.0 0.0 6.5 ! w+1.5
assign (resid   30 and name HN   )(resid  30 and name HB*  ) 0.0 0.0 4.2 ! s+1.5
assign (resid   30 and name HN   )(resid  29 and name HA1  ) 0.0 0.0 3.5 ! m/s
!assign (resid   30 and name HN   )(resid  29 and name HA2  ) 0.0 0.0 ?   !overlapped
assign (resid   30 and name HN   )(resid  31 and name HN   ) 0.0 0.0 3.5 ! m
assign (resid   31 and name HA   )(resid  31 and name HG11 ) 0.0 0.0 6.0 ! w+1
assign (resid   31 and name HB   )(resid  31 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   31 and name HG12 )(resid  31 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   31 and name HN   )(resid  30 and name HA   ) 0.0 0.0 3.5 ! s-m overlap
assign (resid   31 and name HN   )(resid  30 and name HB*  ) 0.0 0.0 5.0 ! m+1.5
assign (resid   31 and name HN   )(resid  31 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   31 and name HN   )(resid  31 and name HB   ) 0.0 0.0 2.7 ! s
assign (resid   31 and name HN   )(resid  31 and name HG11 ) 0.0 0.0 3.5 ! m
assign (resid   31 and name HN   )(resid  31 and name HG12 ) 0.0 0.0 3.5 ! m
assign (resid   31 and name HN   )(resid  32 and name HN   ) 0.0 0.0 3.5 ! m
assign (resid   31 and name HN   )(resid  28 and name HA   ) 0.0 0.0 5.0 ! w overlap
assign (resid   32 and name HB   )(resid  32 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   32 and name HN   )(resid  31 and name HA   ) 0.0 0.0 3.5 ! s-m as always viol
assign (resid   32 and name HN   )(resid  31 and name HB   ) 0.0 0.0 3.5 ! m overlap
assign (resid   32 and name HN   )(resid  32 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   32 and name HN   )(resid  32 and name HB   ) 0.0 0.0 2.7 ! s
assign (resid   32 and name HA   )(resid  32 and name HG11 ) 0.0 0.0 5.0 ! vw
assign (resid   32 and name HA   )(resid  34 and name HN )   0.0 0.0 6.0 ! vw
assign (resid   32 and name HA   )(resid  32 and name HG12 ) 0.0 0.0 5.0 ! w
assign (resid   33 and name HN   )(resid  32 and name HA )   0.0 0.0 3.5 ! m/s
assign (resid   33 and name HN   )(resid  30 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   33 and name HN   )(resid  33 and name HA* )  0.0 0.0 3.7 ! s+1
assign (resid   33 and name HN   )(resid  32 and name HG*  ) 0.0 0.0 3.7 ! s+1?
assign (resid   33 and name HN   )(resid  32 and name HN   ) 0.0 0.0 3.5 ! m
assign (resid   33 and name HN   )(resid  34 and name HN   ) 0.0 0.0 3.5 ! m
assign (resid   34 and name HN   )(resid  33 and name HA*  ) 0.0 0.0 3.7 ! s+1
assign (resid   34 and name HN   )(resid  34 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   34 and name HB*  )(resid  31 and name HA   ) 0.0 0.0 4.7 ! m+1
assign (resid   34 and name HN   )(resid  34 and name HB*  ) 0.0 0.0 4.5 ! m+1 
assign (resid   34 and name HN   )(resid  34 and name HD*  ) 0.0 0.0 6.0 ! m+2.5
assign (resid   35 and name HB1  )(resid  35 and name HA   ) 0.0 0.0 5.0 ! w
assign (resid   35 and name HB2  )(resid  35 and name HA   ) 0.0 0.0 3.5 ! m
assign (resid   35 and name HB2  )(resid  35 and name HB1  ) 0.0 0.0 2.7 ! s
assign (resid   35 and name HN   )(resid  34 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   35 and name HN   )(resid  34 and name HN   ) 0.0 0.0 3.5 ! m
assign (resid   35 and name HN   )(resid  35 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   35 and name HN   )(resid  35 and name HB1  ) 0.0 0.0 5.0 ! w
assign (resid   35 and name HN   )(resid  35 and name HB2  ) 0.0 0.0 5.0 ! w
assign (resid   35 and name HN   )(resid  35 and name HG*  ) 0.0 0.0 6.0 ! w+1
assign (resid   36 and name HA   )(resid  36 and name HB   ) 0.0 0.0 2.7 ! s
assign (resid   36 and name HA   )(resid  36 and name HG*  ) 0.0 0.0 5.1 ! s+2.4
assign (resid   36 and name HN   )(resid  35 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   36 and name HN   )(resid  36 and name HA   ) 0.0 0.0 2.7 ! s overlap
assign (resid   36 and name HN   )(resid  36 and name HB   ) 0.0 0.0 2.7 ! s
assign (resid   36 and name HN   )(resid  36 and name HG*  ) 0.0 0.0 5.1 ! s+2.4
assign (resid   37 and name HN   )(resid  37 and name HA*  ) 0.0 0.0 3.7 ! s+1 overlap
assign (resid   37 and name HN   )(resid  36 and name HA   ) 0.0 0.0 3.7 ! s-m overlap
assign (resid   37 and name HN   )(resid  36 and name HB   ) 0.0 0.0 3.5 ! m
assign (resid   37 and name HN   )(resid  36 and name HG*  ) 0.0 0.0 5.1 ! s+2.4
assign (resid   37 and name HN   )(resid  36 and name HN   ) 0.0 0.0 2.7 ! s overlap
assign (resid   37 and name HN   )(resid  38 and name HN   ) 0.0 0.0 2.7 ! s overlap
assign (resid   38 and name HA2  )(resid  38 and name HA1  ) 0.0 0.0 2.7 ! s
assign (resid   38 and name HN   )(resid  38 and name HA1  ) 0.0 0.0 2.7 ! s
assign (resid   38 and name HN   )(resid  38 and name HA2  ) 0.0 0.0 2.7 ! s
assign (resid   38 and name HN   )(resid  39 and name HN   ) 0.0 0.0 2.7 ! s
assign (resid   39 and name HA   )(resid  39 and name HG*  ) 0.0 0.0 5.1 ! s+2.4
assign (resid   39 and name HB   )(resid  39 and name HA   ) 0.0 0.0 3.5 ! m
assign (resid   39 and name HN   )(resid  38 and name HA2  ) 0.0 0.0 2.7 ! s
assign (resid   39 and name HN   )(resid  39 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   39 and name HN   )(resid  39 and name HB   ) 0.0 0.0 2.7 ! s
assign (resid   39 and name HN   )(resid  39 and name HG*  ) 0.0 0.0 5.9 ! overlap
assign (resid   39 and name HN   )(resid  40 and name HN   ) 0.0 0.0 2.7 ! s
assign (resid   40 and name HA   )(resid  40 and name HG*  ) 0.0 0.0 7.4 ! w+2.4
assign (resid   40 and name HB   )(resid  40 and name HA   ) 0.0 0.0 3.5 ! m
assign (resid   40 and name HN   )(resid  39 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   40 and name HN   )(resid  40 and name HA   ) 0.0 0.0 2.7 ! s
assign (resid   40 and name HN   )(resid  40 and name HB   ) 0.0 0.0 3.5 ! m
!
! Hbonds 16 and 19 first identified then 18

assign (resid  16 and name  O     )(resid  20 and name  HN    ) 1.88 0.3 0.42
assign (resid  16 and name  O     )(resid  20 and name  N     ) 1.88 0.3 1.32

assign (resid  18 and name  O     )(resid  22 and name  HN    ) 1.88 0.3 0.42
assign (resid  18 and name  O     )(resid  22 and name  N     ) 1.88 0.3 1.32


assign (resid  19 and name  O     )(resid  23 and name  HN    ) 1.88 0.3 0.42
assign (resid  19 and name  O     )(resid  23 and name  N     ) 1.88 0.3 1.32


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ASP   1          2H        ASP   1   0.498 -15.597  11.177
    2   2H    ASP   1          1H        ASP   1   2.094 -15.834  11.707
    3   3H    ASP   1          3H        ASP   1   0.850 -15.575  12.835
    4    HA   ASP   1           HA       ASP   1   1.166 -13.423  12.772
    5   1HB   ASP   1          2HB       ASP   1   3.545 -13.995  12.306
    6   2HB   ASP   1          1HB       ASP   1   3.206 -14.027  10.582
    7    H    ALA   2           H        ALA   2   0.456 -11.591  11.786
    8    HA   ALA   2           HA       ALA   2  -0.801 -10.251  10.376
    9   1HB   ALA   2          1HB       ALA   2   1.092 -10.961   8.748
   10   2HB   ALA   2          3HB       ALA   2  -0.039 -12.126   8.080
   11   3HB   ALA   2          2HB       ALA   2  -0.398 -10.411   8.006
   12    H    GLU   3           H        GLU   3  -2.273 -11.839  11.823
   13    HA   GLU   3           HA       GLU   3  -4.158 -13.371  10.199
   14   1HB   GLU   3          2HB       GLU   3  -3.663 -12.955  13.155
   15   2HB   GLU   3          1HB       GLU   3  -5.234 -13.548  12.662
   16   1HG   GLU   3          2HG       GLU   3  -3.775 -15.452  13.150
   17   2HG   GLU   3          1HG       GLU   3  -4.169 -15.437  11.441
   18    H    PHE   4           H        PHE   4  -4.007 -10.630   9.588
   19    HA   PHE   4           HA       PHE   4  -5.983  -9.030  10.852
   20   1HB   PHE   4          2HB       PHE   4  -5.766  -7.605   8.806
   21   2HB   PHE   4          1HB       PHE   4  -4.208  -8.054   9.470
   22    HD1  PHE   4           HD1      PHE   4  -6.589  -8.664   6.707
   23    HD2  PHE   4           HD2      PHE   4  -2.721  -9.559   8.254
   24    HE1  PHE   4           HE1      PHE   4  -5.951  -9.645   4.552
   25    HE2  PHE   4           HE2      PHE   4  -2.088 -10.540   6.097
   26    HZ   PHE   4           HZ       PHE   4  -3.701 -10.585   4.241
   27    H    ARG   5           H        ARG   5  -8.038  -8.472  10.247
   28    HA   ARG   5           HA       ARG   5  -9.437 -10.064   8.228
   29   1HB   ARG   5          2HB       ARG   5  -9.620 -10.398  11.105
   30   2HB   ARG   5          1HB       ARG   5 -11.130  -9.693  10.608
   31   1HG   ARG   5          2HG       ARG   5 -11.828 -11.719   9.981
   32   2HG   ARG   5          1HG       ARG   5 -10.668 -11.695   8.670
   33   1HD   ARG   5          2HD       ARG   5  -9.825 -12.569  11.461
   34   2HD   ARG   5          1HD       ARG   5 -10.551 -13.704  10.326
   35    HE   ARG   5           HE       ARG   5  -8.533 -12.421   8.886
   36   1HH1  ARG   5          2HH1      ARG   5  -8.783 -14.333  11.767
   37   2HH1  ARG   5          1HH1      ARG   5  -7.191 -14.992  11.603
   38   1HH2  ARG   5          1HH2      ARG   5  -6.517 -13.247   8.659
   39   2HH2  ARG   5          2HH2      ARG   5  -5.891 -14.373   9.817
   40    H    HIS   6           H        HIS   6  -8.527  -7.531   7.899
   41    HA   HIS   6           HA       HIS   6 -10.593  -5.603   8.510
   42   1HB   HIS   6          2HB       HIS   6  -9.064  -4.010   7.446
   43   2HB   HIS   6          1HB       HIS   6  -8.104  -5.091   8.433
   44    HD1  HIS   6           HD1      HIS   6  -8.450  -7.320   5.988
   45    HD2  HIS   6           HD2      HIS   6  -6.715  -3.628   5.830
   46    HE1  HIS   6           HE1      HIS   6  -6.903  -7.361   4.065
   47    H    ASP   7           H        ASP   7 -11.392  -7.826   6.986
   48    HA   ASP   7           HA       ASP   7 -11.721  -7.354   4.225
   49   1HB   ASP   7          2HB       ASP   7 -13.860  -8.935   4.730
   50   2HB   ASP   7          1HB       ASP   7 -12.228  -9.565   4.753
   51    H    SER   8           H        SER   8 -12.925  -5.951   3.187
   52    HA   SER   8           HA       SER   8 -14.562  -4.016   4.454
   53   1HB   SER   8          2HB       SER   8 -14.335  -4.735   1.498
   54   2HB   SER   8          1HB       SER   8 -14.954  -3.204   2.145
   55    HG   SER   8           HG       SER   8 -12.656  -3.808   3.376
   56    H    GLY   9           H        GLY   9 -16.722  -3.585   2.968
   57   1HA   GLY   9          2HA       GLY   9 -18.866  -4.477   2.261
   58   2HA   GLY   9          1HA       GLY   9 -18.511  -5.982   3.133
   59    H    TYR  10           H        TYR  10 -17.763  -5.370   5.457
   60    HA   TYR  10           HA       TYR  10 -19.685  -3.541   6.756
   61   1HB   TYR  10          2HB       TYR  10 -20.032  -6.221   6.909
   62   2HB   TYR  10          1HB       TYR  10 -18.712  -6.127   8.063
   63    HD1  TYR  10           HD2      TYR  10 -22.069  -4.676   7.287
   64    HD2  TYR  10           HD1      TYR  10 -19.167  -5.438  10.313
   65    HE1  TYR  10           HE2      TYR  10 -23.654  -3.934   8.998
   66    HE2  TYR  10           HE1      TYR  10 -20.755  -4.695  12.019
   67    HH   TYR  10           HH       TYR  10 -23.908  -4.493  11.642
   68    H    GLU  11           H        GLU  11 -17.219  -3.025   5.753
   69    HA   GLU  11           HA       GLU  11 -15.901  -1.843   7.972
   70   1HB   GLU  11          2HB       GLU  11 -15.161  -4.494   7.606
   71   2HB   GLU  11          1HB       GLU  11 -14.005  -3.708   6.562
   72   1HG   GLU  11          2HG       GLU  11 -14.396  -2.517   9.293
   73   2HG   GLU  11          1HG       GLU  11 -13.624  -4.088   9.215
   74    H    VAL  12           H        VAL  12 -14.010  -0.593   7.262
   75    HA   VAL  12           HA       VAL  12 -14.551   0.868   4.912
   76    HB   VAL  12           HB       VAL  12 -11.836   0.741   6.262
   77   1HG1  VAL  12          3HG1      VAL  12 -13.349   2.973   4.836
   78   2HG1  VAL  12          2HG1      VAL  12 -11.812   3.195   5.656
   79   3HG1  VAL  12          1HG1      VAL  12 -11.912   2.152   4.253
   80   1HG2  VAL  12          1HG2      VAL  12 -14.376   2.150   7.210
   81   2HG2  VAL  12          3HG2      VAL  12 -13.383   1.030   8.125
   82   3HG2  VAL  12          2HG2      VAL  12 -12.780   2.631   7.758
   83    H    HIS  13           H        HIS  13 -13.397   1.051   2.999
   84    HA   HIS  13           HA       HIS  13 -12.158  -1.435   2.046
   85   1HB   HIS  13          2HB       HIS  13 -14.237  -0.366   0.903
   86   2HB   HIS  13          1HB       HIS  13 -13.149   0.895   0.343
   87    HD1  HIS  13           HD1      HIS  13 -12.140   0.323  -1.859
   88    HD2  HIS  13           HD2      HIS  13 -13.147  -3.098   0.117
   89    HE1  HIS  13           HE1      HIS  13 -11.609  -1.542  -3.384
   90    H    HIS  14           H        HIS  14 -10.794   0.518   3.616
   91    HA   HIS  14           HA       HIS  14  -8.746   1.602   1.729
   92   1HB   HIS  14          2HB       HIS  14  -9.855   3.030   3.603
   93   2HB   HIS  14          1HB       HIS  14  -8.804   2.117   4.676
   94    HD1  HIS  14           HD1      HIS  14  -6.484   2.085   2.401
   95    HD2  HIS  14           HD2      HIS  14  -8.284   5.392   3.975
   96    HE1  HIS  14           HE1      HIS  14  -4.923   3.959   2.041
   97    H    GLN  15           H        GLN  15  -8.816  -1.083   1.928
   98    HA   GLN  15           HA       GLN  15  -7.170  -2.279   3.897
   99   1HB   GLN  15          2HB       GLN  15  -7.591  -3.152   1.008
  100   2HB   GLN  15          1HB       GLN  15  -7.033  -4.180   2.308
  101   1HG   GLN  15          2HG       GLN  15  -9.182  -4.673   2.864
  102   2HG   GLN  15          1HG       GLN  15  -9.490  -2.990   3.247
  103   1HE2  GLN  15          2HE2      GLN  15 -10.552  -2.399  -0.281
  104   2HE2  GLN  15          1HE2      GLN  15  -9.344  -1.768   0.729
  105    H    LYS  16           H        LYS  16  -6.329  -0.018   1.634
  106    HA   LYS  16           HA       LYS  16  -3.703  -0.951   0.909
  107   1HB   LYS  16          2HB       LYS  16  -4.952   1.800   0.683
  108   2HB   LYS  16          1HB       LYS  16  -3.500   1.275  -0.136
  109   1HG   LYS  16          2HG       LYS  16  -4.687   0.327  -1.831
  110   2HG   LYS  16          1HG       LYS  16  -5.661  -0.607  -0.721
  111   1HD   LYS  16          2HD       LYS  16  -7.145   0.840  -1.975
  112   2HD   LYS  16          1HD       LYS  16  -7.108   1.418  -0.323
  113   1HE   LYS  16          2HE       LYS  16  -5.057   2.638  -2.146
  114   2HE   LYS  16          1HE       LYS  16  -6.726   3.037  -2.512
  115   1HZ   LYS  16          2HZ       LYS  16  -6.389   3.225   0.249
  116   2HZ   LYS  16          1HZ       LYS  16  -5.105   4.055  -0.488
  117   3HZ   LYS  16          3HZ       LYS  16  -6.709   4.464  -0.866
  118    H    LEU  17           H        LEU  17  -5.080   1.381   3.140
  119    HA   LEU  17           HA       LEU  17  -2.961   2.802   4.115
  120   1HB   LEU  17          2HB       LEU  17  -5.483   2.703   4.879
  121   2HB   LEU  17          1HB       LEU  17  -4.920   1.549   6.060
  122    HG   LEU  17           HG       LEU  17  -3.096   3.397   6.632
  123   1HD1  LEU  17          1HD1      LEU  17  -3.741   4.842   4.633
  124   2HD1  LEU  17          3HD1      LEU  17  -5.287   5.137   5.410
  125   3HD1  LEU  17          2HD1      LEU  17  -3.803   5.689   6.166
  126   1HD2  LEU  17          1HD2      LEU  17  -6.040   3.744   7.349
  127   2HD2  LEU  17          3HD2      LEU  17  -4.894   2.706   8.183
  128   3HD2  LEU  17          2HD2      LEU  17  -4.696   4.450   8.233
  129    H    VAL  18           H        VAL  18  -3.804  -0.419   5.331
  130    HA   VAL  18           HA       VAL  18  -1.881  -0.690   7.316
  131    HB   VAL  18           HB       VAL  18  -2.180  -3.181   6.889
  132   1HG1  VAL  18          3HG1      VAL  18  -3.855  -1.773   8.154
  133   2HG1  VAL  18          2HG1      VAL  18  -4.762  -1.600   6.656
  134   3HG1  VAL  18          1HG1      VAL  18  -4.557  -3.189   7.379
  135   1HG2  VAL  18          2HG2      VAL  18  -3.301  -2.110   4.324
  136   2HG2  VAL  18          1HG2      VAL  18  -2.394  -3.581   4.619
  137   3HG2  VAL  18          3HG2      VAL  18  -4.099  -3.505   5.022
  138    H    PHE  19           H        PHE  19  -1.527  -1.919   3.978
  139    HA   PHE  19           HA       PHE  19   1.203  -2.578   4.187
  140   1HB   PHE  19          2HB       PHE  19  -0.215  -1.687   1.651
  141   2HB   PHE  19          1HB       PHE  19   1.179  -2.757   1.768
  142    HD1  PHE  19           HD1      PHE  19   0.763  -4.732   3.592
  143    HD2  PHE  19           HD2      PHE  19  -2.214  -2.728   1.326
  144    HE1  PHE  19           HE1      PHE  19  -0.741  -6.681   3.863
  145    HE2  PHE  19           HE2      PHE  19  -3.734  -4.674   1.584
  146    HZ   PHE  19           HZ       PHE  19  -2.989  -6.642   2.858
  147    H    PHE  20           H        PHE  20  -0.374   0.324   3.011
  148    HA   PHE  20           HA       PHE  20   1.786   1.743   2.076
  149   1HB   PHE  20          2HB       PHE  20  -0.745   2.335   2.081
  150   2HB   PHE  20          1HB       PHE  20  -0.508   2.971   3.700
  151    HD1  PHE  20           HD2      PHE  20   0.707   3.297   0.191
  152    HD2  PHE  20           HD1      PHE  20   0.324   5.161   4.000
  153    HE1  PHE  20           HE2      PHE  20   1.491   5.421  -0.769
  154    HE2  PHE  20           HE1      PHE  20   1.107   7.284   3.041
  155    HZ   PHE  20           HZ       PHE  20   1.691   7.417   0.655
  156    H    ALA  21           H        ALA  21   1.500   0.715   5.226
  157    HA   ALA  21           HA       ALA  21   3.436   2.701   6.233
  158   1HB   ALA  21          1HB       ALA  21   1.367   1.030   7.749
  159   2HB   ALA  21          3HB       ALA  21   2.520   2.116   8.511
  160   3HB   ALA  21          2HB       ALA  21   1.259   2.760   7.471
  161    H    GLU  22           H        GLU  22   2.337  -0.649   6.538
  162    HA   GLU  22           HA       GLU  22   4.574  -1.756   7.774
  163   1HB   GLU  22          2HB       GLU  22   2.715  -2.937   5.779
  164   2HB   GLU  22          1HB       GLU  22   3.784  -3.902   6.767
  165   1HG   GLU  22          2HG       GLU  22   2.587  -3.540   8.646
  166   2HG   GLU  22          1HG       GLU  22   2.090  -1.919   8.246
  167    H    ASP  23           H        ASP  23   4.077  -1.211   4.355
  168    HA   ASP  23           HA       ASP  23   6.378  -2.598   3.447
  169   1HB   ASP  23          2HB       ASP  23   5.521  -1.926   1.270
  170   2HB   ASP  23          1HB       ASP  23   4.101  -1.704   2.233
  171    H    VAL  24           H        VAL  24   5.735   0.674   4.297
  172    HA   VAL  24           HA       VAL  24   8.160   1.831   3.355
  173    HB   VAL  24           HB       VAL  24   7.412   3.734   4.357
  174   1HG1  VAL  24          2HG1      VAL  24   5.408   2.852   3.212
  175   2HG1  VAL  24          1HG1      VAL  24   4.859   2.099   4.679
  176   3HG1  VAL  24          3HG1      VAL  24   4.935   3.839   4.580
  177   1HG2  VAL  24          1HG2      VAL  24   6.678   2.321   6.920
  178   2HG2  VAL  24          3HG2      VAL  24   7.973   3.454   6.610
  179   3HG2  VAL  24          2HG2      VAL  24   6.310   3.997   6.592
  180    H    GLY  25           H        GLY  25   7.120   0.500   6.391
  181   1HA   GLY  25          2HA       GLY  25   9.537   0.648   7.856
  182   2HA   GLY  25          1HA       GLY  25   8.260  -0.538   8.160
  183    H    SER  26           H        SER  26   8.202  -1.951   5.798
  184    HA   SER  26           HA       SER  26  10.700  -3.458   5.911
  185   1HB   SER  26          2HB       SER  26   8.383  -4.549   6.125
  186   2HB   SER  26          1HB       SER  26   8.117  -4.156   4.420
  187    HG   SER  26           HG       SER  26   9.570  -6.126   5.477
  188    H    ASN  27           H        ASN  27  10.871  -0.955   4.721
  189    HA   ASN  27           HA       ASN  27  10.550  -0.625   2.005
  190   1HB   ASN  27          2HB       ASN  27  12.872   0.692   2.284
  191   2HB   ASN  27          1HB       ASN  27  11.379   1.260   2.990
  192   1HD2  ASN  27          2HD2      ASN  27  13.122   1.413   5.982
  193   2HD2  ASN  27          1HD2      ASN  27  12.199   2.234   4.820
  194    H    LYS  28           H        LYS  28  11.764  -0.917   0.217
  195    HA   LYS  28           HA       LYS  28  14.221  -2.404   0.091
  196   1HB   LYS  28          2HB       LYS  28  13.250  -4.376  -1.161
  197   2HB   LYS  28          1HB       LYS  28  12.624  -4.306   0.467
  198   1HG   LYS  28          2HG       LYS  28  10.887  -2.701  -1.248
  199   2HG   LYS  28          1HG       LYS  28  11.163  -4.228  -2.044
  200   1HD   LYS  28          2HD       LYS  28   9.892  -5.393  -0.560
  201   2HD   LYS  28          1HD       LYS  28  10.558  -4.575   0.836
  202   1HE   LYS  28          2HE       LYS  28   8.501  -3.314  -1.028
  203   2HE   LYS  28          1HE       LYS  28   8.098  -4.118   0.481
  204   1HZ   LYS  28          2HZ       LYS  28  10.145  -2.290   0.985
  205   2HZ   LYS  28          1HZ       LYS  28   8.938  -1.492   0.095
  206   3HZ   LYS  28          3HZ       LYS  28   8.546  -2.272   1.552
  207    H    GLY  29           H        GLY  29  13.471   0.092  -0.687
  208   1HA   GLY  29          2HA       GLY  29  13.458   1.569  -2.497
  209   2HA   GLY  29          1HA       GLY  29  14.332   0.295  -3.346
  210    H    ALA  30           H        ALA  30  11.266  -0.457  -2.084
  211    HA   ALA  30           HA       ALA  30   9.256  -1.107  -2.999
  212   1HB   ALA  30          1HB       ALA  30   9.284   1.446  -3.306
  213   2HB   ALA  30          3HB       ALA  30   9.681   1.153  -4.992
  214   3HB   ALA  30          2HB       ALA  30   8.160   0.564  -4.327
  215    H    ILE  31           H        ILE  31  11.845  -2.113  -4.263
  216    HA   ILE  31           HA       ILE  31  11.609  -2.538  -7.008
  217    HB   ILE  31           HB       ILE  31  12.730  -4.302  -4.866
  218   1HG1  ILE  31          2HG1      ILE  31  14.304  -2.480  -6.735
  219   2HG1  ILE  31          1HG1      ILE  31  13.619  -1.840  -5.259
  220   1HG2  ILE  31          2HG2      ILE  31  13.087  -4.404  -7.892
  221   2HG2  ILE  31          1HG2      ILE  31  14.207  -5.192  -6.797
  222   3HG2  ILE  31          3HG2      ILE  31  12.533  -5.699  -6.843
  223   1HD1  ILE  31          3HD1      ILE  31  14.829  -3.802  -4.045
  224   2HD1  ILE  31          2HD1      ILE  31  15.743  -3.976  -5.536
  225   3HD1  ILE  31          1HD1      ILE  31  15.812  -2.472  -4.633
  226    H    ILE  32           H        ILE  32   9.932  -3.985  -4.387
  227    HA   ILE  32           HA       ILE  32   8.981  -6.398  -5.359
  228    HB   ILE  32           HB       ILE  32   8.646  -5.469  -3.060
  229   1HG1  ILE  32          2HG1      ILE  32   5.899  -6.180  -4.152
  230   2HG1  ILE  32          1HG1      ILE  32   7.184  -7.370  -4.149
  231   1HG2  ILE  32          2HG2      ILE  32   7.922  -3.159  -3.785
  232   2HG2  ILE  32          1HG2      ILE  32   6.370  -3.827  -4.264
  233   3HG2  ILE  32          3HG2      ILE  32   6.861  -3.864  -2.582
  234   1HD1  ILE  32          1HD1      ILE  32   7.482  -7.038  -1.689
  235   2HD1  ILE  32          3HD1      ILE  32   6.143  -5.899  -1.695
  236   3HD1  ILE  32          2HD1      ILE  32   5.863  -7.584  -2.094
  237    H    GLY  33           H        GLY  33   7.972  -3.195  -6.236
  238   1HA   GLY  33          2HA       GLY  33   5.838  -4.229  -8.056
  239   2HA   GLY  33          1HA       GLY  33   5.924  -2.582  -7.410
  240    H    LEU  34           H        LEU  34   8.641  -2.170  -7.693
  241    HA   LEU  34           HA       LEU  34  10.172  -1.272  -9.146
  242   1HB   LEU  34          2HB       LEU  34   9.681  -3.991  -9.928
  243   2HB   LEU  34          1HB       LEU  34   9.761  -3.112 -11.432
  244    HG   LEU  34           HG       LEU  34  11.871  -2.861  -9.240
  245   1HD1  LEU  34          1HD1      LEU  34  11.885  -4.639 -11.719
  246   2HD1  LEU  34          3HD1      LEU  34  13.245  -4.402 -10.631
  247   3HD1  LEU  34          2HD1      LEU  34  11.791  -5.198 -10.056
  248   1HD2  LEU  34          2HD2      LEU  34  11.856  -2.085 -12.195
  249   2HD2  LEU  34          1HD2      LEU  34  11.817  -0.976 -10.833
  250   3HD2  LEU  34          3HD2      LEU  34  13.247  -1.949 -11.129
  251   1HN   SME  35           HN       MEO  35   7.570  -0.314  -9.184
  252    HA   SME  35           HA       MEO  35   7.644   1.398 -11.474
  253   1HB   SME  35          1HB       MEO  35   5.051  -0.194 -11.341
  254   2HB   SME  35          2HB       MEO  35   6.421  -0.960 -12.111
  255   1HG   SME  35          1HG       MEO  35   6.662   1.016 -13.632
  256   2HG   SME  35          2HG       MEO  35   5.223   1.722 -12.902
  257   1HE   SME  35          1HE       MEO  35   4.397   1.889 -15.391
  258   2HE   SME  35          2HE       MEO  35   4.143   0.505 -16.454
  259   3HE   SME  35          3HE       MEO  35   5.780   0.986 -16.011
  260    H    VAL  36           H        VAL  36   7.698   1.511  -8.692
  261    HA   VAL  36           HA       VAL  36   5.306   2.313  -7.437
  262    HB   VAL  36           HB       VAL  36   7.510   1.725  -6.368
  263   1HG1  VAL  36          3HG1      VAL  36   8.936   3.224  -7.842
  264   2HG1  VAL  36          2HG1      VAL  36   8.378   4.586  -6.881
  265   3HG1  VAL  36          1HG1      VAL  36   9.298   3.298  -6.128
  266   1HG2  VAL  36          2HG2      VAL  36   5.664   2.826  -5.071
  267   2HG2  VAL  36          1HG2      VAL  36   7.247   3.246  -4.445
  268   3HG2  VAL  36          3HG2      VAL  36   6.364   4.394  -5.438
  269    H    GLY  37           H        GLY  37   7.710   4.111  -9.148
  270   1HA   GLY  37          2HA       GLY  37   6.769   5.979 -10.634
  271   2HA   GLY  37          1HA       GLY  37   6.021   6.596  -9.157
  272    H    GLY  38           H        GLY  38   9.175   5.111  -9.425
  273   1HA   GLY  38          2HA       GLY  38  10.742   7.492  -9.534
  274   2HA   GLY  38          1HA       GLY  38  10.611   6.905  -7.867
  275    H    VAL  39           H        VAL  39  10.835   5.288 -10.985
  276    HA   VAL  39           HA       VAL  39  12.974   3.539  -9.982
  277    HB   VAL  39           HB       VAL  39  11.468   3.271 -12.635
  278   1HG1  VAL  39          3HG1      VAL  39  12.771   1.206 -10.795
  279   2HG1  VAL  39          2HG1      VAL  39  11.978   0.856 -12.323
  280   3HG1  VAL  39          1HG1      VAL  39  13.461   1.784 -12.301
  281   1HG2  VAL  39          1HG2      VAL  39  10.577   2.318  -9.874
  282   2HG2  VAL  39          3HG2      VAL  39   9.693   3.378 -10.961
  283   3HG2  VAL  39          2HG2      VAL  39   9.915   1.688 -11.373
  284    H    VAL  40           H        VAL  40  13.433   6.210 -10.547
  285    HA   VAL  40           HA       VAL  40  14.922   7.674 -11.530
  286    HB   VAL  40           HB       VAL  40  16.337   5.065 -12.298
  287   1HG1  VAL  40          3HG1      VAL  40  17.362   7.931 -12.013
  288   2HG1  VAL  40          2HG1      VAL  40  18.408   6.530 -12.172
  289   3HG1  VAL  40          1HG1      VAL  40  17.343   6.979 -13.487
  290   1HG2  VAL  40          2HG2      VAL  40  16.486   6.780  -9.784
