*HEADER    ONCOPROTEIN                             22-FEB-06   2G57              
*TITLE     STRUCTURE OF THE PHOSPHORYLATION MOTIF OF THE ONCOGENIC               
*TITLE    2 PROTEIN BETA-CATENIN RECOGNIZED BY A SELECTIVE MONOCLONAL            
*TITLE    3 ANTIBODY                                                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: BETA-CATENIN;                                              
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: RESIDUES 19-44;                                            
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN HUMANS.             
*KEYWDS    BETA-CATENIN ONCOGENIC PROTEIN, P-BETA-CATENIN                        
*KEYWDS   2 PHOSPHORYLATED PEPTIDE, EPITOPE MAPPING, ANTIBODY, P-BETA-           
*KEYWDS   3 CATENIN/ANTIBODY COMPLEX, STD-NMR, TRNOESY, RESTRAINED               
*KEYWDS   4 MOLECULAR DYNAMICS, BOUND STRUCTURE, BINDING FRAGMENT                
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    S.MEGY, G.BERTHO, J.GHARBI-BENAROUS, F.BALEUX, R.BENAROUS,            
*AUTHOR   2 J.P.GIRAULT                                                          
*REVDAT   1   28-MAR-06 2G57    0                                                

assign (resid  37 and name   HN )  (resid  37 and name  HB2 )    3.3 1.4 1.4 
assign (resid  37 and name   HN )  (resid  37 and name   HA )    3.3 1.4 1.4 
assign (resid  37 and name   HN )  (resid  36 and name   HA )    2.9 1.1 1.1 
assign (resid  33 and name   HN )  (resid  32 and name   HA )    2.8 1.0 1.0 
assign (resid  33 and name   HN )  (resid  33 and name   HA )    3.3 1.3 1.3 
assign (resid  33 and name   HN )  (resid  33 and name  HB1 )    3.0 1.1 1.1 
assign (resid  33 and name   HN )  (resid  33 and name  HB2 )    3.5 1.5 1.5 
assign (resid  30 and name  HD# )  (resid  30 and name  HE# )    2.0 0.5 0.5 
assign (resid  26 and name HE21 )  (resid  26 and name HE22 )    2.1 0.6 0.6 
assign (resid  28 and name HE21 )  (resid  28 and name HE22 )    2.1 0.5 0.5 
assign (resid  27 and name HE21 )  (resid  27 and name HE22 )    2.1 0.5 0.5 
assign (resid  45 and name   H1 )  (resid  45 and name   H2 )    2.5 0.8 0.8 
assign (resid  25 and name  HE3 )  (resid  25 and name  HZ3 )    2.8 1.0 1.0 
assign (resid  25 and name  HZ2 )  (resid  25 and name  HD1 )    2.3 2.3 3.7 
assign (resid  25 and name  HZ2 )  (resid  25 and name  HZ3 )    3.9 1.9 1.9 
assign (resid  25 and name  HE3 )  (resid  25 and name  HD1 )    2.8 2.8 3.2 
assign (resid  25 and name  HH2 )  (resid  25 and name  HZ3 )    2.5 0.8 0.8 
assign (resid  45 and name   H1 )  (resid  44 and name   HA )    3.6 1.7 1.7 
assign (resid  19 and name   HN )  (resid  18 and name  HA# )    2.7 0.9 0.9 
assign (resid  33 and name   HN )  (resid  34 and name  HA1 )    4.7 2.7 1.3 
assign (resid  25 and name  HE1 )  (resid  25 and name  HB1 )    4.4 2.4 1.6 
assign (resid  25 and name  HE1 )  (resid  23 and name  HB2 )    4.0 2.0 2.0 
assign (resid  25 and name  HE1 )  (resid  23 and name  HB1 )    3.8 3.8 2.2 
assign (resid  33 and name   HN )  (resid  32 and name  HB2 )    3.2 1.3 1.3 
assign (resid  37 and name   HN )  (resid  36 and name  HB1 )    3.7 1.7 1.7 
assign (resid  37 and name   HN )  (resid  36 and name  HB2 )    3.7 1.7 1.7 
assign (resid  36 and name   HN )  (resid  36 and name  HB1 )    3.6 1.6 1.6 
assign (resid  36 and name   HN )  (resid  36 and name  HB2 )    3.4 1.5 1.5 
assign (resid  24 and name   HN )  (resid  24 and name  HB2 )    2.9 1.1 1.1 
assign (resid  30 and name   HN )  (resid  30 and name  HB2 )    3.6 1.6 1.6 
assign (resid  30 and name   HN )  (resid  30 and name  HB1 )    2.7 0.9 0.9 
assign (resid  31 and name   HN )  (resid  30 and name  HB1 )    3.6 1.6 1.6 
assign (resid  31 and name   HN )  (resid  30 and name  HB2 )    3.5 1.5 1.5 
assign (resid  25 and name   HN )  (resid  24 and name  HB2 )    3.2 1.3 1.3 
assign (resid  25 and name   HN )  (resid  25 and name  HB2 )    2.7 0.9 0.9 
assign (resid  32 and name   HN )  (resid  32 and name  HB2 )    2.8 1.0 1.0 
assign (resid  34 and name   HN )  (resid  32 and name  HB1 )    3.9 1.9 1.9 
assign (resid  22 and name   HN )  (resid  25 and name  HB2 )    4.2 2.2 1.8 
assign (resid  29 and name   HN )  (resid  30 and name  HB2 )    5.4 3.6 0.6 
assign (resid  36 and name  HD2 )  (resid  36 and name  HB1 )    3.6 1.6 1.6 
assign (resid  36 and name  HD2 )  (resid  36 and name  HB2 )    3.3 1.3 1.3 
assign (resid  28 and name   HN )  (resid  28 and name  HG1 )    2.8 1.0 1.0 
assign (resid  29 and name   HN )  (resid  28 and name  HG2 )    3.4 1.5 1.5 
assign (resid  27 and name   HN )  (resid  27 and name  HG1 )    3.1 1.2 1.2 
assign (resid  26 and name   HN )  (resid  27 and name  HG1 )    3.9 1.9 1.9 
assign (resid  36 and name   HN )  (resid  35 and name   HA )    2.4 0.7 0.7 
assign (resid  38 and name   HN )  (resid  37 and name  HB1 )    2.8 1.0 1.0 
assign (resid  34 and name   HN )  (resid  34 and name  HA1 )    2.6 0.8 0.8 
assign (resid  23 and name   HN )  (resid  23 and name  HB1 )    3.2 1.3 1.3 
assign (resid  23 and name   HN )  (resid  23 and name  HB2 )    3.2 1.2 1.2 
assign (resid  29 and name   HN )  (resid  29 and name  HB2 )    2.8 1.0 1.0 
assign (resid  30 and name   HN )  (resid  29 and name  HB1 )    3.3 1.4 1.4 
assign (resid  35 and name   HN )  (resid  34 and name  HA1 )    2.7 0.9 0.9 
assign (resid  35 and name   HN )  (resid  35 and name   HA )    3.0 1.1 1.1 
assign (resid  26 and name   HN )  (resid  26 and name   HA )    2.8 1.0 1.0 
assign (resid  35 and name   HN )  (resid  37 and name  HB2 )    4.0 2.0 2.0 
assign (resid  39 and name   HN )  (resid  38 and name  HA2 )    3.1 1.2 1.2 
assign (resid  22 and name   HN )  (resid  22 and name   HA )    2.3 0.7 0.7 
assign (resid  42 and name   HN )  (resid  42 and name   HB )    3.3 1.3 1.3 
assign (resid  29 and name   HN )  (resid  26 and name   HA )    3.0 1.1 1.1 
assign (resid  23 and name   HN )  (resid  22 and name   HA )    2.5 2.5 3.5 
assign (resid  34 and name   HN )  (resid  33 and name  HB2 )    3.2 1.3 1.3 
assign (resid  34 and name   HN )  (resid  33 and name  HB1 )    3.7 1.7 1.7 
assign (resid  43 and name   HN )  (resid  42 and name   HA )    3.0 1.1 1.1 
assign (resid  24 and name   HN )  (resid  23 and name   HA )    3.3 1.3 1.3 
assign (resid  34 and name   HN )  (resid  33 and name   HA )    3.1 1.2 1.2 
assign (resid  38 and name   HN )  (resid  37 and name   HA )    3.0 1.1 1.1 
assign (resid  24 and name   HN )  (resid  24 and name   HA )    3.3 1.3 1.3 
assign (resid  34 and name   HN )  (resid  32 and name   HA )    3.6 1.6 1.6 
assign (resid  36 and name   HN )  (resid  36 and name   HA )    3.1 1.2 1.2 
assign (resid  30 and name   HN )  (resid  30 and name   HA )    2.8 1.0 1.0 
assign (resid  31 and name   HN )  (resid  30 and name   HA )    2.5 0.8 0.8 
assign (resid  25 and name   HN )  (resid  25 and name   HA )    2.4 0.7 0.7 
assign (resid  25 and name   HN )  (resid  24 and name   HA )    2.7 0.9 0.9 
assign (resid  32 and name   HN )  (resid  32 and name   HA )    2.6 0.9 0.9 
assign (resid  32 and name   HN )  (resid  29 and name   HA )    3.6 1.6 1.6 
assign (resid  31 and name   HN )  (resid  31 and name   HA )    2.5 0.8 0.8 
assign (resid  22 and name   HN )  (resid  21 and name   HA )    2.5 0.8 0.8 
assign (resid  42 and name   HN )  (resid  42 and name   HA )    3.2 1.2 1.2 
assign (resid  19 and name   HN )  (resid  20 and name   HA )    3.5 1.5 1.5 
assign (resid  21 and name   HN )  (resid  20 and name   HA )    2.7 0.9 0.9 
assign (resid  42 and name   HN )  (resid  41 and name   HA )    2.9 1.0 1.0 
assign (resid  30 and name   HN )  (resid  29 and name   HA )    2.6 0.8 0.8 
assign (resid  39 and name   HN )  (resid  37 and name   HA )    3.4 1.5 1.5 
assign (resid  40 and name   HN )  (resid  39 and name   HA )    2.6 0.9 0.9 
assign (resid  38 and name   HN )  (resid  38 and name  HA2 )    2.4 0.7 0.7 
assign (resid  41 and name   HN )  (resid  41 and name   HB )    3.2 1.2 1.2 
assign (resid  29 and name   HN )  (resid  28 and name   HA )    2.7 0.9 0.9 
assign (resid  28 and name   HN )  (resid  28 and name   HA )    2.7 0.9 0.9 
assign (resid  23 and name   HN )  (resid  23 and name   HA )    2.9 1.1 1.1 
assign (resid  26 and name   HN )  (resid  25 and name   HA )    2.5 0.8 0.8 
assign (resid  27 and name   HN )  (resid  26 and name   HA )    2.5 2.5 3.5 
assign (resid  28 and name   HN )  (resid  27 and name   HA )    2.2 2.2 3.8 
assign (resid  23 and name   HN )  (resid  20 and name   HA )    3.2 1.3 1.3 
assign (resid  29 and name   HN )  (resid  29 and name   HA )    2.8 1.0 1.0 
assign (resid  32 and name   HN )  (resid  31 and name   HA )    2.5 0.8 0.8 
assign (resid  39 and name   HN )  (resid  39 and name   HA )    2.7 0.9 0.9 
assign (resid  40 and name   HN )  (resid  40 and name   HA )    3.0 1.1 1.1 
assign (resid  41 and name   HN )  (resid  40 and name   HA )    3.0 1.1 1.1 
assign (resid  42 and name   HN )  (resid  41 and name   HB )    3.5 1.5 1.5 
assign (resid  43 and name   HN )  (resid  42 and name   HB )    3.6 1.6 1.6 
assign (resid  43 and name   HN )  (resid  43 and name   HA )    3.3 1.4 1.4 
assign (resid  43 and name   HN )  (resid  40 and name   HA )    4.6 2.6 1.4 
assign (resid  20 and name   HN )  (resid  19 and name   HA )    3.0 1.1 1.1 
assign (resid  24 and name   HN )  (resid  21 and name   HA )    3.0 1.1 1.1 

assign (resid  25 and name   HN )  (resid  22 and name   HA )    3.3 1.4 1.4 
assign (resid  26 and name   HN )  (resid  23 and name   HA )    5.3 3.5 0.7 
assign (resid  27 and name   HN )  (resid  24 and name   HA )    4.2 2.2 1.8 
assign (resid  28 and name   HN )  (resid  25 and name   HA )    5.3 3.5 0.7 
assign (resid  30 and name   HN )  (resid  27 and name   HA )    3.0 3.0 3.0 
assign (resid  27 and name HE21 )  (resid  27 and name  HG1 )    3.1 1.2 1.2 
assign (resid  28 and name HE21 )  (resid  28 and name  HG2 )    3.1 1.2 1.2 
assign (resid  26 and name HE21 )  (resid  26 and name  HG1 )    3.3 1.3 1.3 
assign (resid  26 and name HE21 )  (resid  26 and name  HB1 )    2.9 1.0 1.0 
assign (resid  25 and name  HE3 )  (resid  25 and name  HB2 )    2.9 1.1 1.1 
assign (resid  25 and name  HH2 )  (resid  25 and name  HB2 )    2.5 2.5 3.5 
assign (resid  30 and name  HD# )  (resid  30 and name  HB2 )    2.4 0.7 0.7 
assign (resid  30 and name  HD# )  (resid  30 and name  HB1 )    2.6 0.8 0.8 
assign (resid  27 and name HE21 )  (resid  24 and name  HB1 )    3.4 1.4 1.4 
assign (resid  30 and name  HE# )  (resid  30 and name  HB2 )    4.2 2.2 1.8 
assign (resid  30 and name  HE# )  (resid  30 and name   HA )    4.2 2.3 1.8 
assign (resid  30 and name  HD# )  (resid  30 and name   HA )    3.6 1.6 1.6 
assign (resid  25 and name  HD1 )  (resid  25 and name   HA )    3.9 1.9 1.9 
assign (resid  36 and name  HD2 )  (resid  36 and name   HA )    4.1 2.1 1.9 
assign (resid  27 and name HE22 )  (resid  24 and name   HA )    5.3 3.6 0.7 
assign (resid  25 and name  HZ3 )  (resid  22 and name   HA )    3.7 1.7 1.7 
assign (resid  25 and name  HD1 )  (resid  22 and name   HA )    3.7 1.8 1.8 
assign (resid  26 and name HE21 )  (resid  26 and name   HA )    3.3 1.4 1.4 
assign (resid  25 and name  HE3 )  (resid  22 and name   HA )    3.5 1.5 1.5 
assign (resid  25 and name  HE3 )  (resid  25 and name   HA )    2.9 2.9 3.1 
assign (resid  27 and name HE22 )  (resid  27 and name  HG1 )    4.1 2.1 1.9 
assign (resid  28 and name HE22 )  (resid  28 and name  HG2 )    4.4 2.5 1.6 
assign (resid  25 and name  HD1 )  (resid  27 and name  HG1 )    5.0 3.1 1.0 
assign (resid  30 and name  HE# )  (resid  27 and name   HA )    3.2 1.3 1.3 
assign (resid  27 and name HE22 )  (resid  27 and name   HA )    4.8 2.9 1.2 
assign (resid  30 and name  HD# )  (resid  27 and name   HA )    3.2 1.3 1.3 
assign (resid  30 and name  HE# )  (resid  28 and name  HG1 )    3.4 3.4 2.6 
assign (resid  26 and name HE21 )  (resid  28 and name  HG1 )    3.9 1.9 1.9 