  291   2HG2  VAL  40          1HG2      VAL  40  15.906   5.125  -9.890
  292   3HG2  VAL  40          3HG2      VAL  40  17.603   5.476 -10.153
   
  No H/Q in entry =         292
  Start of MODEL    2
    1   1H    ASP   1          3H        ASP   1   2.081  -5.334   8.360
    2   2H    ASP   1          2H        ASP   1   3.587  -4.811   8.936
    3   3H    ASP   1          1H        ASP   1   3.420  -6.365   8.270
    4    HA   ASP   1           HA       ASP   1   2.929  -7.210  10.201
    5   1HB   ASP   1          2HB       ASP   1   4.362  -5.052  10.866
    6   2HB   ASP   1          1HB       ASP   1   2.848  -4.459  11.519
    7    H    ALA   2           H        ALA   2   0.843  -6.398   8.521
    8    HA   ALA   2           HA       ALA   2  -1.433  -6.964  10.122
    9   1HB   ALA   2          2HB       ALA   2  -0.926  -4.306  10.387
   10   2HB   ALA   2          1HB       ALA   2  -1.712  -4.218   8.824
   11   3HB   ALA   2          3HB       ALA   2  -2.573  -4.873  10.196
   12    H    GLU   3           H        GLU   3  -0.669  -8.428   8.365
   13    HA   GLU   3           HA       GLU   3  -2.115  -7.900   5.861
   14   1HB   GLU   3          2HB       GLU   3   0.618  -9.054   6.436
   15   2HB   GLU   3          1HB       GLU   3  -0.254  -9.759   5.099
   16   1HG   GLU   3          2HG       GLU   3   1.127  -7.951   4.226
   17   2HG   GLU   3          1HG       GLU   3  -0.558  -7.479   4.115
   18    H    PHE   4           H        PHE   4  -2.541  -9.329   8.520
   19    HA   PHE   4           HA       PHE   4  -3.000 -12.098   7.983
   20   1HB   PHE   4          2HB       PHE   4  -4.536 -11.928  10.027
   21   2HB   PHE   4          1HB       PHE   4  -2.899 -11.378  10.299
   22    HD1  PHE   4           HD2      PHE   4  -2.420  -8.968  10.594
   23    HD2  PHE   4           HD1      PHE   4  -6.413 -10.333  10.000
   24    HE1  PHE   4           HE2      PHE   4  -3.283  -6.800  11.359
   25    HE2  PHE   4           HE1      PHE   4  -7.265  -8.166  10.761
   26    HZ   PHE   4           HZ       PHE   4  -5.703  -6.396  11.441
   27    H    ARG   5           H        ARG   5  -4.548 -13.012   6.774
   28    HA   ARG   5           HA       ARG   5  -6.339 -13.178   5.281
   29   1HB   ARG   5          2HB       ARG   5  -7.307 -13.250   7.691
   30   2HB   ARG   5          1HB       ARG   5  -7.791 -11.588   7.437
   31   1HG   ARG   5          2HG       ARG   5  -9.036 -12.454   5.313
   32   2HG   ARG   5          1HG       ARG   5  -8.700 -14.065   5.910
   33   1HD   ARG   5          2HD       ARG   5  -9.775 -12.843   8.184
   34   2HD   ARG   5          1HD       ARG   5 -10.653 -12.045   6.889
   35    HE   ARG   5           HE       ARG   5 -11.774 -14.051   6.471
   36   1HH1  ARG   5          2HH1      ARG   5  -8.893 -14.649   8.305
   37   2HH1  ARG   5          1HH1      ARG   5  -9.262 -16.321   8.553
   38   1HH2  ARG   5          1HH2      ARG   5 -12.262 -16.164   6.774
   39   2HH2  ARG   5          2HH2      ARG   5 -11.199 -17.195   7.672
   40    H    HIS   6           H        HIS   6  -4.636 -11.147   4.685
   41    HA   HIS   6           HA       HIS   6  -4.309  -9.119   3.711
   42   1HB   HIS   6          2HB       HIS   6  -5.470  -9.098   1.580
   43   2HB   HIS   6          1HB       HIS   6  -5.142 -10.755   2.018
   44    HD1  HIS   6           HD1      HIS   6  -8.072  -8.405   2.031
   45    HD2  HIS   6           HD2      HIS   6  -7.341 -12.417   2.187
   46    HE1  HIS   6           HE1      HIS   6 -10.265  -9.516   1.871
   47    H    ASP   7           H        ASP   7  -5.744  -8.706   6.051
   48    HA   ASP   7           HA       ASP   7  -8.029  -7.178   6.020
   49   1HB   ASP   7          2HB       ASP   7  -7.183  -6.214   8.156
   50   2HB   ASP   7          1HB       ASP   7  -6.948  -7.944   8.067
   51    H    SER   8           H        SER   8  -8.333  -5.808   4.483
   52    HA   SER   8           HA       SER   8  -7.412  -3.113   4.632
   53   1HB   SER   8          2HB       SER   8  -6.190  -4.977   2.557
   54   2HB   SER   8          1HB       SER   8  -6.634  -3.362   1.989
   55    HG   SER   8           HG       SER   8  -4.613  -4.089   3.580
   56    H    GLY   9           H        GLY   9  -9.692  -4.519   4.913
   57   1HA   GLY   9          2HA       GLY   9 -11.541  -3.248   3.023
   58   2HA   GLY   9          1HA       GLY   9 -11.567  -5.015   3.016
   59    H    TYR  10           H        TYR  10 -10.812  -5.139   5.833
   60    HA   TYR  10           HA       TYR  10 -13.428  -4.587   7.083
   61   1HB   TYR  10          2HB       TYR  10 -12.270  -6.983   6.948
   62   2HB   TYR  10          1HB       TYR  10 -11.221  -6.377   8.215
   63    HD1  TYR  10           HD2      TYR  10 -14.749  -7.113   7.333
   64    HD2  TYR  10           HD1      TYR  10 -12.055  -6.144  10.489
   65    HE1  TYR  10           HE2      TYR  10 -16.486  -7.631   8.978
   66    HE2  TYR  10           HE1      TYR  10 -13.794  -6.663  12.130
   67    HH   TYR  10           HH       TYR  10 -16.275  -8.425  11.691
   68    H    GLU  11           H        GLU  11 -12.077  -2.452   6.666
   69    HA   GLU  11           HA       GLU  11 -11.487  -1.429   9.266
   70   1HB   GLU  11          2HB       GLU  11  -9.322  -2.641   7.975
   71   2HB   GLU  11          1HB       GLU  11  -9.130  -0.985   7.463
   72   1HG   GLU  11          2HG       GLU  11  -9.720  -1.202  10.366
   73   2HG   GLU  11          1HG       GLU  11  -8.275  -2.070   9.893
   74    H    VAL  12           H        VAL  12 -11.466   0.856   9.302
   75    HA   VAL  12           HA       VAL  12 -12.979   2.097   7.253
   76    HB   VAL  12           HB       VAL  12 -13.056   3.039   9.434
   77   1HG1  VAL  12          2HG1      VAL  12 -10.037   3.495   9.254
   78   2HG1  VAL  12          1HG1      VAL  12 -11.050   4.103  10.550
   79   3HG1  VAL  12          3HG1      VAL  12 -10.851   2.377  10.339
   80   1HG2  VAL  12          3HG2      VAL  12 -13.142   4.685   7.514
   81   2HG2  VAL  12          2HG2      VAL  12 -12.751   5.377   9.076
   82   3HG2  VAL  12          1HG2      VAL  12 -11.481   5.117   7.895
   83    H    HIS  13           H        HIS  13 -12.404   3.672   5.810
   84    HA   HIS  13           HA       HIS  13 -11.266   4.327   3.883
   85   1HB   HIS  13          2HB       HIS  13 -10.551   5.814   5.740
   86   2HB   HIS  13          1HB       HIS  13  -9.156   4.780   6.027
   87    HD1  HIS  13           HD1      HIS  13  -7.223   5.095   4.346
   88    HD2  HIS  13           HD2      HIS  13 -10.479   7.307   3.270
   89    HE1  HIS  13           HE1      HIS  13  -6.481   6.579   2.521
   90    H    HIS  14           H        HIS  14 -11.235   1.643   4.301
   91    HA   HIS  14           HA       HIS  14  -8.801   0.224   4.137
   92   1HB   HIS  14          2HB       HIS  14 -10.380  -1.417   2.738
   93   2HB   HIS  14          1HB       HIS  14 -10.631  -1.192   4.454
   94    HD1  HIS  14           HD1      HIS  14 -11.764   0.957   1.579
   95    HD2  HIS  14           HD2      HIS  14 -13.385  -1.092   4.713
   96    HE1  HIS  14           HE1      HIS  14 -14.182   1.445   1.551
   97    H    GLN  15           H        GLN  15  -7.429   1.476   2.847
   98    HA   GLN  15           HA       GLN  15  -7.568   0.848  -0.010
   99   1HB   GLN  15          2HB       GLN  15  -7.353   3.663   1.169
  100   2HB   GLN  15          1HB       GLN  15  -6.828   3.312  -0.460
  101   1HG   GLN  15          2HG       GLN  15  -8.975   3.893  -1.009
  102   2HG   GLN  15          1HG       GLN  15  -9.328   2.223  -0.611
  103   1HE2  GLN  15          2HE2      GLN  15 -11.548   3.218   1.921
  104   2HE2  GLN  15          1HE2      GLN  15 -11.116   2.079   0.740
  105    H    LYS  16           H        LYS  16  -5.996  -0.637   0.953
  106    HA   LYS  16           HA       LYS  16  -3.850  -1.408   1.296
  107   1HB   LYS  16          2HB       LYS  16  -3.982  -0.017  -0.953
  108   2HB   LYS  16          1HB       LYS  16  -2.879   1.047  -0.127
  109   1HG   LYS  16          2HG       LYS  16  -1.377  -0.407  -1.201
  110   2HG   LYS  16          1HG       LYS  16  -1.530  -1.185   0.349
  111   1HD   LYS  16          2HD       LYS  16  -2.147  -3.073  -0.756
  112   2HD   LYS  16          1HD       LYS  16  -3.676  -2.294  -1.098
  113   1HE   LYS  16          2HE       LYS  16  -1.188  -2.113  -2.860
  114   2HE   LYS  16          1HE       LYS  16  -2.574  -3.144  -3.171
  115   1HZ   LYS  16          1HZ       LYS  16  -2.227  -0.466  -3.850
  116   2HZ   LYS  16          3HZ       LYS  16  -3.561  -1.470  -4.162
  117   3HZ   LYS  16          2HZ       LYS  16  -3.505  -0.548  -2.738
  118    H    LEU  17           H        LEU  17  -4.986   0.855   3.091
  119    HA   LEU  17           HA       LEU  17  -3.002   2.493   4.139
  120   1HB   LEU  17          2HB       LEU  17  -4.317   2.568   6.201
  121   2HB   LEU  17          1HB       LEU  17  -5.360   2.582   4.804
  122    HG   LEU  17           HG       LEU  17  -5.276  -0.144   5.305
  123   1HD1  LEU  17          2HD1      LEU  17  -3.907   0.319   7.432
  124   2HD1  LEU  17          1HD1      LEU  17  -5.288   1.200   8.050
  125   3HD1  LEU  17          3HD1      LEU  17  -5.421  -0.518   7.714
  126   1HD2  LEU  17          1HD2      LEU  17  -7.274   1.380   5.006
  127   2HD2  LEU  17          3HD2      LEU  17  -7.511   0.128   6.213
  128   3HD2  LEU  17          2HD2      LEU  17  -7.172   1.780   6.711
  129    H    VAL  18           H        VAL  18  -3.470  -0.946   5.050
  130    HA   VAL  18           HA       VAL  18  -1.646  -0.934   7.188
  131    HB   VAL  18           HB       VAL  18  -1.610  -3.427   6.798
  132   1HG1  VAL  18          2HG1      VAL  18  -3.554  -2.182   7.885
  133   2HG1  VAL  18          1HG1      VAL  18  -4.382  -2.313   6.337
  134   3HG1  VAL  18          3HG1      VAL  18  -3.931  -3.764   7.217
  135   1HG2  VAL  18          2HG2      VAL  18  -2.986  -2.659   4.208
  136   2HG2  VAL  18          1HG2      VAL  18  -1.592  -3.700   4.442
  137   3HG2  VAL  18          3HG2      VAL  18  -3.178  -4.250   4.930
  138    H    PHE  19           H        PHE  19  -1.147  -1.878   3.807
  139    HA   PHE  19           HA       PHE  19   1.616  -2.358   3.922
  140   1HB   PHE  19          2HB       PHE  19  -0.016  -1.282   1.602
  141   2HB   PHE  19          1HB       PHE  19   1.513  -2.124   1.446
  142    HD1  PHE  19           HD1      PHE  19   1.669  -4.533   2.205
  143    HD2  PHE  19           HD2      PHE  19  -2.085  -2.547   1.865
  144    HE1  PHE  19           HE1      PHE  19   0.524  -6.696   2.167
  145    HE2  PHE  19           HE2      PHE  19  -3.225  -4.711   1.826
  146    HZ   PHE  19           HZ       PHE  19  -1.927  -6.793   1.982
  147    H    PHE  20           H        PHE  20  -0.157   0.563   3.143
  148    HA   PHE  20           HA       PHE  20   1.803   2.331   2.400
  149   1HB   PHE  20          2HB       PHE  20  -0.867   2.533   3.676
  150   2HB   PHE  20          1HB       PHE  20   0.126   3.947   3.953
  151    HD1  PHE  20           HD2      PHE  20   1.566   4.545   1.620
  152    HD2  PHE  20           HD1      PHE  20  -2.302   2.763   1.844
  153    HE1  PHE  20           HE2      PHE  20   1.060   5.347  -0.640
  154    HE2  PHE  20           HE1      PHE  20  -2.800   3.566  -0.414
  155    HZ   PHE  20           HZ       PHE  20  -1.123   4.860  -1.663
  156    H    ALA  21           H        ALA  21   1.578   0.946   5.528
  157    HA   ALA  21           HA       ALA  21   3.624   2.826   6.500
  158   1HB   ALA  21          2HB       ALA  21   1.433   1.408   8.101
  159   2HB   ALA  21          1HB       ALA  21   2.667   2.436   8.814
  160   3HB   ALA  21          3HB       ALA  21   1.464   3.126   7.737
  161    H    GLU  22           H        GLU  22   2.421  -0.478   6.712
  162    HA   GLU  22           HA       GLU  22   4.688  -1.483   8.099
  163   1HB   GLU  22          2HB       GLU  22   2.572  -2.785   6.457
  164   2HB   GLU  22          1HB       GLU  22   3.703  -3.677   7.445
  165   1HG   GLU  22          2HG       GLU  22   2.702  -3.013   9.370
  166   2HG   GLU  22          1HG       GLU  22   2.272  -1.422   8.817
  167    H    ASP  23           H        ASP  23   3.640  -1.714   4.720
  168    HA   ASP  23           HA       ASP  23   5.999  -3.032   3.853
  169   1HB   ASP  23          2HB       ASP  23   3.556  -2.356   2.692
  170   2HB   ASP  23          1HB       ASP  23   4.711  -1.385   1.795
  171    H    VAL  24           H        VAL  24   5.154   0.417   3.896
  172    HA   VAL  24           HA       VAL  24   7.513   1.229   2.498
  173    HB   VAL  24           HB       VAL  24   7.106   3.445   3.504
  174   1HG1  VAL  24          3HG1      VAL  24   5.646   2.606   1.625
  175   2HG1  VAL  24          2HG1      VAL  24   4.477   2.067   2.821
  176   3HG1  VAL  24          1HG1      VAL  24   4.820   3.783   2.641
  177   1HG2  VAL  24          1HG2      VAL  24   5.078   2.050   5.204
  178   2HG2  VAL  24          3HG2      VAL  24   6.532   2.840   5.806
  179   3HG2  VAL  24          2HG2      VAL  24   5.243   3.796   5.106
  180    H    GLY  25           H        GLY  25   6.662   0.520   5.734
  181   1HA   GLY  25          2HA       GLY  25   8.971   1.279   7.171
  182   2HA   GLY  25          1HA       GLY  25   7.891  -0.034   7.655
  183    H    SER  26           H        SER  26   8.134  -1.842   5.650
  184    HA   SER  26           HA       SER  26  10.778  -2.937   6.102
  185   1HB   SER  26          2HB       SER  26   9.800  -4.950   4.915
  186   2HB   SER  26          1HB       SER  26   8.733  -4.371   6.202
  187    HG   SER  26           HG       SER  26   7.334  -3.951   4.732
  188    H    ASN  27           H        ASN  27  10.671  -0.534   4.456
  189    HA   ASN  27           HA       ASN  27  10.910  -0.978   1.708
  190   1HB   ASN  27          2HB       ASN  27  12.442   1.128   1.840
  191   2HB   ASN  27          1HB       ASN  27  10.768   1.254   2.317
  192   1HD2  ASN  27          2HD2      ASN  27  12.139   2.819   5.121
  193   2HD2  ASN  27          1HD2      ASN  27  11.317   3.050   3.656
  194    H    LYS  28           H        LYS  28  12.850  -0.877   0.395
  195    HA   LYS  28           HA       LYS  28  15.428  -1.539   1.449
  196   1HB   LYS  28          2HB       LYS  28  15.509  -3.858   0.296
  197   2HB   LYS  28          1HB       LYS  28  14.519  -3.790   1.734
  198   1HG   LYS  28          2HG       LYS  28  12.521  -4.010   0.585
  199   2HG   LYS  28          1HG       LYS  28  13.098  -3.157  -0.831
  200   1HD   LYS  28          2HD       LYS  28  12.858  -5.428  -1.522
  201   2HD   LYS  28          1HD       LYS  28  14.583  -5.194  -1.322
  202   1HE   LYS  28          2HE       LYS  28  14.457  -6.236   0.945
  203   2HE   LYS  28          1HE       LYS  28  12.720  -6.441   0.756
  204   1HZ   LYS  28          3HZ       LYS  28  13.984  -7.524  -1.488
  205   2HZ   LYS  28          2HZ       LYS  28  14.764  -8.122  -0.104
  206   3HZ   LYS  28          1HZ       LYS  28  13.088  -8.321  -0.286
  207    H    GLY  29           H        GLY  29  14.451   0.436  -0.152
  208   1HA   GLY  29          2HA       GLY  29  14.874   1.599  -2.125
  209   2HA   GLY  29          1HA       GLY  29  16.305   0.578  -2.256
  210    H    ALA  30           H        ALA  30  13.237  -0.913  -2.093
  211    HA   ALA  30           HA       ALA  30  13.047  -1.309  -5.004
  212   1HB   ALA  30          2HB       ALA  30  14.202  -3.268  -3.718
  213   2HB   ALA  30          1HB       ALA  30  12.618  -3.578  -3.024
  214   3HB   ALA  30          3HB       ALA  30  12.854  -3.693  -4.760
  215    H    ILE  31           H        ILE  31  11.510  -1.700  -1.843
  216    HA   ILE  31           HA       ILE  31   8.863  -2.133  -2.644
  217    HB   ILE  31           HB       ILE  31   9.845  -0.498  -0.338
  218   1HG1  ILE  31          2HG1      ILE  31  10.872  -2.679  -0.193
  219   2HG1  ILE  31          1HG1      ILE  31   9.592  -2.640   0.990
  220   1HG2  ILE  31          2HG2      ILE  31   7.122  -1.703  -0.905
  221   2HG2  ILE  31          1HG2      ILE  31   7.631  -1.349   0.736
  222   3HG2  ILE  31          3HG2      ILE  31   7.511  -0.058  -0.436
  223   1HD1  ILE  31          3HD1      ILE  31   8.115  -3.751  -0.889
  224   2HD1  ILE  31          2HD1      ILE  31   9.659  -4.129  -1.639
  225   3HD1  ILE  31          1HD1      ILE  31   9.285  -4.739  -0.037
  226    H    ILE  32           H        ILE  32  10.696   0.784  -2.576
  227    HA   ILE  32           HA       ILE  32   8.799   2.806  -2.746
  228    HB   ILE  32           HB       ILE  32  11.309   2.726  -4.370
  229   1HG1  ILE  32          2HG1      ILE  32  12.093   2.014  -2.222
  230   2HG1  ILE  32          1HG1      ILE  32  12.476   3.712  -2.327
  231   1HG2  ILE  32          3HG2      ILE  32   9.726   4.996  -3.118
  232   2HG2  ILE  32          2HG2      ILE  32  11.340   5.208  -3.781
  233   3HG2  ILE  32          1HG2      ILE  32  10.023   4.706  -4.823
  234   1HD1  ILE  32          3HD1      ILE  32  10.261   4.155  -1.057
  235   2HD1  ILE  32          2HD1      ILE  32  10.226   2.428  -0.736
  236   3HD1  ILE  32          1HD1      ILE  32  11.553   3.405  -0.139
  237    H    GLY  33           H        GLY  33  10.349   1.152  -5.432
  238   1HA   GLY  33          2HA       GLY  33   8.537   2.238  -7.448
  239   2HA   GLY  33          1HA       GLY  33   9.781   1.015  -7.716
  240    H    LEU  34           H        LEU  34   8.976  -0.815  -5.776
  241    HA   LEU  34           HA       LEU  34   7.687  -2.686  -5.493
  242   1HB   LEU  34          2HB       LEU  34   5.987  -0.440  -5.244
  243   2HB   LEU  34          1HB       LEU  34   5.091  -1.462  -6.341
  244    HG   LEU  34           HG       LEU  34   6.288  -2.518  -3.735
  245   1HD1  LEU  34          2HD1      LEU  34   3.492  -1.392  -4.194
  246   2HD1  LEU  34          1HD1      LEU  34   4.032  -2.210  -2.735
  247   3HD1  LEU  34          3HD1      LEU  34   4.739  -0.670  -3.188
  248   1HD2  LEU  34          1HD2      LEU  34   4.054  -3.523  -5.563
  249   2HD2  LEU  34          3HD2      LEU  34   5.648  -4.241  -5.396
  250   3HD2  LEU  34          2HD2      LEU  34   4.527  -4.278  -4.049
  251   1HN   SME  35           HN       MEO  35   9.011  -2.467  -7.749
  252    HA   SME  35           HA       MEO  35   7.652  -4.272  -9.544
  253   1HB   SME  35          1HB       MEO  35   8.251  -1.381 -10.307
  254   2HB   SME  35          2HB       MEO  35   6.769  -2.270 -10.575
  255   1HG   SME  35          1HG       MEO  35   9.393  -2.578 -12.086
  256   2HG   SME  35          2HG       MEO  35   7.855  -2.037 -12.727
  257   1HE   SME  35          1HE       MEO  35   5.740  -5.079 -13.187
  258   2HE   SME  35          2HE       MEO  35   6.138  -3.451 -13.731
  259   3HE   SME  35          3HE       MEO  35   5.627  -3.727 -12.064
  260    H    VAL  36           H        VAL  36   9.140  -5.668 -10.193
  261    HA   VAL  36           HA       VAL  36  11.823  -5.604  -9.386
  262    HB   VAL  36           HB       VAL  36  10.310  -7.563 -10.138
  263   1HG1  VAL  36          3HG1      VAL  36   9.848  -6.667 -12.447
  264   2HG1  VAL  36          2HG1      VAL  36  11.510  -7.046 -12.880
  265   3HG1  VAL  36          1HG1      VAL  36  10.405  -8.328 -12.420
  266   1HG2  VAL  36          2HG2      VAL  36  12.683  -7.862  -9.436
  267   2HG2  VAL  36          1HG2      VAL  36  12.274  -8.973 -10.731
  268   3HG2  VAL  36          3HG2      VAL  36  13.214  -7.530 -11.076
  269    H    GLY  37           H        GLY  37  10.339  -4.620 -12.322
  270   1HA   GLY  37          2HA       GLY  37  11.113  -2.932 -13.839
  271   2HA   GLY  37          1HA       GLY  37  12.733  -3.077 -13.157
  272    H    GLY  38           H        GLY  38  10.431  -5.368 -14.566
  273   1HA   GLY  38          2HA       GLY  38  11.970  -5.862 -16.932
  274   2HA   GLY  38          1HA       GLY  38  12.158  -7.162 -15.748
  275    H    VAL  39           H        VAL  39   9.385  -5.141 -16.503
  276    HA   VAL  39           HA       VAL  39   7.685  -7.494 -16.818
  277    HB   VAL  39           HB       VAL  39   7.039  -5.536 -15.353
  278   1HG1  VAL  39          3HG1      VAL  39   8.017  -3.741 -16.829
  279   2HG1  VAL  39          2HG1      VAL  39   6.680  -3.967 -17.942
  280   3HG1  VAL  39          1HG1      VAL  39   6.380  -3.397 -16.311
  281   1HG2  VAL  39          3HG2      VAL  39   5.322  -7.070 -16.616
  282   2HG2  VAL  39          2HG2      VAL  39   4.754  -5.624 -15.804
  283   3HG2  VAL  39          1HG2      VAL  39   4.968  -5.622 -17.544
  284    H    VAL  40           H        VAL  40   9.665  -6.768 -18.733
  285    HA   VAL  40           HA       VAL  40   8.647  -5.614 -21.096
  286    HB   VAL  40           HB       VAL  40  11.055  -5.981 -20.634
  287   1HG1  VAL  40          1HG1      VAL  40  10.750  -8.314 -19.621
  288   2HG1  VAL  40          3HG1      VAL  40  10.636  -8.932 -21.260
  289   3HG1  VAL  40          2HG1      VAL  40  12.108  -8.146 -20.716
  290   1HG2  VAL  40          1HG2      VAL  40  10.205  -5.739 -23.018
  291   2HG2  VAL  40          3HG2      VAL  40  11.753  -6.550 -22.874
  292   3HG2  VAL  40          2HG2      VAL  40  10.298  -7.485 -23.169
   
  No H/Q in entry =         292
  Start of MODEL    3
    1   1H    ASP   1          1H        ASP   1  -6.932  22.259 -10.262
    2   2H    ASP   1          3H        ASP   1  -5.938  23.633 -10.349
    3   3H    ASP   1          2H        ASP   1  -6.900  23.196 -11.678
    4    HA   ASP   1           HA       ASP   1  -5.302  21.960 -12.494
    5   1HB   ASP   1          2HB       ASP   1  -3.787  23.620 -11.377
    6   2HB   ASP   1          1HB       ASP   1  -3.780  22.635  -9.925
    7    H    ALA   2           H        ALA   2  -4.281  19.910 -12.407
    8    HA   ALA   2           HA       ALA   2  -4.389  17.621 -12.034
    9   1HB   ALA   2          3HB       ALA   2  -2.821  18.405 -10.231
   10   2HB   ALA   2          2HB       ALA   2  -4.174  18.548  -9.123
   11   3HB   ALA   2          1HB       ALA   2  -3.703  16.972  -9.739
   12    H    GLU   3           H        GLU   3  -6.875  18.771 -12.350
   13    HA   GLU   3           HA       GLU   3  -8.683  17.513 -10.417
   14   1HB   GLU   3          2HB       GLU   3  -8.906  19.918 -11.527
   15   2HB   GLU   3          1HB       GLU   3  -9.590  19.054 -12.882
   16   1HG   GLU   3          2HG       GLU   3 -10.600  18.782 -10.007
   17   2HG   GLU   3          1HG       GLU   3 -11.309  19.864 -11.191
   18    H    PHE   4           H        PHE   4  -7.628  15.471 -11.230
   19    HA   PHE   4           HA       PHE   4  -8.364  14.430 -13.813
   20   1HB   PHE   4          2HB       PHE   4  -7.486  12.272 -12.874
   21   2HB   PHE   4          1HB       PHE   4  -6.364  13.598 -12.650
   22    HD1  PHE   4           HD1      PHE   4  -8.708  11.314 -10.957
   23    HD2  PHE   4           HD2      PHE   4  -5.960  14.524 -10.403
   24    HE1  PHE   4           HE1      PHE   4  -8.719  10.910  -8.540
   25    HE2  PHE   4           HE2      PHE   4  -5.975  14.117  -7.985
   26    HZ   PHE   4           HZ       PHE   4  -7.355  12.310  -7.047
   27    H    ARG   5           H        ARG   5  -9.933  12.923 -14.319
   28    HA   ARG   5           HA       ARG   5 -12.359  12.943 -12.708
   29   1HB   ARG   5          2HB       ARG   5 -11.645  11.891 -15.464
   30   2HB   ARG   5          1HB       ARG   5 -13.261  11.804 -14.778
   31   1HG   ARG   5          2HG       ARG   5 -13.339  14.259 -14.543
   32   2HG   ARG   5          1HG       ARG   5 -11.713  14.399 -15.185
   33   1HD   ARG   5          2HD       ARG   5 -14.009  13.130 -16.742
   34   2HD   ARG   5          1HD       ARG   5 -13.535  14.820 -16.896
   35    HE   ARG   5           HE       ARG   5 -11.225  13.176 -17.241
   36   1HH1  ARG   5          2HH1      ARG   5 -14.200  14.049 -18.788
   37   2HH1  ARG   5          1HH1      ARG   5 -13.585  13.779 -20.384
   38   1HH2  ARG   5          1HH2      ARG   5 -10.423  12.825 -19.258
   39   2HH2  ARG   5          2HH2      ARG   5 -11.416  13.076 -20.654
   40    H    HIS   6           H        HIS   6 -12.335  10.259 -14.359
   41    HA   HIS   6           HA       HIS   6 -12.874   8.083 -13.488
   42   1HB   HIS   6          2HB       HIS   6 -11.055   8.032 -15.016
   43   2HB   HIS   6          1HB       HIS   6  -9.965   8.579 -13.769
   44    HD1  HIS   6           HD1      HIS   6 -12.334   5.640 -13.931
   45    HD2  HIS   6           HD2      HIS   6  -8.408   6.372 -13.089
   46    HE1  HIS   6           HE1      HIS   6 -11.343   3.470 -13.307
   47    H    ASP   7           H        ASP   7 -13.601   9.132 -11.404
   48    HA   ASP   7           HA       ASP   7 -12.069   9.036  -9.034
   49   1HB   ASP   7          2HB       ASP   7 -15.049   9.055  -9.614
   50   2HB   ASP   7          1HB       ASP   7 -14.435   9.101  -7.972
   51    H    SER   8           H        SER   8 -11.024   7.163  -8.778
   52    HA   SER   8           HA       SER   8 -12.569   4.684  -8.281
   53   1HB   SER   8          2HB       SER   8  -9.643   5.022  -9.161
   54   2HB   SER   8          1HB       SER   8 -10.465   3.469  -8.929
   55    HG   SER   8           HG       SER   8 -11.282   3.748 -10.829
   56    H    GLY   9           H        GLY   9 -12.631   4.144  -6.175
   57   1HA   GLY   9          2HA       GLY   9 -12.095   4.033  -3.888
   58   2HA   GLY   9          1HA       GLY   9 -10.406   4.274  -4.362
   59    H    TYR  10           H        TYR  10 -13.186   6.289  -4.967
   60    HA   TYR  10           HA       TYR  10 -11.916   8.618  -3.700
   61   1HB   TYR  10          2HB       TYR  10 -13.072   8.261  -6.210
   62   2HB   TYR  10          1HB       TYR  10 -14.418   8.955  -5.340
   63    HD1  TYR  10           HD2      TYR  10 -14.155  11.229  -4.266
   64    HD2  TYR  10           HD1      TYR  10 -11.144   9.575  -6.786
   65    HE1  TYR  10           HE2      TYR  10 -13.156  13.448  -4.536
   66    HE2  TYR  10           HE1      TYR  10 -10.151  11.797  -7.050
   67    HH   TYR  10           HH       TYR  10 -11.363  14.397  -6.776
   68    H    GLU  11           H        GLU  11 -12.600   7.068  -1.837
   69    HA   GLU  11           HA       GLU  11 -14.790   8.393  -0.533
   70   1HB   GLU  11          2HB       GLU  11 -15.430   6.149  -2.096
   71   2HB   GLU  11          1HB       GLU  11 -15.322   5.450  -0.498
   72   1HG   GLU  11          2HG       GLU  11 -16.911   7.992  -1.010
   73   2HG   GLU  11          1HG       GLU  11 -17.619   6.399  -1.208
   74    H    VAL  12           H        VAL  12 -13.254   5.198  -0.133
   75    HA   VAL  12           HA       VAL  12 -12.060   6.144   2.385
   76    HB   VAL  12           HB       VAL  12 -13.388   3.435   2.061
   77   1HG1  VAL  12          3HG1      VAL  12 -12.517   5.020   4.531
   78   2HG1  VAL  12          2HG1      VAL  12 -13.345   3.474   4.594
   79   3HG1  VAL  12          1HG1      VAL  12 -11.736   3.576   3.913
   80   1HG2  VAL  12          1HG2      VAL  12 -14.615   6.004   3.150
   81   2HG2  VAL  12          3HG2      VAL  12 -15.227   4.979   1.860
   82   3HG2  VAL  12          2HG2      VAL  12 -15.267   4.414   3.516