assign (resid  26 and name HE22 )  (resid  26 and name  HG1 )    4.2 2.2 1.8 
assign (resid  30 and name  HE# )  (resid  30 and name  HB1 )    4.5 2.5 1.5 
assign (resid  25 and name  HD1 )  (resid  24 and name   HA )    5.1 3.3 0.9 
assign (resid  25 and name  HZ3 )  (resid  25 and name  HB2 )    3.3 1.3 1.3 
assign (resid  25 and name  HE1 )  (resid  25 and name  HD1 )    2.7 0.9 0.9 
assign (resid  37 and name   HN )  (resid  36 and name   HN )    3.7 1.7 1.7 
assign (resid  33 and name   HN )  (resid  34 and name   HN )    3.2 1.3 1.3 
assign (resid  33 and name   HN )  (resid  32 and name   HN )    3.4 1.5 1.5 
assign (resid  38 and name   HN )  (resid  39 and name   HN )    3.3 1.4 1.4 
assign (resid  36 and name   HN )  (resid  35 and name   HN )    3.5 1.6 1.6 
assign (resid  34 and name   HN )  (resid  35 and name   HN )    3.2 1.3 1.3 
assign (resid  23 and name   HN )  (resid  22 and name   HN )    2.5 0.8 0.8 
assign (resid  21 and name   HN )  (resid  22 and name   HN )    2.4 0.7 0.7 
assign (resid  20 and name   HN )  (resid  19 and name   HN )    2.3 0.7 0.7 
assign (resid  20 and name   HN )  (resid  21 and name   HN )    2.0 0.5 0.5 
assign (resid  24 and name   HN )  (resid  23 and name   HN )    1.7 0.4 0.5 
assign (resid  27 and name   HN )  (resid  26 and name   HN )    2.5 0.8 0.8 
assign (resid  29 and name   HN )  (resid  28 and name   HN )    2.1 0.5 0.5 
assign (resid  30 and name   HN )  (resid  29 and name   HN )    2.4 0.7 0.7 
assign (resid  27 and name   HN )  (resid  28 and name   HN )    3.0 1.1 1.1 
assign (resid  30 and name   HN )  (resid  31 and name   HN )    2.6 0.9 0.9 
assign (resid  40 and name   HN )  (resid  39 and name   HN )    2.8 1.0 1.0 
assign (resid  40 and name   HN )  (resid  41 and name   HN )    1.8 0.4 0.4 
assign (resid  42 and name   HN )  (resid  41 and name   HN )    1.7 0.4 0.5 
assign (resid  43 and name   HN )  (resid  42 and name   HN )    3.3 1.3 1.3 
assign (resid  25 and name   HN )  (resid  26 and name   HN )    1.9 0.5 0.5 
assign (resid  25 and name  HZ2 )  (resid  25 and name  HE1 )    3.2 1.3 1.3 
assign (resid  36 and name  HE1 )  (resid  36 and name  HD2 )    4.2 2.2 1.8 
assign (resid  30 and name   HN )  (resid  30 and name  HD# )    2.8 1.0 1.0 
assign (resid  31 and name   HN )  (resid  30 and name  HD# )    3.5 1.6 1.6 
assign (resid  25 and name   HN )  (resid  25 and name  HD1 )    3.1 1.2 1.2 
assign (resid  25 and name   HN )  (resid  25 and name  HE3 )    3.7 1.7 1.7 
assign (resid  25 and name  HD1 )  (resid  29 and name   HN )    4.5 2.5 1.5 
assign (resid  30 and name  HD# )  (resid  29 and name   HN )    3.7 1.7 1.7 
assign (resid  27 and name HE22 )  (resid  26 and name   HN )    4.1 2.1 1.9 
assign (resid  30 and name  HE# )  (resid  31 and name   HN )    4.3 2.3 1.7 
assign (resid  30 and name  HE# )  (resid  27 and name HE21 )    3.4 3.4 2.6 
assign (resid  26 and name HE22 )  (resid  25 and name  HD1 )    3.6 3.6 2.4 
assign (resid  25 and name  HD1 )  (resid  27 and name HE21 )    6.0 4.6 0.0 
assign (resid  28 and name HE21 )  (resid  25 and name  HE3 )    2.5 2.5 3.5 
assign (resid  25 and name  HE1 )  (resid  26 and name  HB2 )    4.5 2.5 1.5 
assign (resid  25 and name  HE1 )  (resid  26 and name  HB1 )    4.1 2.1 1.9 
assign (resid  36 and name   HN )  (resid  35 and name   HB )    3.6 1.6 1.6 
assign (resid  35 and name   HN )  (resid  35 and name   HB )    2.8 1.0 1.0 
assign (resid  26 and name   HN )  (resid  26 and name  HB2 )    2.8 1.0 1.0 
assign (resid  26 and name   HN )  (resid  26 and name  HB1 )    2.7 0.9 0.9 
assign (resid  35 and name   HN )  (resid  35 and name HD1# )    3.4 1.4 1.4 
assign (resid  35 and name   HN )  (resid  35 and name HG12 )    3.2 1.3 1.3 
assign (resid  35 and name   HN )  (resid  35 and name HG11 )    2.7 0.9 0.9 
assign (resid  31 and name   HN )  (resid  31 and name HD2# )    3.4 1.5 1.5 
assign (resid  31 and name   HN )  (resid  31 and name HD1# )    3.9 1.9 1.9 
assign (resid  31 and name   HN )  (resid  31 and name   HG )    2.4 0.7 0.7 
assign (resid  31 and name   HN )  (resid  31 and name  HB2 )    2.5 0.8 0.8 
assign (resid  27 and name   HN )  (resid  27 and name  HB2 )    2.5 2.5 3.5 
assign (resid  22 and name   HN )  (resid  22 and name   HB )    2.3 0.7 0.7 
assign (resid  28 and name   HN )  (resid  28 and name  HB1 )    2.6 2.6 3.4 
assign (resid  28 and name   HN )  (resid  28 and name  HB2 )    3.2 1.3 1.3 
assign (resid  39 and name   HN )  (resid  39 and name  HB# )    2.8 1.0 1.0 
assign (resid  22 and name   HN )  (resid  21 and name  HB# )    3.0 1.1 1.1 
assign (resid  22 and name   HN )  (resid  22 and name HG1# )    3.1 1.2 1.2 
assign (resid  23 and name   HN )  (resid  22 and name HG2# )    4.3 2.3 1.7 
assign (resid  36 and name   HN )  (resid  35 and name HG2# )    3.2 1.3 1.3 
assign (resid  43 and name   HN )  (resid  43 and name  HB# )    2.9 1.1 1.1 
assign (resid  20 and name   HN )  (resid  20 and name  HB# )    2.8 1.0 1.0 
assign (resid  21 and name   HN )  (resid  21 and name  HB# )    2.8 1.0 1.0 
assign (resid  40 and name   HN )  (resid  39 and name  HB# )    3.2 1.3 1.3 
assign (resid  41 and name   HN )  (resid  41 and name HG2# )    3.3 1.3 1.3 
assign (resid  40 and name   HN )  (resid  40 and name HG2# )    3.5 1.6 1.6 
assign (resid  43 and name   HN )  (resid  42 and name HG2# )    3.5 1.6 1.6 
assign (resid  22 and name   HN )  (resid  22 and name HG2# )    3.0 1.1 1.1 
assign (resid  42 and name   HN )  (resid  42 and name HG2# )    3.5 1.6 1.6 
assign (resid  19 and name   HN )  (resid  19 and name  HD1 )    4.0 2.0 2.0 
assign (resid  20 and name   HN )  (resid  19 and name  HB2 )    3.5 1.6 1.6 
assign (resid  19 and name   HN )  (resid  19 and name  HB2 )    3.8 1.8 1.8 
assign (resid  27 and name   HN )  (resid  26 and name  HB2 )    3.6 1.6 1.6 
assign (resid  23 and name   HN )  (resid  22 and name HG1# )    3.7 1.7 1.7 
assign (resid  29 and name   HN )  (resid  31 and name HD2# )    4.4 2.4 1.6 
assign (resid  25 and name  HD1 )  (resid  23 and name  HB2 )    3.3 3.3 2.7 
assign (resid  36 and name  HD2 )  (resid  38 and name  HA2 )    4.5 2.6 1.5 
assign (resid  24 and name  HD2 )  (resid  23 and name   HA )    4.5 2.5 1.5 
assign (resid  30 and name  HD# )  (resid  33 and name  HB1 )    4.0 2.0 2.0 
assign (resid  23 and name  HB1 )  (resid  23 and name   HA )    2.5 0.8 0.8 
assign (resid  23 and name  HB2 )  (resid  23 and name   HA )    2.6 0.8 0.8 
assign (resid  29 and name   HA )  (resid  29 and name  HB2 )    2.7 0.9 0.9 
assign (resid  33 and name  HB2 )  (resid  33 and name   HA )    2.5 0.8 0.8 
assign (resid  33 and name  HB1 )  (resid  33 and name   HA )    2.6 0.9 0.9 
assign (resid  37 and name   HA )  (resid  37 and name  HB2 )    3.4 1.4 1.4 
assign (resid  40 and name   HA )  (resid  40 and name   HB )    2.9 1.0 1.0 
assign (resid  42 and name   HA )  (resid  42 and name   HB )    3.1 1.2 1.2 
assign (resid  44 and name  HD1 )  (resid  44 and name  HD2 )    2.2 0.6 0.6 
assign (resid  37 and name  HB1 )  (resid  38 and name  HA1 )    3.2 1.3 1.3 
assign (resid  25 and name  HZ2 )  (resid  25 and name  HB2 )    3.8 1.8 1.8 
assign (resid  26 and name HE22 )  (resid  26 and name   HA )    5.0 3.2 1.0 
assign (resid  27 and name HE21 )  (resid  27 and name   HA )    3.8 1.8 1.8 
assign (resid  26 and name HE22 )  (resid  26 and name  HB1 )    4.7 2.7 1.3 
assign (resid  30 and name  HD# )  (resid  31 and name HD2# )    3.2 1.3 1.3 
assign (resid  30 and name  HE# )  (resid  31 and name HD2# )    3.2 1.3 1.3 
assign (resid  36 and name  HD2 )  (resid  35 and name HG2# )    3.1 1.2 1.2 
assign (resid  23 and name  HB2 )  (resid  23 and name  HB1 )    2.0 0.5 0.5 
assign (resid  24 and name  HB1 )  (resid  24 and name   HA )    2.5 0.8 0.8 
assign (resid  25 and name  HB2 )  (resid  25 and name   HA )    2.5 0.8 0.8 
assign (resid  30 and name  HB1 )  (resid  30 and name   HA )    2.8 1.0 1.0 
assign (resid  30 and name  HB2 )  (resid  30 and name   HA )    2.6 0.9 0.9 
assign (resid  32 and name  HB1 )  (resid  32 and name   HA )    2.6 0.8 0.8 
assign (resid  36 and name  HB2 )  (resid  36 and name   HA )    3.1 1.2 1.2 
assign (resid  36 and name  HB1 )  (resid  36 and name   HA )    3.0 1.1 1.1 
assign (resid  36 and name  HB1 )  (resid  36 and name  HB2 )    1.8 0.4 0.4 
assign (resid  30 and name  HB2 )  (resid  30 and name  HB1 )    1.6 0.3 0.6 
assign (resid  32 and name  HB2 )  (resid  31 and name   HA )    4.2 2.2 1.8 
assign (resid  32 and name  HB2 )  (resid  29 and name  HB1 )    2.9 2.9 3.1 
assign (resid  44 and name  HD2 )  (resid  43 and name   HA )    3.3 1.4 1.4 
assign (resid  44 and name  HD1 )  (resid  43 and name   HA )    3.4 1.4 1.4 
assign (resid  29 and name  HB1 )  (resid  30 and name   HA )    3.4 1.5 1.5 
assign (resid  24 and name  HB2 )  (resid  23 and name   HA )    4.2 2.2 1.8 
assign (resid  25 and name  HB2 )  (resid  23 and name   HA )    4.0 2.0 2.0 
assign (resid  25 and name  HB1 )  (resid  26 and name   HA )    3.6 1.6 1.6 
assign (resid  25 and name  HB1 )  (resid  29 and name  HB2 )    3.5 1.5 1.5 
assign (resid  30 and name  HB1 )  (resid  29 and name  HB1 )    3.1 1.2 1.2 
assign (resid  24 and name  HB2 )  (resid  23 and name  HB1 )    4.0 2.0 2.0 
assign (resid  30 and name  HB2 )  (resid  29 and name  HB1 )    3.3 3.3 2.7 
assign (resid  36 and name  HB1 )  (resid  38 and name  HA2 )    3.6 1.6 1.6 
assign (resid  36 and name  HB2 )  (resid  38 and name  HA2 )    3.8 1.8 1.8 
assign (resid  30 and name  HB1 )  (resid  29 and name   HA )    4.0 2.0 2.0 
assign (resid  19 and name  HB1 )  (resid  19 and name   HA )    3.5 1.5 1.5 
assign (resid  19 and name  HG1 )  (resid  19 and name   HA )    3.9 1.9 1.9 
assign (resid  20 and name  HB# )  (resid  20 and name   HA )    2.6 0.9 0.9 
assign (resid  21 and name  HB# )  (resid  21 and name   HA )    2.7 0.9 0.9 
assign (resid  22 and name   HB )  (resid  22 and name   HA )    2.5 0.8 0.8 
assign (resid  22 and name HG1# )  (resid  22 and name   HA )    3.0 1.1 1.1 
assign (resid  22 and name HG2# )  (resid  22 and name   HA )    2.9 1.0 1.0 
assign (resid  26 and name  HB2 )  (resid  26 and name   HA )    2.8 1.0 1.0 
assign (resid  26 and name  HB1 )  (resid  26 and name   HA )    2.4 0.7 0.7 
assign (resid  26 and name  HG1 )  (resid  26 and name   HA )    3.4 1.5 1.5 
assign (resid  27 and name  HG2 )  (resid  27 and name   HA )    3.2 1.3 1.3 
assign (resid  27 and name  HB2 )  (resid  27 and name   HA )    2.5 0.8 0.8 
assign (resid  28 and name  HG2 )  (resid  28 and name   HA )    3.6 1.6 1.6 
assign (resid  28 and name  HB1 )  (resid  28 and name   HA )    2.7 0.9 0.9 
assign (resid  28 and name  HB2 )  (resid  28 and name   HA )    2.9 1.1 1.1 
assign (resid  31 and name  HB1 )  (resid  31 and name   HA )    2.9 1.0 1.0 
assign (resid  31 and name   HG )  (resid  31 and name   HA )    3.1 1.2 1.2 
assign (resid  31 and name HD2# )  (resid  31 and name   HA )    3.1 1.2 1.2 
assign (resid  31 and name HD1# )  (resid  31 and name   HA )    4.3 2.3 1.7 
assign (resid  35 and name   HB )  (resid  35 and name   HA )    2.8 1.0 1.0 
assign (resid  35 and name HG11 )  (resid  35 and name   HA )    3.8 1.8 1.8 
assign (resid  35 and name HG2# )  (resid  35 and name   HA )    2.8 1.0 1.0 
assign (resid  39 and name  HB# )  (resid  39 and name   HA )    2.8 1.0 1.0 
assign (resid  40 and name HG2# )  (resid  40 and name   HB )    2.6 0.8 0.8 
assign (resid  40 and name HG2# )  (resid  40 and name   HA )    2.8 1.0 1.0 
assign (resid  41 and name HG2# )  (resid  41 and name   HB )    2.6 0.9 0.9 
assign (resid  41 and name HG2# )  (resid  41 and name   HA )    3.2 1.3 1.3 
assign (resid  42 and name HG2# )  (resid  42 and name   HB )    3.1 1.2 1.2 
assign (resid  42 and name HG2# )  (resid  42 and name   HA )    3.4 1.4 1.4 
assign (resid  43 and name  HB# )  (resid  43 and name   HA )    3.3 1.4 1.4 
assign (resid  44 and name  HB1 )  (resid  44 and name  HD1 )    4.1 2.1 1.9 
assign (resid  44 and name  HG1 )  (resid  44 and name  HD1 )    3.0 1.1 1.1 
assign (resid  44 and name  HB1 )  (resid  44 and name   HA )    3.1 1.2 1.2 
assign (resid  44 and name  HG2 )  (resid  44 and name   HA )    4.7 2.8 1.3 
assign (resid  44 and name  HG2 )  (resid  44 and name  HD1 )    3.8 1.8 1.8 
assign (resid  44 and name  HG1 )  (resid  44 and name   HA )    4.6 2.6 1.4 
assign (resid  35 and name HG2# )  (resid  37 and name   HA )    3.4 3.4 2.6 
assign (resid  19 and name  HD2 )  (resid  19 and name  HE1 )    3.4 1.4 1.4 
assign (resid  27 and name  HG1 )  (resid  24 and name  HB1 )    3.4 1.5 1.5 
assign (resid  22 and name HG1# )  (resid  22 and name   HB )    2.6 0.9 0.9 
assign (resid  22 and name HG2# )  (resid  22 and name   HB )    2.7 0.9 0.9 
assign (resid  26 and name  HB2 )  (resid  26 and name  HG1 )    2.9 1.1 1.1 
assign (resid  26 and name  HB1 )  (resid  26 and name  HG2 )    2.2 0.6 0.6 
assign (resid  26 and name  HB2 )  (resid  26 and name  HB1 )    1.8 0.4 0.4 
assign (resid  27 and name  HB1 )  (resid  27 and name  HG1 )    2.4 0.7 0.7 
assign (resid  27 and name  HB2 )  (resid  27 and name  HG2 )    2.7 0.9 0.9 
assign (resid  27 and name  HB2 )  (resid  27 and name  HB1 )    1.6 0.3 0.6 
assign (resid  28 and name  HB2 )  (resid  28 and name  HB1 )    1.6 0.3 0.6 
assign (resid  28 and name  HB2 )  (resid  28 and name  HG1 )    2.3 0.7 0.7 
assign (resid  28 and name  HB1 )  (resid  28 and name  HG2 )    2.3 0.6 0.6 
assign (resid  19 and name  HG2 )  (resid  19 and name  HD1 )    2.3 0.6 0.6 
assign (resid  19 and name  HG2 )  (resid  19 and name  HB2 )    2.6 0.8 0.8 
assign (resid  22 and name HG2# )  (resid  22 and name HG1# )    1.7 0.3 0.5 
assign (resid  31 and name   HG )  (resid  31 and name HD2# )    2.2 0.6 0.6 
assign (resid  31 and name   HG )  (resid  31 and name HD1# )    2.5 0.8 0.8 
assign (resid  31 and name  HB2 )  (resid  31 and name HD1# )    2.7 0.9 0.9 
assign (resid  31 and name  HB1 )  (resid  31 and name HD2# )    2.7 0.9 0.9 
assign (resid  31 and name  HB2 )  (resid  31 and name   HG )    2.0 0.5 0.5 
assign (resid  35 and name   HB )  (resid  35 and name HG12 )    2.9 1.0 1.0 
assign (resid  35 and name HG11 )  (resid  35 and name HG12 )    1.9 0.5 0.5 
assign (resid  35 and name   HB )  (resid  35 and name HG11 )    2.5 0.8 0.8 
assign (resid  35 and name HD1# )  (resid  35 and name HG11 )    2.3 0.7 0.7 
assign (resid  35 and name HD1# )  (resid  35 and name HG12 )    2.4 0.7 0.7 
assign (resid  35 and name HG2# )  (resid  35 and name   HB )    2.5 0.8 0.8 
assign (resid  35 and name HG12 )  (resid  35 and name   HA )    2.8 1.0 1.0 
assign (resid  44 and name  HB1 )  (resid  44 and name  HB2 )    1.8 0.4 0.4 
assign (resid  44 and name  HB1 )  (resid  44 and name  HG1 )    2.1 0.6 0.6 
assign (resid  44 and name  HG1 )  (resid  44 and name  HB2 )    2.0 2.0 4.0 
assign (resid  44 and name  HG2 )  (resid  44 and name  HB2 )    1.9 0.4 0.4 
assign (resid  44 and name  HG1 )  (resid  44 and name  HG2 )    1.2 0.2 1.0 
assign (resid  43 and name  HB# )  (resid  44 and name  HG2 )    4.1 2.1 1.9 
assign (resid  23 and name   HN )  (resid  19 and name   HA )    2.8 1.0 1.0 
assign (resid  25 and name   HN )  (resid  21 and name   HA )    4.3 2.3 1.7 
assign (resid  27 and name   HN )  (resid  23 and name   HA )    3.3 3.3 2.7 
assign (resid  28 and name   HN )  (resid  24 and name   HA )    4.2 2.2 1.8 
assign (resid  29 and name   HN )  (resid  25 and name   HA )    5.4 3.6 0.6 
assign (resid  30 and name   HN )  (resid  26 and name   HA )    3.4 1.4 1.4 
assign (resid  31 and name   HN )  (resid  27 and name   HA )    3.9 1.9 1.9 
assign (resid  32 and name   HN )  (resid  28 and name   HA )    2.8 2.8 3.2 
assign (resid  36 and name   HN )  (resid  34 and name  HA1 )    3.7 1.7 1.7 
assign (resid  39 and name   HN )  (resid  35 and name   HA )    2.9 2.9 3.1 
assign (resid  41 and name   HN )  (resid  41 and name   HA )    3.0 1.1 1.1 
assign (resid  42 and name   HN )  (resid  38 and name  HA2 )    6.0 4.8 0.0 
assign (resid  43 and name   HN )  (resid  39 and name   HA )    3.6 3.6 2.4 
assign (resid  22 and name   HB )  (resid  19 and name   HA )    3.7 1.7 1.7 
assign (resid  23 and name  HB1 )  (resid  20 and name   HA )    6.0 5.5 0.0 
assign (resid  25 and name  HB2 )  (resid  22 and name   HA )    3.5 1.5 1.5 
assign (resid  26 and name  HB1 )  (resid  23 and name   HA )    4.1 2.1 1.9 
assign (resid  27 and name  HG2 )  (resid  24 and name   HA )    4.4 2.5 1.6 
assign (resid  28 and name  HG1 )  (resid  25 and name   HA )    3.5 1.5 1.5 
assign (resid  29 and name  HB2 )  (resid  26 and name   HA )    3.7 1.7 1.7 
assign (resid  31 and name   HG )  (resid  28 and name   HA )    3.4 1.4 1.4 
assign (resid  31 and name HD2# )  (resid  28 and name   HA )    3.5 1.6 1.6 
assign (resid  32 and name  HB2 )  (resid  29 and name   HA )    3.8 1.8 1.8 
assign (resid  33 and name  HB1 )  (resid  30 and name   HA )    4.2 2.2 1.8 
assign (resid  33 and name  HB2 )  (resid  30 and name   HA )    3.9 1.9 1.9 
assign (resid  35 and name HG12 )  (resid  32 and name   HA )    3.8 1.8 1.8 
assign (resid  35 and name HD1# )  (resid  32 and name   HA )    4.0 2.0 2.0 
assign (resid  40 and name   HB )  (resid  37 and name   HA )    2.8 2.8 3.2 
assign (resid  38 and name  HA1 )  (resid  37 and name   HA )    3.9 1.9 1.9 
assign (resid  38 and name  HA1 )  (resid  41 and name   HA )    3.9 1.9 1.9 
assign (resid  43 and name  HB# )  (resid  40 and name   HB )    2.6 2.6 3.4 
assign (resid  44 and name  HG2 )  (resid  41 and name   HA )    4.0 2.0 2.0 
assign (resid  21 and name   HN )  (resid  19 and name   HN )    2.0 0.5 0.5 
assign (resid  22 and name   HN )  (resid  20 and name   HN )    4.3 2.3 1.7 
assign (resid  21 and name   HN )  (resid  23 and name   HN )    3.6 1.6 1.6 
assign (resid  25 and name   HN )  (resid  23 and name   HN )    4.8 2.9 1.2 
assign (resid  26 and name   HN )  (resid  24 and name   HN )    5.6 3.9 0.4 
assign (resid  25 and name   HN )  (resid  27 and name   HN )    4.0 2.0 2.0 
assign (resid  28 and name   HN )  (resid  26 and name   HN )    5.4 3.6 0.6 
assign (resid  27 and name   HN )  (resid  29 and name   HN )    4.3 2.3 1.7 
assign (resid  30 and name   HN )  (resid  28 and name   HN )    5.0 3.2 1.0 
assign (resid  31 and name   HN )  (resid  29 and name   HN )    3.8 1.8 1.8 
assign (resid  32 and name   HN )  (resid  30 and name   HN )    3.2 1.3 1.3 
assign (resid  33 and name   HN )  (resid  31 and name   HN )    4.4 2.4 1.6 
assign (resid  32 and name   HN )  (resid  34 and name   HN )    4.5 2.6 1.5 
assign (resid  34 and name   HN )  (resid  36 and name   HN )    4.5 2.6 1.5 
assign (resid  40 and name   HN )  (resid  38 and name   HN )    4.4 2.4 1.6 
assign (resid  41 and name   HN )  (resid  39 and name   HN )    4.8 2.9 1.2 
assign (resid  40 and name   HN )  (resid  42 and name   HN )    4.1 2.1 1.9 
assign (resid  41 and name   HN )  (resid  43 and name   HN )    4.6 2.6 1.4 
assign (resid  21 and name   HN )  (resid  19 and name   HA )    3.2 1.3 1.3 
assign (resid  22 and name   HN )  (resid  20 and name   HA )    3.4 1.5 1.5 
assign (resid  23 and name   HN )  (resid  21 and name   HA )    5.0 3.1 1.0 
assign (resid  24 and name   HN )  (resid  22 and name   HA )    4.1 2.1 1.9 
assign (resid  25 and name   HN )  (resid  23 and name   HA )    4.7 2.8 1.3 
assign (resid  26 and name   HN )  (resid  24 and name   HA )    3.2 1.3 1.3 
assign (resid  27 and name   HN )  (resid  25 and name   HA )    4.1 2.1 1.9 
assign (resid  28 and name   HN )  (resid  26 and name   HA )    2.6 0.9 0.9 
assign (resid  29 and name   HN )  (resid  27 and name   HA )    4.2 2.2 1.8 
assign (resid  30 and name   HN )  (resid  28 and name   HA )    3.3 1.4 1.4 
assign (resid  31 and name   HN )  (resid  29 and name  HB1 )    3.5 1.5 1.5 
assign (resid  31 and name   HN )  (resid  29 and name   HA )    4.0 2.0 2.0 
assign (resid  32 and name   HN )  (resid  30 and name   HA )    3.0 1.1 1.1 
assign (resid  35 and name   HN )  (resid  33 and name   HA )    5.2 3.3 0.8 
assign (resid  35 and name   HN )  (resid  33 and name  HB1 )    4.6 2.7 1.4 
assign (resid  37 and name   HN )  (resid  35 and name   HA )    3.8 1.8 1.8 
assign (resid  38 and name   HN )  (resid  36 and name   HA )    4.1 2.1 1.9 
assign (resid  40 and name   HN )  (resid  38 and name  HA1 )    4.4 2.5 1.6 
assign (resid  41 and name   HN )  (resid  39 and name   HA )    4.4 2.4 1.6 
assign (resid  42 and name   HN )  (resid  40 and name   HA )    3.7 1.7 1.7 
assign (resid  43 and name   HN )  (resid  41 and name   HB )    5.0 3.2 1.0 

!remark phi angle coupling constants

  !!    K19
 assign (resid 18 and name c ) (resid 19 and name n ) 
        (resid 19 and name ca) (resid 19 and name c )  1.0  -100 80 2  !! 
  !!    A20
 assign (resid 19 and name c ) (resid 20 and name n ) 
        (resid 20 and name ca) (resid 20 and name c )  1.0  -100 80 2  !!
  !!    A21
 assign (resid 20 and name c ) (resid 21 and name n )
        (resid 21 and name ca) (resid 21 and name c )  1.0  -100 80 2  !!
  !!    V22
 assign (resid 21 and name c ) (resid 22 and name n ) 
        (resid 22 and name ca) (resid 22 and name c )  1.0  -100 80 2  !!
  !!    S23
 assign (resid 22 and name c ) (resid 23 and name n ) 
        (resid 23 and name ca) (resid 23 and name c )  1.0  -100 80 2  !!
  !!    H24
 assign (resid 23 and name c ) (resid 24 and name n )
        (resid 24 and name ca) (resid 24 and name c )  1.0  -100 80 2  !!
  !!    W25
 assign (resid 24 and name c ) (resid 25 and name n ) 
        (resid 25 and name ca) (resid 25 and name c )  1.0  -100 80 2  !!
  !!    Q26
 assign (resid 25 and name c ) (resid 26 and name n )
        (resid 26 and name ca) (resid 26 and name c )  1.0  -100 80 2  !!
  !!    Q27
 assign (resid 26 and name c ) (resid 27 and name n ) 
        (resid 27 and name ca) (resid 27 and name c )  1.0  -100 80 2  !!
  !!    Q28
 assign (resid 27 and name c ) (resid 28 and name n ) 
        (resid 28 and name ca) (resid 28 and name c )  1.0  -100 80 2  !! 
  !!    S29
 assign (resid 28 and name c ) (resid 29 and name n ) 
        (resid 29 and name ca) (resid 29 and name c )  1.0  -100 80 2  !!
  !!    Y30
 assign (resid 29 and name c ) (resid 30 and name n ) 
        (resid 30 and name ca) (resid 30 and name c )  1.0  -100 80 2  !!
  !!    L31
 assign (resid 30 and name c ) (resid 31 and name n ) 
        (resid 31 and name ca) (resid 31 and name c )  1.0  -100 80 2  !!
  !!    D32
 assign (resid 31 and name c ) (resid 32 and name n ) 
        (resid 32 and name ca) (resid 32 and name c )  1.0  -100 80 2  !!
  !!    SEP33
 assign (resid 32 and name c ) (resid 33 and name n ) 
        (resid 33 and name ca) (resid 33 and name c )  1.0  -100 80 2  !!
  !!    I35
 assign (resid 34 and name c ) (resid 35 and name n ) 
        (resid 35 and name ca) (resid 35 and name c )  1.0  -100 80 2  !!
  !!    H36
 assign (resid 35 and name c ) (resid 36 and name n ) 
        (resid 36 and name ca) (resid 36 and name c )  1.0  -100 80 2  !!
  !!    SEP37
 assign (resid 36 and name c ) (resid 37 and name n ) 
        (resid 37 and name ca) (resid 37 and name c )  1.0  -100 80 2  !!
  !!    A39
 assign (resid 38 and name c ) (resid 39 and name n )
        (resid 39 and name ca) (resid 39 and name c )  1.0  -100 80 2  !!
  !!    T40
 assign (resid 39 and name c ) (resid 40 and name n )
        (resid 40 and name ca) (resid 40 and name c )  1.0  -100 80 2  !!
  !!    T41
 assign (resid 40 and name c ) (resid 41 and name n )
        (resid 41 and name ca) (resid 41 and name c )  1.0  -100 80 2  !!
  !!    T42
 assign (resid 41 and name c ) (resid 42 and name n ) 
        (resid 42 and name ca) (resid 42 and name c )  1.0  -100 80 2  !!
  !!    A43
 assign (resid 42 and name c ) (resid 43 and name n ) 
        (resid 43 and name ca) (resid 43 and name c )  1.0  -100 80 2  !!