   83    H    HIS  13           H        HIS  13 -10.307   4.860   3.107
   84    HA   HIS  13           HA       HIS  13  -8.961   3.181   1.091
   85   1HB   HIS  13          2HB       HIS  13  -8.084   5.528   0.997
   86   2HB   HIS  13          1HB       HIS  13  -7.749   5.469   2.717
   87    HD1  HIS  13           HD1      HIS  13  -5.283   5.987   1.629
   88    HD2  HIS  13           HD2      HIS  13  -6.594   2.143   1.201
   89    HE1  HIS  13           HE1      HIS  13  -3.292   4.624   1.131
   90    H    HIS  14           H        HIS  14 -10.439   2.159   3.074
   91    HA   HIS  14           HA       HIS  14  -8.782   1.559   5.419
   92   1HB   HIS  14          2HB       HIS  14 -10.819   0.457   6.235
   93   2HB   HIS  14          1HB       HIS  14 -11.287   1.993   5.532
   94    HD1  HIS  14           HD1      HIS  14 -12.029  -1.497   5.276
   95    HD2  HIS  14           HD2      HIS  14 -12.237   1.649   2.686
   96    HE1  HIS  14           HE1      HIS  14 -13.499  -2.212   3.428
   97    H    GLN  15           H        GLN  15  -7.705   0.705   2.980
   98    HA   GLN  15           HA       GLN  15  -7.564  -2.207   3.440
   99   1HB   GLN  15          2HB       GLN  15  -7.990  -0.774   0.793
  100   2HB   GLN  15          1HB       GLN  15  -7.389  -2.420   0.856
  101   1HG   GLN  15          2HG       GLN  15  -9.426  -3.305   1.490
  102   2HG   GLN  15          1HG       GLN  15  -9.894  -1.901   2.432
  103   1HE2  GLN  15          2HE2      GLN  15 -11.597  -0.345  -0.214
  104   2HE2  GLN  15          1HE2      GLN  15 -11.106  -0.263   1.409
  105    H    LYS  16           H        LYS  16  -6.046  -0.397   0.864
  106    HA   LYS  16           HA       LYS  16  -3.484  -1.424   1.194
  107   1HB   LYS  16          2HB       LYS  16  -4.672   0.953  -0.201
  108   2HB   LYS  16          1HB       LYS  16  -2.932   0.937  -0.035
  109   1HG   LYS  16          2HG       LYS  16  -3.595  -0.102  -2.161
  110   2HG   LYS  16          1HG       LYS  16  -2.815  -1.278  -1.130
  111   1HD   LYS  16          2HD       LYS  16  -4.750  -2.343  -2.126
  112   2HD   LYS  16          1HD       LYS  16  -5.121  -2.122  -0.434
  113   1HE   LYS  16          2HE       LYS  16  -6.407  -0.018  -1.048
  114   2HE   LYS  16          1HE       LYS  16  -6.058  -0.346  -2.738
  115   1HZ   LYS  16          3HZ       LYS  16  -7.098  -2.669  -1.587
  116   2HZ   LYS  16          2HZ       LYS  16  -8.107  -1.373  -1.160
  117   3HZ   LYS  16          1HZ       LYS  16  -7.775  -1.685  -2.794
  118    H    LEU  17           H        LEU  17  -4.995   0.929   3.099
  119    HA   LEU  17           HA       LEU  17  -2.962   2.599   3.999
  120   1HB   LEU  17          2HB       LEU  17  -5.571   2.014   4.820
  121   2HB   LEU  17          1HB       LEU  17  -4.649   1.500   6.202
  122    HG   LEU  17           HG       LEU  17  -5.314   3.817   6.516
  123   1HD1  LEU  17          3HD1      LEU  17  -2.984   3.087   7.264
  124   2HD1  LEU  17          2HD1      LEU  17  -2.349   3.891   5.835
  125   3HD1  LEU  17          1HD1      LEU  17  -3.200   4.816   7.061
  126   1HD2  LEU  17          1HD2      LEU  17  -5.528   4.356   4.051
  127   2HD2  LEU  17          3HD2      LEU  17  -4.771   5.613   5.006
  128   3HD2  LEU  17          2HD2      LEU  17  -3.786   4.575   3.996
  129    H    VAL  18           H        VAL  18  -3.497  -0.785   4.821
  130    HA   VAL  18           HA       VAL  18  -1.750  -1.002   6.996
  131    HB   VAL  18           HB       VAL  18  -1.756  -3.459   6.379
  132   1HG1  VAL  18          3HG1      VAL  18  -3.665  -2.355   7.583
  133   2HG1  VAL  18          2HG1      VAL  18  -4.458  -2.109   6.034
  134   3HG1  VAL  18          1HG1      VAL  18  -4.171  -3.740   6.622
  135   1HG2  VAL  18          1HG2      VAL  18  -2.826  -2.379   3.767
  136   2HG2  VAL  18          3HG2      VAL  18  -1.734  -3.719   4.066
  137   3HG2  VAL  18          2HG2      VAL  18  -3.450  -3.908   4.352
  138    H    PHE  19           H        PHE  19  -1.068  -1.867   3.602
  139    HA   PHE  19           HA       PHE  19   1.691  -2.288   3.874
  140   1HB   PHE  19          2HB       PHE  19   0.325  -1.160   1.393
  141   2HB   PHE  19          1HB       PHE  19   1.752  -2.179   1.429
  142    HD1  PHE  19           HD2      PHE  19   1.270  -4.475   2.938
  143    HD2  PHE  19           HD1      PHE  19  -1.613  -2.243   0.736
  144    HE1  PHE  19           HE2      PHE  19  -0.164  -6.459   2.798
  145    HE2  PHE  19           HE1      PHE  19  -3.046  -4.226   0.598
  146    HZ   PHE  19           HZ       PHE  19  -2.325  -6.341   1.630
  147    H    PHE  20           H        PHE  20  -0.120   0.598   3.155
  148    HA   PHE  20           HA       PHE  20   1.777   2.439   2.462
  149   1HB   PHE  20          2HB       PHE  20  -0.904   2.505   3.229
  150   2HB   PHE  20          1HB       PHE  20  -0.158   3.534   4.435
  151    HD1  PHE  20           HD1      PHE  20   1.125   5.566   3.703
  152    HD2  PHE  20           HD2      PHE  20  -1.029   3.162   0.915
  153    HE1  PHE  20           HE1      PHE  20   1.242   7.372   2.048
  154    HE2  PHE  20           HE2      PHE  20  -0.910   4.973  -0.733
  155    HZ   PHE  20           HZ       PHE  20   0.225   7.081  -0.173
  156    H    ALA  21           H        ALA  21   1.517   1.020   5.608
  157    HA   ALA  21           HA       ALA  21   3.636   2.827   6.582
  158   1HB   ALA  21          2HB       ALA  21   1.390   1.475   8.159
  159   2HB   ALA  21          1HB       ALA  21   2.672   2.427   8.893
  160   3HB   ALA  21          3HB       ALA  21   1.505   3.197   7.831
  161    H    GLU  22           H        GLU  22   2.346  -0.437   6.618
  162    HA   GLU  22           HA       GLU  22   4.550  -1.544   8.053
  163   1HB   GLU  22          2HB       GLU  22   2.502  -2.801   6.269
  164   2HB   GLU  22          1HB       GLU  22   3.538  -3.710   7.345
  165   1HG   GLU  22          2HG       GLU  22   2.441  -2.975   9.204
  166   2HG   GLU  22          1HG       GLU  22   1.893  -1.467   8.522
  167    H    ASP  23           H        ASP  23   3.586  -1.673   4.646
  168    HA   ASP  23           HA       ASP  23   5.959  -2.969   3.801
  169   1HB   ASP  23          2HB       ASP  23   3.575  -2.312   2.584
  170   2HB   ASP  23          1HB       ASP  23   4.678  -1.184   1.828
  171    H    VAL  24           H        VAL  24   5.278   0.505   4.076
  172    HA   VAL  24           HA       VAL  24   7.591   1.305   2.608
  173    HB   VAL  24           HB       VAL  24   7.403   3.437   3.916
  174   1HG1  VAL  24          3HG1      VAL  24   5.944   2.956   1.945
  175   2HG1  VAL  24          2HG1      VAL  24   4.732   2.285   3.031
  176   3HG1  VAL  24          1HG1      VAL  24   5.135   3.997   3.115
  177   1HG2  VAL  24          3HG2      VAL  24   5.234   1.991   5.402
  178   2HG2  VAL  24          2HG2      VAL  24   6.733   2.570   6.127
  179   3HG2  VAL  24          1HG2      VAL  24   5.541   3.713   5.531
  180    H    GLY  25           H        GLY  25   6.950   0.414   5.883
  181   1HA   GLY  25          2HA       GLY  25   9.505   0.888   7.047
  182   2HA   GLY  25          1HA       GLY  25   8.321  -0.275   7.660
  183    H    SER  26           H        SER  26   8.027  -2.086   5.791
  184    HA   SER  26           HA       SER  26  10.621  -3.431   5.582
  185   1HB   SER  26          2HB       SER  26   7.757  -4.446   5.140
  186   2HB   SER  26          1HB       SER  26   9.206  -5.467   5.184
  187    HG   SER  26           HG       SER  26   9.103  -5.364   7.259
  188    H    ASN  27           H        ASN  27  10.619  -1.378   3.972
  189    HA   ASN  27           HA       ASN  27   9.478  -1.419   1.451
  190   1HB   ASN  27          2HB       ASN  27  11.857  -0.306   0.817
  191   2HB   ASN  27          1HB       ASN  27  10.671   0.505   1.802
  192   1HD2  ASN  27          2HD2      ASN  27  13.126   0.887   4.206
  193   2HD2  ASN  27          1HD2      ASN  27  11.874   1.587   3.302
  194    H    LYS  28           H        LYS  28  10.058  -2.142  -0.529
  195    HA   LYS  28           HA       LYS  28  12.287  -3.860  -1.072
  196   1HB   LYS  28          2HB       LYS  28  10.766  -5.925  -1.571
  197   2HB   LYS  28          1HB       LYS  28  11.046  -5.575   0.121
  198   1HG   LYS  28          2HG       LYS  28   8.864  -4.357   0.244
  199   2HG   LYS  28          1HG       LYS  28   8.574  -4.704  -1.451
  200   1HD   LYS  28          2HD       LYS  28   8.356  -7.050  -1.048
  201   2HD   LYS  28          1HD       LYS  28   9.100  -6.942   0.537
  202   1HE   LYS  28          2HE       LYS  28   6.486  -5.519  -0.092
  203   2HE   LYS  28          1HE       LYS  28   6.532  -7.173   0.498
  204   1HZ   LYS  28          1HZ       LYS  28   8.222  -5.643   2.105
  205   2HZ   LYS  28          3HZ       LYS  28   6.750  -4.812   1.966
  206   3HZ   LYS  28          2HZ       LYS  28   6.769  -6.413   2.528
  207    H    GLY  29           H        GLY  29  11.347  -1.552  -2.157
  208   1HA   GLY  29          2HA       GLY  29  11.369  -2.044  -4.922
  209   2HA   GLY  29          1HA       GLY  29   9.687  -1.789  -4.431
  210    H    ALA  30           H        ALA  30  12.677  -0.359  -3.251
  211    HA   ALA  30           HA       ALA  30  12.230   2.212  -4.474
  212   1HB   ALA  30          1HB       ALA  30  11.817   1.872  -1.465
  213   2HB   ALA  30          3HB       ALA  30  11.984   3.433  -2.254
  214   3HB   ALA  30          2HB       ALA  30  10.604   2.410  -2.616
  215    H    ILE  31           H        ILE  31  13.808   0.484  -1.851
  216    HA   ILE  31           HA       ILE  31  16.062   1.940  -1.316
  217    HB   ILE  31           HB       ILE  31  16.118  -1.004  -1.771
  218   1HG1  ILE  31          2HG1      ILE  31  15.553  -0.581   0.984
  219   2HG1  ILE  31          1HG1      ILE  31  14.498   0.545   0.168
  220   1HG2  ILE  31          3HG2      ILE  31  17.663   0.824   0.110
  221   2HG2  ILE  31          2HG2      ILE  31  17.705  -0.928   0.229
  222   3HG2  ILE  31          1HG2      ILE  31  18.319  -0.136  -1.207
  223   1HD1  ILE  31          1HD1      ILE  31  14.681  -2.349  -0.741
  224   2HD1  ILE  31          3HD1      ILE  31  13.644  -1.873   0.586
  225   3HD1  ILE  31          2HD1      ILE  31  13.376  -1.204  -1.015
  226    H    ILE  32           H        ILE  32  15.486   0.100  -4.186
  227    HA   ILE  32           HA       ILE  32  17.996  -0.209  -5.309
  228    HB   ILE  32           HB       ILE  32  15.880  -1.175  -6.151
  229   1HG1  ILE  32          2HG1      ILE  32  17.089   0.390  -8.463
  230   2HG1  ILE  32          1HG1      ILE  32  18.034  -0.827  -7.625
  231   1HG2  ILE  32          1HG2      ILE  32  14.491   0.921  -5.946
  232   2HG2  ILE  32          3HG2      ILE  32  15.307   1.569  -7.359
  233   3HG2  ILE  32          2HG2      ILE  32  14.309   0.134  -7.500
  234   1HD1  ILE  32          2HD1      ILE  32  16.224  -2.509  -8.086
  235   2HD1  ILE  32          1HD1      ILE  32  15.368  -1.290  -9.019
  236   3HD1  ILE  32          3HD1      ILE  32  16.942  -1.857  -9.548
  237    H    GLY  33           H        GLY  33  16.215   2.807  -5.129
  238   1HA   GLY  33          2HA       GLY  33  18.555   4.257  -6.130
  239   2HA   GLY  33          1HA       GLY  33  17.144   4.361  -7.175
  240    H    LEU  34           H        LEU  34  15.944   4.076  -4.176
  241    HA   LEU  34           HA       LEU  34  14.611   5.528  -2.976
  242   1HB   LEU  34          2HB       LEU  34  15.980   6.721  -1.362
  243   2HB   LEU  34          1HB       LEU  34  16.756   5.210  -1.746
  244    HG   LEU  34           HG       LEU  34  17.664   7.482  -3.473
  245   1HD1  LEU  34          1HD1      LEU  34  18.279   7.513  -0.499
  246   2HD1  LEU  34          3HD1      LEU  34  19.058   8.515  -1.714
  247   3HD1  LEU  34          2HD1      LEU  34  17.350   8.721  -1.373
  248   1HD2  LEU  34          3HD2      LEU  34  18.716   5.144  -3.332
  249   2HD2  LEU  34          2HD2      LEU  34  19.837   6.474  -3.111
  250   3HD2  LEU  34          1HD2      LEU  34  19.262   5.568  -1.721
  251   1HN   SME  35           HN       MEO  35  14.667   6.393  -5.602
  252    HA   SME  35           HA       MEO  35  14.243   8.192  -7.010
  253   1HB   SME  35          1HB       MEO  35  12.460   9.700  -6.049
  254   2HB   SME  35          2HB       MEO  35  12.806   9.071  -4.450
  255   1HG   SME  35          1HG       MEO  35  12.114   7.140  -6.689
  256   2HG   SME  35          2HG       MEO  35  10.839   8.024  -5.870
  257   1HE   SME  35          1HE       MEO  35   9.585   6.845  -4.079
  258   2HE   SME  35          2HE       MEO  35  10.060   5.200  -3.657
  259   3HE   SME  35          3HE       MEO  35   9.892   5.660  -5.350
  260    H    VAL  36           H        VAL  36  16.727   8.442  -5.739
  261    HA   VAL  36           HA       VAL  36  17.277  11.019  -4.712
  262    HB   VAL  36           HB       VAL  36  18.757   8.984  -4.603
  263   1HG1  VAL  36          2HG1      VAL  36  18.520   8.365  -7.063
  264   2HG1  VAL  36          1HG1      VAL  36  19.682   9.635  -7.415
  265   3HG1  VAL  36          3HG1      VAL  36  20.143   8.275  -6.410
  266   1HG2  VAL  36          2HG2      VAL  36  19.649  11.261  -4.085
  267   2HG2  VAL  36          1HG2      VAL  36  20.890  10.218  -4.759
  268   3HG2  VAL  36          3HG2      VAL  36  20.133  11.444  -5.764
  269    H    GLY  37           H        GLY  37  17.289   9.698  -7.886
  270   1HA   GLY  37          2HA       GLY  37  16.774  12.260  -9.202
  271   2HA   GLY  37          1HA       GLY  37  18.380  11.612  -9.551
  272    H    GLY  38           H        GLY  38  17.705   8.888  -9.512
  273   1HA   GLY  38          2HA       GLY  38  17.050   7.194 -10.943
  274   2HA   GLY  38          1HA       GLY  38  15.529   8.071 -11.082
  275    H    VAL  39           H        VAL  39  18.744   9.069 -12.025
  276    HA   VAL  39           HA       VAL  39  17.847   9.525 -14.788
  277    HB   VAL  39           HB       VAL  39  20.512  10.424 -13.590
  278   1HG1  VAL  39          2HG1      VAL  39  18.701  11.588 -15.761
  279   2HG1  VAL  39          1HG1      VAL  39  20.219  12.300 -15.236
  280   3HG1  VAL  39          3HG1      VAL  39  20.213  10.745 -16.043
  281   1HG2  VAL  39          3HG2      VAL  39  17.788  11.743 -13.236
  282   2HG2  VAL  39          2HG2      VAL  39  18.934  11.291 -11.983
  283   3HG2  VAL  39          1HG2      VAL  39  19.294  12.629 -13.056
  284    H    VAL  40           H        VAL  40  18.307   6.964 -13.796
  285    HA   VAL  40           HA       VAL  40  20.795   5.810 -14.419
  286    HB   VAL  40           HB       VAL  40  19.007   4.699 -13.104
  287   1HG1  VAL  40          3HG1      VAL  40  17.093   5.450 -14.632
  288   2HG1  VAL  40          2HG1      VAL  40  17.550   4.147 -15.718
  289   3HG1  VAL  40          1HG1      VAL  40  17.011   3.785 -14.089
  290   1HG2  VAL  40          3HG2      VAL  40  20.820   3.343 -14.259
  291   2HG2  VAL  40          2HG2      VAL  40  19.359   2.445 -13.891
  292   3HG2  VAL  40          1HG2      VAL  40  19.664   2.987 -15.533
   
  No H/Q in entry =         292
  Start of MODEL    4
    1   1H    ASP   1          3H        ASP   1   1.483  19.716   8.340
    2   2H    ASP   1          2H        ASP   1   2.761  20.245   9.324
    3   3H    ASP   1          1H        ASP   1   2.935  18.836   8.393
    4    HA   ASP   1           HA       ASP   1   2.152  17.597  10.012
    5   1HB   ASP   1          2HB       ASP   1   1.719  20.255  11.480
    6   2HB   ASP   1          1HB       ASP   1   1.742  18.678  12.252
    7    H    ALA   2           H        ALA   2   0.410  17.988   8.044
    8    HA   ALA   2           HA       ALA   2  -2.145  17.499   9.284
    9   1HB   ALA   2          2HB       ALA   2  -1.773  19.986   7.526
   10   2HB   ALA   2          1HB       ALA   2  -3.335  19.362   8.039
   11   3HB   ALA   2          3HB       ALA   2  -2.207  19.987   9.229
   12    H    GLU   3           H        GLU   3  -1.147  15.628   8.161
   13    HA   GLU   3           HA       GLU   3  -0.833  14.178   6.404
   14   1HB   GLU   3          2HB       GLU   3  -3.697  14.955   5.787
   15   2HB   GLU   3          1HB       GLU   3  -2.928  13.377   5.728
   16   1HG   GLU   3          2HG       GLU   3  -3.639  14.940   8.239
   17   2HG   GLU   3          1HG       GLU   3  -4.360  13.444   7.687
   18    H    PHE   4           H        PHE   4   0.668  15.465   5.199
   19    HA   PHE   4           HA       PHE   4   0.032  17.242   3.108
   20   1HB   PHE   4          2HB       PHE   4   2.325  16.795   2.321
   21   2HB   PHE   4          1HB       PHE   4   2.314  16.886   4.070
   22    HD1  PHE   4           HD2      PHE   4   2.512  14.794   5.433
   23    HD2  PHE   4           HD1      PHE   4   2.802  14.693   1.180
   24    HE1  PHE   4           HE2      PHE   4   3.484  12.547   5.549
   25    HE2  PHE   4           HE1      PHE   4   3.775  12.446   1.304
   26    HZ   PHE   4           HZ       PHE   4   4.119  11.368   3.487
   27    H    ARG   5           H        ARG   5  -0.261  16.986   0.922
   28    HA   ARG   5           HA       ARG   5  -1.242  16.049  -0.963
   29   1HB   ARG   5          2HB       ARG   5   1.164  15.176  -0.961
   30   2HB   ARG   5          1HB       ARG   5   0.564  13.705  -0.234
   31   1HG   ARG   5          2HG       ARG   5  -1.142  13.925  -2.403
   32   2HG   ARG   5          1HG       ARG   5   0.267  14.738  -3.040
   33   1HD   ARG   5          2HD       ARG   5   1.369  12.757  -3.344
   34   2HD   ARG   5          1HD       ARG   5   1.051  12.236  -1.701
   35    HE   ARG   5           HE       ARG   5  -0.778  11.005  -2.470
   36   1HH1  ARG   5          2HH1      ARG   5   0.209  13.313  -4.857
   37   2HH1  ARG   5          1HH1      ARG   5  -0.846  12.675  -6.074
   38   1HH2  ARG   5          1HH2      ARG   5  -2.126  10.187  -3.987
   39   2HH2  ARG   5          2HH2      ARG   5  -2.190  10.878  -5.573
   40    H    HIS   6           H        HIS   6  -3.076  15.946   0.723
   41    HA   HIS   6           HA       HIS   6  -4.013  13.310   1.465
   42   1HB   HIS   6          2HB       HIS   6  -4.284  15.619   2.694
   43   2HB   HIS   6          1HB       HIS   6  -5.657  15.788   1.622
   44    HD1  HIS   6           HD1      HIS   6  -4.445  13.647   4.395
   45    HD2  HIS   6           HD2      HIS   6  -7.857  14.103   2.204
   46    HE1  HIS   6           HE1      HIS   6  -6.178  12.306   5.525
   47    H    ASP   7           H        ASP   7  -3.747  13.007  -1.071
   48    HA   ASP   7           HA       ASP   7  -5.705  13.855  -2.883
   49   1HB   ASP   7          2HB       ASP   7  -4.969  11.855  -4.213
   50   2HB   ASP   7          1HB       ASP   7  -3.618  12.778  -3.582
   51    H    SER   8           H        SER   8  -7.528  12.883  -3.693
   52    HA   SER   8           HA       SER   8  -9.548  11.767  -3.710
   53   1HB   SER   8          2HB       SER   8  -8.031   9.676  -3.488
   54   2HB   SER   8          1HB       SER   8  -8.387   9.714  -1.754
   55    HG   SER   8           HG       SER   8 -10.268   8.970  -2.201
   56    H    GLY   9           H        GLY   9 -11.292  12.479  -2.740
   57   1HA   GLY   9          2HA       GLY   9 -11.273  13.681  -0.126
   58   2HA   GLY   9          1HA       GLY   9 -12.702  13.408  -1.120
   59    H    TYR  10           H        TYR  10 -13.078  10.885  -1.348
   60    HA   TYR  10           HA       TYR  10 -12.707   9.432   1.151
   61   1HB   TYR  10          2HB       TYR  10 -14.826  10.932   1.201
   62   2HB   TYR  10          1HB       TYR  10 -15.481   9.849  -0.012
   63    HD1  TYR  10           HD2      TYR  10 -14.258  10.049   3.493
   64    HD2  TYR  10           HD1      TYR  10 -16.245   7.629   0.605
   65    HE1  TYR  10           HE2      TYR  10 -14.931   8.492   5.258
   66    HE2  TYR  10           HE1      TYR  10 -16.916   6.075   2.373
   67    HH   TYR  10           HH       TYR  10 -15.658   5.646   5.025
   68    H    GLU  11           H        GLU  11 -13.055   9.641  -2.115
   69    HA   GLU  11           HA       GLU  11 -13.886   6.971  -2.765
   70   1HB   GLU  11          2HB       GLU  11 -12.567   9.108  -4.456
   71   2HB   GLU  11          1HB       GLU  11 -13.455   7.726  -5.075
   72   1HG   GLU  11          2HG       GLU  11 -15.123   9.393  -5.155
   73   2HG   GLU  11          1HG       GLU  11 -15.435   8.717  -3.567
   74    H    VAL  12           H        VAL  12 -11.366   7.513  -1.116
   75    HA   VAL  12           HA       VAL  12  -9.126   6.701  -2.676
   76    HB   VAL  12           HB       VAL  12  -9.098   7.974  -0.509
   77   1HG1  VAL  12          3HG1      VAL  12 -10.768   6.537   0.705
   78   2HG1  VAL  12          2HG1      VAL  12  -9.533   5.294   0.849
   79   3HG1  VAL  12          1HG1      VAL  12  -9.309   6.849   1.629
   80   1HG2  VAL  12          3HG2      VAL  12  -7.086   6.615  -1.484
   81   2HG2  VAL  12          2HG2      VAL  12  -6.980   7.292   0.131
   82   3HG2  VAL  12          1HG2      VAL  12  -7.327   5.586  -0.078
   83    H    HIS  13           H        HIS  13  -7.877   4.714  -1.650
   84    HA   HIS  13           HA       HIS  13  -9.567   2.333  -2.057
   85   1HB   HIS  13          2HB       HIS  13  -7.518   3.003  -3.599
   86   2HB   HIS  13          1HB       HIS  13  -6.534   2.344  -2.302
   87    HD1  HIS  13           HD1      HIS  13  -7.089   1.053  -5.185
   88    HD2  HIS  13           HD2      HIS  13  -8.697  -0.241  -1.664
   89    HE1  HIS  13           HE1      HIS  13  -7.721  -1.306  -5.535
   90    H    HIS  14           H        HIS  14  -9.715   3.456   0.272
   91    HA   HIS  14           HA       HIS  14  -8.038   2.921   2.416
   92   1HB   HIS  14          2HB       HIS  14 -10.255   2.713   3.750
   93   2HB   HIS  14          1HB       HIS  14 -10.036   4.190   2.835
   94    HD1  HIS  14           HD1      HIS  14 -12.076   1.110   2.846
   95    HD2  HIS  14           HD2      HIS  14 -11.736   4.468   0.550
   96    HE1  HIS  14           HE1      HIS  14 -14.035   1.131   1.349
   97    H    GLN  15           H        GLN  15  -6.944   1.075   2.166
   98    HA   GLN  15           HA       GLN  15  -7.767  -1.278   3.455
   99   1HB   GLN  15          2HB       GLN  15  -9.114  -1.889   1.518
  100   2HB   GLN  15          1HB       GLN  15  -7.937  -1.229   0.404
  101   1HG   GLN  15          2HG       GLN  15  -6.357  -3.106   1.047
  102   2HG   GLN  15          1HG       GLN  15  -7.650  -3.783   2.033
  103   1HE2  GLN  15          2HE2      GLN  15  -9.391  -5.103  -0.741
  104   2HE2  GLN  15          1HE2      GLN  15  -9.357  -4.880   0.942
  105    H    LYS  16           H        LYS  16  -5.919   0.046   0.810
  106    HA   LYS  16           HA       LYS  16  -3.523  -1.427   1.190
  107   1HB   LYS  16          2HB       LYS  16  -4.302   1.101  -0.271
  108   2HB   LYS  16          1HB       LYS  16  -2.596   0.765  -0.080
  109   1HG   LYS  16          2HG       LYS  16  -3.212  -0.220  -2.163
  110   2HG   LYS  16          1HG       LYS  16  -3.009  -1.555  -1.048
  111   1HD   LYS  16          2HD       LYS  16  -5.446  -1.729  -0.728
  112   2HD   LYS  16          1HD       LYS  16  -5.713  -0.291  -1.700
  113   1HE   LYS  16          2HE       LYS  16  -4.399  -2.844  -2.738
  114   2HE   LYS  16          1HE       LYS  16  -6.092  -2.442  -2.967
  115   1HZ   LYS  16          2HZ       LYS  16  -4.580  -0.235  -3.747
  116   2HZ   LYS  16          1HZ       LYS  16  -3.900  -1.614  -4.472
  117   3HZ   LYS  16          3HZ       LYS  16  -5.541  -1.251  -4.709
  118    H    LEU  17           H        LEU  17  -4.911   0.980   3.034
  119    HA   LEU  17           HA       LEU  17  -2.913   2.604   4.043
  120   1HB   LEU  17          2HB       LEU  17  -4.241   2.614   6.185
  121   2HB   LEU  17          1HB       LEU  17  -5.203   2.865   4.751
  122    HG   LEU  17           HG       LEU  17  -5.265   0.047   5.054
  123   1HD1  LEU  17          1HD1      LEU  17  -4.247   0.296   7.325
  124   2HD1  LEU  17          3HD1      LEU  17  -5.590   1.324   7.797
  125   3HD1  LEU  17          2HD1      LEU  17  -5.871  -0.361   7.389
  126   1HD2  LEU  17          2HD2      LEU  17  -7.146   1.640   4.457
  127   2HD2  LEU  17          1HD2      LEU  17  -7.606   0.359   5.565
  128   3HD2  LEU  17          3HD2      LEU  17  -7.323   1.986   6.167
  129    H    VAL  18           H        VAL  18  -3.430  -0.803   4.776
  130    HA   VAL  18           HA       VAL  18  -1.728  -0.996   7.010
  131    HB   VAL  18           HB       VAL  18  -1.767  -3.455   6.452
  132   1HG1  VAL  18          3HG1      VAL  18  -3.712  -2.253   7.545
  133   2HG1  VAL  18          2HG1      VAL  18  -4.457  -2.134   5.956
  134   3HG1  VAL  18          1HG1      VAL  18  -4.170  -3.712   6.672
  135   1HG2  VAL  18          2HG2      VAL  18  -2.819  -2.433   3.794
  136   2HG2  VAL  18          1HG2      VAL  18  -1.666  -3.718   4.117
  137   3HG2  VAL  18          3HG2      VAL  18  -3.373  -3.979   4.398
  138    H    PHE  19           H        PHE  19  -1.079  -1.799   3.604
  139    HA   PHE  19           HA       PHE  19   1.679  -2.294   3.863
  140   1HB   PHE  19          2HB       PHE  19   0.277  -1.150   1.407
  141   2HB   PHE  19          1HB       PHE  19   1.729  -2.135   1.409
  142    HD1  PHE  19           HD1      PHE  19   1.341  -4.465   2.869
  143    HD2  PHE  19           HD2      PHE  19  -1.661  -2.264   0.799
  144    HE1  PHE  19           HE1      PHE  19  -0.048  -6.480   2.734
  145    HE2  PHE  19           HE2      PHE  19  -3.050  -4.279   0.668
  146    HZ   PHE  19           HZ       PHE  19  -2.247  -6.393   1.634
  147    H    PHE  20           H        PHE  20  -0.087   0.614   3.129
  148    HA   PHE  20           HA       PHE  20   1.890   2.410   2.464
  149   1HB   PHE  20          2HB       PHE  20  -0.833   2.551   3.562
  150   2HB   PHE  20          1HB       PHE  20   0.123   3.931   4.064
  151    HD1  PHE  20           HD2      PHE  20   1.305   5.310   2.288
  152    HD2  PHE  20           HD1      PHE  20  -1.602   2.357   1.294
  153    HE1  PHE  20           HE2      PHE  20   1.037   6.315   0.067
  154    HE2  PHE  20           HE1      PHE  20  -1.866   3.364  -0.924
  155    HZ   PHE  20           HZ       PHE  20  -0.547   5.345  -1.545
  156    H    ALA  21           H        ALA  21   1.620   0.928   5.524
  157    HA   ALA  21           HA       ALA  21   3.627   2.798   6.593
  158   1HB   ALA  21          1HB       ALA  21   1.381   1.376   8.123
  159   2HB   ALA  21          3HB       ALA  21   2.603   2.394   8.876
  160   3HB   ALA  21          2HB       ALA  21   1.430   3.099   7.775
  161    H    GLU  22           H        GLU  22   2.380  -0.496   6.705
  162    HA   GLU  22           HA       GLU  22   4.634  -1.525   8.120
  163   1HB   GLU  22          2HB       GLU  22   2.578  -2.884   6.419
  164   2HB   GLU  22          1HB       GLU  22   3.644  -3.724   7.518
  165   1HG   GLU  22          2HG       GLU  22   2.546  -2.953   9.353
  166   2HG   GLU  22          1HG       GLU  22   1.988  -1.465   8.637
  167    H    ASP  23           H        ASP  23   3.575  -1.763   4.746
  168    HA   ASP  23           HA       ASP  23   5.973  -3.024   3.890
  169   1HB   ASP  23          2HB       ASP  23   3.517  -2.334   2.715
  170   2HB   ASP  23          1HB       ASP  23   4.711  -1.452   1.780
  171    H    VAL  24           H        VAL  24   5.101   0.439   3.940
  172    HA   VAL  24           HA       VAL  24   7.401   1.255   2.475
  173    HB   VAL  24           HB       VAL  24   7.115   3.441   3.615
  174   1HG1  VAL  24          2HG1      VAL  24   5.595   2.731   1.740
  175   2HG1  VAL  24          1HG1      VAL  24   4.451   2.138   2.935
  176   3HG1  VAL  24          3HG1      VAL  24   4.810   3.858   2.842
  177   1HG2  VAL  24          1HG2      VAL  24   5.114   1.987   5.306
  178   2HG2  VAL  24          3HG2      VAL  24   6.586   2.747   5.900
  179   3HG2  VAL  24          2HG2      VAL  24   5.279   3.735   5.278
  180    H    GLY  25           H        GLY  25   6.775   0.487   5.763
  181   1HA   GLY  25          2HA       GLY  25   9.210   1.185   7.019
  182   2HA   GLY  25          1HA       GLY  25   8.133  -0.099   7.579
  183    H    SER  26           H        SER  26   8.165  -1.925   5.647
  184    HA   SER  26           HA       SER  26  10.564  -3.362   6.003
  185   1HB   SER  26          2HB       SER  26   8.502  -3.738   3.766
  186   2HB   SER  26          1HB       SER  26   9.597  -4.974   4.406
  187    HG   SER  26           HG       SER  26   8.226  -5.250   5.945
  188    H    ASN  27           H        ASN  27   9.382  -1.654   3.174
  189    HA   ASN  27           HA       ASN  27  11.701  -1.993   1.548
  190   1HB   ASN  27          2HB       ASN  27   9.542   0.042   1.208
  191   2HB   ASN  27          1HB       ASN  27  10.496  -0.684  -0.063
  192   1HD2  ASN  27          2HD2      ASN  27   7.166  -2.228  -0.106
  193   2HD2  ASN  27          1HD2      ASN  27   7.753  -0.644  -0.238
  194    H    LYS  28           H        LYS  28  12.262   0.378   0.442
  195    HA   LYS  28           HA       LYS  28  13.664   2.171   0.636
  196   1HB   LYS  28          2HB       LYS  28  11.268   2.677   2.141
  197   2HB   LYS  28          1HB       LYS  28  12.561   3.284   3.152
  198   1HG   LYS  28          2HG       LYS  28  13.448   4.340   0.903
  199   2HG   LYS  28          1HG       LYS  28  11.814   4.053   0.332
  200   1HD   LYS  28          2HD       LYS  28  10.871   5.471   2.077
  201   2HD   LYS  28          1HD       LYS  28  12.409   5.565   2.916
  202   1HE   LYS  28          2HE       LYS  28  13.323   6.647   0.726
  203   2HE   LYS  28          1HE       LYS  28  11.634   6.882   0.300
  204   1HZ   LYS  28          1HZ       LYS  28  12.004   7.689   2.951
  205   2HZ   LYS  28          3HZ       LYS  28  13.218   8.403   2.005
  206   3HZ   LYS  28          2HZ       LYS  28  11.584   8.634   1.603
  207    H    GLY  29           H        GLY  29  15.061   0.392   1.103
  208   1HA   GLY  29          2HA       GLY  29  16.866  -0.598   2.230
  209   2HA   GLY  29          1HA       GLY  29  17.135   1.031   2.831
  210    H    ALA  30           H        ALA  30  14.218  -0.618   3.623
  211    HA   ALA  30           HA       ALA  30  13.280  -1.258   5.640
  212   1HB   ALA  30          3HB       ALA  30  14.930  -3.140   5.128
  213   2HB   ALA  30          2HB       ALA  30  16.060  -2.372   6.233
  214   3HB   ALA  30          1HB       ALA  30  14.522  -2.978   6.827
  215    H    ILE  31           H        ILE  31  14.307   1.407   5.624
  216    HA   ILE  31           HA       ILE  31  15.851   2.357   7.629
  217    HB   ILE  31           HB       ILE  31  13.222   3.283   6.595
  218   1HG1  ILE  31          2HG1      ILE  31  15.918   4.600   6.250
  219   2HG1  ILE  31          1HG1      ILE  31  15.552   3.192   5.301
  220   1HG2  ILE  31          3HG2      ILE  31  15.015   4.741   8.589
  221   2HG2  ILE  31          2HG2      ILE  31  13.861   5.593   7.578
  222   3HG2  ILE  31          1HG2      ILE  31  13.295   4.418   8.746
  223   1HD1  ILE  31          2HD1      ILE  31  13.280   4.604   4.815
  224   2HD1  ILE  31          1HD1      ILE  31  14.375   5.934   5.146
  225   3HD1  ILE  31          3HD1      ILE  31  14.732   4.803   3.851
  226    H    ILE  32           H        ILE  32  12.746   0.859   8.132
  227    HA   ILE  32           HA       ILE  32  11.957   1.680  10.637
  228    HB   ILE  32           HB       ILE  32  10.724   0.121   9.199
  229   1HG1  ILE  32          2HG1      ILE  32  10.475   0.195  11.848
  230   2HG1  ILE  32          1HG1      ILE  32   9.537  -0.903  10.870
  231   1HG2  ILE  32          3HG2      ILE  32  12.834  -1.961   9.897
  232   2HG2  ILE  32          2HG2      ILE  32  11.307  -2.314   9.109
  233   3HG2  ILE  32          1HG2      ILE  32  12.482  -1.287   8.318
  234   1HD1  ILE  32          2HD1      ILE  32  12.178  -1.820  12.062
  235   2HD1  ILE  32          1HD1      ILE  32  10.692  -1.856  12.991
  236   3HD1  ILE  32          3HD1      ILE  32  10.821  -2.790  11.512
  237    H    GLY  33           H        GLY  33  14.625  -0.414   9.892
  238   1HA   GLY  33          2HA       GLY  33  15.586  -0.314  12.700
  239   2HA   GLY  33          1HA       GLY  33  15.452  -1.887  11.896
  240    H    LEU  34           H        LEU  34  16.382   1.280  10.643
  241    HA   LEU  34           HA       LEU  34  19.180   0.725  10.453
  242   1HB   LEU  34          2HB       LEU  34  18.203  -0.693   8.535
  243   2HB   LEU  34          1HB       LEU  34  17.602   0.788   7.828
  244    HG   LEU  34           HG       LEU  34  20.146   1.599   8.051
  245   1HD1  LEU  34          1HD1      LEU  34  20.430  -1.441   8.019
  246   2HD1  LEU  34          3HD1      LEU  34  21.742  -0.291   7.805
  247   3HD1  LEU  34          2HD1      LEU  34  20.905  -0.387   9.343
  248   1HD2  LEU  34          1HD2      LEU  34  18.944   1.274   5.897
  249   2HD2  LEU  34          3HD2      LEU  34  20.606   0.727   5.792
  250   3HD2  LEU  34          2HD2      LEU  34  19.309  -0.445   5.953
  251   1HN   SME  35           HN       MEO  35  19.621   2.672  11.234
  252    HA   SME  35           HA       MEO  35  18.245   5.085  10.539
  253   1HB   SME  35          1HB       MEO  35  20.247   6.156  11.767
  254   2HB   SME  35          2HB       MEO  35  20.869   4.529  11.977
  255   1HG   SME  35          1HG       MEO  35  18.693   3.900  13.109
  256   2HG   SME  35          2HG       MEO  35  18.190   5.580  12.998
  257   1HE   SME  35          1HE       MEO  35  20.278   7.492  13.710
  258   2HE   SME  35          2HE       MEO  35  20.215   7.476  15.471
  259   3HE   SME  35          3HE       MEO  35  18.728   7.328  14.537
  260    H    VAL  36           H        VAL  36  18.305   5.262   8.309
  261    HA   VAL  36           HA       VAL  36  20.609   5.127   6.668
  262    HB   VAL  36           HB       VAL  36  17.862   6.253   6.400
  263   1HG1  VAL  36          2HG1      VAL  36  20.045   6.444   4.276
  264   2HG1  VAL  36          1HG1      VAL  36  18.333   6.631   3.924
  265   3HG1  VAL  36          3HG1      VAL  36  19.139   7.778   4.974
  266   1HG2  VAL  36          3HG2      VAL  36  19.369   3.990   5.024
  267   2HG2  VAL  36          2HG2      VAL  36  18.145   3.810   6.269
  268   3HG2  VAL  36          1HG2      VAL  36  17.702   4.417   4.682
  269    H    GLY  37           H        GLY  37  19.349   7.622   8.673
  270   1HA   GLY  37          2HA       GLY  37  20.590   9.508   9.457
  271   2HA   GLY  37          1HA       GLY  37  21.658   9.383   8.067
  272    H    GLY  38           H        GLY  38  18.187   9.290   7.822
  273   1HA   GLY  38          2HA       GLY  38  16.643  10.666   6.793
  274   2HA   GLY  38          1HA       GLY  38  17.594  12.013   7.411
  275    H    VAL  39           H        VAL  39  18.515   9.514   5.143
  276    HA   VAL  39           HA       VAL  39  19.015  11.536   3.044
  277    HB   VAL  39           HB       VAL  39  20.289   8.761   3.197
  278   1HG1  VAL  39          1HG1      VAL  39  21.152  11.383   1.886
  279   2HG1  VAL  39          3HG1      VAL  39  22.071   9.887   1.837
  280   3HG1  VAL  39          2HG1      VAL  39  20.515   9.984   1.036
  281   1HG2  VAL  39          2HG2      VAL  39  21.244  11.329   4.536
  282   2HG2  VAL  39          1HG2      VAL  39  20.925   9.782   5.303
  283   3HG2  VAL  39          3HG2      VAL  39  22.298   9.958   4.233
  284    H    VAL  40           H        VAL  40  16.545  10.621   3.533
  285    HA   VAL  40           HA       VAL  40  14.621   9.776   2.586
  286    HB   VAL  40           HB       VAL  40  16.371   9.729   0.068
  287   1HG1  VAL  40          3HG1      VAL  40  13.335   9.820   0.404
  288   2HG1  VAL  40          2HG1      VAL  40  14.174  10.027  -1.123
  289   3HG1  VAL  40          1HG1      VAL  40  14.247   8.489  -0.291
  290   1HG2  VAL  40          1HG2      VAL  40  14.649  11.914   1.314
  291   2HG2  VAL  40          3HG2      VAL  40  16.389  11.956   1.076
  292   3HG2  VAL  40          2HG2      VAL  40  15.313  12.004  -0.309
   
  No H/Q in entry =         292
  Start of MODEL    5
    1   1H    ASP   1          1H        ASP   1   2.792 -17.123  18.256
    2   2H    ASP   1          3H        ASP   1   4.288 -17.380  17.498
    3   3H    ASP   1          2H        ASP   1   4.057 -16.013  18.476
    4    HA   ASP   1           HA       ASP   1   3.381 -14.837  16.775
    5   1HB   ASP   1          2HB       ASP   1   3.604 -17.437  15.214
    6   2HB   ASP   1          1HB       ASP   1   3.516 -15.845  14.479
    7    H    ALA   2           H        ALA   2   1.646 -14.652  14.989
    8    HA   ALA   2           HA       ALA   2  -0.650 -16.323  15.047
    9   1HB   ALA   2          1HB       ALA   2  -0.685 -13.813  16.774
   10   2HB   ALA   2          3HB       ALA   2  -2.168 -14.519  16.150
   11   3HB   ALA   2          2HB       ALA   2  -1.156 -15.438  17.251
   12    H    GLU   3           H        GLU   3  -0.940 -16.107  12.936
   13    HA   GLU   3           HA       GLU   3  -0.752 -13.512  11.602
   14   1HB   GLU   3          2HB       GLU   3   0.080 -15.887  10.754
   15   2HB   GLU   3          1HB       GLU   3  -1.575 -16.120  10.254
   16   1HG   GLU   3          2HG       GLU   3   0.129 -13.708   9.424
   17   2HG   GLU   3          1HG       GLU   3  -0.024 -15.167   8.466
   18    H    PHE   4           H        PHE   4  -2.556 -12.970  13.143
   19    HA   PHE   4           HA       PHE   4  -5.218 -13.925  12.653
   20   1HB   PHE   4          2HB       PHE   4  -5.856 -12.097  14.238
   21   2HB   PHE   4          1HB       PHE   4  -4.528 -13.065  14.845
   22    HD1  PHE   4           HD2      PHE   4  -5.311  -9.844  13.108
   23    HD2  PHE   4           HD1      PHE   4  -2.404 -12.066  15.297
   24    HE1  PHE   4           HE2      PHE   4  -3.909  -7.845  13.286
   25    HE2  PHE   4           HE1      PHE   4  -1.005 -10.061  15.470
   26    HZ   PHE   4           HZ       PHE   4  -1.755  -7.944  14.466
   27    H    ARG   5           H        ARG   5  -6.937 -12.157  12.463
   28    HA   ARG   5           HA       ARG   5  -6.618  -9.953  10.722
   29   1HB   ARG   5          2HB       ARG   5  -6.783 -12.555   9.440
   30   2HB   ARG   5          1HB       ARG   5  -8.339 -11.807   9.183
   31   1HG   ARG   5          2HG       ARG   5  -7.103  -9.724   8.364
   32   2HG   ARG   5          1HG       ARG   5  -5.613 -10.618   8.534
   33   1HD   ARG   5          2HD       ARG   5  -7.076 -12.379   6.970
   34   2HD   ARG   5          1HD       ARG   5  -7.734 -10.834   6.446
   35    HE   ARG   5           HE       ARG   5  -5.679 -10.363   5.426
   36   1HH1  ARG   5          2HH1      ARG   5  -5.332 -12.881   7.774
   37   2HH1  ARG   5          1HH1      ARG   5  -3.688 -13.206   7.351
   38   1HH2  ARG   5          1HH2      ARG   5  -3.581 -10.754   4.872
   39   2HH2  ARG   5          2HH2      ARG   5  -2.676 -11.984   5.689
   40    H    HIS   6           H        HIS   6  -7.570 -10.028  13.093
   41    HA   HIS   6           HA       HIS   6 -10.399 -10.563  13.271
   42   1HB   HIS   6          2HB       HIS   6  -8.493 -10.673  15.103
   43   2HB   HIS   6          1HB       HIS   6  -8.887  -8.972  15.277
   44    HD1  HIS   6           HD1      HIS   6 -11.280  -8.501  16.239
   45    HD2  HIS   6           HD2      HIS   6 -10.499 -12.490  15.886
   46    HE1  HIS   6           HE1      HIS   6 -13.070  -9.674  17.468
   47    H    ASP   7           H        ASP   7  -9.463  -8.614  11.376
   48    HA   ASP   7           HA       ASP   7 -10.148  -5.976  12.130
   49   1HB   ASP   7          2HB       ASP   7 -10.238  -5.638   9.602
   50   2HB   ASP   7          1HB       ASP   7  -8.745  -6.344  10.185
   51    H    SER   8           H        SER   8 -11.958  -4.741  11.673
   52    HA   SER   8           HA       SER   8 -14.240  -4.292  11.734
   53   1HB   SER   8          2HB       SER   8 -13.860  -6.186   9.364
   54   2HB   SER   8          1HB       SER   8 -15.502  -5.687   9.801
   55    HG   SER   8           HG       SER   8 -13.567  -4.263   8.644
   56    H    GLY   9           H        GLY   9 -13.372  -5.893  13.647
   57   1HA   GLY   9          2HA       GLY   9 -15.771  -7.460  14.395
   58   2HA   GLY   9          1HA       GLY   9 -14.212  -8.302  14.426
   59    H    TYR  10           H        TYR  10 -12.445  -6.914  15.523
   60    HA   TYR  10           HA       TYR  10 -13.453  -5.422  17.850
   61   1HB   TYR  10          2HB       TYR  10 -13.064  -7.857  18.433
   62   2HB   TYR  10          1HB       TYR  10 -11.386  -7.660  17.949
   63    HD1  TYR  10           HD1      TYR  10 -13.899  -5.955  20.182
   64    HD2  TYR  10           HD2      TYR  10  -9.863  -7.245  19.675
   65    HE1  TYR  10           HE1      TYR  10 -13.355  -5.161  22.435
   66    HE2  TYR  10           HE2      TYR  10  -9.325  -6.450  21.926
   67    HH   TYR  10           HH       TYR  10 -11.018  -4.344  23.569
   68    H    GLU  11           H        GLU  11 -11.858  -5.160  15.194
   69    HA   GLU  11           HA       GLU  11 -10.123  -3.073  16.141
   70   1HB   GLU  11          2HB       GLU  11  -9.067  -5.725  15.791
   71   2HB   GLU  11          1HB       GLU  11  -8.445  -4.796  14.449
   72   1HG   GLU  11          2HG       GLU  11  -8.265  -3.918  17.371
   73   2HG   GLU  11          1HG       GLU  11  -6.961  -4.707  16.507
   74    H    VAL  12           H        VAL  12  -8.881  -2.102  14.243
   75    HA   VAL  12           HA       VAL  12 -10.723  -1.258  12.293
   76    HB   VAL  12           HB       VAL  12  -8.601  -0.107  13.126
   77   1HG1  VAL  12          1HG1      VAL  12  -7.125  -2.172  12.478
   78   2HG1  VAL  12          3HG1      VAL  12  -7.164  -1.514  10.854
   79   3HG1  VAL  12          2HG1      VAL  12  -6.475  -0.571  12.164
   80   1HG2  VAL  12          1HG2      VAL  12 -10.050   0.565  11.045
   81   2HG2  VAL  12          3HG2      VAL  12  -8.505   1.338  11.326
   82   3HG2  VAL  12          2HG2      VAL  12  -8.639   0.068  10.127
   83    H    HIS  13           H        HIS  13 -10.108  -1.277   9.915
   84    HA   HIS  13           HA       HIS  13  -9.214  -3.895   8.945
   85   1HB   HIS  13          2HB       HIS  13 -11.747  -3.818   9.360
   86   2HB   HIS  13          1HB       HIS  13 -11.849  -2.638   8.063
   87    HD1  HIS  13           HD1      HIS  13 -13.243  -5.208   7.534
   88    HD2  HIS  13           HD2      HIS  13  -9.293  -4.815   6.577
   89    HE1  HIS  13           HE1      HIS  13 -12.767  -6.920   5.829
   90    H    HIS  14           H        HIS  14  -7.647  -1.950   8.770
   91    HA   HIS  14           HA       HIS  14  -7.808  -0.061   6.680
   92   1HB   HIS  14          2HB       HIS  14  -5.590  -1.435   8.103
   93   2HB   HIS  14          1HB       HIS  14  -5.188  -0.337   6.803
   94    HD1  HIS  14           HD1      HIS  14  -7.357   1.803   7.504
   95    HD2  HIS  14           HD2      HIS  14  -4.852   0.129  10.257
   96    HE1  HIS  14           HE1      HIS  14  -7.249   3.384   9.395
   97    H    GLN  15           H        GLN  15  -7.556  -0.211   4.472
   98    HA   GLN  15           HA       GLN  15  -7.183  -2.872   3.308
   99   1HB   GLN  15          2HB       GLN  15  -9.053  -1.153   2.685
  100   2HB   GLN  15          1HB       GLN  15  -7.809  -0.255   1.850
  101   1HG   GLN  15          2HG       GLN  15  -7.325  -2.725   0.782
  102   2HG   GLN  15          1HG       GLN  15  -9.014  -2.943   1.214
  103   1HE2  GLN  15          2HE2      GLN  15  -8.292  -1.148  -2.196
  104   2HE2  GLN  15          1HE2      GLN  15  -7.282  -2.262  -1.412
  105    H    LYS  16           H        LYS  16  -6.150  -0.546   1.115
  106    HA   LYS  16           HA       LYS  16  -3.493  -1.402   0.994
  107   1HB   LYS  16          2HB       LYS  16  -4.610   1.326   0.205
  108   2HB   LYS  16          1HB       LYS  16  -3.107   0.645  -0.377
  109   1HG   LYS  16          2HG       LYS  16  -5.802  -0.710  -0.799
  110   2HG   LYS  16          1HG       LYS  16  -5.095   0.403  -1.949
  111   1HD   LYS  16          2HD       LYS  16  -3.069  -1.053  -2.106
  112   2HD   LYS  16          1HD       LYS  16  -3.814  -2.188  -0.994
  113   1HE   LYS  16          2HE       LYS  16  -5.334  -1.379  -3.481
  114   2HE   LYS  16          1HE       LYS  16  -4.042  -2.560  -3.614
  115   1HZ   LYS  16          1HZ       LYS  16  -5.612  -3.240  -1.409
  116   2HZ   LYS  16          3HZ       LYS  16  -6.645  -2.945  -2.724
  117   3HZ   LYS  16          2HZ       LYS  16  -5.398  -4.086  -2.866
  118    H    LEU  17           H        LEU  17  -4.970   0.881   3.063
  119    HA   LEU  17           HA       LEU  17  -2.874   2.516   3.911
  120   1HB   LEU  17          2HB       LEU  17  -5.403   2.499   4.490
  121   2HB   LEU  17          1HB       LEU  17  -5.008   1.406   5.784
  122    HG   LEU  17           HG       LEU  17  -3.457   4.008   5.531
  123   1HD1  LEU  17          2HD1      LEU  17  -5.858   4.640   5.353
  124   2HD1  LEU  17          1HD1      LEU  17  -6.206   3.743   6.821
  125   3HD1  LEU  17          3HD1      LEU  17  -5.180   5.166   6.882
  126   1HD2  LEU  17          2HD2      LEU  17  -3.814   1.881   7.557
  127   2HD2  LEU  17          1HD2      LEU  17  -2.564   3.103   7.432
  128   3HD2  LEU  17          3HD2      LEU  17  -4.079   3.479   8.227
  129    H    VAL  18           H        VAL  18  -3.334  -0.920   4.677
  130    HA   VAL  18           HA       VAL  18  -1.707  -0.957   6.989
  131    HB   VAL  18           HB       VAL  18  -1.609  -3.426   6.540
  132   1HG1  VAL  18          2HG1      VAL  18  -3.622  -2.398   7.542
  133   2HG1  VAL  18          1HG1      VAL  18  -4.305  -2.197   5.936
  134   3HG1  VAL  18          3HG1      VAL  18  -4.040  -3.811   6.578
  135   1HG2  VAL  18          2HG2      VAL  18  -2.533  -2.595   3.788
  136   2HG2  VAL  18          1HG2      VAL  18  -1.380  -3.826   4.261
  137   3HG2  VAL  18          3HG2      VAL  18  -3.098  -4.120   4.436
  138    H    PHE  19           H        PHE  19  -1.022  -1.733   3.603
  139    HA   PHE  19           HA       PHE  19   1.746  -2.158   3.839
  140   1HB   PHE  19          2HB       PHE  19   0.252  -1.042   1.423
  141   2HB   PHE  19          1HB       PHE  19   1.761  -1.933   1.366
  142    HD1  PHE  19           HD2      PHE  19   1.487  -4.267   2.953
  143    HD2  PHE  19           HD1      PHE  19  -1.560  -2.313   0.698
  144    HE1  PHE  19           HE2      PHE  19   0.230  -6.364   2.826
  145    HE2  PHE  19           HE1      PHE  19  -2.815  -4.417   0.576
  146    HZ   PHE  19           HZ       PHE  19  -1.922  -6.448   1.640
  147    H    PHE  20           H        PHE  20  -0.091   0.716   3.168
  148    HA   PHE  20           HA       PHE  20   1.794   2.597   2.499
  149   1HB   PHE  20          2HB       PHE  20  -0.744   2.749   4.126
  150   2HB   PHE  20          1HB       PHE  20   0.202   4.198   3.906
  151    HD1  PHE  20           HD1      PHE  20  -0.033   1.596   1.217
  152    HD2  PHE  20           HD2      PHE  20  -1.501   5.335   2.663
  153    HE1  PHE  20           HE1      PHE  20  -1.114   2.006  -0.927
  154    HE2  PHE  20           HE2      PHE  20  -2.582   5.734   0.504
  155    HZ   PHE  20           HZ       PHE  20  -2.393   4.072  -1.298
  156    H    ALA  21           H        ALA  21   1.629   1.037   5.568
  157    HA   ALA  21           HA       ALA  21   3.723   2.837   6.573
  158   1HB   ALA  21          1HB       ALA  21   1.451   1.535   8.168
  159   2HB   ALA  21          3HB       ALA  21   2.740   2.492   8.885
  160   3HB   ALA  21          2HB       ALA  21   1.580   3.249   7.807
  161    H    GLU  22           H        GLU  22   2.379  -0.408   6.654
  162    HA   GLU  22           HA       GLU  22   4.589  -1.529   8.073
  163   1HB   GLU  22          2HB       GLU  22   2.451  -2.779   6.398
  164   2HB   GLU  22          1HB       GLU  22   3.507  -3.683   7.457
  165   1HG   GLU  22          2HG       GLU  22   2.515  -2.845   9.342
  166   2HG   GLU  22          1HG       GLU  22   1.953  -1.363   8.619
  167    H    ASP  23           H        ASP  23   3.556  -1.599   4.682
  168    HA   ASP  23           HA       ASP  23   5.852  -3.044   3.795
  169   1HB   ASP  23          2HB       ASP  23   3.469  -2.114   2.638
  170   2HB   ASP  23          1HB       ASP  23   4.744  -1.337   1.720
  171    H    VAL  24           H        VAL  24   5.187   0.435   3.957
  172    HA   VAL  24           HA       VAL  24   7.539   1.215   2.550
  173    HB   VAL  24           HB       VAL  24   7.279   3.385   3.721
  174   1HG1  VAL  24          3HG1      VAL  24   5.745   2.725   1.823
  175   2HG1  VAL  24          2HG1      VAL  24   4.574   2.181   3.015
  176   3HG1  VAL  24          1HG1      VAL  24   5.006   3.884   2.925
  177   1HG2  VAL  24          3HG2      VAL  24   5.236   1.953   5.368
  178   2HG2  VAL  24          2HG2      VAL  24   6.713   2.682   5.991
  179   3HG2  VAL  24          1HG2      VAL  24   5.428   3.699   5.364
  180    H    GLY  25           H        GLY  25   6.785   0.380   5.795
  181   1HA   GLY  25          2HA       GLY  25   9.265   0.916   7.078
  182   2HA   GLY  25          1HA       GLY  25   8.071  -0.262   7.650
  183    H    SER  26           H        SER  26   7.941  -1.984   5.537
  184    HA   SER  26           HA       SER  26  10.375  -3.524   5.797
  185   1HB   SER  26          2HB       SER  26   7.804  -4.143   4.259
  186   2HB   SER  26          1HB       SER  26   9.045  -5.316   4.724
  187    HG   SER  26           HG       SER  26   8.347  -3.841   6.856
  188    H    ASN  27           H        ASN  27  10.535  -1.041   4.279
  189    HA   ASN  27           HA       ASN  27  10.543  -1.359   1.503
  190   1HB   ASN  27          2HB       ASN  27  12.358   0.521   1.648
  191   2HB   ASN  27          1HB       ASN  27  10.742   0.832   2.229
  192   1HD2  ASN  27          2HD2      ASN  27  12.505   2.052   4.997
  193   2HD2  ASN  27          1HD2      ASN  27  11.708   2.494   3.567
  194    H    LYS  28           H        LYS  28  12.478  -1.291   0.105
  195    HA   LYS  28           HA       LYS  28  14.296  -2.350  -0.870
  196   1HB   LYS  28          2HB       LYS  28  15.278  -2.293   2.031
  197   2HB   LYS  28          1HB       LYS  28  16.293  -2.659   0.650
  198   1HG   LYS  28          2HG       LYS  28  16.069  -0.515  -0.286
  199   2HG   LYS  28          1HG       LYS  28  14.657  -0.116   0.663
  200   1HD   LYS  28          2HD       LYS  28  17.321  -0.653   2.037
  201   2HD   LYS  28          1HD       LYS  28  16.977   0.924   1.358
  202   1HE   LYS  28          2HE       LYS  28  16.177   1.213   3.540
  203   2HE   LYS  28          1HE       LYS  28  14.702   0.705   2.743
  204   1HZ   LYS  28          3HZ       LYS  28  16.148  -1.565   3.546
  205   2HZ   LYS  28          2HZ       LYS  28  16.015  -0.506   4.866
  206   3HZ   LYS  28          1HZ       LYS  28  14.618  -1.041   4.061
  207    H    GLY  29           H        GLY  29  12.531  -3.864  -0.985
  208   1HA   GLY  29          2HA       GLY  29  11.636  -6.039  -0.961
  209   2HA   GLY  29          1HA       GLY  29  13.324  -6.497  -1.114
  210    H    ALA  30           H        ALA  30  11.936  -4.939   1.693
  211    HA   ALA  30           HA       ALA  30  11.839  -5.534   3.922
  212   1HB   ALA  30          1HB       ALA  30   9.987  -6.919   2.867
  213   2HB   ALA  30          3HB       ALA  30  11.092  -8.285   2.847
  214   3HB   ALA  30          2HB       ALA  30  10.602  -7.572   4.376
  215    H    ILE  31           H        ILE  31  14.444  -6.141   2.449
  216    HA   ILE  31           HA       ILE  31  15.736  -8.410   3.363
  217    HB   ILE  31           HB       ILE  31  16.698  -5.627   2.897
  218   1HG1  ILE  31          2HG1      ILE  31  15.723  -7.006   0.970
  219   2HG1  ILE  31          1HG1      ILE  31  17.328  -6.372   0.701
  220   1HG2  ILE  31          1HG2      ILE  31  18.362  -8.078   3.561
  221   2HG2  ILE  31          3HG2      ILE  31  19.034  -6.751   2.626
  222   3HG2  ILE  31          2HG2      ILE  31  18.467  -6.471   4.260
  223   1HD1  ILE  31          2HD1      ILE  31  17.006  -9.176   1.822
  224   2HD1  ILE  31          1HD1      ILE  31  16.804  -8.883   0.105
  225   3HD1  ILE  31          3HD1      ILE  31  18.331  -8.504   0.883
  226    H    ILE  32           H        ILE  32  14.975  -5.511   5.063
  227    HA   ILE  32           HA       ILE  32  16.586  -5.500   7.293
  228    HB   ILE  32           HB       ILE  32  14.889  -3.788   6.694
  229   1HG1  ILE  32          2HG1      ILE  32  14.294  -4.737   9.526
  230   2HG1  ILE  32          1HG1      ILE  32  15.854  -4.065   9.096
  231   1HG2  ILE  32          1HG2      ILE  32  13.039  -5.487   6.187
  232   2HG2  ILE  32          3HG2      ILE  32  12.781  -5.619   7.920
  233   3HG2  ILE  32          2HG2      ILE  32  12.526  -4.086   7.105
  234   1HD1  ILE  32          1HD1      ILE  32  14.644  -2.002   8.225
  235   2HD1  ILE  32          3HD1      ILE  32  13.160  -2.668   8.891
  236   3HD1  ILE  32          2HD1      ILE  32  14.491  -2.256   9.954
  237    H    GLY  33           H        GLY  33  14.034  -7.778   6.652
  238   1HA   GLY  33          2HA       GLY  33  14.806  -9.410   8.968
  239   2HA   GLY  33          1HA       GLY  33  13.144  -8.812   8.980
  240    H    LEU  34           H        LEU  34  15.342 -10.026   6.490
  241    HA   LEU  34           HA       LEU  34  13.230 -11.502   5.182
  242   1HB   LEU  34          2HB       LEU  34  15.426 -10.229   4.252
  243   2HB   LEU  34          1HB       LEU  34  16.120 -11.822   4.390
  244    HG   LEU  34           HG       LEU  34  13.802 -12.517   3.134
  245   1HD1  LEU  34          3HD1      LEU  34  13.025 -10.103   3.138
  246   2HD1  LEU  34          2HD1      LEU  34  14.373  -9.710   2.083
  247   3HD1  LEU  34          1HD1      LEU  34  13.114 -10.803   1.532
  248   1HD2  LEU  34          1HD2      LEU  34  16.243 -11.352   1.726
  249   2HD2  LEU  34          3HD2      LEU  34  16.078 -13.006   2.293
  250   3HD2  LEU  34          2HD2      LEU  34  15.056 -12.420   0.994