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE  18          1HA       ACE  18 -18.666   4.266   1.037
    2   2H    ACE  18          2HA       ACE  18 -17.115   4.963   0.763
    3   3H    ACE  18          3HA       ACE  18 -17.313   3.764   1.984
    4    H    LYS  19           H        LYS  19 -15.770   4.013  -0.739
    5    HA   LYS  19           HA       LYS  19 -15.851   1.237  -1.395
    6   1HB   LYS  19          2HB       LYS  19 -17.862   1.992  -2.604
    7   2HB   LYS  19          1HB       LYS  19 -16.897   3.187  -3.459
    8   1HG   LYS  19          2HG       LYS  19 -17.264   1.321  -4.905
    9   2HG   LYS  19          1HG       LYS  19 -15.564   1.336  -4.436
   10   1HD   LYS  19          2HD       LYS  19 -16.356  -0.925  -4.331
   11   2HD   LYS  19          1HD       LYS  19 -16.102  -0.353  -2.682
   12   1HE   LYS  19          2HE       LYS  19 -18.181  -1.583  -2.818
   13   2HE   LYS  19          1HE       LYS  19 -18.511   0.118  -2.497
   14   1HZ   LYS  19          1HZ       LYS  19 -18.701  -1.210  -5.148
   15   2HZ   LYS  19          2HZ       LYS  19 -19.018   0.423  -4.841
   16   3HZ   LYS  19          3HZ       LYS  19 -20.009  -0.770  -4.167
   17    H    ALA  20           H        ALA  20 -14.896   4.495  -2.363
   18    HA   ALA  20           HA       ALA  20 -12.603   3.594  -3.843
   19   1HB   ALA  20          1HB       ALA  20 -12.076   5.951  -4.090
   20   2HB   ALA  20          2HB       ALA  20 -13.293   6.369  -2.884
   21   3HB   ALA  20          3HB       ALA  20 -13.784   5.669  -4.426
   22    H    ALA  21           H        ALA  21 -13.290   3.923  -0.585
   23    HA   ALA  21           HA       ALA  21 -10.425   3.934   0.074
   24   1HB   ALA  21          1HB       ALA  21 -11.342   6.137   0.608
   25   2HB   ALA  21          2HB       ALA  21 -10.869   5.269   2.068
   26   3HB   ALA  21          3HB       ALA  21 -12.571   5.383   1.622
   27    H    VAL  22           H        VAL  22 -12.945   2.045  -0.091
   28    HA   VAL  22           HA       VAL  22 -12.465   0.733   2.506
   29    HB   VAL  22           HB       VAL  22 -14.939   0.426   0.801
   30   1HG1  VAL  22          1HG1      VAL  22 -14.514  -1.455   2.270
   31   2HG1  VAL  22          2HG1      VAL  22 -15.896  -0.531   2.857
   32   3HG1  VAL  22          3HG1      VAL  22 -14.328  -0.368   3.647
   33   1HG2  VAL  22          1HG2      VAL  22 -14.550   2.154   3.243
   34   2HG2  VAL  22          2HG2      VAL  22 -16.070   1.890   2.389
   35   3HG2  VAL  22          3HG2      VAL  22 -14.745   2.735   1.589
   36    H    SER  23           H        SER  23 -12.141   0.505  -0.854
   37    HA   SER  23           HA       SER  23 -11.412  -2.331  -0.605
   38   1HB   SER  23          2HB       SER  23 -12.965  -1.088  -2.884
   39   2HB   SER  23          1HB       SER  23 -12.319  -2.728  -2.886
   40    HG   SER  23           HG       SER  23 -14.470  -2.771  -2.234
   41    H    HIS  24           H        HIS  24 -10.260   0.617  -1.044
   42    HA   HIS  24           HA       HIS  24  -8.307  -0.193  -3.094
   43   1HB   HIS  24          2HB       HIS  24  -9.289   2.547  -2.293
   44   2HB   HIS  24          1HB       HIS  24  -7.870   2.295  -3.304
   45    HD1  HIS  24           1HD      HIS  24  -8.356   2.334  -5.751
   46    HD2  HIS  24           2HD      HIS  24 -11.670   1.226  -3.508
   47    HE1  HIS  24           1HE      HIS  24 -10.260   2.054  -7.391
   48    H    TRP  25           H        TRP  25  -8.573  -0.302   0.057
   49    HA   TRP  25           HA       TRP  25  -5.992   0.916   0.702
   50   1HB   TRP  25          2HB       TRP  25  -6.622   0.323   3.078
   51   2HB   TRP  25          1HB       TRP  25  -7.663   1.501   2.290
   52    HD1  TRP  25           HD       TRP  25  -8.404  -2.023   1.230
   53    HE1  TRP  25           1HE      TRP  25 -10.564  -2.829   2.373
   54    HE3  TRP  25           3HE      TRP  25  -8.970   1.746   4.628
   55    HZ2  TRP  25           2HZ      TRP  25 -12.279  -1.978   4.452
   56    HZ3  TRP  25           3HZ      TRP  25 -10.889   1.679   6.158
   57    HH2  TRP  25           HH       TRP  25 -12.513  -0.145   6.072
   58    H    GLN  26           H        GLN  26  -6.923  -1.879  -0.576
   59    HA   GLN  26           HA       GLN  26  -5.189  -3.596   1.048
   60   1HB   GLN  26          2HB       GLN  26  -7.089  -4.253  -1.209
   61   2HB   GLN  26          1HB       GLN  26  -6.105  -5.436  -0.359
   62   1HG   GLN  26          2HG       GLN  26  -7.462  -5.478   1.419
   63   2HG   GLN  26          1HG       GLN  26  -7.754  -3.741   1.369
   64   1HE2  GLN  26          1HE2      GLN  26  -9.374  -2.934   0.005
   65   2HE2  GLN  26          2HE2      GLN  26 -10.657  -3.942  -0.565
   66    H    GLN  27           H        GLN  27  -5.622  -2.459  -2.275
   67    HA   GLN  27           HA       GLN  27  -3.189  -3.730  -3.163
   68   1HB   GLN  27          2HB       GLN  27  -3.661  -2.533  -5.314
   69   2HB   GLN  27          1HB       GLN  27  -4.942  -3.604  -4.774
   70   1HG   GLN  27          2HG       GLN  27  -5.987  -1.662  -5.591
   71   2HG   GLN  27          1HG       GLN  27  -6.099  -1.577  -3.836
   72   1HE2  GLN  27          1HE2      GLN  27  -4.958  -0.007  -2.735
   73   2HE2  GLN  27          2HE2      GLN  27  -4.210   1.332  -3.529
   74    H    GLN  28           H        GLN  28  -3.159  -1.634  -1.018
   75    HA   GLN  28           HA       GLN  28  -0.971  -0.072  -2.161
   76   1HB   GLN  28          2HB       GLN  28  -1.790   2.005  -1.165
   77   2HB   GLN  28          1HB       GLN  28  -2.942   1.372  -2.331
   78   1HG   GLN  28          2HG       GLN  28  -4.302   2.025  -0.594
   79   2HG   GLN  28          1HG       GLN  28  -4.084   0.306  -0.271
   80   1HE2  GLN  28          1HE2      GLN  28  -4.528   0.556   1.913
   81   2HE2  GLN  28          2HE2      GLN  28  -3.413   1.296   3.005
   82    H    SER  29           H        SER  29  -2.451  -1.708   0.448
   83    HA   SER  29           HA       SER  29  -0.545  -0.712   2.414
   84   1HB   SER  29          2HB       SER  29  -2.873  -1.009   3.120
   85   2HB   SER  29          1HB       SER  29  -2.792  -2.719   2.695
   86    HG   SER  29           HG       SER  29  -1.777  -3.113   4.496
   87    H    TYR  30           H        TYR  30  -0.536  -3.040   0.059
   88    HA   TYR  30           HA       TYR  30   1.038  -4.948   1.626
   89   1HB   TYR  30          2HB       TYR  30   0.679  -6.531  -0.075
   90   2HB   TYR  30          1HB       TYR  30  -0.849  -5.668   0.049
   91    HD1  TYR  30           1HD      TYR  30   1.593  -6.869  -2.162
   92    HD2  TYR  30           2HD      TYR  30  -1.087  -3.612  -1.609
   93    HE1  TYR  30           1HE      TYR  30   1.692  -6.388  -4.571
   94    HE2  TYR  30           2HE      TYR  30  -0.996  -3.123  -4.017
   95    HH   TYR  30           HH       TYR  30   0.325  -5.273  -6.283
   96    H    LEU  31           H        LEU  31   1.549  -2.221  -0.152
   97    HA   LEU  31           HA       LEU  31   3.975  -3.068  -1.485
   98   1HB   LEU  31          2HB       LEU  31   2.725  -0.342  -1.149
   99   2HB   LEU  31          1HB       LEU  31   4.166  -0.662  -2.096
  100    HG   LEU  31           HG       LEU  31   1.420  -1.788  -2.659
  101   1HD1  LEU  31          1HD1      LEU  31   1.447  -0.301  -4.596
  102   2HD1  LEU  31          2HD1      LEU  31   2.992   0.364  -4.067
  103   3HD1  LEU  31          3HD1      LEU  31   1.546   0.607  -3.088
  104   1HD2  LEU  31          1HD2      LEU  31   4.020  -2.013  -4.168
  105   2HD2  LEU  31          2HD2      LEU  31   2.447  -2.512  -4.788
  106   3HD2  LEU  31          3HD2      LEU  31   3.137  -3.321  -3.380
  107    H    ASP  32           H        ASP  32   3.157  -2.221   1.623
  108    HA   ASP  32           HA       ASP  32   5.863  -1.215   2.206
  109   1HB   ASP  32          2HB       ASP  32   3.327  -0.892   3.828
  110   2HB   ASP  32          1HB       ASP  32   4.911  -0.266   4.272
  111    H    SEP  33           H        SEP  33   4.594  -4.033   1.987
  112    HA   SEP  33           HA       SEP  33   4.586  -5.246   4.504
  113   1HB   SEP  33          1HB       SEP  33   5.319  -6.427   1.816
  114   2HB   SEP  33          2HB       SEP  33   4.971  -7.365   3.268
  115    H    GLY  34           H        GLY  34   7.236  -4.662   2.236
  116   1HA   GLY  34          2HA       GLY  34   9.327  -4.140   3.689
  117   2HA   GLY  34          1HA       GLY  34   9.127  -5.820   4.164
  118    H    ILE  35           H        ILE  35   9.064  -4.000   1.095
  119    HA   ILE  35           HA       ILE  35  10.455  -6.178  -0.228
  120    HB   ILE  35           HB       ILE  35   9.552  -3.536  -1.383
  121   1HG1  ILE  35          2HG1      ILE  35   8.170  -6.227  -1.496
  122   2HG1  ILE  35          1HG1      ILE  35   7.696  -4.911  -0.426
  123   1HG2  ILE  35          1HG2      ILE  35   9.748  -4.673  -3.538
  124   2HG2  ILE  35          2HG2      ILE  35  10.333  -6.123  -2.724
  125   3HG2  ILE  35          3HG2      ILE  35  11.292  -4.644  -2.687
  126   1HD1  ILE  35          1HD1      ILE  35   7.661  -4.862  -3.434
  127   2HD1  ILE  35          2HD1      ILE  35   7.230  -3.511  -2.384
  128   3HD1  ILE  35          3HD1      ILE  35   6.264  -4.986  -2.366
  129    H    HIS  36           H        HIS  36  12.506  -6.110   0.704
  130    HA   HIS  36           HA       HIS  36  14.683  -5.504   0.931
  131   1HB   HIS  36          2HB       HIS  36  14.053  -3.849  -1.520
  132   2HB   HIS  36          1HB       HIS  36  15.675  -4.163  -0.910
  133    HD1  HIS  36           1HD      HIS  36  16.613  -6.587  -1.249
  134    HD2  HIS  36           2HD      HIS  36  12.851  -5.930  -2.883
  135    HE1  HIS  36           1HE      HIS  36  16.150  -8.549  -2.775
  136    H    SEP  37           H        SEP  37  12.344  -3.694   1.912
  137    HA   SEP  37           HA       SEP  37  12.104  -1.820   3.170
  138   1HB   SEP  37          1HB       SEP  37  14.938  -2.601   3.547
  139   2HB   SEP  37          2HB       SEP  37  14.506  -0.967   4.049
  140    H    GLY  38           H        GLY  38  12.976  -1.703   0.202
  141   1HA   GLY  38          2HA       GLY  38  14.014   1.041   0.135
  142   2HA   GLY  38          1HA       GLY  38  13.939  -0.065  -1.228
  143    H    ALA  39           H        ALA  39  11.074  -0.290   0.409
  144    HA   ALA  39           HA       ALA  39   9.708   1.297  -1.607
  145   1HB   ALA  39          1HB       ALA  39   8.926  -0.973  -1.118
  146   2HB   ALA  39          2HB       ALA  39   7.678   0.229  -0.789
  147   3HB   ALA  39          3HB       ALA  39   8.579  -0.494   0.544
  148    H    THR  40           H        THR  40  11.202   2.323   0.907
  149    HA   THR  40           HA       THR  40   9.057   4.152   1.762
  150    HB   THR  40           HB       THR  40   9.484   2.643   3.610
  151    HG1  THR  40           1HG      THR  40   9.134   4.793   4.215
  152   1HG2  THR  40          1HG2      THR  40  11.719   2.541   4.668
  153   2HG2  THR  40          2HG2      THR  40  12.372   3.477   3.324
  154   3HG2  THR  40          3HG2      THR  40  11.706   1.869   3.037
  155    H    THR  41           H        THR  41  11.614   4.050  -0.087
  156    HA   THR  41           HA       THR  41  12.837   6.535   0.905
  157    HB   THR  41           HB       THR  41  13.937   4.649  -1.186
  158    HG1  THR  41           1HG      THR  41  15.137   3.761   0.430
  159   1HG2  THR  41          1HG2      THR  41  14.760   6.943  -1.386
  160   2HG2  THR  41          2HG2      THR  41  16.036   5.869  -0.812
  161   3HG2  THR  41          3HG2      THR  41  15.208   6.939   0.320
  162    H    THR  42           H        THR  42  11.110   5.082  -1.743
  163    HA   THR  42           HA       THR  42  11.206   7.642  -3.201
  164    HB   THR  42           HB       THR  42  12.178   5.846  -4.519
  165    HG1  THR  42           1HG      THR  42  11.166   7.085  -5.949
  166   1HG2  THR  42          1HG2      THR  42  11.061   3.950  -3.453
  167   2HG2  THR  42          2HG2      THR  42  10.848   3.904  -5.203
  168   3HG2  THR  42          3HG2      THR  42   9.526   4.443  -4.168
  169    H    ALA  43           H        ALA  43   9.280   5.770  -1.272
  170    HA   ALA  43           HA       ALA  43   6.777   6.235  -2.641
  171   1HB   ALA  43          1HB       ALA  43   7.143   4.178  -1.345
  172   2HB   ALA  43          2HB       ALA  43   5.740   5.088  -0.782
  173   3HB   ALA  43          3HB       ALA  43   7.249   5.142   0.128
  174    HA   PRO  44           HA       PRO  44   6.150   9.224   1.145
  175   1HB   PRO  44          2HB       PRO  44   8.437  10.172   2.302
  176   2HB   PRO  44          1HB       PRO  44   7.531   8.785   2.917
  177   1HG   PRO  44          2HG       PRO  44   9.986   8.842   1.211
  178   2HG   PRO  44          1HG       PRO  44   9.603   7.793   2.589
  179   1HD   PRO  44          2HD       PRO  44   9.370   6.948   0.043
  180   2HD   PRO  44          1HD       PRO  44   8.266   6.400   1.320
  181   1HN   NH2  45          1H        NH2  45   9.400  10.403   0.492
  182   2HN   NH2  45          2H        NH2  45   8.928  11.702  -0.544
  Start of MODEL    2
    1   1H    ACE  18          1HA       ACE  18 -16.658   5.705  -1.121
    2   2H    ACE  18          2HA       ACE  18 -16.043   4.761   0.181