  251   1HN   SME  35           HN       MEO  35  13.620 -12.476   7.739
  252    HA   SME  35           HA       MEO  35  15.291 -14.733   7.984
  253   1HB   SME  35          1HB       MEO  35  14.270 -13.792   9.956
  254   2HB   SME  35          2HB       MEO  35  13.653 -15.420   9.810
  255   1HG   SME  35          1HG       MEO  35  11.903 -13.553   8.360
  256   2HG   SME  35          2HG       MEO  35  12.138 -13.027  10.017
  257   1HE   SME  35          1HE       MEO  35   8.683 -14.908   9.745
  258   2HE   SME  35          2HE       MEO  35   9.498 -14.332   8.293
  259   3HE   SME  35          3HE       MEO  35   9.488 -13.341   9.751
  260    H    VAL  36           H        VAL  36  15.117 -16.816   7.348
  261    HA   VAL  36           HA       VAL  36  13.324 -17.512   5.249
  262    HB   VAL  36           HB       VAL  36  15.670 -18.367   5.626
  263   1HG1  VAL  36          1HG1      VAL  36  15.351 -18.948   8.082
  264   2HG1  VAL  36          3HG1      VAL  36  14.512 -20.399   7.544
  265   3HG1  VAL  36          2HG1      VAL  36  16.193 -20.136   7.112
  266   1HG2  VAL  36          2HG2      VAL  36  13.339 -19.981   4.764
  267   2HG2  VAL  36          1HG2      VAL  36  14.848 -19.663   3.938
  268   3HG2  VAL  36          3HG2      VAL  36  14.760 -20.938   5.135
  269    H    GLY  37           H        GLY  37  13.565 -18.653   8.563
  270   1HA   GLY  37          2HA       GLY  37  11.438 -18.843   9.885
  271   2HA   GLY  37          1HA       GLY  37  10.715 -19.607   8.470
  272    H    GLY  38           H        GLY  38  13.692 -19.976  10.383
  273   1HA   GLY  38          2HA       GLY  38  14.635 -21.821  11.431
  274   2HA   GLY  38          1HA       GLY  38  13.063 -22.606  11.309
  275    H    VAL  39           H        VAL  39  15.682 -21.534   9.250
  276    HA   VAL  39           HA       VAL  39  16.592 -22.317   7.279
  277    HB   VAL  39           HB       VAL  39  17.571 -23.608   9.243
  278   1HG1  VAL  39          3HG1      VAL  39  15.623 -25.762   8.359
  279   2HG1  VAL  39          2HG1      VAL  39  17.141 -26.174   9.130
  280   3HG1  VAL  39          1HG1      VAL  39  15.979 -25.182   9.977
  281   1HG2  VAL  39          3HG2      VAL  39  18.490 -23.629   6.857
  282   2HG2  VAL  39          2HG2      VAL  39  18.982 -24.976   7.864
  283   3HG2  VAL  39          1HG2      VAL  39  17.728 -25.199   6.657
  284    H    VAL  40           H        VAL  40  13.807 -22.307   7.333
  285    HA   VAL  40           HA       VAL  40  13.218 -23.966   5.005
  286    HB   VAL  40           HB       VAL  40  11.618 -24.108   7.624
  287   1HG1  VAL  40          2HG1      VAL  40  10.831 -25.069   4.835
  288   2HG1  VAL  40          1HG1      VAL  40  10.030 -25.609   6.303
  289   3HG1  VAL  40          3HG1      VAL  40   9.963 -23.919   5.841
  290   1HG2  VAL  40          3HG2      VAL  40  13.038 -26.222   5.947
  291   2HG2  VAL  40          2HG2      VAL  40  13.413 -25.750   7.594
  292   3HG2  VAL  40          1HG2      VAL  40  11.931 -26.613   7.251
   
  No H/Q in entry =         292
  Start of MODEL    6
    1   1H    ASP   1          1H        ASP   1   9.299 -16.499  14.778
    2   2H    ASP   1          3H        ASP   1   9.158 -15.629  16.229
    3   3H    ASP   1          2H        ASP   1   8.682 -17.257  16.168
    4    HA   ASP   1           HA       ASP   1   6.650 -16.693  15.614
    5   1HB   ASP   1          2HB       ASP   1   7.741 -13.838  15.535
    6   2HB   ASP   1          1HB       ASP   1   6.034 -14.250  15.552
    7    H    ALA   2           H        ALA   2   5.368 -16.529  13.826
    8    HA   ALA   2           HA       ALA   2   6.119 -15.237  11.385
    9   1HB   ALA   2          3HB       ALA   2   6.456 -18.266  11.603
   10   2HB   ALA   2          2HB       ALA   2   6.281 -17.456  10.054
   11   3HB   ALA   2          1HB       ALA   2   7.664 -17.106  11.075
   12    H    GLU   3           H        GLU   3   4.092 -14.412  11.343
   13    HA   GLU   3           HA       GLU   3   1.889 -16.251  10.763
   14   1HB   GLU   3          2HB       GLU   3   1.972 -15.327  13.215
   15   2HB   GLU   3          1HB       GLU   3   1.519 -13.784  12.526
   16   1HG   GLU   3          2HG       GLU   3  -0.017 -16.351  11.990
   17   2HG   GLU   3          1HG       GLU   3  -0.385 -15.292  13.344
   18    H    PHE   4           H        PHE   4   2.202 -15.739   8.635
   19    HA   PHE   4           HA       PHE   4   2.313 -13.107   7.546
   20   1HB   PHE   4          2HB       PHE   4   1.566 -14.364   5.389
   21   2HB   PHE   4          1HB       PHE   4   3.079 -14.863   6.113
   22    HD1  PHE   4           HD1      PHE   4   3.228 -17.017   7.348
   23    HD2  PHE   4           HD2      PHE   4  -0.389 -15.850   5.415
   24    HE1  PHE   4           HE1      PHE   4   2.386 -19.311   7.528
   25    HE2  PHE   4           HE2      PHE   4  -1.224 -18.145   5.600
   26    HZ   PHE   4           HZ       PHE   4   0.159 -19.883   6.655
   27    H    ARG   5           H        ARG   5   0.750 -11.641   7.445
   28    HA   ARG   5           HA       ARG   5  -2.031 -12.421   7.026
   29   1HB   ARG   5          2HB       ARG   5  -1.447 -12.233   9.548
   30   2HB   ARG   5          1HB       ARG   5  -1.256 -10.516   9.289
   31   1HG   ARG   5          2HG       ARG   5  -3.503 -10.144   9.063
   32   2HG   ARG   5          1HG       ARG   5  -3.784 -11.625   8.172
   33   1HD   ARG   5          2HD       ARG   5  -3.318 -11.505  11.186
   34   2HD   ARG   5          1HD       ARG   5  -4.891 -11.685  10.410
   35    HE   ARG   5           HE       ARG   5  -3.094 -13.702   9.442
   36   1HH1  ARG   5          2HH1      ARG   5  -4.947 -12.776  12.219
   37   2HH1  ARG   5          1HH1      ARG   5  -5.130 -14.403  12.781
   38   1HH2  ARG   5          1HH2      ARG   5  -3.305 -15.761  10.133
   39   2HH2  ARG   5          2HH2      ARG   5  -4.187 -16.128  11.579
   40    H    HIS   6           H        HIS   6  -1.369 -11.577   4.991
   41    HA   HIS   6           HA       HIS   6  -0.821  -8.752   4.687
   42   1HB   HIS   6          2HB       HIS   6  -0.842  -9.418   2.205
   43   2HB   HIS   6          1HB       HIS   6   0.267 -10.355   3.191
   44    HD1  HIS   6           HD1      HIS   6  -3.355 -10.745   2.172
   45    HD2  HIS   6           HD2      HIS   6  -0.027 -13.036   2.759
   46    HE1  HIS   6           HE1      HIS   6  -4.000 -13.056   1.618
   47    H    ASP   7           H        ASP   7  -3.226  -9.189   5.987
   48    HA   ASP   7           HA       ASP   7  -5.460  -8.554   6.035
   49   1HB   ASP   7          2HB       ASP   7  -4.261  -6.451   5.150
   50   2HB   ASP   7          1HB       ASP   7  -4.698  -6.968   3.539
   51    H    SER   8           H        SER   8  -7.357  -8.104   4.044
   52    HA   SER   8           HA       SER   8  -8.846  -9.211   2.712
   53   1HB   SER   8          2HB       SER   8  -7.956  -9.932   0.608
   54   2HB   SER   8          1HB       SER   8  -6.685  -8.857   1.188
   55    HG   SER   8           HG       SER   8  -5.422 -10.506   1.278
   56    H    GLY   9           H        GLY   9  -8.913 -11.668   1.533
   57   1HA   GLY   9          2HA       GLY   9  -9.396 -13.926   1.933
   58   2HA   GLY   9          1HA       GLY   9  -8.214 -13.873   3.246
   59    H    TYR  10           H        TYR  10  -8.918 -13.632   5.309
   60    HA   TYR  10           HA       TYR  10 -11.837 -13.558   5.791
   61   1HB   TYR  10          2HB       TYR  10 -10.278 -15.588   6.533
   62   2HB   TYR  10          1HB       TYR  10  -9.747 -14.506   7.808
   63    HD1  TYR  10           HD2      TYR  10 -12.796 -16.023   6.279
   64    HD2  TYR  10           HD1      TYR  10 -11.136 -14.186   9.746
   65    HE1  TYR  10           HE2      TYR  10 -14.824 -16.564   7.539
   66    HE2  TYR  10           HE1      TYR  10 -13.166 -14.728  11.001
   67    HH   TYR  10           HH       TYR  10 -15.982 -15.427   9.735
   68    H    GLU  11           H        GLU  11 -10.598 -11.308   5.148
   69    HA   GLU  11           HA       GLU  11 -11.059  -9.653   7.443
   70   1HB   GLU  11          2HB       GLU  11  -8.430 -10.586   7.114
   71   2HB   GLU  11          1HB       GLU  11  -8.359  -9.037   6.314
   72   1HG   GLU  11          2HG       GLU  11  -9.804  -8.843   8.888
   73   2HG   GLU  11          1HG       GLU  11  -8.205  -9.521   9.091
   74    H    VAL  12           H        VAL  12 -10.705  -7.351   6.913
   75    HA   VAL  12           HA       VAL  12 -12.164  -6.603   4.629
   76    HB   VAL  12           HB       VAL  12 -10.193  -4.873   6.184
   77   1HG1  VAL  12          2HG1      VAL  12 -12.593  -4.221   4.436
   78   2HG1  VAL  12          1HG1      VAL  12 -12.008  -3.082   5.637
   79   3HG1  VAL  12          3HG1      VAL  12 -10.961  -3.581   4.327
   80   1HG2  VAL  12          1HG2      VAL  12 -13.070  -5.647   6.832
   81   2HG2  VAL  12          3HG2      VAL  12 -11.647  -5.919   7.825
   82   3HG2  VAL  12          2HG2      VAL  12 -12.252  -4.293   7.596
   83    H    HIS  13           H        HIS  13 -11.339  -5.159   2.851
   84    HA   HIS  13           HA       HIS  13  -8.786  -6.217   1.824
   85   1HB   HIS  13          2HB       HIS  13 -11.064  -6.456   0.530
   86   2HB   HIS  13          1HB       HIS  13 -10.866  -4.748   0.149
   87    HD1  HIS  13           HD1      HIS  13  -9.131  -4.272  -1.657
   88    HD2  HIS  13           HD2      HIS  13  -8.887  -8.140  -0.389
   89    HE1  HIS  13           HE1      HIS  13  -7.542  -5.399  -3.175
   90    H    HIS  14           H        HIS  14  -8.855  -4.201   3.753
   91    HA   HIS  14           HA       HIS  14  -8.280  -1.652   2.397
   92   1HB   HIS  14          2HB       HIS  14  -7.930  -0.828   4.697
   93   2HB   HIS  14          1HB       HIS  14  -9.469  -1.632   4.546
   94    HD1  HIS  14           HD1      HIS  14  -6.278  -3.510   5.219
   95    HD2  HIS  14           HD2      HIS  14  -9.689  -2.416   7.173
   96    HE1  HIS  14           HE1      HIS  14  -6.261  -4.703   7.376
   97    H    GLN  15           H        GLN  15  -6.733  -3.699   1.539
   98    HA   GLN  15           HA       GLN  15  -4.224  -4.138   2.654
   99   1HB   GLN  15          2HB       GLN  15  -4.905  -3.949  -0.301
  100   2HB   GLN  15          1HB       GLN  15  -3.547  -4.808   0.393
  101   1HG   GLN  15          2HG       GLN  15  -5.509  -6.042   1.788
  102   2HG   GLN  15          1HG       GLN  15  -6.477  -5.537   0.416
  103   1HE2  GLN  15          2HE2      GLN  15  -4.758  -7.683  -1.884
  104   2HE2  GLN  15          1HE2      GLN  15  -5.599  -6.212  -1.781
  105    H    LYS  16           H        LYS  16  -5.446  -1.246   1.277
  106    HA   LYS  16           HA       LYS  16  -2.985  -0.136   0.358
  107   1HB   LYS  16          2HB       LYS  16  -5.729   1.006   0.997
  108   2HB   LYS  16          1HB       LYS  16  -4.412   2.034   0.482
  109   1HG   LYS  16          2HG       LYS  16  -5.535   1.521  -1.532
  110   2HG   LYS  16          1HG       LYS  16  -4.147   0.454  -1.551
  111   1HD   LYS  16          2HD       LYS  16  -5.479  -1.462  -0.930
  112   2HD   LYS  16          1HD       LYS  16  -6.835  -0.463  -0.437
  113   1HE   LYS  16          2HE       LYS  16  -7.332  -1.451  -2.617
  114   2HE   LYS  16          1HE       LYS  16  -7.084   0.273  -2.847
  115   1HZ   LYS  16          3HZ       LYS  16  -4.608  -1.016  -3.050
  116   2HZ   LYS  16          2HZ       LYS  16  -5.719  -1.842  -4.033
  117   3HZ   LYS  16          1HZ       LYS  16  -5.469  -0.176  -4.248
  118    H    LEU  17           H        LEU  17  -4.999   1.057   3.017
  119    HA   LEU  17           HA       LEU  17  -3.019   2.630   4.240
  120   1HB   LEU  17          2HB       LEU  17  -4.397   2.640   6.253
  121   2HB   LEU  17          1HB       LEU  17  -5.393   2.750   4.828
  122    HG   LEU  17           HG       LEU  17  -5.458   0.026   5.197
  123   1HD1  LEU  17          3HD1      LEU  17  -4.073   0.303   7.358
  124   2HD1  LEU  17          2HD1      LEU  17  -5.429   1.192   8.020
  125   3HD1  LEU  17          1HD1      LEU  17  -5.619  -0.494   7.574
  126   1HD2  LEU  17          2HD2      LEU  17  -7.193   2.181   6.479
  127   2HD2  LEU  17          1HD2      LEU  17  -7.460   1.390   4.936
  128   3HD2  LEU  17          3HD2      LEU  17  -7.650   0.490   6.432
  129    H    VAL  18           H        VAL  18  -3.610  -0.851   4.938
  130    HA   VAL  18           HA       VAL  18  -1.868  -1.010   7.128
  131    HB   VAL  18           HB       VAL  18  -1.799  -3.482   6.542
  132   1HG1  VAL  18          3HG1      VAL  18  -3.707  -2.362   7.749
  133   2HG1  VAL  18          2HG1      VAL  18  -4.537  -2.248   6.200
  134   3HG1  VAL  18          1HG1      VAL  18  -4.154  -3.827   6.875
  135   1HG2  VAL  18          2HG2      VAL  18  -3.134  -2.479   4.026
  136   2HG2  VAL  18          1HG2      VAL  18  -1.818  -3.633   4.166
  137   3HG2  VAL  18          3HG2      VAL  18  -3.437  -4.099   4.626
  138    H    PHE  19           H        PHE  19  -1.088  -1.949   3.749
  139    HA   PHE  19           HA       PHE  19   1.677  -2.276   4.205
  140   1HB   PHE  19          2HB       PHE  19   0.130  -1.623   1.667
  141   2HB   PHE  19          1HB       PHE  19   1.759  -2.264   1.675
  142    HD1  PHE  19           HD2      PHE  19   1.006  -4.174   4.262
  143    HD2  PHE  19           HD1      PHE  19  -0.632  -3.552   0.363
  144    HE1  PHE  19           HE2      PHE  19   0.085  -6.420   4.281
  145    HE2  PHE  19           HE1      PHE  19  -1.549  -5.820   0.405
  146    HZ   PHE  19           HZ       PHE  19  -1.201  -7.256   2.361
  147    H    PHE  20           H        PHE  20  -0.158   0.563   3.238
  148    HA   PHE  20           HA       PHE  20   1.809   2.293   2.416
  149   1HB   PHE  20          2HB       PHE  20  -0.865   2.521   3.644
  150   2HB   PHE  20          1HB       PHE  20   0.135   3.902   4.030
  151    HD1  PHE  20           HD2      PHE  20  -0.435   1.744   0.979
  152    HD2  PHE  20           HD1      PHE  20  -0.141   5.690   2.572
  153    HE1  PHE  20           HE2      PHE  20  -0.860   2.678  -1.244
  154    HE2  PHE  20           HE1      PHE  20  -0.565   6.615   0.343
  155    HZ   PHE  20           HZ       PHE  20  -0.924   5.115  -1.570
  156    H    ALA  21           H        ALA  21   1.518   1.000   5.581
  157    HA   ALA  21           HA       ALA  21   3.622   2.820   6.550
  158   1HB   ALA  21          2HB       ALA  21   1.406   1.405   8.126
  159   2HB   ALA  21          1HB       ALA  21   2.661   2.393   8.862
  160   3HB   ALA  21          3HB       ALA  21   1.467   3.131   7.806
  161    H    GLU  22           H        GLU  22   2.323  -0.455   6.669
  162    HA   GLU  22           HA       GLU  22   4.560  -1.571   8.019
  163   1HB   GLU  22          2HB       GLU  22   2.521  -2.819   6.223
  164   2HB   GLU  22          1HB       GLU  22   3.578  -3.736   7.270
  165   1HG   GLU  22          2HG       GLU  22   2.481  -3.070   9.151
  166   2HG   GLU  22          1HG       GLU  22   1.921  -1.545   8.517
  167    H    ASP  23           H        ASP  23   3.583  -1.797   4.612
  168    HA   ASP  23           HA       ASP  23   5.988  -3.007   3.769
  169   1HB   ASP  23          2HB       ASP  23   3.597  -1.895   2.556
  170   2HB   ASP  23          1HB       ASP  23   4.979  -1.596   1.534
  171    H    VAL  24           H        VAL  24   5.209   0.453   3.994
  172    HA   VAL  24           HA       VAL  24   7.525   1.274   2.526
  173    HB   VAL  24           HB       VAL  24   7.254   3.443   3.740
  174   1HG1  VAL  24          2HG1      VAL  24   5.843   2.854   1.764
  175   2HG1  VAL  24          1HG1      VAL  24   4.631   2.191   2.853
  176   3HG1  VAL  24          3HG1      VAL  24   4.984   3.916   2.877
  177   1HG2  VAL  24          2HG2      VAL  24   5.097   2.007   5.242
  178   2HG2  VAL  24          1HG2      VAL  24   6.569   2.649   5.970
  179   3HG2  VAL  24          3HG2      VAL  24   5.364   3.740   5.313
  180    H    GLY  25           H        GLY  25   6.823   0.481   5.816
  181   1HA   GLY  25          2HA       GLY  25   9.316   1.091   7.037
  182   2HA   GLY  25          1HA       GLY  25   8.178  -0.125   7.639
  183    H    SER  26           H        SER  26   8.038  -1.934   5.696
  184    HA   SER  26           HA       SER  26  10.657  -3.219   5.707
  185   1HB   SER  26          2HB       SER  26   8.487  -4.406   6.406
  186   2HB   SER  26          1HB       SER  26   7.994  -4.352   4.705
  187    HG   SER  26           HG       SER  26   9.338  -5.901   4.341
  188    H    ASN  27           H        ASN  27  10.565  -0.996   4.083
  189    HA   ASN  27           HA       ASN  27   9.872  -1.332   1.400
  190   1HB   ASN  27          2HB       ASN  27  11.884   0.357   1.062
  191   2HB   ASN  27          1HB       ASN  27  10.472   0.840   1.962
  192   1HD2  ASN  27          2HD2      ASN  27  12.690   1.785   4.456
  193   2HD2  ASN  27          1HD2      ASN  27  11.459   2.254   3.389
  194    H    LYS  28           H        LYS  28  11.177  -1.718  -0.431
  195    HA   LYS  28           HA       LYS  28  12.490  -3.082  -1.754
  196   1HB   LYS  28          2HB       LYS  28  14.589  -2.986   0.464
  197   2HB   LYS  28          1HB       LYS  28  14.858  -3.040  -1.270
  198   1HG   LYS  28          2HG       LYS  28  13.854  -0.745  -1.460
  199   2HG   LYS  28          1HG       LYS  28  13.693  -0.703   0.286
  200   1HD   LYS  28          2HD       LYS  28  16.282  -1.268   0.283
  201   2HD   LYS  28          1HD       LYS  28  16.226  -0.654  -1.359
  202   1HE   LYS  28          2HE       LYS  28  15.377   1.505  -0.587
  203   2HE   LYS  28          1HE       LYS  28  15.173   0.893   1.050
  204   1HZ   LYS  28          2HZ       LYS  28  17.811   0.426   0.261
  205   2HZ   LYS  28          1HZ       LYS  28  17.434   2.044  -0.091
  206   3HZ   LYS  28          3HZ       LYS  28  17.233   1.448   1.487
  207    H    GLY  29           H        GLY  29  10.885  -4.171   0.413
  208   1HA   GLY  29          2HA       GLY  29  12.087  -6.851   0.812
  209   2HA   GLY  29          1HA       GLY  29  10.790  -6.178   1.795
  210    H    ALA  30           H        ALA  30  10.752  -5.691  -1.585
  211    HA   ALA  30           HA       ALA  30   9.293  -7.966  -2.468
  212   1HB   ALA  30          1HB       ALA  30   7.725  -5.454  -1.702
  213   2HB   ALA  30          3HB       ALA  30   7.094  -6.607  -2.867
  214   3HB   ALA  30          2HB       ALA  30   7.383  -7.104  -1.209
  215    H    ILE  31           H        ILE  31   9.318  -4.473  -2.883
  216    HA   ILE  31           HA       ILE  31   9.209  -4.271  -5.655
  217    HB   ILE  31           HB       ILE  31  10.872  -2.469  -3.957
  218   1HG1  ILE  31          2HG1      ILE  31   8.305  -1.318  -3.954
  219   2HG1  ILE  31          1HG1      ILE  31   7.955  -3.013  -3.719
  220   1HG2  ILE  31          2HG2      ILE  31   9.133  -1.987  -6.411
  221   2HG2  ILE  31          1HG2      ILE  31   9.934  -0.709  -5.513
  222   3HG2  ILE  31          3HG2      ILE  31  10.887  -1.922  -6.343
  223   1HD1  ILE  31          1HD1      ILE  31   9.724  -2.982  -1.835
  224   2HD1  ILE  31          3HD1      ILE  31   9.747  -1.236  -2.020
  225   3HD1  ILE  31          2HD1      ILE  31   8.270  -2.048  -1.526
  226    H    ILE  32           H        ILE  32  11.893  -4.991  -3.616
  227    HA   ILE  32           HA       ILE  32  14.109  -4.520  -5.216
  228    HB   ILE  32           HB       ILE  32  14.138  -5.158  -2.842
  229   1HG1  ILE  32          2HG1      ILE  32  15.795  -7.258  -4.280
  230   2HG1  ILE  32          1HG1      ILE  32  16.161  -5.552  -4.452
  231   1HG2  ILE  32          3HG2      ILE  32  12.391  -6.941  -2.920
  232   2HG2  ILE  32          2HG2      ILE  32  13.494  -7.992  -3.791
  233   3HG2  ILE  32          1HG2      ILE  32  13.846  -7.523  -2.138
  234   1HD1  ILE  32          1HD1      ILE  32  16.307  -5.362  -1.944
  235   2HD1  ILE  32          3HD1      ILE  32  16.075  -7.100  -1.831
  236   3HD1  ILE  32          2HD1      ILE  32  17.501  -6.455  -2.622
  237    H    GLY  33           H        GLY  33  11.754  -7.029  -5.620
  238   1HA   GLY  33          2HA       GLY  33  13.381  -8.260  -7.813
  239   2HA   GLY  33          1HA       GLY  33  12.291  -9.181  -6.778
  240    H    LEU  34           H        LEU  34  10.142  -7.557  -6.633
  241    HA   LEU  34           HA       LEU  34   8.078  -7.519  -7.718
  242   1HB   LEU  34          2HB       LEU  34   9.455  -5.233  -7.834
  243   2HB   LEU  34          1HB       LEU  34   9.438  -5.527  -9.556
  244    HG   LEU  34           HG       LEU  34   6.827  -5.905  -9.200
  245   1HD1  LEU  34          1HD1      LEU  34   7.188  -5.782  -6.606
  246   2HD1  LEU  34          3HD1      LEU  34   7.328  -4.049  -6.843
  247   3HD1  LEU  34          2HD1      LEU  34   5.846  -4.879  -7.281
  248   1HD2  LEU  34          1HD2      LEU  34   8.110  -3.148  -9.001
  249   2HD2  LEU  34          3HD2      LEU  34   7.751  -4.019 -10.484
  250   3HD2  LEU  34          2HD2      LEU  34   6.442  -3.451  -9.463
  251   1HN   SME  35           HN       MEO  35   9.167  -9.710  -8.669
  252    HA   SME  35           HA       MEO  35   8.914 -11.317 -10.303
  253   1HB   SME  35          1HB       MEO  35   7.536  -9.463 -12.241
  254   2HB   SME  35          2HB       MEO  35   6.729  -9.732 -10.711
  255   1HG   SME  35          1HG       MEO  35   6.230 -11.929 -11.183
  256   2HG   SME  35          2HG       MEO  35   7.734 -12.218 -12.034
  257   1HE   SME  35          1HE       MEO  35   4.017 -10.157 -13.756
  258   2HE   SME  35          2HE       MEO  35   5.208  -9.186 -12.895
  259   3HE   SME  35          3HE       MEO  35   4.352 -10.482 -12.058
  260    H    VAL  36           H        VAL  36   9.735 -11.998 -12.316
  261    HA   VAL  36           HA       VAL  36  12.221 -10.889 -13.028
  262    HB   VAL  36           HB       VAL  36  11.169 -13.272 -13.334
  263   1HG1  VAL  36          3HG1      VAL  36   9.350 -12.564 -14.891
  264   2HG1  VAL  36          2HG1      VAL  36  10.564 -12.208 -16.112
  265   3HG1  VAL  36          1HG1      VAL  36  10.349 -13.851 -15.540
  266   1HG2  VAL  36          2HG2      VAL  36  13.130 -11.990 -15.275
  267   2HG2  VAL  36          1HG2      VAL  36  13.495 -12.937 -13.843
  268   3HG2  VAL  36          3HG2      VAL  36  12.829 -13.721 -15.264
  269    H    GLY  37           H        GLY  37   9.080 -10.407 -14.264
  270   1HA   GLY  37          2HA       GLY  37   8.366  -8.373 -15.386
  271   2HA   GLY  37          1HA       GLY  37   9.992  -8.172 -16.025
  272    H    GLY  38           H        GLY  38   8.497 -11.274 -16.102
  273   1HA   GLY  38          2HA       GLY  38   7.913 -12.690 -17.836
  274   2HA   GLY  38          1HA       GLY  38   7.060 -11.296 -18.493
  275    H    VAL  39           H        VAL  39  10.474 -11.628 -17.958
  276    HA   VAL  39           HA       VAL  39  11.044 -11.103 -20.782
  277    HB   VAL  39           HB       VAL  39  12.062  -9.769 -18.847
  278   1HG1  VAL  39          3HG1      VAL  39  12.483 -11.986 -17.497
  279   2HG1  VAL  39          2HG1      VAL  39  13.988 -12.059 -18.397
  280   3HG1  VAL  39          1HG1      VAL  39  13.645 -10.677 -17.373
  281   1HG2  VAL  39          3HG2      VAL  39  13.092  -9.934 -21.193
  282   2HG2  VAL  39          2HG2      VAL  39  14.167  -9.432 -19.902
  283   3HG2  VAL  39          1HG2      VAL  39  14.243 -11.073 -20.512
  284    H    VAL  40           H        VAL  40  10.062 -13.598 -19.863
  285    HA   VAL  40           HA       VAL  40  11.987 -15.655 -19.706
  286    HB   VAL  40           HB       VAL  40   9.158 -15.789 -20.863
  287   1HG1  VAL  40          2HG1      VAL  40  11.026 -17.962 -19.805
  288   2HG1  VAL  40          1HG1      VAL  40   9.312 -18.212 -20.100
  289   3HG1  VAL  40          3HG1      VAL  40  10.382 -17.830 -21.434
  290   1HG2  VAL  40          1HG2      VAL  40  10.200 -16.146 -18.015
  291   2HG2  VAL  40          3HG2      VAL  40   9.121 -14.881 -18.581
  292   3HG2  VAL  40          2HG2      VAL  40   8.566 -16.541 -18.524
   
  No H/Q in entry =         292
  Start of MODEL    7
    1   1H    ASP   1          1H        ASP   1  -3.977 -12.484 -16.009
    2   2H    ASP   1          3H        ASP   1  -5.276 -11.630 -15.328
    3   3H    ASP   1          2H        ASP   1  -4.211 -10.847 -16.395
    4    HA   ASP   1           HA       ASP   1  -2.921 -10.244 -14.743
    5   1HB   ASP   1          2HB       ASP   1  -4.774 -10.001 -13.256
    6   2HB   ASP   1          1HB       ASP   1  -5.076 -11.727 -13.199
    7    H    ALA   2           H        ALA   2  -1.023 -10.866 -13.857
    8    HA   ALA   2           HA       ALA   2  -0.183 -13.633 -14.253
    9   1HB   ALA   2          2HB       ALA   2   1.197 -11.788 -15.137
   10   2HB   ALA   2          1HB       ALA   2   1.382 -11.128 -13.520
   11   3HB   ALA   2          3HB       ALA   2   2.101 -12.682 -13.926
   12    H    GLU   3           H        GLU   3  -1.814 -13.920 -12.323
   13    HA   GLU   3           HA       GLU   3  -2.209 -14.520 -10.119
   14   1HB   GLU   3          2HB       GLU   3  -0.355 -16.091 -10.966
   15   2HB   GLU   3          1HB       GLU   3   0.779 -15.082 -10.104
   16   1HG   GLU   3          2HG       GLU   3  -1.262 -15.672  -8.192
   17   2HG   GLU   3          1HG       GLU   3  -1.048 -17.163  -9.085
   18    H    PHE   4           H        PHE   4  -1.674 -11.800 -10.538
   19    HA   PHE   4           HA       PHE   4  -0.653 -10.957  -7.886
   20   1HB   PHE   4          2HB       PHE   4   0.334 -10.315 -10.522
   21   2HB   PHE   4          1HB       PHE   4  -0.168  -8.845  -9.709
   22    HD1  PHE   4           HD1      PHE   4   2.022 -11.827  -9.443
   23    HD2  PHE   4           HD2      PHE   4   1.063  -8.012  -7.799
   24    HE1  PHE   4           HE1      PHE   4   4.060 -11.899  -8.083
   25    HE2  PHE   4           HE2      PHE   4   3.104  -8.090  -6.440
   26    HZ   PHE   4           HZ       PHE   4   4.606 -10.031  -6.579
   27    H    ARG   5           H        ARG   5  -1.244  -8.279  -8.194
   28    HA   ARG   5           HA       ARG   5  -2.932  -6.772  -7.772
   29   1HB   ARG   5          2HB       ARG   5  -3.103  -7.105 -10.247
   30   2HB   ARG   5          1HB       ARG   5  -4.310  -8.348  -9.993
   31   1HG   ARG   5          2HG       ARG   5  -5.808  -6.722  -8.921
   32   2HG   ARG   5          1HG       ARG   5  -4.584  -5.468  -9.042
   33   1HD   ARG   5          2HD       ARG   5  -4.986  -5.119 -11.314
   34   2HD   ARG   5          1HD       ARG   5  -5.284  -6.822 -11.628
   35    HE   ARG   5           HE       ARG   5  -7.558  -6.462 -11.260
   36   1HH1  ARG   5          2HH1      ARG   5  -5.715  -3.841  -9.938
   37   2HH1  ARG   5          1HH1      ARG   5  -7.117  -2.898  -9.562
   38   1HH2  ARG   5          1HH2      ARG   5  -9.343  -5.282 -10.797
   39   2HH2  ARG   5          2HH2      ARG   5  -9.200  -3.725 -10.052
   40    H    HIS   6           H        HIS   6  -3.415  -7.428  -5.683
   41    HA   HIS   6           HA       HIS   6  -5.507  -9.378  -5.175