    3   3H    ACE  18          3HA       ACE  18 -17.661   4.523  -0.360
    4    H    LYS  19           H        LYS  19 -14.771   4.920  -2.373
    5    HA   LYS  19           HA       LYS  19 -14.746   2.107  -3.112
    6   1HB   LYS  19          2HB       LYS  19 -15.352   4.329  -5.063
    7   2HB   LYS  19          1HB       LYS  19 -14.775   2.747  -5.567
    8   1HG   LYS  19          2HG       LYS  19 -16.741   1.707  -4.547
    9   2HG   LYS  19          1HG       LYS  19 -17.323   3.301  -4.061
   10   1HD   LYS  19          2HD       LYS  19 -17.493   3.981  -6.380
   11   2HD   LYS  19          1HD       LYS  19 -16.806   2.444  -6.907
   12   1HE   LYS  19          2HE       LYS  19 -19.237   2.467  -7.160
   13   2HE   LYS  19          1HE       LYS  19 -18.722   1.255  -5.986
   14   1HZ   LYS  19          1HZ       LYS  19 -20.639   2.480  -5.192
   15   2HZ   LYS  19          2HZ       LYS  19 -19.806   3.945  -5.339
   16   3HZ   LYS  19          3HZ       LYS  19 -19.298   2.795  -4.208
   17    H    ALA  20           H        ALA  20 -13.446   5.312  -3.963
   18    HA   ALA  20           HA       ALA  20 -10.903   4.239  -4.742
   19   1HB   ALA  20          1HB       ALA  20 -10.233   6.571  -5.014
   20   2HB   ALA  20          2HB       ALA  20 -11.721   7.096  -4.226
   21   3HB   ALA  20          3HB       ALA  20 -11.792   6.265  -5.780
   22    H    ALA  21           H        ALA  21 -12.317   4.702  -1.790
   23    HA   ALA  21           HA       ALA  21  -9.688   4.863  -0.475
   24   1HB   ALA  21          1HB       ALA  21 -12.189   6.237   0.497
   25   2HB   ALA  21          2HB       ALA  21 -10.818   7.032  -0.276
   26   3HB   ALA  21          3HB       ALA  21 -10.613   6.246   1.289
   27    H    VAL  22           H        VAL  22 -11.944   2.792  -1.150
   28    HA   VAL  22           HA       VAL  22 -11.905   1.547   1.518
   29    HB   VAL  22           HB       VAL  22 -14.205   1.373  -0.433
   30   1HG1  VAL  22          1HG1      VAL  22 -15.381   0.299   1.446
   31   2HG1  VAL  22          2HG1      VAL  22 -13.887   0.343   2.383
   32   3HG1  VAL  22          3HG1      VAL  22 -13.977  -0.627   0.913
   33   1HG2  VAL  22          1HG2      VAL  22 -13.943   2.940   2.130
   34   2HG2  VAL  22          2HG2      VAL  22 -15.443   2.718   1.229
   35   3HG2  VAL  22          3HG2      VAL  22 -14.098   3.600   0.502
   36    H    SER  23           H        SER  23 -11.520   1.233  -1.899
   37    HA   SER  23           HA       SER  23 -10.936  -1.636  -1.556
   38   1HB   SER  23          2HB       SER  23 -11.566  -2.001  -3.862
   39   2HB   SER  23          1HB       SER  23 -12.879  -1.145  -3.056
   40    HG   SER  23           HG       SER  23 -11.862  -0.418  -5.249
   41    H    HIS  24           H        HIS  24  -9.586   1.362  -2.071
   42    HA   HIS  24           HA       HIS  24  -7.327   0.268  -3.597
   43   1HB   HIS  24          2HB       HIS  24  -8.307   3.086  -3.185
   44   2HB   HIS  24          1HB       HIS  24  -6.705   2.740  -3.826
   45    HD1  HIS  24           1HD      HIS  24  -6.565   2.345  -6.307
   46    HD2  HIS  24           2HD      HIS  24 -10.441   2.021  -4.847
   47    HE1  HIS  24           1HE      HIS  24  -8.064   2.078  -8.326
   48    H    TRP  25           H        TRP  25  -8.078   0.329  -0.541
   49    HA   TRP  25           HA       TRP  25  -5.599   1.521   0.458
   50   1HB   TRP  25          2HB       TRP  25  -6.564   1.238   2.694
   51   2HB   TRP  25          1HB       TRP  25  -7.657   2.126   1.642
   52    HD1  TRP  25           HD       TRP  25  -8.179  -1.274   0.575
   53    HE1  TRP  25           1HE      TRP  25 -10.157  -2.376   1.802
   54    HE3  TRP  25           3HE      TRP  25  -8.689   2.046   4.423
   55    HZ2  TRP  25           2HZ      TRP  25 -11.727  -1.895   4.102
   56    HZ3  TRP  25           3HZ      TRP  25 -10.448   1.658   6.091
   57    HH2  TRP  25           HH       TRP  25 -11.938  -0.272   5.936
   58    H    GLN  26           H        GLN  26  -6.662  -1.400  -0.655
   59    HA   GLN  26           HA       GLN  26  -5.050  -3.000   1.190
   60   1HB   GLN  26          2HB       GLN  26  -7.354  -3.745   0.550
   61   2HB   GLN  26          1HB       GLN  26  -6.787  -3.929  -1.103
   62   1HG   GLN  26          2HG       GLN  26  -6.514  -6.062  -0.435
   63   2HG   GLN  26          1HG       GLN  26  -4.964  -5.435   0.118
   64   1HE2  GLN  26          1HE2      GLN  26  -6.233  -3.935   2.312
   65   2HE2  GLN  26          2HE2      GLN  26  -6.629  -5.112   3.511
   66    H    GLN  27           H        GLN  27  -5.091  -1.771  -2.060
   67    HA   GLN  27           HA       GLN  27  -2.945  -3.475  -2.962
   68   1HB   GLN  27          2HB       GLN  27  -3.031  -2.108  -5.019
   69   2HB   GLN  27          1HB       GLN  27  -4.597  -2.777  -4.579
   70   1HG   GLN  27          2HG       GLN  27  -5.168  -0.586  -3.549
   71   2HG   GLN  27          1HG       GLN  27  -3.655   0.052  -4.196
   72   1HE2  GLN  27          1HE2      GLN  27  -6.749  -1.341  -5.030
   73   2HE2  GLN  27          2HE2      GLN  27  -6.834  -0.685  -6.625
   74    H    GLN  28           H        GLN  28  -2.918  -1.168  -0.779
   75    HA   GLN  28           HA       GLN  28  -0.271  -0.169  -1.593
   76   1HB   GLN  28          2HB       GLN  28  -0.792   1.951  -0.418
   77   2HB   GLN  28          1HB       GLN  28  -1.836   1.665  -1.803
   78   1HG   GLN  28          2HG       GLN  28  -3.575   0.822  -0.251
   79   2HG   GLN  28          1HG       GLN  28  -2.532   1.275   1.097
   80   1HE2  GLN  28          1HE2      GLN  28  -4.007   2.750   1.905
   81   2HE2  GLN  28          2HE2      GLN  28  -4.328   4.261   1.131
   82    H    SER  29           H        SER  29  -2.164  -1.781   0.692
   83    HA   SER  29           HA       SER  29  -0.334  -1.249   2.903
   84   1HB   SER  29          2HB       SER  29  -2.910  -2.827   2.749
   85   2HB   SER  29          1HB       SER  29  -1.931  -2.682   4.208
   86    HG   SER  29           HG       SER  29  -3.713  -1.137   3.952
   87    H    TYR  30           H        TYR  30  -0.319  -3.240   0.304
   88    HA   TYR  30           HA       TYR  30   1.022  -5.403   1.794
   89   1HB   TYR  30          2HB       TYR  30   0.241  -6.988   0.289
   90   2HB   TYR  30          1HB       TYR  30  -1.124  -5.883   0.385
   91    HD1  TYR  30           1HD      TYR  30  -1.346  -4.117  -1.465
   92    HD2  TYR  30           2HD      TYR  30   1.230  -7.489  -1.765
   93    HE1  TYR  30           1HE      TYR  30  -1.296  -3.851  -3.911
   94    HE2  TYR  30           2HE      TYR  30   1.293  -7.230  -4.210
   95    HH   TYR  30           HH       TYR  30  -0.067  -6.238  -5.992
   96    H    LEU  31           H        LEU  31   1.694  -2.743   0.074
   97    HA   LEU  31           HA       LEU  31   3.782  -3.847  -1.617
   98   1HB   LEU  31          2HB       LEU  31   3.022  -0.977  -1.063
   99   2HB   LEU  31          1HB       LEU  31   4.182  -1.507  -2.266
  100    HG   LEU  31           HG       LEU  31   1.240  -2.184  -2.294
  101   1HD1  LEU  31          1HD1      LEU  31   1.606   0.186  -2.691
  102   2HD1  LEU  31          2HD1      LEU  31   1.114  -0.626  -4.177
  103   3HD1  LEU  31          3HD1      LEU  31   2.805  -0.191  -3.926
  104   1HD2  LEU  31          1HD2      LEU  31   3.422  -2.662  -4.321
  105   2HD2  LEU  31          2HD2      LEU  31   1.703  -2.964  -4.576
  106   3HD2  LEU  31          3HD2      LEU  31   2.591  -3.891  -3.367
  107    H    ASP  32           H        ASP  32   3.507  -3.185   1.585
  108    HA   ASP  32           HA       ASP  32   6.331  -2.395   1.851
  109   1HB   ASP  32          2HB       ASP  32   4.026  -2.090   3.786
  110   2HB   ASP  32          1HB       ASP  32   5.701  -1.710   4.175
  111    H    SEP  33           H        SEP  33   4.681  -5.098   1.662
  112    HA   SEP  33           HA       SEP  33   6.018  -6.409   3.935
  113   1HB   SEP  33          1HB       SEP  33   3.509  -7.084   2.416
  114   2HB   SEP  33          2HB       SEP  33   4.355  -8.301   3.369
  115    H    GLY  34           H        GLY  34   6.501  -5.805   0.784
  116   1HA   GLY  34          2HA       GLY  34   7.993  -8.319   0.424
  117   2HA   GLY  34          1HA       GLY  34   6.972  -7.713  -0.872
  118    H    ILE  35           H        ILE  35   7.552  -4.955  -0.561
  119    HA   ILE  35           HA       ILE  35  10.159  -4.906  -1.843
  120    HB   ILE  35           HB       ILE  35   8.306  -2.569  -1.367
  121   1HG1  ILE  35          2HG1      ILE  35   8.456  -4.374  -3.795
  122   2HG1  ILE  35          1HG1      ILE  35   7.163  -4.402  -2.600
  123   1HG2  ILE  35          1HG2      ILE  35  10.505  -3.009  -3.386
  124   2HG2  ILE  35          2HG2      ILE  35  10.620  -2.003  -1.942
  125   3HG2  ILE  35          3HG2      ILE  35   9.506  -1.563  -3.236
  126   1HD1  ILE  35          1HD1      ILE  35   6.474  -3.185  -4.565
  127   2HD1  ILE  35          2HD1      ILE  35   7.863  -2.109  -4.417
  128   3HD1  ILE  35          3HD1      ILE  35   6.596  -2.089  -3.189
  129    H    HIS  36           H        HIS  36  11.984  -4.094  -0.981
  130    HA   HIS  36           HA       HIS  36  12.088  -3.597   1.829
  131   1HB   HIS  36          2HB       HIS  36  14.280  -3.134  -0.197
  132   2HB   HIS  36          1HB       HIS  36  14.466  -3.390   1.534
  133    HD1  HIS  36           1HD      HIS  36  13.946  -5.880   2.393
  134    HD2  HIS  36           2HD      HIS  36  14.203  -5.378  -1.721
  135    HE1  HIS  36           1HE      HIS  36  14.201  -8.198   1.412
  136    H    SEP  37           H        SEP  37  10.929  -1.677  -0.466
  137    HA   SEP  37           HA       SEP  37  10.505   0.545  -0.648
  138   1HB   SEP  37          1HB       SEP  37  10.099   1.608   1.306
  139   2HB   SEP  37          2HB       SEP  37  10.531   0.064   2.039
  140    H    GLY  38           H        GLY  38  13.416  -0.738  -0.805
  141   1HA   GLY  38          2HA       GLY  38  14.627   1.762  -1.715
  142   2HA   GLY  38          1HA       GLY  38  15.491   0.853  -0.482
  143    H    ALA  39           H        ALA  39  13.661  -0.922  -2.793
  144    HA   ALA  39           HA       ALA  39  16.136  -1.994  -3.907
  145   1HB   ALA  39          1HB       ALA  39  14.751  -3.795  -4.773
  146   2HB   ALA  39          2HB       ALA  39  13.297  -2.955  -4.236
  147   3HB   ALA  39          3HB       ALA  39  14.454  -3.558  -3.050
  148    H    THR  40           H        THR  40  14.181   0.507  -4.641
  149    HA   THR  40           HA       THR  40  14.295   0.087  -7.544
  150    HB   THR  40           HB       THR  40  12.774   2.174  -5.972
  151    HG1  THR  40           1HG      THR  40  12.015  -0.080  -5.892
  152   1HG2  THR  40          1HG2      THR  40  12.774   1.536  -8.925
  153   2HG2  THR  40          2HG2      THR  40  13.386   3.009  -8.173
  154   3HG2  THR  40          3HG2      THR  40  11.660   2.646  -8.127
  155    H    THR  41           H        THR  41  14.989   2.527  -5.074
  156    HA   THR  41           HA       THR  41  17.379   3.348  -6.469
  157    HB   THR  41           HB       THR  41  15.358   5.516  -5.922
  158    HG1  THR  41           1HG      THR  41  15.110   5.390  -8.331
  159   1HG2  THR  41          1HG2      THR  41  16.738   6.784  -7.490
  160   2HG2  THR  41          2HG2      THR  41  17.769   5.374  -7.737
  161   3HG2  THR  41          3HG2      THR  41  17.717   6.162  -6.161
  162    H    THR  42           H        THR  42  16.878   2.118  -4.007
  163    HA   THR  42           HA       THR  42  17.331   2.223  -1.784
  164    HB   THR  42           HB       THR  42  19.201   3.604  -1.088
  165    HG1  THR  42           1HG      THR  42  19.552   5.460  -2.027
  166   1HG2  THR  42          1HG2      THR  42  20.875   2.900  -2.743
  167   2HG2  THR  42          2HG2      THR  42  19.582   2.536  -3.887
  168   3HG2  THR  42          3HG2      THR  42  19.723   1.611  -2.391
  169    H    ALA  43           H        ALA  43  15.063   3.798  -2.807
  170    HA   ALA  43           HA       ALA  43  14.560   5.286  -0.390
  171   1HB   ALA  43          1HB       ALA  43  14.087   7.419  -1.413
  172   2HB   ALA  43          2HB       ALA  43  14.512   6.786  -3.001
  173   3HB   ALA  43          3HB       ALA  43  15.751   6.947  -1.758
  174    HA   PRO  44           HA       PRO  44  10.526   5.114  -3.155
  175   1HB   PRO  44          2HB       PRO  44  11.319   3.059  -5.135
  176   2HB   PRO  44          1HB       PRO  44  10.387   4.542  -5.363
  177   1HG   PRO  44          2HG       PRO  44  12.901   4.344  -6.235
  178   2HG   PRO  44          1HG       PRO  44  12.278   5.858  -5.554
  179   1HD   PRO  44          2HD       PRO  44  14.046   3.797  -4.295
  180   2HD   PRO  44          1HD       PRO  44  14.123   5.568  -4.186
  181   1HN   NH2  45          1H        NH2  45  11.773   1.919  -3.988
  182   2HN   NH2  45          2H        NH2  45  10.903   1.054  -2.772
  Start of MODEL    3
    1   1H    ACE  18          1HA       ACE  18 -16.836   6.293   0.985
    2   2H    ACE  18          2HA       ACE  18 -17.205   5.583   2.510
    3   3H    ACE  18          3HA       ACE  18 -18.468   5.896   1.381
    4    H    LYS  19           H        LYS  19 -15.801   4.854  -0.318
    5    HA   LYS  19           HA       LYS  19 -15.892   2.044   0.045
    6   1HB   LYS  19          2HB       LYS  19 -16.978   1.414  -2.063
    7   2HB   LYS  19          1HB       LYS  19 -18.089   2.267  -1.002
    8   1HG   LYS  19          2HG       LYS  19 -17.840   4.289  -2.294
    9   2HG   LYS  19          1HG       LYS  19 -16.617   3.522  -3.308
   10   1HD   LYS  19          2HD       LYS  19 -18.303   1.877  -4.044
   11   2HD   LYS  19          1HD       LYS  19 -19.517   2.721  -3.082
   12   1HE   LYS  19          2HE       LYS  19 -17.943   3.907  -5.366
   13   2HE   LYS  19          1HE       LYS  19 -19.614   3.355  -5.451
   14   1HZ   LYS  19          1HZ       LYS  19 -19.450   5.758  -5.154
   15   2HZ   LYS  19          2HZ       LYS  19 -18.623   5.537  -3.696
   16   3HZ   LYS  19          3HZ       LYS  19 -20.230   5.030  -3.842
   17    H    ALA  20           H        ALA  20 -15.171   4.780  -2.034
   18    HA   ALA  20           HA       ALA  20 -13.131   3.348  -3.496
   19   1HB   ALA  20          1HB       ALA  20 -12.751   5.449  -4.651
   20   2HB   ALA  20          2HB       ALA  20 -13.788   6.292  -3.500
   21   3HB   ALA  20          3HB       ALA  20 -14.477   5.088  -4.590
   22    H    ALA  21           H        ALA  21 -13.289   4.672  -0.471
   23    HA   ALA  21           HA       ALA  21 -10.368   5.034  -0.395
   24   1HB   ALA  21          1HB       ALA  21 -12.368   6.732   1.090
   25   2HB   ALA  21          2HB       ALA  21 -11.445   7.234  -0.326
   26   3HB   ALA  21          3HB       ALA  21 -10.613   6.864   1.185
   27    H    VAL  22           H        VAL  22 -12.701   3.061   0.495
   28    HA   VAL  22           HA       VAL  22 -11.579   2.571   3.178
   29    HB   VAL  22           HB       VAL  22 -14.323   1.739   2.233
   30   1HG1  VAL  22          1HG1      VAL  22 -14.736   1.356   4.620
   31   2HG1  VAL  22          2HG1      VAL  22 -13.066   1.800   4.974
   32   3HG1  VAL  22          3HG1      VAL  22 -13.412   0.360   4.018
   33   1HG2  VAL  22          1HG2      VAL  22 -15.201   3.564   3.602
   34   2HG2  VAL  22          2HG2      VAL  22 -14.173   4.176   2.305
   35   3HG2  VAL  22          3HG2      VAL  22 -13.556   4.094   3.956
   36    H    SER  23           H        SER  23 -12.150   1.326   0.032
   37    HA   SER  23           HA       SER  23 -11.235  -1.337   0.910
   38   1HB   SER  23          2HB       SER  23 -12.427  -2.295  -0.998
   39   2HB   SER  23          1HB       SER  23 -13.539  -1.373   0.012
   40    HG   SER  23           HG       SER  23 -13.973  -0.691  -2.004
   41    H    HIS  24           H        HIS  24 -10.056   1.344  -0.336
   42    HA   HIS  24           HA       HIS  24  -8.400  -0.027  -2.350
   43   1HB   HIS  24          2HB       HIS  24  -9.319   2.834  -2.157
   44   2HB   HIS  24          1HB       HIS  24  -7.948   2.371  -3.159
   45    HD1  HIS  24           1HD      HIS  24  -9.526   3.290  -5.158
   46    HD2  HIS  24           2HD      HIS  24 -10.757  -0.207  -3.283
   47    HE1  HIS  24           1HE      HIS  24 -11.222   2.217  -6.697
   48    H    TRP  25           H        TRP  25  -8.175   0.509   0.725
   49    HA   TRP  25           HA       TRP  25  -5.576   1.854   0.710
   50   1HB   TRP  25          2HB       TRP  25  -5.790   1.825   3.195
   51   2HB   TRP  25          1HB       TRP  25  -7.061   2.725   2.377
   52    HD1  TRP  25           HD       TRP  25  -7.788  -0.918   2.164
   53    HE1  TRP  25           1HE      TRP  25  -9.551  -1.571   3.921
   54    HE3  TRP  25           3HE      TRP  25  -7.745   3.347   4.973
   55    HZ2  TRP  25           2HZ      TRP  25 -10.766  -0.425   6.201
   56    HZ3  TRP  25           3HZ      TRP  25  -9.235   3.491   6.923
   57    HH2  TRP  25           HH       TRP  25 -10.717   1.644   7.524
   58    H    GLN  26           H        GLN  26  -6.793  -1.229   0.531
   59    HA   GLN  26           HA       GLN  26  -4.544  -2.433   1.962
   60   1HB   GLN  26          2HB       GLN  26  -5.777  -4.598   1.296
   61   2HB   GLN  26          1HB       GLN  26  -6.495  -3.576   2.531
   62   1HG   GLN  26          2HG       GLN  26  -8.231  -4.299   1.088
   63   2HG   GLN  26          1HG       GLN  26  -7.952  -2.589   0.772
   64   1HE2  GLN  26          1HE2      GLN  26  -5.737  -4.992  -0.386
   65   2HE2  GLN  26          2HE2      GLN  26  -6.167  -4.883  -2.055
   66    H    GLN  27           H        GLN  27  -5.606  -1.612  -1.168
   67    HA   GLN  27           HA       GLN  27  -3.949  -3.506  -2.580
   68   1HB   GLN  27          2HB       GLN  27  -4.689  -2.335  -4.586
   69   2HB   GLN  27          1HB       GLN  27  -6.065  -2.672  -3.544
   70   1HG   GLN  27          2HG       GLN  27  -5.786  -0.310  -2.661
   71   2HG   GLN  27          1HG       GLN  27  -4.690  -0.048  -4.017
   72   1HE2  GLN  27          1HE2      GLN  27  -7.545  -2.077  -4.095
   73   2HE2  GLN  27          2HE2      GLN  27  -8.443  -1.101  -5.203
   74    H    GLN  28           H        GLN  28  -2.986  -1.324  -0.624
   75    HA   GLN  28           HA       GLN  28  -0.766  -0.382  -2.304
   76   1HB   GLN  28          2HB       GLN  28  -0.798   1.752  -1.041
   77   2HB   GLN  28          1HB       GLN  28  -2.270   1.501  -1.972
   78   1HG   GLN  28          2HG       GLN  28  -3.436   0.769   0.033
   79   2HG   GLN  28          1HG       GLN  28  -1.961   0.972   0.975
   80   1HE2  GLN  28          1HE2      GLN  28  -4.613   2.556  -0.579
   81   2HE2  GLN  28          2HE2      GLN  28  -4.327   4.130   0.070
   82    H    SER  29           H        SER  29  -1.987  -1.368   0.811
   83    HA   SER  29           HA       SER  29   0.596  -1.165   2.101
   84   1HB   SER  29          2HB       SER  29  -2.098  -2.148   3.052
   85   2HB   SER  29          1HB       SER  29  -0.650  -2.156   4.060
   86    HG   SER  29           HG       SER  29  -2.179  -0.010   3.138
   87    H    TYR  30           H        TYR  30  -0.319  -3.193  -0.146
   88    HA   TYR  30           HA       TYR  30   0.807  -5.561   1.197
   89   1HB   TYR  30          2HB       TYR  30  -0.542  -6.975  -0.052
   90   2HB   TYR  30          1HB       TYR  30  -1.616  -5.603   0.203
   91    HD1  TYR  30           1HD      TYR  30   0.037  -7.673  -2.222
   92    HD2  TYR  30           2HD      TYR  30  -1.867  -3.908  -1.668
   93    HE1  TYR  30           1HE      TYR  30  -0.267  -7.475  -4.655
   94    HE2  TYR  30           2HE      TYR  30  -2.177  -3.701  -4.099
   95    HH   TYR  30           HH       TYR  30  -1.755  -6.286  -6.236
   96    H    LEU  31           H        LEU  31   1.413  -3.154  -1.014
   97    HA   LEU  31           HA       LEU  31   2.928  -4.599  -2.951
   98   1HB   LEU  31          2HB       LEU  31   3.058  -1.673  -2.215
   99   2HB   LEU  31          1HB       LEU  31   3.735  -2.398  -3.661
  100    HG   LEU  31           HG       LEU  31   0.790  -2.306  -2.999
  101   1HD1  LEU  31          1HD1      LEU  31   0.630  -0.611  -4.724
  102   2HD1  LEU  31          2HD1      LEU  31   2.374  -0.673  -4.977
  103   3HD1  LEU  31          3HD1      LEU  31   1.726  -0.082  -3.447
  104   1HD2  LEU  31          1HD2      LEU  31   2.241  -3.139  -5.510
  105   2HD2  LEU  31          2HD2      LEU  31   0.492  -3.033  -5.313
  106   3HD2  LEU  31          3HD2      LEU  31   1.414  -4.217  -4.386
  107    H    ASP  32           H        ASP  32   3.477  -3.798   0.248
  108    HA   ASP  32           HA       ASP  32   6.297  -3.355   0.157
  109   1HB   ASP  32          2HB       ASP  32   4.918  -2.551   2.028
  110   2HB   ASP  32          1HB       ASP  32   4.536  -4.214   2.465
  111    H    SEP  33           H        SEP  33   4.622  -6.016   1.810
  112    HA   SEP  33           HA       SEP  33   5.094  -8.220   2.049
  113   1HB   SEP  33          1HB       SEP  33   4.700  -8.724  -0.163
  114   2HB   SEP  33          2HB       SEP  33   5.978  -7.662  -0.747
  115    H    GLY  34           H        GLY  34   8.032  -7.467   0.201
  116   1HA   GLY  34          2HA       GLY  34   9.583  -8.082   2.640
  117   2HA   GLY  34          1HA       GLY  34  10.070  -8.609   1.036
  118    H    ILE  35           H        ILE  35   9.332  -6.093  -0.235
  119    HA   ILE  35           HA       ILE  35  11.541  -4.436   0.784
  120    HB   ILE  35           HB       ILE  35  11.594  -3.493  -1.571
  121   1HG1  ILE  35          2HG1      ILE  35  10.077  -6.037  -2.193
  122   2HG1  ILE  35          1HG1      ILE  35   9.363  -4.427  -2.225
  123   1HG2  ILE  35          1HG2      ILE  35  13.272  -5.025  -0.655
  124   2HG2  ILE  35          2HG2      ILE  35  13.014  -5.287  -2.380
  125   3HG2  ILE  35          3HG2      ILE  35  12.309  -6.397  -1.204
  126   1HD1  ILE  35          1HD1      ILE  35  10.926  -3.782  -3.993
  127   2HD1  ILE  35          2HD1      ILE  35   9.933  -5.164  -4.457
  128   3HD1  ILE  35          3HD1      ILE  35  11.611  -5.407  -3.971
  129    H    HIS  36           H        HIS  36  11.132  -2.455   1.426
  130    HA   HIS  36           HA       HIS  36   8.462  -1.478   1.577
  131   1HB   HIS  36          2HB       HIS  36  11.015   0.047   2.123
  132   2HB   HIS  36          1HB       HIS  36   9.408   0.410   2.742
  133    HD1  HIS  36           1HD      HIS  36   9.050  -0.370   5.083
  134    HD2  HIS  36           2HD      HIS  36  11.888  -2.658   3.084
  135    HE1  HIS  36           1HE      HIS  36   9.926  -2.043   6.765
  136    H    SEP  37           H        SEP  37  10.404  -1.616  -1.015
  137    HA   SEP  37           HA       SEP  37  10.481  -0.579  -3.034
  138   1HB   SEP  37          1HB       SEP  37   7.996  -0.726  -2.809
  139   2HB   SEP  37          2HB       SEP  37   8.003   0.891  -2.107
  140    H    GLY  38           H        GLY  38  11.478   0.728  -0.416
  141   1HA   GLY  38          2HA       GLY  38  11.702   3.497  -1.381
  142   2HA   GLY  38          1HA       GLY  38  12.026   2.958   0.259
  143    H    ALA  39           H        ALA  39  13.347   0.715  -1.765
  144    HA   ALA  39           HA       ALA  39  16.021   1.690  -1.262
  145   1HB   ALA  39          1HB       ALA  39  16.751  -0.459  -2.160
  146   2HB   ALA  39          2HB       ALA  39  15.098  -0.822  -2.653
  147   3HB   ALA  39          3HB       ALA  39  15.496  -0.674  -0.942
  148    H    THR  40           H        THR  40  13.989   2.761  -3.391
  149    HA   THR  40           HA       THR  40  15.859   2.727  -5.666
  150    HB   THR  40           HB       THR  40  12.901   3.358  -5.707
  151    HG1  THR  40           1HG      THR  40  12.607   1.291  -6.086
  152   1HG2  THR  40          1HG2      THR  40  14.134   4.515  -7.466
  153   2HG2  THR  40          2HG2      THR  40  13.155   3.219  -8.152
  154   3HG2  THR  40          3HG2      THR  40  14.893   2.999  -7.951
  155    H    THR  41           H        THR  41  13.571   4.812  -3.927
  156    HA   THR  41           HA       THR  41  15.403   7.052  -4.177
  157    HB   THR  41           HB       THR  41  12.556   7.471  -5.075
  158    HG1  THR  41           1HG      THR  41  13.202   6.242  -6.726
  159   1HG2  THR  41          1HG2      THR  41  15.114   9.031  -5.463
  160   2HG2  THR  41          2HG2      THR  41  13.773   9.462  -4.403
  161   3HG2  THR  41          3HG2      THR  41  13.550   9.464  -6.152
  162    H    THR  42           H        THR  42  14.385   5.403  -2.023
  163    HA   THR  42           HA       THR  42  13.686   5.629   0.130
  164    HB   THR  42           HB       THR  42  13.396   8.599  -0.270
  165    HG1  THR  42           1HG      THR  42  15.679   8.693   0.208
  166   1HG2  THR  42          1HG2      THR  42  12.739   7.669   1.899
  167   2HG2  THR  42          2HG2      THR  42  14.184   8.667   2.053
  168   3HG2  THR  42          3HG2      THR  42  14.322   6.910   2.059
  169    H    ALA  43           H        ALA  43  11.842   5.837  -2.393
  170    HA   ALA  43           HA       ALA  43   9.613   5.952  -2.855
  171   1HB   ALA  43          1HB       ALA  43   9.367   5.245   0.066
  172   2HB   ALA  43          2HB       ALA  43   9.624   4.099  -1.250
  173   3HB   ALA  43          3HB       ALA  43   8.127   5.028  -1.169
  174    HA   PRO  44           HA       PRO  44   9.198  10.253  -1.150
  175   1HB   PRO  44          2HB       PRO  44   8.712  11.433  -3.551
  176   2HB   PRO  44          1HB       PRO  44  10.340  11.168  -2.918
  177   1HG   PRO  44          2HG       PRO  44   8.808   9.575  -4.932
  178   2HG   PRO  44          1HG       PRO  44  10.519  10.044  -4.936
  179   1HD   PRO  44          2HD       PRO  44   9.678   7.569  -4.208
  180   2HD   PRO  44          1HD       PRO  44  11.121   8.336  -3.517
  181   1HN   NH2  45          1H        NH2  45   7.307  10.004  -4.103
  182   2HN   NH2  45          2H        NH2  45   5.758  10.002  -3.341
  Start of MODEL    4
    1   1H    ACE  18          1HA       ACE  18 -17.821  -2.571  -4.934
    2   2H    ACE  18          2HA       ACE  18 -17.665  -1.933  -6.527
    3   3H    ACE  18          3HA       ACE  18 -16.876  -1.153  -5.209
    4    H    LYS  19           H        LYS  19 -14.845  -1.380  -6.421
    5    HA   LYS  19           HA       LYS  19 -13.369  -3.713  -5.694
    6   1HB   LYS  19          2HB       LYS  19 -14.732  -4.115  -7.975
    7   2HB   LYS  19          1HB       LYS  19 -13.309  -3.326  -8.638
    8   1HG   LYS  19          2HG       LYS  19 -13.198  -5.738  -6.846