   42   1HB   HIS   6          2HB       HIS   6  -4.921  -8.967  -2.804
   43   2HB   HIS   6          1HB       HIS   6  -3.451  -9.188  -3.735
   44    HD1  HIS   6           HD1      HIS   6  -5.256  -6.625  -1.818
   45    HD2  HIS   6           HD2      HIS   6  -1.931  -6.778  -4.182
   46    HE1  HIS   6           HE1      HIS   6  -4.035  -4.519  -1.431
   47    H    ASP   7           H        ASP   7  -6.322  -7.207  -6.691
   48    HA   ASP   7           HA       ASP   7  -7.544  -5.064  -5.391
   49   1HB   ASP   7          2HB       ASP   7  -7.262  -5.450  -7.882
   50   2HB   ASP   7          1HB       ASP   7  -8.674  -6.490  -7.832
   51    H    SER   8           H        SER   8  -9.215  -4.829  -4.129
   52    HA   SER   8           HA       SER   8 -11.630  -6.328  -4.197
   53   1HB   SER   8          2HB       SER   8 -11.257  -7.249  -1.721
   54   2HB   SER   8          1HB       SER   8 -10.475  -8.143  -3.033
   55    HG   SER   8           HG       SER   8  -8.637  -7.555  -2.258
   56    H    GLY   9           H        GLY   9 -13.206  -5.291  -3.033
   57   1HA   GLY   9          2HA       GLY   9 -14.173  -3.685  -1.586
   58   2HA   GLY   9          1HA       GLY   9 -12.558  -3.239  -1.034
   59    H    TYR  10           H        TYR  10 -14.453  -1.259  -1.642
   60    HA   TYR  10           HA       TYR  10 -13.127   0.094  -3.866
   61   1HB   TYR  10          2HB       TYR  10 -15.268  -1.170  -4.612
   62   2HB   TYR  10          1HB       TYR  10 -16.155  -0.002  -3.652
   63    HD1  TYR  10           HD1      TYR  10 -14.013  -0.454  -6.628
   64    HD2  TYR  10           HD2      TYR  10 -16.312   2.344  -4.382
   65    HE1  TYR  10           HE1      TYR  10 -13.888   1.140  -8.481
   66    HE2  TYR  10           HE2      TYR  10 -16.184   3.934  -6.239
   67    HH   TYR  10           HH       TYR  10 -15.139   3.061  -9.342
   68    H    GLU  11           H        GLU  11 -15.394   0.146  -1.266
   69    HA   GLU  11           HA       GLU  11 -15.726   2.901  -0.876
   70   1HB   GLU  11          2HB       GLU  11 -15.679   0.664   1.176
   71   2HB   GLU  11          1HB       GLU  11 -16.501   2.202   1.389
   72   1HG   GLU  11          2HG       GLU  11 -17.189  -0.088  -0.500
   73   2HG   GLU  11          1HG       GLU  11 -18.208   0.630   0.730
   74    H    VAL  12           H        VAL  12 -14.401   4.433  -0.188
   75    HA   VAL  12           HA       VAL  12 -12.377   5.464   0.403
   76    HB   VAL  12           HB       VAL  12 -13.784   4.969   2.469
   77   1HG1  VAL  12          2HG1      VAL  12 -11.866   2.666   2.811
   78   2HG1  VAL  12          1HG1      VAL  12 -12.558   3.461   4.207
   79   3HG1  VAL  12          3HG1      VAL  12 -13.605   2.714   3.025
   80   1HG2  VAL  12          3HG2      VAL  12 -11.409   6.313   2.263
   81   2HG2  VAL  12          2HG2      VAL  12 -12.403   6.277   3.705
   82   3HG2  VAL  12          1HG2      VAL  12 -11.032   5.197   3.562
   83    H    HIS  13           H        HIS  13 -10.346   4.268   2.111
   84    HA   HIS  13           HA       HIS  13  -9.035   2.484   0.151
   85   1HB   HIS  13          2HB       HIS  13  -8.222   5.037   0.844
   86   2HB   HIS  13          1HB       HIS  13  -7.279   4.098   1.984
   87    HD1  HIS  13           HD1      HIS  13  -6.016   5.515  -0.472
   88    HD2  HIS  13           HD2      HIS  13  -6.986   1.550  -0.434
   89    HE1  HIS  13           HE1      HIS  13  -4.620   4.441  -2.197
   90    H    HIS  14           H        HIS  14 -10.655   1.485   2.072
   91    HA   HIS  14           HA       HIS  14  -9.254   0.617   4.448
   92   1HB   HIS  14          2HB       HIS  14 -11.317  -0.795   4.750
   93   2HB   HIS  14          1HB       HIS  14 -11.698   0.885   4.432
   94    HD1  HIS  14           HD1      HIS  14 -10.754  -0.562   1.323
   95    HD2  HIS  14           HD2      HIS  14 -14.190  -0.612   3.524
   96    HE1  HIS  14           HE1      HIS  14 -12.553  -1.225  -0.220
   97    H    GLN  15           H        GLN  15  -7.392  -0.105   2.909
   98    HA   GLN  15           HA       GLN  15  -7.186  -2.928   3.044
   99   1HB   GLN  15          2HB       GLN  15  -8.549  -2.837   0.953
  100   2HB   GLN  15          1HB       GLN  15  -7.473  -1.639   0.269
  101   1HG   GLN  15          2HG       GLN  15  -5.599  -3.428   0.513
  102   2HG   GLN  15          1HG       GLN  15  -6.897  -4.565   0.854
  103   1HE2  GLN  15          2HE2      GLN  15  -7.982  -4.719  -2.524
  104   2HE2  GLN  15          1HE2      GLN  15  -8.333  -5.135  -0.918
  105    H    LYS  16           H        LYS  16  -5.851  -0.674   0.679
  106    HA   LYS  16           HA       LYS  16  -3.178  -1.319   1.013
  107   1HB   LYS  16          2HB       LYS  16  -4.309   1.389   0.234
  108   2HB   LYS  16          1HB       LYS  16  -2.701   0.810  -0.137
  109   1HG   LYS  16          2HG       LYS  16  -5.297  -0.423  -1.169
  110   2HG   LYS  16          1HG       LYS  16  -4.173   0.548  -2.094
  111   1HD   LYS  16          2HD       LYS  16  -2.389  -1.276  -1.398
  112   2HD   LYS  16          1HD       LYS  16  -3.791  -2.263  -1.027
  113   1HE   LYS  16          2HE       LYS  16  -3.182  -2.751  -3.317
  114   2HE   LYS  16          1HE       LYS  16  -4.634  -1.767  -3.399
  115   1HZ   LYS  16          3HZ       LYS  16  -2.414  -0.069  -3.328
  116   2HZ   LYS  16          2HZ       LYS  16  -2.140  -1.255  -4.512
  117   3HZ   LYS  16          1HZ       LYS  16  -3.539  -0.296  -4.578
  118    H    LEU  17           H        LEU  17  -5.098   0.747   3.002
  119    HA   LEU  17           HA       LEU  17  -3.300   2.447   4.228
  120   1HB   LEU  17          2HB       LEU  17  -5.783   2.137   4.707
  121   2HB   LEU  17          1HB       LEU  17  -5.370   0.781   5.728
  122    HG   LEU  17           HG       LEU  17  -3.808   3.262   6.343
  123   1HD1  LEU  17          3HD1      LEU  17  -6.816   3.210   6.830
  124   2HD1  LEU  17          2HD1      LEU  17  -5.697   4.397   7.484
  125   3HD1  LEU  17          1HD1      LEU  17  -5.969   4.311   5.754
  126   1HD2  LEU  17          3HD2      LEU  17  -3.809   1.185   7.771
  127   2HD2  LEU  17          2HD2      LEU  17  -4.332   2.606   8.653
  128   3HD2  LEU  17          1HD2      LEU  17  -5.516   1.436   8.094
  129    H    VAL  18           H        VAL  18  -3.442  -1.050   4.716
  130    HA   VAL  18           HA       VAL  18  -1.800  -1.101   7.021
  131    HB   VAL  18           HB       VAL  18  -1.596  -3.541   6.452
  132   1HG1  VAL  18          1HG1      VAL  18  -3.684  -2.556   7.488
  133   2HG1  VAL  18          3HG1      VAL  18  -4.386  -2.481   5.878
  134   3HG1  VAL  18          2HG1      VAL  18  -3.971  -4.037   6.582
  135   1HG2  VAL  18          2HG2      VAL  18  -2.609  -2.593   3.766
  136   2HG2  VAL  18          1HG2      VAL  18  -1.384  -3.790   4.137
  137   3HG2  VAL  18          3HG2      VAL  18  -3.082  -4.182   4.328
  138    H    PHE  19           H        PHE  19  -1.003  -1.865   3.643
  139    HA   PHE  19           HA       PHE  19   1.778  -2.072   3.892
  140   1HB   PHE  19          2HB       PHE  19   0.211  -1.107   1.458
  141   2HB   PHE  19          1HB       PHE  19   1.787  -1.876   1.415
  142    HD1  PHE  19           HD2      PHE  19   1.731  -4.204   2.987
  143    HD2  PHE  19           HD1      PHE  19  -1.515  -2.520   0.801
  144    HE1  PHE  19           HE2      PHE  19   0.650  -6.402   2.893
  145    HE2  PHE  19           HE1      PHE  19  -2.596  -4.720   0.712
  146    HZ   PHE  19           HZ       PHE  19  -1.517  -6.666   1.759
  147    H    PHE  20           H        PHE  20  -0.251   0.664   3.282
  148    HA   PHE  20           HA       PHE  20   1.333   2.693   2.471
  149   1HB   PHE  20          2HB       PHE  20  -1.136   2.780   3.160
  150   2HB   PHE  20          1HB       PHE  20  -0.594   2.967   4.820
  151    HD1  PHE  20           HD2      PHE  20  -0.562   4.541   1.473
  152    HD2  PHE  20           HD1      PHE  20   0.274   5.048   5.615
  153    HE1  PHE  20           HE2      PHE  20  -0.280   6.960   1.120
  154    HE2  PHE  20           HE1      PHE  20   0.556   7.466   5.266
  155    HZ   PHE  20           HZ       PHE  20   0.279   8.424   3.016
  156    H    ALA  21           H        ALA  21   1.477   1.247   5.615
  157    HA   ALA  21           HA       ALA  21   3.777   2.967   6.319
  158   1HB   ALA  21          2HB       ALA  21   1.678   1.730   8.163
  159   2HB   ALA  21          1HB       ALA  21   3.076   2.643   8.718
  160   3HB   ALA  21          3HB       ALA  21   1.821   3.440   7.782
  161    H    GLU  22           H        GLU  22   2.311  -0.227   6.851
  162    HA   GLU  22           HA       GLU  22   4.560  -1.450   7.993
  163   1HB   GLU  22          2HB       GLU  22   2.370  -2.588   6.305
  164   2HB   GLU  22          1HB       GLU  22   3.468  -3.581   7.233
  165   1HG   GLU  22          2HG       GLU  22   2.580  -2.896   9.231
  166   2HG   GLU  22          1HG       GLU  22   1.986  -1.360   8.646
  167    H    ASP  23           H        ASP  23   3.581  -1.343   4.584
  168    HA   ASP  23           HA       ASP  23   5.771  -2.898   3.679
  169   1HB   ASP  23          2HB       ASP  23   3.553  -1.815   2.477
  170   2HB   ASP  23          1HB       ASP  23   4.823  -0.791   1.834
  171    H    VAL  24           H        VAL  24   5.516   0.600   4.154
  172    HA   VAL  24           HA       VAL  24   7.950   1.274   2.880
  173    HB   VAL  24           HB       VAL  24   7.786   3.317   3.880
  174   1HG1  VAL  24          1HG1      VAL  24   5.523   2.808   3.020
  175   2HG1  VAL  24          3HG1      VAL  24   5.028   2.327   4.631
  176   3HG1  VAL  24          2HG1      VAL  24   5.478   3.994   4.313
  177   1HG2  VAL  24          1HG2      VAL  24   7.031   2.185   6.571
  178   2HG2  VAL  24          3HG2      VAL  24   8.523   2.960   6.087
  179   3HG2  VAL  24          2HG2      VAL  24   7.047   3.891   6.193
  180    H    GLY  25           H        GLY  25   7.235   0.300   6.143
  181   1HA   GLY  25          2HA       GLY  25   9.810   0.200   7.267
  182   2HA   GLY  25          1HA       GLY  25   8.467  -0.822   7.784
  183    H    SER  26           H        SER  26   7.984  -2.405   5.640
  184    HA   SER  26           HA       SER  26   9.859  -4.468   5.790
  185   1HB   SER  26          2HB       SER  26   8.016  -3.927   3.398
  186   2HB   SER  26          1HB       SER  26   8.636  -5.498   3.928
  187    HG   SER  26           HG       SER  26   7.077  -5.538   5.303
  188    H    ASN  27           H        ASN  27   9.441  -2.111   3.229
  189    HA   ASN  27           HA       ASN  27  11.576  -2.832   1.554
  190   1HB   ASN  27          2HB       ASN  27  10.358  -0.129   1.922
  191   2HB   ASN  27          1HB       ASN  27  11.150  -0.684   0.464
  192   1HD2  ASN  27          2HD2      ASN  27   7.452  -1.016   0.145
  193   2HD2  ASN  27          1HD2      ASN  27   8.435   0.270   0.643
  194    H    LYS  28           H        LYS  28  13.422  -1.435   1.054
  195    HA   LYS  28           HA       LYS  28  14.711  -0.244   3.436
  196   1HB   LYS  28          2HB       LYS  28  16.882  -1.249   2.512
  197   2HB   LYS  28          1HB       LYS  28  15.725  -2.430   3.095
  198   1HG   LYS  28          2HG       LYS  28  14.975  -2.944   0.830
  199   2HG   LYS  28          1HG       LYS  28  15.917  -1.626   0.156
  200   1HD   LYS  28          2HD       LYS  28  18.014  -2.745   0.906
  201   2HD   LYS  28          1HD       LYS  28  17.068  -4.065   1.575
  202   1HE   LYS  28          2HE       LYS  28  16.146  -4.536  -0.713
  203   2HE   LYS  28          1HE       LYS  28  17.149  -3.245  -1.363
  204   1HZ   LYS  28          1HZ       LYS  28  18.768  -4.934   0.163
  205   2HZ   LYS  28          3HZ       LYS  28  17.839  -5.898  -0.881
  206   3HZ   LYS  28          2HZ       LYS  28  18.807  -4.654  -1.511
  207    H    GLY  29           H        GLY  29  13.254   1.210   1.678
  208   1HA   GLY  29          2HA       GLY  29  15.088   3.210   0.827
  209   2HA   GLY  29          1HA       GLY  29  14.496   2.307  -0.570
  210    H    ALA  30           H        ALA  30  11.898   1.803   0.324
  211    HA   ALA  30           HA       ALA  30  10.428   3.965  -0.589
  212   1HB   ALA  30          2HB       ALA  30   9.501   1.701  -0.257
  213   2HB   ALA  30          1HB       ALA  30   9.568   1.920   1.485
  214   3HB   ALA  30          3HB       ALA  30   8.472   2.895   0.520
  215    H    ILE  31           H        ILE  31  11.562   3.388   2.636
  216    HA   ILE  31           HA       ILE  31  10.072   5.253   4.110
  217    HB   ILE  31           HB       ILE  31  12.948   4.602   4.644
  218   1HG1  ILE  31          2HG1      ILE  31  11.654   2.663   6.076
  219   2HG1  ILE  31          1HG1      ILE  31  10.543   2.795   4.736
  220   1HG2  ILE  31          3HG2      ILE  31  11.873   6.255   6.145
  221   2HG2  ILE  31          2HG2      ILE  31  10.591   5.107   6.500
  222   3HG2  ILE  31          1HG2      ILE  31  12.238   4.776   7.015
  223   1HD1  ILE  31          1HD1      ILE  31  13.290   2.685   3.722
  224   2HD1  ILE  31          3HD1      ILE  31  12.991   1.349   4.816
  225   3HD1  ILE  31          2HD1      ILE  31  11.961   1.584   3.416
  226    H    ILE  32           H        ILE  32  13.449   5.708   3.107
  227    HA   ILE  32           HA       ILE  32  13.487   8.501   3.529
  228    HB   ILE  32           HB       ILE  32  15.544   7.195   3.434
  229   1HG1  ILE  32          2HG1      ILE  32  15.757   8.977   0.984
  230   2HG1  ILE  32          1HG1      ILE  32  15.432   9.681   2.554
  231   1HG2  ILE  32          3HG2      ILE  32  14.906   6.652   0.499
  232   2HG2  ILE  32          2HG2      ILE  32  16.424   6.266   1.282
  233   3HG2  ILE  32          1HG2      ILE  32  14.956   5.477   1.806
  234   1HD1  ILE  32          1HD1      ILE  32  17.480   8.538   3.462
  235   2HD1  ILE  32          3HD1      ILE  32  17.846   7.975   1.836
  236   3HD1  ILE  32          2HD1      ILE  32  17.837   9.694   2.191
  237    H    GLY  33           H        GLY  33  12.735   6.624   0.647
  238   1HA   GLY  33          2HA       GLY  33  12.535   8.886  -1.146
  239   2HA   GLY  33          1HA       GLY  33  12.007   7.241  -1.470
  240    H    LEU  34           H        LEU  34  10.691   8.487   1.409
  241    HA   LEU  34           HA       LEU  34   8.400   9.787   0.233
  242   1HB   LEU  34          2HB       LEU  34   8.152   7.097   0.196
  243   2HB   LEU  34          1HB       LEU  34   7.781   7.292   1.888
  244    HG   LEU  34           HG       LEU  34   5.717   7.240   0.581
  245   1HD1  LEU  34          2HD1      LEU  34   5.867   8.831   2.560
  246   2HD1  LEU  34          1HD1      LEU  34   6.122  10.139   1.414
  247   3HD1  LEU  34          3HD1      LEU  34   4.623   9.226   1.390
  248   1HD2  LEU  34          2HD2      LEU  34   6.867   8.150  -1.554
  249   2HD2  LEU  34          1HD2      LEU  34   5.215   8.654  -1.256
  250   3HD2  LEU  34          3HD2      LEU  34   6.540   9.752  -0.913
  251   1HN   SME  35           HN       MEO  35   8.792  11.474   1.460
  252    HA   SME  35           HA       MEO  35   9.623  11.558   4.144
  253   1HB   SME  35          1HB       MEO  35   9.717  13.456   2.509
  254   2HB   SME  35          2HB       MEO  35   9.040  13.929   4.054
  255   1HG   SME  35          1HG       MEO  35   6.913  14.262   3.176
  256   2HG   SME  35          2HG       MEO  35   7.073  12.979   1.987
  257   1HE   SME  35          1HE       MEO  35   6.380  15.983  -0.255
  258   2HE   SME  35          2HE       MEO  35   5.646  15.410   1.241
  259   3HE   SME  35          3HE       MEO  35   6.096  14.260  -0.019
  260    H    VAL  36           H        VAL  36   8.361  12.683   5.878
  261    HA   VAL  36           HA       VAL  36   6.321  11.053   6.878
  262    HB   VAL  36           HB       VAL  36   7.808  12.626   8.157
  263   1HG1  VAL  36          1HG1      VAL  36   7.453  14.627   6.634
  264   2HG1  VAL  36          3HG1      VAL  36   5.890  14.859   7.406
  265   3HG1  VAL  36          2HG1      VAL  36   7.361  14.971   8.346
  266   1HG2  VAL  36          1HG2      VAL  36   5.761  11.621   9.213
  267   2HG2  VAL  36          3HG2      VAL  36   6.149  13.190   9.894
  268   3HG2  VAL  36          2HG2      VAL  36   4.838  13.038   8.736
  269    H    GLY  37           H        GLY  37   6.173  14.060   5.210
  270   1HA   GLY  37          2HA       GLY  37   3.780  13.710   3.780
  271   2HA   GLY  37          1HA       GLY  37   3.332  14.522   5.287
  272    H    GLY  38           H        GLY  38   6.136  15.695   5.257
  273   1HA   GLY  38          2HA       GLY  38   6.323  17.455   3.018
  274   2HA   GLY  38          1HA       GLY  38   5.638  18.282   4.424
  275    H    VAL  39           H        VAL  39   7.917  15.698   4.502
  276    HA   VAL  39           HA       VAL  39   9.916  15.439   5.654
  277    HB   VAL  39           HB       VAL  39  10.400  15.991   3.277
  278   1HG1  VAL  39          2HG1      VAL  39  10.687  18.865   4.242
  279   2HG1  VAL  39          1HG1      VAL  39  11.442  18.282   2.774
  280   3HG1  VAL  39          3HG1      VAL  39   9.701  18.246   2.930
  281   1HG2  VAL  39          2HG2      VAL  39  12.218  15.495   5.082
  282   2HG2  VAL  39          1HG2      VAL  39  12.731  16.096   3.518
  283   3HG2  VAL  39          3HG2      VAL  39  12.661  17.183   4.892
  284    H    VAL  40           H        VAL  40   8.308  16.807   7.182
  285    HA   VAL  40           HA       VAL  40   8.951  19.298   8.209
  286    HB   VAL  40           HB       VAL  40   7.052  17.667   8.865
  287   1HG1  VAL  40          1HG1      VAL  40   8.771  15.866   9.681
  288   2HG1  VAL  40          3HG1      VAL  40   8.866  16.823  11.146
  289   3HG1  VAL  40          2HG1      VAL  40   7.330  16.134  10.648
  290   1HG2  VAL  40          2HG2      VAL  40   7.386  19.922   9.901
  291   2HG2  VAL  40          1HG2      VAL  40   6.701  18.763  11.025
  292   3HG2  VAL  40          3HG2      VAL  40   8.400  19.190  11.134
   
  No H/Q in entry =         292
  Start of MODEL    8
    1   1H    ASP   1          3H        ASP   1 -13.587  -1.157  11.422
    2   2H    ASP   1          2H        ASP   1 -12.229  -0.614  10.559
    3   3H    ASP   1          1H        ASP   1 -13.310  -1.710   9.842
    4    HA   ASP   1           HA       ASP   1 -12.173  -3.405  10.595
    5   1HB   ASP   1          2HB       ASP   1 -10.213  -1.859  10.386
    6   2HB   ASP   1          1HB       ASP   1 -10.462  -1.316  12.035
    7    H    ALA   2           H        ALA   2 -11.657  -4.712  12.450
    8    HA   ALA   2           HA       ALA   2 -12.386  -5.812  14.360
    9   1HB   ALA   2          3HB       ALA   2 -11.930  -3.000  15.464
   10   2HB   ALA   2          2HB       ALA   2 -12.040  -4.454  16.445
   11   3HB   ALA   2          1HB       ALA   2 -10.720  -4.264  15.305
   12    H    GLU   3           H        GLU   3 -14.487  -6.131  13.471
   13    HA   GLU   3           HA       GLU   3 -16.798  -6.122  13.474
   14   1HB   GLU   3          2HB       GLU   3 -16.108  -6.765  15.874
   15   2HB   GLU   3          1HB       GLU   3 -16.432  -5.111  16.326
   16   1HG   GLU   3          2HG       GLU   3 -18.765  -6.002  14.898
   17   2HG   GLU   3          1HG       GLU   3 -18.297  -7.340  15.926
   18    H    PHE   4           H        PHE   4 -15.440  -3.724  12.668
   19    HA   PHE   4           HA       PHE   4 -17.707  -1.907  12.557
   20   1HB   PHE   4          2HB       PHE   4 -15.708  -1.516  14.545
   21   2HB   PHE   4          1HB       PHE   4 -15.474  -0.267  13.348
   22    HD1  PHE   4           HD2      PHE   4 -17.280   1.382  12.887
   23    HD2  PHE   4           HD1      PHE   4 -17.741  -1.604  15.899
   24    HE1  PHE   4           HE2      PHE   4 -19.188   2.606  13.813
   25    HE2  PHE   4           HE1      PHE   4 -19.649  -0.374  16.820
   26    HZ   PHE   4           HZ       PHE   4 -20.378   1.733  15.781
   27    H    ARG   5           H        ARG   5 -16.608   0.271  11.570
   28    HA   ARG   5           HA       ARG   5 -14.657  -0.273   9.505
   29   1HB   ARG   5          2HB       ARG   5 -17.094  -0.952   8.695
   30   2HB   ARG   5          1HB       ARG   5 -17.393   0.773   8.647
   31   1HG   ARG   5          2HG       ARG   5 -15.000   0.679   7.318
   32   2HG   ARG   5          1HG       ARG   5 -15.589  -0.930   6.962
   33   1HD   ARG   5          2HD       ARG   5 -16.300   0.651   5.176
   34   2HD   ARG   5          1HD       ARG   5 -17.707   0.062   6.048
   35    HE   ARG   5           HE       ARG   5 -18.087   2.233   6.829
   36   1HH1  ARG   5          2HH1      ARG   5 -14.838   1.954   5.658
   37   2HH1  ARG   5          1HH1      ARG   5 -14.513   3.646   5.817
   38   1HH2  ARG   5          1HH2      ARG   5 -17.702   4.372   7.040
   39   2HH2  ARG   5          2HH2      ARG   5 -16.161   5.038   6.614
   40    H    HIS   6           H        HIS   6 -14.714   1.292  11.780
   41    HA   HIS   6           HA       HIS   6 -15.180   4.067  11.019
   42   1HB   HIS   6          2HB       HIS   6 -15.558   2.955  13.353
   43   2HB   HIS   6          1HB       HIS   6 -13.826   3.176  13.525
   44    HD1  HIS   6           HD1      HIS   6 -13.140   5.825  12.930
   45    HD2  HIS   6           HD2      HIS   6 -16.989   5.165  14.120
   46    HE1  HIS   6           HE1      HIS   6 -14.027   8.009  13.649
   47    H    ASP   7           H        ASP   7 -13.462   3.101   9.258
   48    HA   ASP   7           HA       ASP   7 -10.698   3.311   9.969
   49   1HB   ASP   7          2HB       ASP   7 -11.855   2.080   7.950
   50   2HB   ASP   7          1HB       ASP   7 -11.764   3.626   7.130
   51    H    SER   8           H        SER   8 -10.499   5.257  11.009
   52    HA   SER   8           HA       SER   8 -10.007   7.501  11.270
   53   1HB   SER   8          2HB       SER   8  -8.653   6.841   9.041
   54   2HB   SER   8          1HB       SER   8  -9.837   7.899   8.256
   55    HG   SER   8           HG       SER   8  -7.760   8.564   9.785
   56    H    GLY   9           H        GLY   9 -10.620   9.786  10.176
   57   1HA   GLY   9          2HA       GLY   9 -13.488  10.042  10.540
   58   2HA   GLY   9          1HA       GLY   9 -12.377  11.343  10.100
   59    H    TYR  10           H        TYR  10 -11.301   9.880   7.828
   60    HA   TYR  10           HA       TYR  10 -13.434   9.403   5.953
   61   1HB   TYR  10          2HB       TYR  10 -13.206  11.902   5.966
   62   2HB   TYR  10          1HB       TYR  10 -11.480  11.724   5.663
   63    HD1  TYR  10           HD2      TYR  10 -14.851  11.335   4.173
   64    HD2  TYR  10           HD1      TYR  10 -10.662  11.038   3.445
   65    HE1  TYR  10           HE2      TYR  10 -15.275  11.175   1.766
   66    HE2  TYR  10           HE1      TYR  10 -11.092  10.879   1.042
   67    HH   TYR  10           HH       TYR  10 -13.781  11.775  -0.411
   68    H    GLU  11           H        GLU  11 -12.731   7.762   4.775
   69    HA   GLU  11           HA       GLU  11 -10.120   7.633   3.648
   70   1HB   GLU  11          2HB       GLU  11 -10.115   6.908   6.315
   71   2HB   GLU  11          1HB       GLU  11 -10.442   5.354   5.616
   72   1HG   GLU  11          2HG       GLU  11  -8.192   7.102   4.537
   73   2HG   GLU  11          1HG       GLU  11  -7.959   6.163   5.996
   74    H    VAL  12           H        VAL  12 -11.422   7.366   1.861
   75    HA   VAL  12           HA       VAL  12 -13.288   5.223   1.554
   76    HB   VAL  12           HB       VAL  12 -13.582   7.123   0.193
   77   1HG1  VAL  12          1HG1      VAL  12 -10.679   6.784  -0.680
   78   2HG1  VAL  12          3HG1      VAL  12 -11.795   7.822  -1.547
   79   3HG1  VAL  12          2HG1      VAL  12 -11.401   8.170   0.123
   80   1HG2  VAL  12          3HG2      VAL  12 -13.995   4.912  -0.968
   81   2HG2  VAL  12          2HG2      VAL  12 -13.757   6.277  -2.041
   82   3HG2  VAL  12          1HG2      VAL  12 -12.457   5.126  -1.789
   83    H    HIS  13           H        HIS  13 -13.110   3.433   0.304
   84    HA   HIS  13           HA       HIS  13 -12.196   1.332  -0.097
   85   1HB   HIS  13          2HB       HIS  13 -11.937   2.715  -2.143
   86   2HB   HIS  13          1HB       HIS  13 -10.314   3.161  -1.636
   87    HD1  HIS  13           HD1      HIS  13  -9.402   1.898  -3.769
   88    HD2  HIS  13           HD2      HIS  13 -11.317  -0.607  -1.179
   89    HE1  HIS  13           HE1      HIS  13  -8.824  -0.396  -4.465
   90    H    HIS  14           H        HIS  14 -11.370   2.416   2.279
   91    HA   HIS  14           HA       HIS  14  -8.606   2.337   2.848
   92   1HB   HIS  14          2HB       HIS  14  -9.321   2.027   5.186
   93   2HB   HIS  14          1HB       HIS  14 -10.287   3.258   4.408
   94    HD1  HIS  14           HD1      HIS  14 -10.655   0.262   6.293
   95    HD2  HIS  14           HD2      HIS  14 -12.932   2.143   3.475
   96    HE1  HIS  14           HE1      HIS  14 -12.925  -0.684   6.491
   97    H    GLN  15           H        GLN  15  -7.285   0.774   2.496
   98    HA   GLN  15           HA       GLN  15  -7.494  -1.819   3.674
   99   1HB   GLN  15          2HB       GLN  15  -8.211  -1.426   0.783
  100   2HB   GLN  15          1HB       GLN  15  -7.055  -2.708   1.057
  101   1HG   GLN  15          2HG       GLN  15  -8.586  -4.101   1.974
  102   2HG   GLN  15          1HG       GLN  15  -9.325  -2.851   2.955
  103   1HE2  GLN  15          2HE2      GLN  15 -11.638  -1.872   0.354
  104   2HE2  GLN  15          1HE2      GLN  15 -10.697  -1.202   1.597
  105    H    LYS  16           H        LYS  16  -6.061  -0.170   0.932
  106    HA   LYS  16           HA       LYS  16  -3.476  -1.213   1.018
  107   1HB   LYS  16          2HB       LYS  16  -4.564   1.466   0.085
  108   2HB   LYS  16          1HB       LYS  16  -2.878   1.046  -0.111
  109   1HG   LYS  16          2HG       LYS  16  -3.888   0.412  -2.164
  110   2HG   LYS  16          1HG       LYS  16  -3.643  -1.093  -1.306
  111   1HD   LYS  16          2HD       LYS  16  -5.955  -1.322  -0.777
  112   2HD   LYS  16          1HD       LYS  16  -6.295   0.378  -1.054
  113   1HE   LYS  16          2HE       LYS  16  -5.371  -1.457  -3.297
  114   2HE   LYS  16          1HE       LYS  16  -7.066  -1.275  -2.877
  115   1HZ   LYS  16          3HZ       LYS  16  -5.935   1.273  -3.052
  116   2HZ   LYS  16          2HZ       LYS  16  -5.481   0.403  -4.437
  117   3HZ   LYS  16          1HZ       LYS  16  -7.123   0.573  -4.041
  118    H    LEU  17           H        LEU  17  -4.932   1.045   3.112
  119    HA   LEU  17           HA       LEU  17  -2.876   2.609   4.122
  120   1HB   LEU  17          2HB       LEU  17  -4.163   2.688   6.229
  121   2HB   LEU  17          1HB       LEU  17  -5.205   2.805   4.835
  122    HG   LEU  17           HG       LEU  17  -5.149   0.027   5.274
  123   1HD1  LEU  17          2HD1      LEU  17  -3.947   0.404   7.452
  124   2HD1  LEU  17          1HD1      LEU  17  -5.288   1.402   7.992
  125   3HD1  LEU  17          3HD1      LEU  17  -5.532  -0.308   7.678
  126   1HD2  LEU  17          1HD2      LEU  17  -7.129   1.443   4.773
  127   2HD2  LEU  17          3HD2      LEU  17  -7.442   0.309   6.076
  128   3HD2  LEU  17          2HD2      LEU  17  -7.136   2.002   6.438
  129    H    VAL  18           H        VAL  18  -3.408  -0.823   4.759
  130    HA   VAL  18           HA       VAL  18  -1.691  -1.100   6.974
  131    HB   VAL  18           HB       VAL  18  -1.776  -3.542   6.343
  132   1HG1  VAL  18          2HG1      VAL  18  -3.698  -2.362   7.481
  133   2HG1  VAL  18          1HG1      VAL  18  -4.448  -2.171   5.902
  134   3HG1  VAL  18          3HG1      VAL  18  -4.176  -3.779   6.554
  135   1HG2  VAL  18          2HG2      VAL  18  -2.756  -2.432   3.711
  136   2HG2  VAL  18          1HG2      VAL  18  -1.671  -3.772   4.030
  137   3HG2  VAL  18          3HG2      VAL  18  -3.394  -3.964   4.271
  138    H    PHE  19           H        PHE  19  -1.064  -1.820   3.546
  139    HA   PHE  19           HA       PHE  19   1.694  -2.314   3.810
  140   1HB   PHE  19          2HB       PHE  19   0.296  -1.180   1.346
  141   2HB   PHE  19          1HB       PHE  19   1.749  -2.166   1.357
  142    HD1  PHE  19           HD2      PHE  19   1.391  -4.493   2.774
  143    HD2  PHE  19           HD1      PHE  19  -1.677  -2.293   0.798
  144    HE1  PHE  19           HE2      PHE  19   0.011  -6.515   2.659
  145    HE2  PHE  19           HE1      PHE  19  -3.055  -4.317   0.685
  146    HZ   PHE  19           HZ       PHE  19  -2.215  -6.434   1.615
  147    H    PHE  20           H        PHE  20  -0.068   0.608   3.046
  148    HA   PHE  20           HA       PHE  20   1.972   2.358   2.416
  149   1HB   PHE  20          2HB       PHE  20  -0.780   2.598   3.524
  150   2HB   PHE  20          1HB       PHE  20   0.218   4.011   3.804
  151    HD1  PHE  20           HD1      PHE  20   1.750   4.609   1.589
  152    HD2  PHE  20           HD2      PHE  20  -2.052   2.678   1.555
  153    HE1  PHE  20           HE1      PHE  20   1.396   5.336  -0.723
  154    HE2  PHE  20           HE2      PHE  20  -2.398   3.407  -0.758
  155    HZ   PHE  20           HZ       PHE  20  -0.677   4.738  -1.904
  156    H    ALA  21           H        ALA  21   1.630   0.899   5.469
  157    HA   ALA  21           HA       ALA  21   3.554   2.822   6.581
  158   1HB   ALA  21          3HB       ALA  21   1.283   1.378   8.057
  159   2HB   ALA  21          2HB       ALA  21   2.454   2.431   8.838
  160   3HB   ALA  21          1HB       ALA  21   1.304   3.095   7.689
  161    H    GLU  22           H        GLU  22   2.379  -0.500   6.671
  162    HA   GLU  22           HA       GLU  22   4.655  -1.409   8.155
  163   1HB   GLU  22          2HB       GLU  22   2.567  -2.825   6.558
  164   2HB   GLU  22          1HB       GLU  22   3.757  -3.666   7.521
  165   1HG   GLU  22          2HG       GLU  22   2.878  -2.714   9.506
  166   2HG   GLU  22          1HG       GLU  22   1.899  -1.543   8.654
  167    H    ASP  23           H        ASP  23   3.569  -1.746   4.804
  168    HA   ASP  23           HA       ASP  23   5.934  -3.036   3.930
  169   1HB   ASP  23          2HB       ASP  23   3.512  -2.459   2.752
  170   2HB   ASP  23          1HB       ASP  23   4.590  -1.361   1.913
  171    H    VAL  24           H        VAL  24   5.127   0.438   3.975
  172    HA   VAL  24           HA       VAL  24   7.382   1.267   2.482
  173    HB   VAL  24           HB       VAL  24   7.172   3.421   3.731
  174   1HG1  VAL  24          1HG1      VAL  24   5.655   2.818   1.829
  175   2HG1  VAL  24          3HG1      VAL  24   4.507   2.161   2.987
  176   3HG1  VAL  24          2HG1      VAL  24   4.865   3.886   2.987
  177   1HG2  VAL  24          1HG2      VAL  24   5.133   1.927   5.347
  178   2HG2  VAL  24          3HG2      VAL  24   6.624   2.610   5.986
  179   3HG2  VAL  24          2HG2      VAL  24   5.349   3.668   5.409
  180    H    GLY  25           H        GLY  25   6.903   0.402   5.762
  181   1HA   GLY  25          2HA       GLY  25   9.477   1.036   6.835
  182   2HA   GLY  25          1HA       GLY  25   8.345  -0.123   7.540
  183    H    SER  26           H        SER  26   8.066  -1.998   5.669
  184    HA   SER  26           HA       SER  26  10.198  -3.747   5.943
  185   1HB   SER  26          2HB       SER  26   8.112  -3.700   3.699
  186   2HB   SER  26          1HB       SER  26   9.038  -5.115   4.205
  187    HG   SER  26           HG       SER  26   7.681  -5.325   5.769
  188    H    ASN  27           H        ASN  27   9.388  -1.943   3.018
  189    HA   ASN  27           HA       ASN  27  11.897  -2.593   1.727
  190   1HB   ASN  27          2HB       ASN  27  10.901  -1.147  -0.136
  191   2HB   ASN  27          1HB       ASN  27   9.928  -2.516   0.345
  192   1HD2  ASN  27          2HD2      ASN  27   7.290  -0.353   0.740
  193   2HD2  ASN  27          1HD2      ASN  27   7.861  -1.830   0.135
  194    H    LYS  28           H        LYS  28  12.776  -0.467   0.484
  195    HA   LYS  28           HA       LYS  28  14.191   1.364   0.704
  196   1HB   LYS  28          2HB       LYS  28  11.977   2.328   2.587
  197   2HB   LYS  28          1HB       LYS  28  13.140   3.351   1.762
  198   1HG   LYS  28          2HG       LYS  28  12.281   2.752  -0.400
  199   2HG   LYS  28          1HG       LYS  28  11.269   1.490   0.266
  200   1HD   LYS  28          2HD       LYS  28  10.083   3.334   1.641
  201   2HD   LYS  28          1HD       LYS  28  10.923   4.494   0.627
  202   1HE   LYS  28          2HE       LYS  28   9.086   2.288  -0.415
  203   2HE   LYS  28          1HE       LYS  28   8.630   3.973  -0.230
  204   1HZ   LYS  28          3HZ       LYS  28  11.019   3.877  -1.669
  205   2HZ   LYS  28          2HZ       LYS  28   9.946   2.763  -2.366
  206   3HZ   LYS  28          1HZ       LYS  28   9.488   4.389  -2.192
  207    H    GLY  29           H        GLY  29  14.517  -0.797   2.414
  208   1HA   GLY  29          2HA       GLY  29  16.652  -0.010   4.052
  209   2HA   GLY  29          1HA       GLY  29  15.221  -0.122   5.088
  210    H    ALA  30           H        ALA  30  15.643  -2.088   2.283
  211    HA   ALA  30           HA       ALA  30  16.794  -4.388   3.543
  212   1HB   ALA  30          3HB       ALA  30  14.459  -4.470   4.525
  213   2HB   ALA  30          2HB       ALA  30  13.809  -4.510   2.893
  214   3HB   ALA  30          1HB       ALA  30  14.780  -5.848   3.486
  215    H    ILE  31           H        ILE  31  15.342  -2.774   0.929
  216    HA   ILE  31           HA       ILE  31  15.075  -4.480  -1.173
  217    HB   ILE  31           HB       ILE  31  16.549  -1.884  -1.293
  218   1HG1  ILE  31          2HG1      ILE  31  14.478  -1.462  -0.098
  219   2HG1  ILE  31          1HG1      ILE  31  14.277  -0.849  -1.719
  220   1HG2  ILE  31          1HG2      ILE  31  15.147  -3.530  -3.412
  221   2HG2  ILE  31          3HG2      ILE  31  15.300  -1.792  -3.606
  222   3HG2  ILE  31          2HG2      ILE  31  16.735  -2.787  -3.468
  223   1HD1  ILE  31          3HD1      ILE  31  13.286  -3.350  -2.127
  224   2HD1  ILE  31          2HD1      ILE  31  12.942  -3.188  -0.414
  225   3HD1  ILE  31          1HD1      ILE  31  12.294  -2.026  -1.559
  226    H    ILE  32           H        ILE  32  18.152  -3.588   0.200
  227    HA   ILE  32           HA       ILE  32  19.977  -4.267  -1.757
  228    HB   ILE  32           HB       ILE  32  20.512  -3.293   0.462
  229   1HG1  ILE  32          2HG1      ILE  32  22.164  -5.834   0.180
  230   2HG1  ILE  32          1HG1      ILE  32  22.240  -4.576  -1.036
  231   1HG2  ILE  32          1HG2      ILE  32  19.048  -4.840   1.823
  232   2HG2  ILE  32          3HG2      ILE  32  20.231  -6.117   1.589
  233   3HG2  ILE  32          2HG2      ILE  32  20.663  -4.667   2.477
  234   1HD1  ILE  32          2HD1      ILE  32  22.825  -2.918   0.778
  235   2HD1  ILE  32          1HD1      ILE  32  22.897  -4.254   1.917
  236   3HD1  ILE  32          3HD1      ILE  32  24.021  -4.185   0.571
  237    H    GLY  33           H        GLY  33  18.092  -6.485   0.152
  238   1HA   GLY  33          2HA       GLY  33  19.216  -8.810  -1.356
  239   2HA   GLY  33          1HA       GLY  33  18.892  -8.900   0.379
  240    H    LEU  34           H        LEU  34  16.580  -7.161   0.131
  241    HA   LEU  34           HA       LEU  34  14.306  -7.276  -0.015
  242   1HB   LEU  34          2HB       LEU  34  15.252  -7.473  -2.568
  243   2HB   LEU  34          1HB       LEU  34  14.406  -8.999  -2.511
  244    HG   LEU  34           HG       LEU  34  13.119  -6.341  -1.708
  245   1HD1  LEU  34          3HD1      LEU  34  12.995  -7.784  -4.390
  246   2HD1  LEU  34          2HD1      LEU  34  12.054  -6.367  -3.952
  247   3HD1  LEU  34          1HD1      LEU  34  13.799  -6.251  -4.087
  248   1HD2  LEU  34          1HD2      LEU  34  11.994  -9.112  -2.330
  249   2HD2  LEU  34          3HD2      LEU  34  11.919  -8.264  -0.793
  250   3HD2  LEU  34          2HD2      LEU  34  10.997  -7.676  -2.162
  251   1HN   SME  35           HN       MEO  35  14.586  -8.610   1.866
  252    HA   SME  35           HA       MEO  35  12.998 -11.017   1.686
  253   1HB   SME  35          1HB       MEO  35  15.635 -11.432   3.153
  254   2HB   SME  35          2HB       MEO  35  15.681 -11.486   1.409
  255   1HG   SME  35          1HG       MEO  35  15.280 -13.731   2.597
  256   2HG   SME  35          2HG       MEO  35  14.173 -13.333   1.291
  257   1HE   SME  35          1HE       MEO  35  13.628 -15.528   3.532
  258   2HE   SME  35          2HE       MEO  35  12.601 -15.155   2.146
  259   3HE   SME  35          3HE       MEO  35  11.907 -15.231   3.764
  260    H    VAL  36           H        VAL  36  11.792  -9.343   2.743
  261    HA   VAL  36           HA       VAL  36  12.505  -8.545   5.446
  262    HB   VAL  36           HB       VAL  36   9.845  -8.155   4.191
  263   1HG1  VAL  36          1HG1      VAL  36  10.961  -7.272   6.618
  264   2HG1  VAL  36          3HG1      VAL  36  11.114  -5.866   5.591
  265   3HG1  VAL  36          2HG1      VAL  36   9.540  -6.593   5.856
  266   1HG2  VAL  36          1HG2      VAL  36  12.416  -6.703   3.455
  267   2HG2  VAL  36          3HG2      VAL  36  11.236  -7.420   2.372
  268   3HG2  VAL  36          2HG2      VAL  36  10.856  -5.937   3.223
  269    H    GLY  37           H        GLY  37  11.531 -11.346   4.298
  270   1HA   GLY  37          2HA       GLY  37  10.469 -13.240   5.147
  271   2HA   GLY  37          1HA       GLY  37  10.660 -12.498   6.730
  272    H    GLY  38           H        GLY  38   8.893 -10.723   4.413
  273   1HA   GLY  38          2HA       GLY  38   6.692 -10.046   4.281
  274   2HA   GLY  38          1HA       GLY  38   6.284 -11.731   4.600
  275    H    VAL  39           H        VAL  39   8.011  -9.538   6.692
  276    HA   VAL  39           HA       VAL  39   6.084  -9.943   8.840
  277    HB   VAL  39           HB       VAL  39   8.659 -10.138   9.039
  278   1HG1  VAL  39          1HG1      VAL  39   8.885  -7.789   7.799
  279   2HG1  VAL  39          3HG1      VAL  39   8.775  -7.151   9.428
  280   3HG1  VAL  39          2HG1      VAL  39  10.053  -8.278   9.012
  281   1HG2  VAL  39          2HG2      VAL  39   7.134  -9.984  11.021
  282   2HG2  VAL  39          1HG2      VAL  39   8.723  -9.301  11.318
  283   3HG2  VAL  39          3HG2      VAL  39   7.354  -8.242  11.032
  284    H    VAL  40           H        VAL  40   5.416  -8.414   6.567
  285    HA   VAL  40           HA       VAL  40   5.406  -5.604   7.029
  286    HB   VAL  40           HB       VAL  40   3.503  -7.323   5.340
  287   1HG1  VAL  40          2HG1      VAL  40   4.146  -4.347   5.204
  288   2HG1  VAL  40          1HG1      VAL  40   3.197  -5.215   4.010
  289   3HG1  VAL  40          3HG1      VAL  40   2.593  -5.040   5.645
  290   1HG2  VAL  40          2HG2      VAL  40   5.945  -7.593   4.759
  291   2HG2  VAL  40          1HG2      VAL  40   5.018  -6.848   3.472
  292   3HG2  VAL  40          3HG2      VAL  40   6.042  -5.859   4.496
   
  No H/Q in entry =         292
  Start of MODEL    9
    1   1H    ASP   1          3H        ASP   1  -6.615  11.456  -5.111
    2   2H    ASP   1          2H        ASP   1  -8.005  10.488  -5.084
    3   3H    ASP   1          1H        ASP   1  -6.491   9.789  -5.405
    4    HA   ASP   1           HA       ASP   1  -6.753  10.106  -7.548
    5   1HB   ASP   1          2HB       ASP   1  -8.938  10.861  -8.399
    6   2HB   ASP   1          1HB       ASP   1  -9.209   9.886  -6.965
    7    H    ALA   2           H        ALA   2  -6.935  11.742  -9.322
    8    HA   ALA   2           HA       ALA   2  -6.037  13.617 -10.352
    9   1HB   ALA   2          2HB       ALA   2  -8.148  14.540  -9.279
   10   2HB   ALA   2          1HB       ALA   2  -7.179  15.079  -7.918
   11   3HB   ALA   2          3HB       ALA   2  -6.901  15.752  -9.517
   12    H    GLU   3           H        GLU   3  -4.029  12.407  -9.450
   13    HA   GLU   3           HA       GLU   3  -1.871  12.464  -8.664
   14   1HB   GLU   3          2HB       GLU   3  -1.947  14.299 -10.386
   15   2HB   GLU   3          1HB       GLU   3  -2.284  15.466  -9.137
   16   1HG   GLU   3          2HG       GLU   3   0.127  13.863  -8.520
   17   2HG   GLU   3          1HG       GLU   3   0.252  14.628 -10.091
   18    H    PHE   4           H        PHE   4  -4.002  12.742  -6.689
   19    HA   PHE   4           HA       PHE   4  -3.679  14.440  -4.580
   20   1HB   PHE   4          2HB       PHE   4  -4.423  12.601  -3.106
   21   2HB   PHE   4          1HB       PHE   4  -5.334  12.621  -4.590
   22    HD1  PHE   4           HD1      PHE   4  -4.518  10.993  -6.495
   23    HD2  PHE   4           HD2      PHE   4  -3.289  10.639  -2.429
   24    HE1  PHE   4           HE1      PHE   4  -3.862   8.674  -6.893
   25    HE2  PHE   4           HE2      PHE   4  -2.632   8.312  -2.835
   26    HZ   PHE   4           HZ       PHE   4  -2.918   7.324  -5.069
   27    H    ARG   5           H        ARG   5  -2.352  14.848  -2.972
   28    HA   ARG   5           HA       ARG   5   0.334  13.754  -2.989
   29   1HB   ARG   5          2HB       ARG   5  -1.020  15.920  -1.300
   30   2HB   ARG   5          1HB       ARG   5   0.681  15.526  -1.215
   31   1HG   ARG   5          2HG       ARG   5   0.798  17.269  -2.739
   32   2HG   ARG   5          1HG       ARG   5   0.621  15.938  -3.859
   33   1HD   ARG   5          2HD       ARG   5  -2.037  16.855  -3.023
   34   2HD   ARG   5          1HD       ARG   5  -1.085  18.218  -3.583
   35    HE   ARG   5           HE       ARG   5  -0.787  16.034  -5.419
   36   1HH1  ARG   5          2HH1      ARG   5  -3.054  18.411  -4.312
   37   2HH1  ARG   5          1HH1      ARG   5  -3.903  18.471  -5.819
   38   1HH2  ARG   5          1HH2      ARG   5  -1.866  16.108  -7.354
   39   2HH2  ARG   5          2HH2      ARG   5  -3.228  17.156  -7.554
   40    H    HIS   6           H        HIS   6  -0.473  11.698  -2.511
   41    HA   HIS   6           HA       HIS   6  -1.146   9.891  -1.272
   42   1HB   HIS   6          2HB       HIS   6   0.462   9.509   0.469
   43   2HB   HIS   6          1HB       HIS   6   1.254  10.433  -0.780
   44    HD1  HIS   6           HD1      HIS   6   1.852  12.877  -0.176
   45    HD2  HIS   6           HD2      HIS   6   0.182  10.886   2.973
   46    HE1  HIS   6           HE1      HIS   6   2.250  14.272   1.819
   47    H    ASP   7           H        ASP   7  -3.008  11.905  -1.047
   48    HA   ASP   7           HA       ASP   7  -4.506  11.030   1.233
   49   1HB   ASP   7          2HB       ASP   7  -3.051  12.749   2.348
   50   2HB   ASP   7          1HB       ASP   7  -3.563  13.947   1.174
   51    H    SER   8           H        SER   8  -6.447  10.822   0.424
   52    HA   SER   8           HA       SER   8  -7.982  12.898  -0.744
   53   1HB   SER   8          2HB       SER   8  -8.236  11.668  -3.070
   54   2HB   SER   8          1HB       SER   8  -6.743  12.582  -2.828
   55    HG   SER   8           HG       SER   8  -5.712  10.774  -2.913
   56    H    GLY   9           H        GLY   9  -9.905  12.427  -0.004
   57   1HA   GLY   9          2HA       GLY   9 -11.892  11.251   0.398
   58   2HA   GLY   9          1HA       GLY   9 -11.204   9.859  -0.429
   59    H    TYR  10           H        TYR  10 -12.150  11.081   2.514
   60    HA   TYR  10           HA       TYR  10 -10.649   9.030   4.033
   61   1HB   TYR  10          2HB       TYR  10 -10.068  11.453   4.620
   62   2HB   TYR  10          1HB       TYR  10 -11.746  11.698   5.080
   63    HD1  TYR  10           HD2      TYR  10  -8.834   9.436   5.775
   64    HD2  TYR  10           HD1      TYR  10 -12.392  11.206   7.310
   65    HE1  TYR  10           HE2      TYR  10  -8.344   8.511   7.987
   66    HE2  TYR  10           HE1      TYR  10 -11.898  10.279   9.519
   67    HH   TYR  10           HH       TYR  10 -10.388   8.055  10.284
   68    H    GLU  11           H        GLU  11 -12.399   7.770   3.122
   69    HA   GLU  11           HA       GLU  11 -14.418   7.279   5.071
   70   1HB   GLU  11          2HB       GLU  11 -15.096   9.203   3.072
   71   2HB   GLU  11          1HB       GLU  11 -15.880   7.736   2.536
   72   1HG   GLU  11          2HG       GLU  11 -16.116   8.781   5.391
   73   2HG   GLU  11          1HG       GLU  11 -17.243   9.227   4.122
   74    H    VAL  12           H        VAL  12 -12.976   6.718   2.016
   75    HA   VAL  12           HA       VAL  12 -14.262   4.337   1.223
   76    HB   VAL  12           HB       VAL  12 -12.940   5.577  -0.329
   77   1HG1  VAL  12          3HG1      VAL  12 -10.762   5.341   1.737
   78   2HG1  VAL  12          2HG1      VAL  12 -10.287   5.512   0.057
   79   3HG1  VAL  12          1HG1      VAL  12 -11.269   6.747   0.821
   80   1HG2  VAL  12          2HG2      VAL  12 -12.896   3.053  -0.603
   81   2HG2  VAL  12          1HG2      VAL  12 -11.630   3.940  -1.432
   82   3HG2  VAL  12          3HG2      VAL  12 -11.267   3.092   0.054
   83    H    HIS  13           H        HIS  13 -13.332   2.236   1.141
   84    HA   HIS  13           HA       HIS  13 -12.205   1.373   3.720
   85   1HB   HIS  13          2HB       HIS  13 -14.457   0.489   2.625
   86   2HB   HIS  13          1HB       HIS  13 -13.395  -0.505   1.647
   87    HD1  HIS  13           HD1      HIS  13 -15.280  -1.572   3.935
   88    HD2  HIS  13           HD2      HIS  13 -11.254  -1.036   4.341
   89    HE1  HIS  13           HE1      HIS  13 -14.564  -3.050   5.775
   90    H    HIS  14           H        HIS  14 -10.559   2.554   1.924
   91    HA   HIS  14           HA       HIS  14  -9.066   0.864   0.189
   92   1HB   HIS  14          2HB       HIS  14  -7.271   2.696   0.514
   93   2HB   HIS  14          1HB       HIS  14  -8.828   3.226  -0.085
   94    HD1  HIS  14           HD1      HIS  14  -7.895   5.521   1.014
   95    HD2  HIS  14           HD2      HIS  14  -9.062   2.705   3.730
   96    HE1  HIS  14           HE1      HIS  14  -8.214   6.705   3.152
   97    H    GLN  15           H        GLN  15  -8.843  -1.069   1.440
   98    HA   GLN  15           HA       GLN  15  -7.565  -1.465   3.861
   99   1HB   GLN  15          2HB       GLN  15  -7.077  -3.746   3.059
  100   2HB   GLN  15          1HB       GLN  15  -8.687  -3.237   2.579
  101   1HG   GLN  15          2HG       GLN  15  -7.710  -2.543   0.332
  102   2HG   GLN  15          1HG       GLN  15  -6.190  -3.275   0.843
  103   1HE2  GLN  15          2HE2      GLN  15  -9.373  -5.677  -0.105
  104   2HE2  GLN  15          1HE2      GLN  15  -9.627  -4.027   0.206
  105    H    LYS  16           H        LYS  16  -6.096  -0.521   0.905
  106    HA   LYS  16           HA       LYS  16  -3.480  -1.380   1.074
  107   1HB   LYS  16          2HB       LYS  16  -4.783   1.119  -0.013
  108   2HB   LYS  16          1HB       LYS  16  -3.039   1.011  -0.030
  109   1HG   LYS  16          2HG       LYS  16  -3.753   0.167  -2.147
  110   2HG   LYS  16          1HG       LYS  16  -3.256  -1.235  -1.222
  111   1HD   LYS  16          2HD       LYS  16  -5.551  -1.841  -0.740
  112   2HD   LYS  16          1HD       LYS  16  -6.164  -0.311  -1.337
  113   1HE   LYS  16          2HE       LYS  16  -4.657  -2.285  -3.106
  114   2HE   LYS  16          1HE       LYS  16  -6.405  -2.301  -2.933
  115   1HZ   LYS  16          3HZ       LYS  16  -5.607   0.326  -3.437
  116   2HZ   LYS  16          2HZ       LYS  16  -4.847  -0.678  -4.573
  117   3HZ   LYS  16          1HZ       LYS  16  -6.536  -0.706  -4.414
  118    H    LEU  17           H        LEU  17  -5.033   0.959   3.042
  119    HA   LEU  17           HA       LEU  17  -2.998   2.562   4.020
  120   1HB   LEU  17          2HB       LEU  17  -5.600   1.542   5.031
  121   2HB   LEU  17          1HB       LEU  17  -4.506   1.966   6.321
  122    HG   LEU  17           HG       LEU  17  -6.009   3.849   5.594
  123   1HD1  LEU  17          2HD1      LEU  17  -3.769   4.221   6.705
  124   2HD1  LEU  17          1HD1      LEU  17  -3.065   4.471   5.115
  125   3HD1  LEU  17          3HD1      LEU  17  -4.306   5.562   5.709
  126   1HD2  LEU  17          1HD2      LEU  17  -5.895   3.253   3.104
  127   2HD2  LEU  17          3HD2      LEU  17  -5.739   4.957   3.489
  128   3HD2  LEU  17          2HD2      LEU  17  -4.318   4.020   3.069
  129    H    VAL  18           H        VAL  18  -3.463  -0.854   4.746
  130    HA   VAL  18           HA       VAL  18  -1.783  -0.973   7.010
  131    HB   VAL  18           HB       VAL  18  -1.749  -3.439   6.480
  132   1HG1  VAL  18          3HG1      VAL  18  -3.712  -2.336   7.576
  133   2HG1  VAL  18          2HG1      VAL  18  -4.459  -2.158   5.995
  134   3HG1  VAL  18          1HG1      VAL  18  -4.162  -3.762   6.646
  135   1HG2  VAL  18          3HG2      VAL  18  -2.754  -2.486   3.794
  136   2HG2  VAL  18          2HG2      VAL  18  -1.624  -3.771   4.182
  137   3HG2  VAL  18          1HG2      VAL  18  -3.341  -4.014   4.417
  138    H    PHE  19           H        PHE  19  -1.087  -1.819   3.624
  139    HA   PHE  19           HA       PHE  19   1.683  -2.223   3.891
  140   1HB   PHE  19          2HB       PHE  19   0.278  -1.142   1.410
  141   2HB   PHE  19          1HB       PHE  19   1.734  -2.122   1.442
  142    HD1  PHE  19           HD1      PHE  19   1.332  -4.410   2.984
  143    HD2  PHE  19           HD2      PHE  19  -1.634  -2.296   0.771
  144    HE1  PHE  19           HE1      PHE  19  -0.044  -6.436   2.884
  145    HE2  PHE  19           HE2      PHE  19  -3.009  -4.324   0.676
  146    HZ   PHE  19           HZ       PHE  19  -2.218  -6.400   1.732
  147    H    PHE  20           H        PHE  20  -0.150   0.656   3.170
  148    HA   PHE  20           HA       PHE  20   1.749   2.492   2.437
  149   1HB   PHE  20          2HB       PHE  20  -0.864   2.597   3.805
  150   2HB   PHE  20          1HB       PHE  20   0.127   3.990   4.186
  151    HD1  PHE  20           HD2      PHE  20   1.285   5.168   2.123
  152    HD2  PHE  20           HD1      PHE  20  -2.092   2.586   1.794
  153    HE1  PHE  20           HE2      PHE  20   0.737   6.149  -0.057
  154    HE2  PHE  20           HE1      PHE  20  -2.632   3.568  -0.382
  155    HZ   PHE  20           HZ       PHE  20  -1.220   5.352  -1.315
  156    H    ALA  21           H        ALA  21   1.530   1.068   5.586
  157    HA   ALA  21           HA       ALA  21   3.714   2.819   6.510
  158   1HB   ALA  21          3HB       ALA  21   1.581   3.220   7.781
  159   2HB   ALA  21          2HB       ALA  21   1.501   1.510   8.170
  160   3HB   ALA  21          1HB       ALA  21   2.789   2.504   8.835
  161    H    GLU  22           H        GLU  22   2.357  -0.429   6.623
  162    HA   GLU  22           HA       GLU  22   4.564  -1.564   8.020
  163   1HB   GLU  22          2HB       GLU  22   2.486  -2.788   6.249
  164   2HB   GLU  22          1HB       GLU  22   3.533  -3.719   7.293
  165   1HG   GLU  22          2HG       GLU  22   2.482  -2.988   9.185
  166   2HG   GLU  22          1HG       GLU  22   1.927  -1.474   8.522
  167    H    ASP  23           H        ASP  23   3.588  -1.588   4.627
  168    HA   ASP  23           HA       ASP  23   5.871  -2.964   3.701
  169   1HB   ASP  23          2HB       ASP  23   3.566  -2.241   2.505
  170   2HB   ASP  23          1HB       ASP  23   4.590  -0.944   1.929
  171    H    VAL  24           H        VAL  24   5.316   0.548   3.907
  172    HA   VAL  24           HA       VAL  24   7.736   1.291   2.635
  173    HB   VAL  24           HB       VAL  24   7.526   3.410   3.928
  174   1HG1  VAL  24          3HG1      VAL  24   6.096   2.923   1.910
  175   2HG1  VAL  24          2HG1      VAL  24   4.852   2.299   2.981
  176   3HG1  VAL  24          1HG1      VAL  24   5.286   4.001   3.045
  177   1HG2  VAL  24          1HG2      VAL  24   5.270   2.014   5.326
  178   2HG2  VAL  24          3HG2      VAL  24   6.766   2.511   6.111
  179   3HG2  VAL  24          2HG2      VAL  24   5.647   3.717   5.502
  180    H    GLY  25           H        GLY  25   6.947   0.288   5.801
  181   1HA   GLY  25          2HA       GLY  25   9.461   0.736   7.098
  182   2HA   GLY  25          1HA       GLY  25   8.199  -0.345   7.675
  183    H    SER  26           H        SER  26   8.028  -2.168   5.588
  184    HA   SER  26           HA       SER  26  10.198  -3.903   6.144
  185   1HB   SER  26          2HB       SER  26   9.049  -5.480   4.637
  186   2HB   SER  26          1HB       SER  26   7.839  -4.633   5.606
  187    HG   SER  26           HG       SER  26   8.190  -4.613   2.957
  188    H    ASN  27           H        ASN  27   9.459  -2.167   3.125
  189    HA   ASN  27           HA       ASN  27  11.644  -3.303   1.680
  190   1HB   ASN  27          2HB       ASN  27  11.140  -1.362   0.051
  191   2HB   ASN  27          1HB       ASN  27   9.879  -2.530   0.356
  192   1HD2  ASN  27          2HD2      ASN  27   7.802   0.127   1.024
  193   2HD2  ASN  27          1HD2      ASN  27   8.058  -1.323   0.186
  194    H    LYS  28           H        LYS  28  13.389  -2.137   0.756
  195    HA   LYS  28           HA       LYS  28  14.397   0.325   1.829
  196   1HB   LYS  28          2HB       LYS  28  16.488  -0.758   2.865
  197   2HB   LYS  28          1HB       LYS  28  15.025  -1.034   3.772
  198   1HG   LYS  28          2HG       LYS  28  15.535  -3.108   1.682
  199   2HG   LYS  28          1HG       LYS  28  16.800  -3.012   2.879
  200   1HD   LYS  28          2HD       LYS  28  14.069  -2.940   4.062
  201   2HD   LYS  28          1HD       LYS  28  14.387  -4.400   3.153
  202   1HE   LYS  28          2HE       LYS  28  15.042  -4.694   5.511
  203   2HE   LYS  28          1HE       LYS  28  16.469  -4.766   4.488
  204   1HZ   LYS  28          3HZ       LYS  28  16.020  -2.095   5.197
  205   2HZ   LYS  28          2HZ       LYS  28  15.943  -3.038   6.606
  206   3HZ   LYS  28          1HZ       LYS  28  17.321  -3.101   5.617
  207    H    GLY  29           H        GLY  29  13.792  -0.618  -0.658
  208   1HA   GLY  29          2HA       GLY  29  16.228  -0.106  -2.111
  209   2HA   GLY  29          1HA       GLY  29  15.633  -1.761  -2.334