    9   2HG   LYS  19          1HG       LYS  19 -13.216  -5.817  -8.608
   10   1HD   LYS  19          2HD       LYS  19 -11.163  -4.451  -8.662
   11   2HD   LYS  19          1HD       LYS  19 -11.137  -4.452  -6.897
   12   1HE   LYS  19          2HE       LYS  19 -10.985  -6.895  -8.661
   13   2HE   LYS  19          1HE       LYS  19  -9.620  -6.136  -7.840
   14   1HZ   LYS  19          1HZ       LYS  19 -10.459  -8.050  -6.617
   15   2HZ   LYS  19          2HZ       LYS  19 -11.986  -7.332  -6.497
   16   3HZ   LYS  19          3HZ       LYS  19 -10.658  -6.628  -5.721
   17    H    ALA  20           H        ALA  20 -13.568  -0.786  -7.653
   18    HA   ALA  20           HA       ALA  20 -10.681  -0.400  -7.507
   19   1HB   ALA  20          1HB       ALA  20 -11.873   0.045  -9.621
   20   2HB   ALA  20          2HB       ALA  20 -11.023   1.464  -9.008
   21   3HB   ALA  20          3HB       ALA  20 -12.771   1.334  -8.818
   22    H    ALA  21           H        ALA  21 -13.064   0.047  -5.395
   23    HA   ALA  21           HA       ALA  21 -11.740   2.358  -4.171
   24   1HB   ALA  21          1HB       ALA  21 -13.734   3.211  -5.318
   25   2HB   ALA  21          2HB       ALA  21 -13.865   3.371  -3.567
   26   3HB   ALA  21          3HB       ALA  21 -14.734   2.083  -4.401
   27    H    VAL  22           H        VAL  22 -12.423  -0.753  -3.883
   28    HA   VAL  22           HA       VAL  22 -12.581  -0.618  -0.961
   29    HB   VAL  22           HB       VAL  22 -14.826  -1.164  -2.011
   30   1HG1  VAL  22          1HG1      VAL  22 -13.452  -3.773  -2.634
   31   2HG1  VAL  22          2HG1      VAL  22 -14.014  -2.590  -3.815
   32   3HG1  VAL  22          3HG1      VAL  22 -15.176  -3.442  -2.799
   33   1HG2  VAL  22          1HG2      VAL  22 -15.319  -2.940  -0.382
   34   2HG2  VAL  22          2HG2      VAL  22 -14.348  -1.645   0.319
   35   3HG2  VAL  22          3HG2      VAL  22 -13.589  -3.172  -0.129
   36    H    SER  23           H        SER  23 -10.973  -1.666  -3.654
   37    HA   SER  23           HA       SER  23  -9.573  -3.730  -2.101
   38   1HB   SER  23          2HB       SER  23 -11.039  -4.872  -3.708
   39   2HB   SER  23          1HB       SER  23 -10.315  -3.953  -5.028
   40    HG   SER  23           HG       SER  23  -9.507  -6.215  -4.379
   41    H    HIS  24           H        HIS  24  -9.374  -0.844  -3.656
   42    HA   HIS  24           HA       HIS  24  -6.723  -1.222  -4.789
   43   1HB   HIS  24          2HB       HIS  24  -6.912   0.986  -5.643
   44   2HB   HIS  24          1HB       HIS  24  -8.506   0.263  -5.831
   45    HD1  HIS  24           1HD      HIS  24  -7.378   3.410  -5.215
   46    HD2  HIS  24           2HD      HIS  24  -9.824   0.903  -2.981
   47    HE1  HIS  24           1HE      HIS  24  -8.716   4.908  -3.679
   48    H    TRP  25           H        TRP  25  -8.100  -0.426  -1.803
   49    HA   TRP  25           HA       TRP  25  -5.926   1.242  -0.890
   50   1HB   TRP  25          2HB       TRP  25  -7.092   1.106   1.318
   51   2HB   TRP  25          1HB       TRP  25  -8.095   1.727   0.014
   52    HD1  TRP  25           HD       TRP  25  -7.792  -2.023  -0.033
   53    HE1  TRP  25           1HE      TRP  25  -9.975  -3.068   0.843
   54    HE3  TRP  25           3HE      TRP  25 -10.016   2.187   1.818
   55    HZ2  TRP  25           2HZ      TRP  25 -12.332  -2.217   2.146
   56    HZ3  TRP  25           3HZ      TRP  25 -12.231   1.988   2.862
   57    HH2  TRP  25           HH       TRP  25 -13.368  -0.168   3.023
   58    H    GLN  26           H        GLN  26  -6.317  -2.005  -1.382
   59    HA   GLN  26           HA       GLN  26  -4.614  -2.809   0.858
   60   1HB   GLN  26          2HB       GLN  26  -6.256  -4.336  -1.150
   61   2HB   GLN  26          1HB       GLN  26  -5.027  -5.140  -0.183
   62   1HG   GLN  26          2HG       GLN  26  -7.053  -3.478   1.213
   63   2HG   GLN  26          1HG       GLN  26  -7.545  -5.042   0.570
   64   1HE2  GLN  26          1HE2      GLN  26  -4.303  -4.445   1.705
   65   2HE2  GLN  26          2HE2      GLN  26  -4.409  -5.420   3.126
   66    H    GLN  27           H        GLN  27  -4.386  -1.831  -2.338
   67    HA   GLN  27           HA       GLN  27  -2.152  -3.461  -3.107
   68   1HB   GLN  27          2HB       GLN  27  -3.367  -0.985  -4.331
   69   2HB   GLN  27          1HB       GLN  27  -2.034  -1.881  -5.050
   70   1HG   GLN  27          2HG       GLN  27  -3.378  -3.785  -5.407
   71   2HG   GLN  27          1HG       GLN  27  -4.669  -3.153  -4.386
   72   1HE2  GLN  27          1HE2      GLN  27  -6.182  -3.366  -6.009
   73   2HE2  GLN  27          2HE2      GLN  27  -6.232  -2.308  -7.375
   74    H    GLN  28           H        GLN  28  -2.433  -1.080  -0.914
   75    HA   GLN  28           HA       GLN  28   0.337  -0.165  -1.325
   76   1HB   GLN  28          2HB       GLN  28  -0.290   1.928  -0.177
   77   2HB   GLN  28          1HB       GLN  28  -1.199   1.690  -1.663
   78   1HG   GLN  28          2HG       GLN  28  -3.100   0.865  -0.345
   79   2HG   GLN  28          1HG       GLN  28  -2.189   1.178   1.132
   80   1HE2  GLN  28          1HE2      GLN  28  -4.729   2.285   0.226
   81   2HE2  GLN  28          2HE2      GLN  28  -4.520   3.999   0.188
   82    H    SER  29           H        SER  29  -1.810  -1.869   0.596
   83    HA   SER  29           HA       SER  29  -0.528  -1.349   3.130
   84   1HB   SER  29          2HB       SER  29  -2.928  -1.846   3.057
   85   2HB   SER  29          1HB       SER  29  -2.588  -3.426   2.353
   86    HG   SER  29           HG       SER  29  -2.006  -2.492   4.955
   87    H    TYR  30           H        TYR  30  -0.045  -3.462   0.479
   88    HA   TYR  30           HA       TYR  30   1.486  -5.350   2.107
   89   1HB   TYR  30          2HB       TYR  30   1.418  -6.857   0.304
   90   2HB   TYR  30          1HB       TYR  30  -0.169  -6.100   0.302
   91    HD1  TYR  30           1HD      TYR  30   3.001  -6.455  -1.488
   92    HD2  TYR  30           2HD      TYR  30  -0.812  -4.569  -1.492
   93    HE1  TYR  30           1HE      TYR  30   3.303  -5.864  -3.854
   94    HE2  TYR  30           2HE      TYR  30  -0.519  -3.973  -3.862
   95    HH   TYR  30           HH       TYR  30   1.332  -3.629  -5.459
   96    H    LEU  31           H        LEU  31   2.011  -2.492   0.573
   97    HA   LEU  31           HA       LEU  31   4.553  -3.061  -0.641
   98   1HB   LEU  31          2HB       LEU  31   3.300  -0.417   0.105
   99   2HB   LEU  31          1HB       LEU  31   4.731  -0.618  -0.887
  100    HG   LEU  31           HG       LEU  31   1.947  -1.546  -1.602
  101   1HD1  LEU  31          1HD1      LEU  31   2.198   0.877  -1.690
  102   2HD1  LEU  31          2HD1      LEU  31   2.057   0.195  -3.311
  103   3HD1  LEU  31          3HD1      LEU  31   3.633   0.701  -2.701
  104   1HD2  LEU  31          1HD2      LEU  31   4.542  -1.689  -3.134
  105   2HD2  LEU  31          2HD2      LEU  31   2.949  -2.016  -3.814
  106   3HD2  LEU  31          3HD2      LEU  31   3.589  -3.047  -2.535
  107    H    ASP  32           H        ASP  32   3.567  -2.863   2.505
  108    HA   ASP  32           HA       ASP  32   6.062  -1.675   3.475
  109   1HB   ASP  32          2HB       ASP  32   3.945  -0.873   4.466
  110   2HB   ASP  32          1HB       ASP  32   3.595  -2.509   5.016
  111    H    SEP  33           H        SEP  33   4.418  -4.701   3.143
  112    HA   SEP  33           HA       SEP  33   6.412  -6.026   4.846
  113   1HB   SEP  33          1HB       SEP  33   3.604  -6.463   4.379
  114   2HB   SEP  33          2HB       SEP  33   4.511  -7.916   3.965
  115    H    GLY  34           H        GLY  34   8.161  -6.098   3.453
  116   1HA   GLY  34          2HA       GLY  34   9.187  -7.906   2.105
  117   2HA   GLY  34          1HA       GLY  34   7.782  -7.786   1.058
  118    H    ILE  35           H        ILE  35   7.486  -5.162   0.606
  119    HA   ILE  35           HA       ILE  35   8.172  -3.498  -0.758
  120    HB   ILE  35           HB       ILE  35  10.825  -3.876   0.648
  121   1HG1  ILE  35          2HG1      ILE  35   9.875  -1.778   1.902
  122   2HG1  ILE  35          1HG1      ILE  35   8.316  -2.402   1.377
  123   1HG2  ILE  35          1HG2      ILE  35  11.054  -2.561  -1.373
  124   2HG2  ILE  35          2HG2      ILE  35  11.210  -1.520   0.042
  125   3HG2  ILE  35          3HG2      ILE  35   9.709  -1.530  -0.884
  126   1HD1  ILE  35          1HD1      ILE  35   8.896  -3.106   3.646
  127   2HD1  ILE  35          2HD1      ILE  35  10.328  -3.921   3.019
  128   3HD1  ILE  35          3HD1      ILE  35   8.721  -4.476   2.552
  129    H    HIS  36           H        HIS  36   7.882  -5.120  -2.482
  130    HA   HIS  36           HA       HIS  36   9.961  -6.587  -3.609
  131   1HB   HIS  36          2HB       HIS  36   8.672  -6.547  -5.696
  132   2HB   HIS  36          1HB       HIS  36   7.613  -6.826  -4.320
  133    HD1  HIS  36           1HD      HIS  36   7.520  -5.089  -7.340
  134    HD2  HIS  36           2HD      HIS  36   6.645  -4.018  -3.423
  135    HE1  HIS  36           1HE      HIS  36   5.977  -3.090  -7.479
  136    H    SEP  37           H        SEP  37   9.454  -3.261  -3.369
  137    HA   SEP  37           HA       SEP  37  10.586  -1.430  -4.052
  138   1HB   SEP  37          1HB       SEP  37  12.402  -2.847  -3.031
  139   2HB   SEP  37          2HB       SEP  37  12.831  -3.350  -4.668
  140    H    GLY  38           H        GLY  38   8.994  -2.899  -5.997
  141   1HA   GLY  38          2HA       GLY  38  10.398  -2.119  -8.476
  142   2HA   GLY  38          1HA       GLY  38   9.201  -3.405  -8.389
  143    H    ALA  39           H        ALA  39   7.984  -1.203  -6.377
  144    HA   ALA  39           HA       ALA  39   6.142  -0.196  -8.380
  145   1HB   ALA  39          1HB       ALA  39   5.282  -1.067  -6.265
  146   2HB   ALA  39          2HB       ALA  39   4.852   0.629  -6.480
  147   3HB   ALA  39          3HB       ALA  39   6.162   0.184  -5.388
  148    H    THR  40           H        THR  40   9.080   0.779  -7.687
  149    HA   THR  40           HA       THR  40   8.406   3.644  -7.663
  150    HB   THR  40           HB       THR  40  10.986   2.341  -6.780
  151    HG1  THR  40           1HG      THR  40  10.115   2.328  -4.851
  152   1HG2  THR  40          1HG2      THR  40  10.101   5.229  -6.677
  153   2HG2  THR  40          2HG2      THR  40  11.353   4.565  -7.726
  154   3HG2  THR  40          3HG2      THR  40  11.587   4.584  -5.979
  155    H    THR  41           H        THR  41  10.722   1.294  -8.955
  156    HA   THR  41           HA       THR  41  10.748   2.714 -11.495
  157    HB   THR  41           HB       THR  41  13.297   2.522 -11.549
  158    HG1  THR  41           1HG      THR  41  13.642   2.895  -8.920
  159   1HG2  THR  41          1HG2      THR  41  12.055   4.495  -9.626
  160   2HG2  THR  41          2HG2      THR  41  12.136   4.672 -11.378
  161   3HG2  THR  41          3HG2      THR  41  13.618   4.675 -10.423
  162    H    THR  42           H        THR  42   9.684   0.220 -10.606
  163    HA   THR  42           HA       THR  42   9.537  -1.968 -11.190
  164    HB   THR  42           HB       THR  42  10.123  -2.603 -13.410
  165    HG1  THR  42           1HG      THR  42  11.696  -1.624 -14.576
  166   1HG2  THR  42          1HG2      THR  42   9.452   0.341 -13.378
  167   2HG2  THR  42          2HG2      THR  42   8.302  -0.991 -13.278
  168   3HG2  THR  42          3HG2      THR  42   9.236  -0.742 -14.752
  169    H    ALA  43           H        ALA  43  11.824  -1.010  -9.547
  170    HA   ALA  43           HA       ALA  43  13.692  -1.843  -8.547
  171   1HB   ALA  43          1HB       ALA  43  12.225  -3.773  -8.205
  172   2HB   ALA  43          2HB       ALA  43  13.907  -4.261  -8.414
  173   3HB   ALA  43          3HB       ALA  43  12.761  -4.451  -9.742
  174    HA   PRO  44           HA       PRO  44  16.223  -1.535 -12.388
  175   1HB   PRO  44          2HB       PRO  44  17.973   0.037 -10.622
  176   2HB   PRO  44          1HB       PRO  44  17.253   0.482 -12.170
  177   1HG   PRO  44          2HG       PRO  44  16.418   1.567  -9.859
  178   2HG   PRO  44          1HG       PRO  44  15.304   1.241 -11.198
  179   1HD   PRO  44          2HD       PRO  44  15.762  -0.332  -8.689
  180   2HD   PRO  44          1HD       PRO  44  14.234   0.068  -9.505
  181   1HN   NH2  45          1H        NH2  45  16.806  -3.740 -12.216
  182   2HN   NH2  45          2H        NH2  45  18.219  -4.246 -11.361
  Start of MODEL    5
    1   1H    ACE  18          1HA       ACE  18 -17.222   2.065  -1.408
    2   2H    ACE  18          2HA       ACE  18 -17.521   0.538  -0.670
    3   3H    ACE  18          3HA       ACE  18 -18.407   1.000  -2.073
    4    H    LYS  19           H        LYS  19 -15.415   2.150  -2.656
    5    HA   LYS  19           HA       LYS  19 -13.951  -0.196  -3.353
    6   1HB   LYS  19          2HB       LYS  19 -15.806  -0.032  -5.118
    7   2HB   LYS  19          1HB       LYS  19 -14.964   1.395  -5.703
    8   1HG   LYS  19          2HG       LYS  19 -13.457  -1.154  -5.376
    9   2HG   LYS  19          1HG       LYS  19 -14.520  -0.943  -6.767
   10   1HD   LYS  19          2HD       LYS  19 -13.313   1.088  -7.389
   11   2HD   LYS  19          1HD       LYS  19 -12.264   0.903  -5.981