  210    H    ALA  30           H        ALA  30  14.179   1.426  -2.013
  211    HA   ALA  30           HA       ALA  30  13.026   1.350  -4.689
  212   1HB   ALA  30          2HB       ALA  30  11.359   1.330  -2.125
  213   2HB   ALA  30          1HB       ALA  30  10.692   1.826  -3.675
  214   3HB   ALA  30          3HB       ALA  30  11.269   0.182  -3.450
  215    H    ILE  31           H        ILE  31  12.433   3.071  -1.657
  216    HA   ILE  31           HA       ILE  31  12.145   5.652  -2.641
  217    HB   ILE  31           HB       ILE  31  13.507   4.955  -0.072
  218   1HG1  ILE  31          2HG1      ILE  31  11.502   3.601  -0.073
  219   2HG1  ILE  31          1HG1      ILE  31  11.173   4.974   0.953
  220   1HG2  ILE  31          1HG2      ILE  31  12.000   7.411  -1.013
  221   2HG2  ILE  31          3HG2      ILE  31  12.180   7.068   0.699
  222   3HG2  ILE  31          2HG2      ILE  31  13.599   7.314  -0.297
  223   1HD1  ILE  31          2HD1      ILE  31  10.092   6.089  -1.126
  224   2HD1  ILE  31          1HD1      ILE  31  10.175   4.502  -1.877
  225   3HD1  ILE  31          3HD1      ILE  31   9.231   4.735  -0.419
  226    H    ILE  32           H        ILE  32  15.040   3.854  -2.262
  227    HA   ILE  32           HA       ILE  32  17.036   5.779  -2.118
  228    HB   ILE  32           HB       ILE  32  17.342   3.328  -1.904
  229   1HG1  ILE  32          2HG1      ILE  32  19.185   4.270  -4.135
  230   2HG1  ILE  32          1HG1      ILE  32  19.266   4.980  -2.536
  231   1HG2  ILE  32          3HG2      ILE  32  15.886   2.697  -3.879
  232   2HG2  ILE  32          2HG2      ILE  32  17.186   3.196  -4.949
  233   3HG2  ILE  32          1HG2      ILE  32  17.421   1.855  -3.840
  234   1HD1  ILE  32          1HD1      ILE  32  19.571   2.645  -1.583
  235   2HD1  ILE  32          3HD1      ILE  32  19.699   2.052  -3.233
  236   3HD1  ILE  32          2HD1      ILE  32  20.884   3.189  -2.613
  237    H    GLY  33           H        GLY  33  15.070   5.020  -4.888
  238   1HA   GLY  33          2HA       GLY  33  16.497   7.102  -6.469
  239   2HA   GLY  33          1HA       GLY  33  16.187   5.528  -7.194
  240    H    LEU  34           H        LEU  34  13.615   5.261  -5.810
  241    HA   LEU  34           HA       LEU  34  11.403   5.537  -6.302
  242   1HB   LEU  34          2HB       LEU  34  12.324   7.854  -5.164
  243   2HB   LEU  34          1HB       LEU  34  11.769   8.526  -6.671
  244    HG   LEU  34           HG       LEU  34   9.939   8.712  -5.142
  245   1HD1  LEU  34          3HD1      LEU  34   9.331   7.832  -7.438
  246   2HD1  LEU  34          2HD1      LEU  34   9.267   6.215  -6.753
  247   3HD1  LEU  34          1HD1      LEU  34   8.163   7.455  -6.187
  248   1HD2  LEU  34          1HD2      LEU  34  10.341   5.771  -4.441
  249   2HD2  LEU  34          3HD2      LEU  34  10.684   7.152  -3.410
  250   3HD2  LEU  34          2HD2      LEU  34   9.030   6.782  -3.857
  251   1HN   SME  35           HN       MEO  35  11.636   4.448  -8.243
  252    HA   SME  35           HA       MEO  35  11.180   4.037 -10.464
  253   1HB   SME  35          1HB       MEO  35  10.312   6.577 -11.519
  254   2HB   SME  35          2HB       MEO  35   9.727   6.524  -9.874
  255   1HG   SME  35          1HG       MEO  35   7.977   5.387 -10.777
  256   2HG   SME  35          2HG       MEO  35   9.031   3.995 -10.659
  257   1HE   SME  35          1HE       MEO  35   7.782   6.353 -14.335
  258   2HE   SME  35          2HE       MEO  35   8.910   7.146 -13.236
  259   3HE   SME  35          3HE       MEO  35   7.337   6.603 -12.650
  260    H    VAL  36           H        VAL  36  12.489   3.830 -12.096
  261    HA   VAL  36           HA       VAL  36  14.984   5.134 -12.285
  262    HB   VAL  36           HB       VAL  36  13.531   3.622 -14.420
  263   1HG1  VAL  36          2HG1      VAL  36  16.487   4.219 -13.975
  264   2HG1  VAL  36          1HG1      VAL  36  15.937   2.972 -15.082
  265   3HG1  VAL  36          3HG1      VAL  36  15.515   4.647 -15.374
  266   1HG2  VAL  36          2HG2      VAL  36  15.218   2.635 -12.085
  267   2HG2  VAL  36          1HG2      VAL  36  13.555   2.207 -12.455
  268   3HG2  VAL  36          3HG2      VAL  36  14.852   1.625 -13.476
  269    H    GLY  37           H        GLY  37  11.924   5.888 -13.616
  270   1HA   GLY  37          2HA       GLY  37  12.044   8.493 -14.221
  271   2HA   GLY  37          1HA       GLY  37  12.927   7.829 -15.605
  272    H    GLY  38           H        GLY  38  11.633   5.506 -16.040
  273   1HA   GLY  38          2HA       GLY  38   8.850   5.441 -16.061
  274   2HA   GLY  38          1HA       GLY  38   9.351   6.261 -17.551
  275    H    VAL  39           H        VAL  39  11.116   3.802 -15.879
  276    HA   VAL  39           HA       VAL  39  10.972   2.026 -18.219
  277    HB   VAL  39           HB       VAL  39  12.802   1.758 -15.773
  278   1HG1  VAL  39          3HG1      VAL  39  12.835   0.603 -18.587
  279   2HG1  VAL  39          2HG1      VAL  39  14.310   0.704 -17.645
  280   3HG1  VAL  39          1HG1      VAL  39  12.967  -0.249 -17.058
  281   1HG2  VAL  39          1HG2      VAL  39  13.266   3.367 -18.327
  282   2HG2  VAL  39          3HG2      VAL  39  13.207   4.002 -16.690
  283   3HG2  VAL  39          2HG2      VAL  39  14.536   2.971 -17.181
  284    H    VAL  40           H        VAL  40   8.903   2.435 -16.303
  285    HA   VAL  40           HA       VAL  40   7.885  -0.176 -15.991
  286    HB   VAL  40           HB       VAL  40   9.547  -0.331 -14.136
  287   1HG1  VAL  40          3HG1      VAL  40   9.659   2.168 -13.684
  288   2HG1  VAL  40          2HG1      VAL  40   8.157   2.010 -12.783
  289   3HG1  VAL  40          1HG1      VAL  40   9.598   1.162 -12.251
  290   1HG2  VAL  40          2HG2      VAL  40   7.236  -1.374 -13.871
  291   2HG2  VAL  40          1HG2      VAL  40   8.091  -1.071 -12.368
  292   3HG2  VAL  40          3HG2      VAL  40   6.802   0.008 -12.877
   
  No H/Q in entry =         292
  Start of MODEL   10
    1   1H    ASP   1          3H        ASP   1  -0.443   7.274  -7.165
    2   2H    ASP   1          2H        ASP   1  -0.682   8.868  -7.696
    3   3H    ASP   1          1H        ASP   1   0.797   8.419  -6.995
    4    HA   ASP   1           HA       ASP   1   0.075   8.954  -5.004
    5   1HB   ASP   1          2HB       ASP   1  -2.708   9.430  -6.195
    6   2HB   ASP   1          1HB       ASP   1  -2.018  10.188  -4.769
    7    H    ALA   2           H        ALA   2   0.374   6.777  -4.412
    8    HA   ALA   2           HA       ALA   2  -0.197   4.691  -3.531
    9   1HB   ALA   2          2HB       ALA   2  -1.191   6.393  -1.880
   10   2HB   ALA   2          1HB       ALA   2  -2.746   6.132  -2.650
   11   3HB   ALA   2          3HB       ALA   2  -1.937   4.805  -1.834
   12    H    GLU   3           H        GLU   3  -0.634   4.765  -6.113
   13    HA   GLU   3           HA       GLU   3  -1.792   3.944  -7.929
   14   1HB   GLU   3          2HB       GLU   3  -1.106   1.946  -6.428
   15   2HB   GLU   3          1HB       GLU   3  -2.781   1.860  -5.944
   16   1HG   GLU   3          2HG       GLU   3  -1.786   1.750  -8.841
   17   2HG   GLU   3          1HG       GLU   3  -2.179   0.333  -7.887
   18    H    PHE   4           H        PHE   4  -3.205   5.753  -8.030
   19    HA   PHE   4           HA       PHE   4  -5.906   5.422  -6.945
   20   1HB   PHE   4          2HB       PHE   4  -6.225   7.746  -7.752
   21   2HB   PHE   4          1HB       PHE   4  -4.801   7.638  -6.744
   22    HD1  PHE   4           HD1      PHE   4  -2.515   7.597  -7.837
   23    HD2  PHE   4           HD2      PHE   4  -6.063   8.373 -10.063
   24    HE1  PHE   4           HE1      PHE   4  -1.167   8.544  -9.656
   25    HE2  PHE   4           HE2      PHE   4  -4.713   9.318 -11.881
   26    HZ   PHE   4           HZ       PHE   4  -2.264   9.406 -11.682
   27    H    ARG   5           H        ARG   5  -7.694   5.124  -8.215
   28    HA   ARG   5           HA       ARG   5  -7.198   3.972 -10.842
   29   1HB   ARG   5          2HB       ARG   5  -9.241   3.819  -8.727
   30   2HB   ARG   5          1HB       ARG   5  -9.965   3.826 -10.319
   31   1HG   ARG   5          2HG       ARG   5  -9.590   1.540  -9.866
   32   2HG   ARG   5          1HG       ARG   5  -8.294   1.978 -10.957
   33   1HD   ARG   5          2HD       ARG   5  -7.279   0.711  -9.189
   34   2HD   ARG   5          1HD       ARG   5  -6.841   2.372  -8.845
   35    HE   ARG   5           HE       ARG   5  -9.024   0.836  -7.475
   36   1HH1  ARG   5          2HH1      ARG   5  -6.756   3.486  -7.512
   37   2HH1  ARG   5          1HH1      ARG   5  -7.115   3.919  -5.880
   38   1HH2  ARG   5          1HH2      ARG   5  -9.457   1.407  -5.414
   39   2HH2  ARG   5          2HH2      ARG   5  -8.640   2.748  -4.685
   40    H    HIS   6           H        HIS   6  -6.516   6.270 -11.350
   41    HA   HIS   6           HA       HIS   6  -6.878   8.405 -12.184
   42   1HB   HIS   6          2HB       HIS   6  -7.572   8.025 -14.550
   43   2HB   HIS   6          1HB       HIS   6  -6.406   6.855 -13.981
   44    HD1  HIS   6           HD1      HIS   6 -10.130   7.054 -14.479
   45    HD2  HIS   6           HD2      HIS   6  -7.212   4.219 -14.146
   46    HE1  HIS   6           HE1      HIS   6 -11.212   4.888 -14.942
   47    H    ASP   7           H        ASP   7  -8.852   8.309 -10.299
   48    HA   ASP   7           HA       ASP   7 -10.746  10.173 -11.386
   49   1HB   ASP   7          2HB       ASP   7 -11.906   8.173 -12.135
   50   2HB   ASP   7          1HB       ASP   7 -11.658   7.376 -10.597
   51    H    SER   8           H        SER   8 -11.725  11.392  -9.876
   52    HA   SER   8           HA       SER   8 -10.536  11.637  -7.337
   53   1HB   SER   8          2HB       SER   8 -11.759  13.474  -8.616
   54   2HB   SER   8          1HB       SER   8 -13.286  12.725  -8.116
   55    HG   SER   8           HG       SER   8 -11.624  14.263  -6.698
   56    H    GLY   9           H        GLY   9 -10.903  10.704  -5.459
   57   1HA   GLY   9          2HA       GLY   9 -11.975   9.568  -3.716
   58   2HA   GLY   9          1HA       GLY   9 -13.480   9.666  -4.612
   59    H    TYR  10           H        TYR  10 -11.086   8.282  -6.572
   60    HA   TYR  10           HA       TYR  10 -12.198   5.603  -6.094
   61   1HB   TYR  10          2HB       TYR  10 -11.888   6.918  -8.449
   62   2HB   TYR  10          1HB       TYR  10 -10.286   6.216  -8.384
   63    HD1  TYR  10           HD2      TYR  10 -10.984   3.566  -7.005
   64    HD2  TYR  10           HD1      TYR  10 -12.894   5.652 -10.197
   65    HE1  TYR  10           HE2      TYR  10 -11.888   1.464  -7.842
   66    HE2  TYR  10           HE1      TYR  10 -13.792   3.538 -11.027
   67    HH   TYR  10           HH       TYR  10 -14.068   0.860  -9.333
   68    H    GLU  11           H        GLU  11 -11.016   6.082  -4.115
   69    HA   GLU  11           HA       GLU  11  -8.707   4.457  -3.914
   70   1HB   GLU  11          2HB       GLU  11  -8.302   7.252  -4.463
   71   2HB   GLU  11          1HB       GLU  11  -7.854   7.038  -2.796
   72   1HG   GLU  11          2HG       GLU  11  -6.785   5.580  -5.226
   73   2HG   GLU  11          1HG       GLU  11  -5.865   6.663  -4.207
   74    H    VAL  12           H        VAL  12 -11.411   5.883  -2.741
   75    HA   VAL  12           HA       VAL  12 -10.892   6.179   0.023
   76    HB   VAL  12           HB       VAL  12 -12.851   7.132  -1.023
   77   1HG1  VAL  12          2HG1      VAL  12 -13.236   5.161  -2.667
   78   2HG1  VAL  12          1HG1      VAL  12 -14.032   4.334  -1.342
   79   3HG1  VAL  12          3HG1      VAL  12 -14.688   5.840  -1.958
   80   1HG2  VAL  12          1HG2      VAL  12 -12.964   6.473   1.422
   81   2HG2  VAL  12          3HG2      VAL  12 -14.512   6.695   0.628
   82   3HG2  VAL  12          2HG2      VAL  12 -13.910   5.075   0.930
   83    H    HIS  13           H        HIS  13 -11.542   4.925   1.701
   84    HA   HIS  13           HA       HIS  13 -11.206   3.037   3.012
   85   1HB   HIS  13          2HB       HIS  13 -13.594   3.134   2.399
   86   2HB   HIS  13          1HB       HIS  13 -13.291   2.130   0.991
   87    HD1  HIS  13           HD1      HIS  13 -14.966   0.410   2.161
   88    HD2  HIS  13           HD2      HIS  13 -11.475   0.898   4.227
   89    HE1  HIS  13           HE1      HIS  13 -14.837  -1.461   3.762
   90    H    HIS  14           H        HIS  14  -9.335   3.269   0.985
   91    HA   HIS  14           HA       HIS  14  -8.861   0.735  -0.336
   92   1HB   HIS  14          2HB       HIS  14  -6.592   1.714  -0.803
   93   2HB   HIS  14          1HB       HIS  14  -7.888   2.770  -1.304
   94    HD1  HIS  14           HD1      HIS  14  -8.455   4.455   0.998
   95    HD2  HIS  14           HD2      HIS  14  -4.624   3.178   0.403
   96    HE1  HIS  14           HE1      HIS  14  -7.000   6.007   2.243
   97    H    GLN  15           H        GLN  15  -8.572  -1.011   0.872
   98    HA   GLN  15           HA       GLN  15  -7.671  -1.186   3.503
   99   1HB   GLN  15          2HB       GLN  15  -8.674  -2.993   1.840
  100   2HB   GLN  15          1HB       GLN  15  -6.993  -3.377   1.517
  101   1HG   GLN  15          2HG       GLN  15  -6.647  -3.686   4.014
  102   2HG   GLN  15          1HG       GLN  15  -8.364  -3.390   4.252
  103   1HE2  GLN  15          2HE2      GLN  15  -9.355  -6.603   3.127
  104   2HE2  GLN  15          1HE2      GLN  15  -9.880  -5.036   3.510
  105    H    LYS  16           H        LYS  16  -5.897  -0.557   0.692
  106    HA   LYS  16           HA       LYS  16  -3.340  -1.484   1.072
  107   1HB   LYS  16          2HB       LYS  16  -4.434   1.093  -0.064
  108   2HB   LYS  16          1HB       LYS  16  -2.711   0.777  -0.114
  109   1HG   LYS  16          2HG       LYS  16  -2.917  -0.968  -1.651
  110   2HG   LYS  16          1HG       LYS  16  -4.521  -1.411  -1.113
  111   1HD   LYS  16          2HD       LYS  16  -4.592  -0.427  -3.373
  112   2HD   LYS  16          1HD       LYS  16  -5.497   0.564  -2.251
  113   1HE   LYS  16          2HE       LYS  16  -2.574   1.215  -2.738
  114   2HE   LYS  16          1HE       LYS  16  -3.763   1.659  -3.952
  115   1HZ   LYS  16          3HZ       LYS  16  -4.797   2.407  -1.486
  116   2HZ   LYS  16          2HZ       LYS  16  -3.185   2.941  -1.537
  117   3HZ   LYS  16          1HZ       LYS  16  -4.274   3.404  -2.752
  118    H    LEU  17           H        LEU  17  -4.988   0.902   2.885
  119    HA   LEU  17           HA       LEU  17  -3.117   2.556   4.032
  120   1HB   LEU  17          2HB       LEU  17  -5.458   1.091   5.284
  121   2HB   LEU  17          1HB       LEU  17  -4.563   2.300   6.180
  122    HG   LEU  17           HG       LEU  17  -5.586   3.001   3.411
  123   1HD1  LEU  17          3HD1      LEU  17  -7.518   1.989   4.720
  124   2HD1  LEU  17          2HD1      LEU  17  -7.293   3.253   5.920
  125   3HD1  LEU  17          1HD1      LEU  17  -7.750   3.669   4.275
  126   1HD2  LEU  17          2HD2      LEU  17  -5.037   4.555   5.974
  127   2HD2  LEU  17          1HD2      LEU  17  -4.155   4.653   4.460
  128   3HD2  LEU  17          3HD2      LEU  17  -5.791   5.272   4.561
  129    H    VAL  18           H        VAL  18  -3.493  -0.881   4.728
  130    HA   VAL  18           HA       VAL  18  -1.847  -0.978   7.021
  131    HB   VAL  18           HB       VAL  18  -1.770  -3.446   6.481
  132   1HG1  VAL  18          1HG1      VAL  18  -3.770  -2.376   7.549
  133   2HG1  VAL  18          3HG1      VAL  18  -4.490  -2.199   5.955
  134   3HG1  VAL  18          2HG1      VAL  18  -4.180  -3.802   6.602
  135   1HG2  VAL  18          2HG2      VAL  18  -2.773  -2.495   3.787
  136   2HG2  VAL  18          1HG2      VAL  18  -1.611  -3.753   4.170
  137   3HG2  VAL  18          3HG2      VAL  18  -3.321  -4.041   4.397
  138    H    PHE  19           H        PHE  19  -1.060  -1.860   3.657
  139    HA   PHE  19           HA       PHE  19   1.712  -2.179   3.957
  140   1HB   PHE  19          2HB       PHE  19   0.281  -1.146   1.468
  141   2HB   PHE  19          1HB       PHE  19   1.775  -2.060   1.486
  142    HD1  PHE  19           HD2      PHE  19   1.443  -4.345   3.100
  143    HD2  PHE  19           HD1      PHE  19  -1.540  -2.396   0.769
  144    HE1  PHE  19           HE2      PHE  19   0.155  -6.428   3.003
  145    HE2  PHE  19           HE1      PHE  19  -2.832  -4.479   0.677
  146    HZ   PHE  19           HZ       PHE  19  -1.985  -6.501   1.794
  147    H    PHE  20           H        PHE  20  -0.213   0.602   3.309
  148    HA   PHE  20           HA       PHE  20   1.476   2.588   2.537
  149   1HB   PHE  20          2HB       PHE  20  -1.085   2.423   3.615
  150   2HB   PHE  20          1HB       PHE  20  -0.288   3.503   4.738
  151    HD1  PHE  20           HD1      PHE  20   1.333   5.309   3.320
  152    HD2  PHE  20           HD2      PHE  20  -2.254   3.453   1.944
  153    HE1  PHE  20           HE1      PHE  20   0.991   7.140   1.726
  154    HE2  PHE  20           HE2      PHE  20  -2.594   5.288   0.354
  155    HZ   PHE  20           HZ       PHE  20  -0.970   7.136   0.242
  156    H    ALA  21           H        ALA  21   1.505   1.101   5.650
  157    HA   ALA  21           HA       ALA  21   3.710   2.879   6.487
  158   1HB   ALA  21          1HB       ALA  21   1.567   1.568   8.233
  159   2HB   ALA  21          3HB       ALA  21   2.905   2.529   8.851
  160   3HB   ALA  21          2HB       ALA  21   1.659   3.284   7.869
  161    H    GLU  22           H        GLU  22   2.329  -0.367   6.709
  162    HA   GLU  22           HA       GLU  22   4.580  -1.528   7.993
  163   1HB   GLU  22          2HB       GLU  22   2.479  -2.730   6.239
  164   2HB   GLU  22          1HB       GLU  22   3.542  -3.672   7.257
  165   1HG   GLU  22          2HG       GLU  22   2.501  -2.995   9.167
  166   2HG   GLU  22          1HG       GLU  22   1.967  -1.451   8.555
  167    H    ASP  23           H        ASP  23   3.581  -1.518   4.600
  168    HA   ASP  23           HA       ASP  23   5.836  -2.928   3.654
  169   1HB   ASP  23          2HB       ASP  23   3.544  -2.022   2.501
  170   2HB   ASP  23          1HB       ASP  23   4.704  -0.882   1.848
  171    H    VAL  24           H        VAL  24   5.442   0.521   4.269
  172    HA   VAL  24           HA       VAL  24   7.684   1.431   2.841
  173    HB   VAL  24           HB       VAL  24   7.636   3.352   4.136
  174   1HG1  VAL  24          2HG1      VAL  24   5.475   2.858   2.963
  175   2HG1  VAL  24          1HG1      VAL  24   4.829   2.295   4.495
  176   3HG1  VAL  24          3HG1      VAL  24   5.297   3.979   4.304
  177   1HG2  VAL  24          1HG2      VAL  24   7.070   1.774   6.548
  178   2HG2  VAL  24          3HG2      VAL  24   7.932   3.275   6.336
  179   3HG2  VAL  24          2HG2      VAL  24   6.187   3.277   6.448
  180    H    GLY  25           H        GLY  25   7.367   0.052   6.005
  181   1HA   GLY  25          2HA       GLY  25  10.135   0.134   6.761
  182   2HA   GLY  25          1HA       GLY  25   8.900  -0.882   7.514
  183    H    SER  26           H        SER  26   8.006  -2.395   5.500
  184    HA   SER  26           HA       SER  26  10.128  -4.300   5.080
  185   1HB   SER  26          2HB       SER  26   7.654  -4.813   5.690
  186   2HB   SER  26          1HB       SER  26   7.297  -4.531   3.979
  187    HG   SER  26           HG       SER  26   8.145  -6.382   3.579
  188    H    ASN  27           H        ASN  27  10.200  -1.693   3.509
  189    HA   ASN  27           HA       ASN  27   9.652  -2.327   0.779
  190   1HB   ASN  27          2HB       ASN  27  11.156  -0.219   2.195
  191   2HB   ASN  27          1HB       ASN  27  11.386  -0.318   0.472
  192   1HD2  ASN  27          2HD2      ASN  27   8.679   2.066   1.093
  193   2HD2  ASN  27          1HD2      ASN  27  10.303   1.946   1.561
  194    H    LYS  28           H        LYS  28  11.343  -2.234  -0.860
  195    HA   LYS  28           HA       LYS  28  14.032  -2.937  -0.537
  196   1HB   LYS  28          2HB       LYS  28  13.825  -5.428  -1.280
  197   2HB   LYS  28          1HB       LYS  28  13.348  -5.105   0.372
  198   1HG   LYS  28          2HG       LYS  28  10.934  -4.946  -0.421
  199   2HG   LYS  28          1HG       LYS  28  11.477  -5.415  -2.020
  200   1HD   LYS  28          2HD       LYS  28  12.077  -7.598  -1.322
  201   2HD   LYS  28          1HD       LYS  28  12.190  -7.140   0.368
  202   1HE   LYS  28          2HE       LYS  28   9.556  -7.099  -1.160
  203   2HE   LYS  28          1HE       LYS  28  10.110  -8.489  -0.241
  204   1HZ   LYS  28          2HZ       LYS  28  10.378  -6.227   1.367
  205   2HZ   LYS  28          1HZ       LYS  28   8.822  -6.202   0.694
  206   3HZ   LYS  28          3HZ       LYS  28   9.343  -7.556   1.577
  207    H    GLY  29           H        GLY  29  12.330  -1.356  -2.073
  208   1HA   GLY  29          2HA       GLY  29  13.508  -1.308  -4.581
  209   2HA   GLY  29          1HA       GLY  29  12.042  -2.286  -4.762
  210    H    ALA  30           H        ALA  30  12.569   0.397  -2.597
  211    HA   ALA  30           HA       ALA  30  10.853   2.199  -4.146
  212   1HB   ALA  30          2HB       ALA  30  10.321   1.310  -1.274
  213   2HB   ALA  30          1HB       ALA  30   9.497   2.665  -2.029
  214   3HB   ALA  30          3HB       ALA  30   9.263   1.037  -2.647
  215    H    ILE  31           H        ILE  31  12.434   1.827  -1.003
  216    HA   ILE  31           HA       ILE  31  13.194   4.536  -0.670
  217    HB   ILE  31           HB       ILE  31  14.483   2.030   0.372
  218   1HG1  ILE  31          2HG1      ILE  31  12.543   3.823   1.891
  219   2HG1  ILE  31          1HG1      ILE  31  11.954   2.523   0.880
  220   1HG2  ILE  31          2HG2      ILE  31  14.717   4.920   1.335
  221   2HG2  ILE  31          1HG2      ILE  31  15.338   3.543   2.229
  222   3HG2  ILE  31          3HG2      ILE  31  16.011   3.942   0.662
  223   1HD1  ILE  31          3HD1      ILE  31  13.355   0.895   2.172
  224   2HD1  ILE  31          2HD1      ILE  31  13.833   2.202   3.248
  225   3HD1  ILE  31          1HD1      ILE  31  12.153   1.706   3.164
  226    H    ILE  32           H        ILE  32  15.046   1.720  -1.666
  227    HA   ILE  32           HA       ILE  32  17.358   3.109  -2.563
  228    HB   ILE  32           HB       ILE  32  17.322   0.688  -1.950
  229   1HG1  ILE  32          2HG1      ILE  32  18.114   0.836  -4.886
  230   2HG1  ILE  32          1HG1      ILE  32  19.006   1.731  -3.671
  231   1HG2  ILE  32          2HG2      ILE  32  15.043   0.222  -3.031
  232   2HG2  ILE  32          1HG2      ILE  32  15.867   0.162  -4.579
  233   3HG2  ILE  32          3HG2      ILE  32  16.261  -1.001  -3.326
  234   1HD1  ILE  32          3HD1      ILE  32  19.368  -0.420  -2.405
  235   2HD1  ILE  32          2HD1      ILE  32  18.591  -1.284  -3.724
  236   3HD1  ILE  32          1HD1      ILE  32  20.095  -0.424  -4.003
  237    H    GLY  33           H        GLY  33  14.335   2.260  -4.002
  238   1HA   GLY  33          2HA       GLY  33  15.096   2.953  -6.754
  239   2HA   GLY  33          1HA       GLY  33  13.499   2.462  -6.198
  240    H    LEU  34           H        LEU  34  15.003   4.927  -4.368
  241    HA   LEU  34           HA       LEU  34  13.990   7.165  -5.888
  242   1HB   LEU  34          2HB       LEU  34  11.960   6.177  -4.619
  243   2HB   LEU  34          1HB       LEU  34  12.786   6.580  -3.132
  244    HG   LEU  34           HG       LEU  34  12.925   9.024  -4.139
  245   1HD1  LEU  34          1HD1      LEU  34  10.676   7.813  -5.816
  246   2HD1  LEU  34          3HD1      LEU  34  11.040   9.527  -5.702
  247   3HD1  LEU  34          2HD1      LEU  34  12.197   8.434  -6.437
  248   1HD2  LEU  34          2HD2      LEU  34  10.263   7.822  -3.263
  249   2HD2  LEU  34          1HD2      LEU  34  11.523   8.419  -2.193
  250   3HD2  LEU  34          3HD2      LEU  34  10.661   9.535  -3.238
  251   1HN   SME  35           HN       MEO  35  16.194   7.600  -5.788
  252    HA   SME  35           HA       MEO  35  17.693   7.930  -3.394
  253   1HB   SME  35          1HB       MEO  35  18.098   9.156  -6.156
  254   2HB   SME  35          2HB       MEO  35  18.690   7.592  -5.646
  255   1HG   SME  35          1HG       MEO  35  20.599   8.612  -4.956
  256   2HG   SME  35          2HG       MEO  35  19.684   9.357  -3.663
  257   1HE   SME  35          1HE       MEO  35  20.889  11.198  -7.670
  258   2HE   SME  35          2HE       MEO  35  19.918   9.730  -7.585
  259   3HE   SME  35          3HE       MEO  35  21.553   9.746  -6.924
  260    H    VAL  36           H        VAL  36  18.069   9.693  -2.141
  261    HA   VAL  36           HA       VAL  36  16.102  11.750  -1.991
  262    HB   VAL  36           HB       VAL  36  18.751  11.445  -0.634
  263   1HG1  VAL  36          2HG1      VAL  36  16.445  13.364  -0.096
  264   2HG1  VAL  36          1HG1      VAL  36  17.637  12.985   1.136
  265   3HG1  VAL  36          3HG1      VAL  36  18.135  13.770  -0.349
  266   1HG2  VAL  36          3HG2      VAL  36  15.928  10.721   0.259
  267   2HG2  VAL  36          2HG2      VAL  36  17.206   9.584  -0.146
  268   3HG2  VAL  36          1HG2      VAL  36  17.354  10.596   1.279
  269    H    GLY  37           H        GLY  37  19.568  11.889  -2.684
  270   1HA   GLY  37          2HA       GLY  37  20.819  13.326  -4.053
  271   2HA   GLY  37          1HA       GLY  37  19.304  13.879  -4.768
  272    H    GLY  38           H        GLY  38  20.135  13.955  -1.366
  273   1HA   GLY  38          2HA       GLY  38  20.974  16.677  -1.226
  274   2HA   GLY  38          1HA       GLY  38  19.261  16.532  -0.801
  275    H    VAL  39           H        VAL  39  22.170  14.614  -0.235
  276    HA   VAL  39           HA       VAL  39  21.669  14.650   2.679
  277    HB   VAL  39           HB       VAL  39  22.883  12.320   1.111
  278   1HG1  VAL  39          1HG1      VAL  39  21.596  12.482   3.883
  279   2HG1  VAL  39          3HG1      VAL  39  22.233  11.017   3.155
  280   3HG1  VAL  39          2HG1      VAL  39  23.318  12.325   3.578
  281   1HG2  VAL  39          1HG2      VAL  39  19.960  12.746   1.862
  282   2HG2  VAL  39          3HG2      VAL  39  20.616  12.559   0.242
  283   3HG2  VAL  39          2HG2      VAL  39  20.618  11.201   1.349
  284    H    VAL  40           H        VAL  40  23.090  16.530   1.460
  285    HA   VAL  40           HA       VAL  40  25.074  17.700   1.443
  286    HB   VAL  40           HB       VAL  40  25.829  15.658   3.604
  287   1HG1  VAL  40          2HG1      VAL  40  26.937  18.422   2.914
  288   2HG1  VAL  40          1HG1      VAL  40  27.283  17.594   4.424
  289   3HG1  VAL  40          3HG1      VAL  40  27.824  16.908   2.906
  290   1HG2  VAL  40          1HG2      VAL  40  24.409  18.350   3.784
  291   2HG2  VAL  40          3HG2      VAL  40  23.723  16.781   4.173
  292   3HG2  VAL  40          2HG2      VAL  40  25.001  17.449   5.169
   
  No H/Q in entry =         292