   12   1HE   LYS  19          2HE       LYS  19 -11.197   0.097  -8.042
   13   2HE   LYS  19          1HE       LYS  19 -11.411  -1.190  -6.856
   14   1HZ   LYS  19          1HZ       LYS  19 -13.349  -1.949  -8.063
   15   2HZ   LYS  19          2HZ       LYS  19 -12.009  -1.904  -9.094
   16   3HZ   LYS  19          3HZ       LYS  19 -13.186  -0.693  -9.186
   17    H    ALA  20           H        ALA  20 -14.492   3.247  -3.928
   18    HA   ALA  20           HA       ALA  20 -11.698   3.723  -4.513
   19   1HB   ALA  20          1HB       ALA  20 -13.440   5.009  -5.663
   20   2HB   ALA  20          2HB       ALA  20 -12.351   6.058  -4.754
   21   3HB   ALA  20          3HB       ALA  20 -13.954   5.688  -4.118
   22    H    ALA  21           H        ALA  21 -13.261   3.054  -1.752
   23    HA   ALA  21           HA       ALA  21 -11.284   4.480  -0.145
   24   1HB   ALA  21          1HB       ALA  21 -13.257   5.927  -0.133
   25   2HB   ALA  21          2HB       ALA  21 -12.942   5.248   1.463
   26   3HB   ALA  21          3HB       ALA  21 -14.236   4.586   0.464
   27    H    VAL  22           H        VAL  22 -12.587   1.649  -0.979
   28    HA   VAL  22           HA       VAL  22 -11.966   0.445   1.626
   29    HB   VAL  22           HB       VAL  22 -14.230  -0.608  -0.054
   30   1HG1  VAL  22          1HG1      VAL  22 -14.914  -1.617   2.100
   31   2HG1  VAL  22          2HG1      VAL  22 -13.455  -0.958   2.839
   32   3HG1  VAL  22          3HG1      VAL  22 -13.327  -2.161   1.555
   33   1HG2  VAL  22          1HG2      VAL  22 -14.826   1.676   0.510
   34   2HG2  VAL  22          2HG2      VAL  22 -14.430   1.383   2.203
   35   3HG2  VAL  22          3HG2      VAL  22 -15.791   0.544   1.459
   36    H    SER  23           H        SER  23 -11.026   0.675  -1.436
   37    HA   SER  23           HA       SER  23  -9.997  -2.071  -1.465
   38   1HB   SER  23          2HB       SER  23 -11.913  -2.039  -2.998
   39   2HB   SER  23          1HB       SER  23 -11.199  -0.685  -3.872
   40    HG   SER  23           HG       SER  23  -9.654  -2.985  -3.544
   41    H    HIS  24           H        HIS  24  -9.420   1.229  -1.730
   42    HA   HIS  24           HA       HIS  24  -7.015   0.911  -3.351
   43   1HB   HIS  24          2HB       HIS  24  -6.912   3.264  -3.483
   44   2HB   HIS  24          1HB       HIS  24  -8.627   2.882  -3.583
   45    HD1  HIS  24           1HD      HIS  24  -6.666   5.363  -2.169
   46    HD2  HIS  24           2HD      HIS  24  -9.596   2.868  -0.607
   47    HE1  HIS  24           1HE      HIS  24  -7.530   6.504  -0.084
   48    H    TRP  25           H        TRP  25  -7.843   0.532  -0.181
   49    HA   TRP  25           HA       TRP  25  -5.318   1.555   0.879
   50   1HB   TRP  25          2HB       TRP  25  -6.282   0.999   3.101
   51   2HB   TRP  25          1HB       TRP  25  -7.266   2.129   2.186
   52    HD1  TRP  25           HD       TRP  25  -7.969  -1.198   0.793
   53    HE1  TRP  25           1HE      TRP  25 -10.124  -2.175   1.812
   54    HE3  TRP  25           3HE      TRP  25  -8.533   2.009   4.732
   55    HZ2  TRP  25           2HZ      TRP  25 -11.835  -1.653   4.001
   56    HZ3  TRP  25           3HZ      TRP  25 -10.449   1.705   6.238
   57    HH2  TRP  25           HH       TRP  25 -12.067  -0.090   5.882
   58    H    GLN  26           H        GLN  26  -6.466  -1.227  -0.480
   59    HA   GLN  26           HA       GLN  26  -4.783  -2.986   1.157
   60   1HB   GLN  26          2HB       GLN  26  -6.979  -3.870   0.902
   61   2HB   GLN  26          1HB       GLN  26  -6.993  -3.532  -0.822
   62   1HG   GLN  26          2HG       GLN  26  -4.849  -5.330   0.031
   63   2HG   GLN  26          1HG       GLN  26  -6.478  -5.951   0.304
   64   1HE2  GLN  26          1HE2      GLN  26  -5.790  -3.725  -2.273
   65   2HE2  GLN  26          2HE2      GLN  26  -5.974  -4.850  -3.567
   66    H    GLN  27           H        GLN  27  -5.047  -1.485  -1.937
   67    HA   GLN  27           HA       GLN  27  -3.111  -3.186  -3.233
   68   1HB   GLN  27          2HB       GLN  27  -3.322  -1.631  -5.111
   69   2HB   GLN  27          1HB       GLN  27  -4.904  -2.132  -4.527
   70   1HG   GLN  27          2HG       GLN  27  -4.914   0.020  -3.175
   71   2HG   GLN  27          1HG       GLN  27  -3.531   0.509  -4.152
   72   1HE2  GLN  27          1HE2      GLN  27  -6.189  -1.436  -5.325
   73   2HE2  GLN  27          2HE2      GLN  27  -6.833  -0.253  -6.405
   74    H    GLN  28           H        GLN  28  -2.693  -1.236  -0.786
   75    HA   GLN  28           HA       GLN  28  -0.015  -0.425  -1.647
   76   1HB   GLN  28          2HB       GLN  28  -0.295   1.743  -0.442
   77   2HB   GLN  28          1HB       GLN  28  -1.301   1.594  -1.875
   78   1HG   GLN  28          2HG       GLN  28  -3.210   0.994  -0.442
   79   2HG   GLN  28          1HG       GLN  28  -2.191   1.234   0.977
   80   1HE2  GLN  28          1HE2      GLN  28  -3.517   2.867   1.766
   81   2HE2  GLN  28          2HE2      GLN  28  -3.560   4.442   1.058
   82    H    SER  29           H        SER  29  -2.001  -1.946   0.541
   83    HA   SER  29           HA       SER  29  -0.363  -1.477   2.887
   84   1HB   SER  29          2HB       SER  29  -2.784  -1.720   3.162
   85   2HB   SER  29          1HB       SER  29  -2.713  -3.338   2.461
   86    HG   SER  29           HG       SER  29  -0.956  -3.272   4.423
   87    H    TYR  30           H        TYR  30  -0.238  -3.494   0.206
   88    HA   TYR  30           HA       TYR  30   1.216  -5.588   1.668
   89   1HB   TYR  30          2HB       TYR  30   0.796  -7.060  -0.133
   90   2HB   TYR  30          1HB       TYR  30  -0.712  -6.183   0.098
   91    HD1  TYR  30           1HD      TYR  30  -1.097  -4.123  -1.429
   92    HD2  TYR  30           2HD      TYR  30   1.771  -7.158  -2.241
   93    HE1  TYR  30           1HE      TYR  30  -1.074  -3.459  -3.798
   94    HE2  TYR  30           2HE      TYR  30   1.804  -6.502  -4.611
   95    HH   TYR  30           HH       TYR  30   0.436  -3.614  -5.740
   96    H    LEU  31           H        LEU  31   1.748  -2.816  -0.080
   97    HA   LEU  31           HA       LEU  31   4.209  -3.711  -1.351
   98   1HB   LEU  31          2HB       LEU  31   2.845  -1.021  -1.269
   99   2HB   LEU  31          1HB       LEU  31   4.348  -1.332  -2.116
  100    HG   LEU  31           HG       LEU  31   1.740  -2.721  -2.732
  101   1HD1  LEU  31          1HD1      LEU  31   1.540  -0.362  -3.234
  102   2HD1  LEU  31          2HD1      LEU  31   1.687  -1.286  -4.730
  103   3HD1  LEU  31          3HD1      LEU  31   3.072  -0.392  -4.106
  104   1HD2  LEU  31          1HD2      LEU  31   2.909  -3.377  -4.798
  105   2HD2  LEU  31          2HD2      LEU  31   3.681  -4.029  -3.353
  106   3HD2  LEU  31          3HD2      LEU  31   4.386  -2.638  -4.178
  107    H    ASP  32           H        ASP  32   3.486  -3.126   1.698
  108    HA   ASP  32           HA       ASP  32   6.090  -1.873   2.264
  109   1HB   ASP  32          2HB       ASP  32   4.137  -0.339   2.706
  110   2HB   ASP  32          1HB       ASP  32   3.598  -1.481   3.932
  111    H    SEP  33           H        SEP  33   4.739  -4.688   2.223
  112    HA   SEP  33           HA       SEP  33   4.774  -5.692   4.850
  113   1HB   SEP  33          1HB       SEP  33   4.056  -6.703   2.429
  114   2HB   SEP  33          2HB       SEP  33   5.571  -7.561   2.708
  115    H    GLY  34           H        GLY  34   7.313  -4.777   2.757
  116   1HA   GLY  34          2HA       GLY  34   9.495  -4.513   3.882
  117   2HA   GLY  34          1HA       GLY  34   9.256  -6.130   4.526
  118    H    ILE  35           H        ILE  35   9.150  -4.566   1.326
  119    HA   ILE  35           HA       ILE  35  10.971  -6.631   0.351
  120    HB   ILE  35           HB       ILE  35   8.762  -5.573  -1.372
  121   1HG1  ILE  35          2HG1      ILE  35   8.710  -8.058   0.356
  122   2HG1  ILE  35          1HG1      ILE  35   7.716  -6.624   0.579
  123   1HG2  ILE  35          1HG2      ILE  35  10.444  -8.073  -1.526
  124   2HG2  ILE  35          2HG2      ILE  35  10.668  -6.614  -2.491
  125   3HG2  ILE  35          3HG2      ILE  35   9.208  -7.584  -2.685
  126   1HD1  ILE  35          1HD1      ILE  35   7.609  -8.510  -1.763
  127   2HD1  ILE  35          2HD1      ILE  35   6.634  -7.053  -1.575
  128   3HD1  ILE  35          3HD1      ILE  35   6.438  -8.397  -0.449
  129    H    HIS  36           H        HIS  36   9.658  -3.485  -0.032
  130    HA   HIS  36           HA       HIS  36  11.610  -2.622  -1.965
  131   1HB   HIS  36          2HB       HIS  36   9.534  -1.115  -0.359
  132   2HB   HIS  36          1HB       HIS  36  10.559  -0.377  -1.580
  133    HD1  HIS  36           1HD      HIS  36   9.679  -0.456  -3.948
  134    HD2  HIS  36           2HD      HIS  36   7.763  -3.143  -1.424
  135    HE1  HIS  36           1HE      HIS  36   7.776  -1.451  -5.284
  136    H    SEP  37           H        SEP  37  12.859  -3.695   0.260
  137    HA   SEP  37           HA       SEP  37  14.498  -3.277   1.784
  138   1HB   SEP  37          1HB       SEP  37  14.639  -1.144  -0.137
  139   2HB   SEP  37          2HB       SEP  37  15.031  -0.518   1.463
  140    H    GLY  38           H        GLY  38  11.729  -2.967   2.424
  141   1HA   GLY  38          2HA       GLY  38  10.428  -2.292   4.189
  142   2HA   GLY  38          1HA       GLY  38  11.912  -1.749   4.972
  143    H    ALA  39           H        ALA  39  10.515  -0.758   1.904
  144    HA   ALA  39           HA       ALA  39   9.740   1.234   1.124
  145   1HB   ALA  39          1HB       ALA  39   8.309   1.270   3.138
  146   2HB   ALA  39          2HB       ALA  39   8.816   2.880   2.632
  147   3HB   ALA  39          3HB       ALA  39   9.594   2.106   4.009
  148    H    THR  40           H        THR  40  12.503   0.805   2.919
  149    HA   THR  40           HA       THR  40  14.601   1.622   2.672
  150    HB   THR  40           HB       THR  40  13.485   2.545   0.363
  151    HG1  THR  40           1HG      THR  40  15.822   1.978   1.225
  152   1HG2  THR  40          1HG2      THR  40  12.932   4.728   1.485
  153   2HG2  THR  40          2HG2      THR  40  13.971   4.875   0.069
  154   3HG2  THR  40          3HG2      THR  40  14.665   4.993   1.685
  155    H    THR  41           H        THR  41  12.082   2.809   4.163
  156    HA   THR  41           HA       THR  41  13.381   4.099   6.229
  157    HB   THR  41           HB       THR  41  12.155   6.464   5.479
  158    HG1  THR  41           1HG      THR  41  13.786   6.083   3.293
  159   1HG2  THR  41          1HG2      THR  41  15.061   5.692   5.206
  160   2HG2  THR  41          2HG2      THR  41  14.270   6.293   6.662
  161   3HG2  THR  41          3HG2      THR  41  14.444   7.342   5.256
  162    H    THR  42           H        THR  42  11.141   2.364   5.531
  163    HA   THR  42           HA       THR  42   9.045   1.843   6.226
  164    HB   THR  42           HB       THR  42   8.297   2.585   8.337
  165    HG1  THR  42           1HG      THR  42   9.128   4.526   9.288
  166   1HG2  THR  42          1HG2      THR  42  10.295   2.490   9.758
  167   2HG2  THR  42          2HG2      THR  42  11.311   2.788   8.347
  168   3HG2  THR  42          3HG2      THR  42  10.370   1.300   8.458
  169    H    ALA  43           H        ALA  43   9.701   4.397   4.493
  170    HA   ALA  43           HA       ALA  43   8.567   6.021   3.377
  171   1HB   ALA  43          1HB       ALA  43   6.346   5.383   2.577
  172   2HB   ALA  43          2HB       ALA  43   6.299   4.071   3.755
  173   3HB   ALA  43          3HB       ALA  43   7.491   4.046   2.455
  174    HA   PRO  44           HA       PRO  44   6.889   7.962   7.244
  175   1HB   PRO  44          2HB       PRO  44   8.321  10.290   6.127
  176   2HB   PRO  44          1HB       PRO  44   8.404   9.593   7.746
  177   1HG   PRO  44          2HG       PRO  44  10.425   9.331   6.011
  178   2HG   PRO  44          1HG       PRO  44   9.994   8.028   7.134
  179   1HD   PRO  44          2HD       PRO  44   9.360   8.306   4.219
  180   2HD   PRO  44          1HD       PRO  44   9.871   6.868   5.128
  181   1HN   NH2  45          1H        NH2  45   4.798   7.855   6.291
  182   2HN   NH2  45          2H        NH2  45   4.160   9.170   5.368
  Start of MODEL    6
    1   1H    ACE  18          1HA       ACE  18 -18.099  -3.331   5.596
    2   2H    ACE  18          2HA       ACE  18 -17.604  -2.015   4.601
    3   3H    ACE  18          3HA       ACE  18 -16.549  -2.604   5.828
    4    H    LYS  19           H        LYS  19 -16.487  -2.446   2.712
    5    HA   LYS  19           HA       LYS  19 -14.910  -4.774   2.293
    6   1HB   LYS  19          2HB       LYS  19 -17.112  -5.837   2.145
    7   2HB   LYS  19          1HB       LYS  19 -17.601  -4.678   0.916
    8   1HG   LYS  19          2HG       LYS  19 -17.030  -6.783  -0.110
    9   2HG   LYS  19          1HG       LYS  19 -15.857  -5.551  -0.578
   10   1HD   LYS  19          2HD       LYS  19 -14.267  -6.402   1.038
   11   2HD   LYS  19          1HD       LYS  19 -15.450  -7.573   1.624
   12   1HE   LYS  19          2HE       LYS  19 -14.324  -7.476  -1.172
   13   2HE   LYS  19          1HE       LYS  19 -13.801  -8.580   0.098
   14   1HZ   LYS  19          1HZ       LYS  19 -16.529  -8.451  -1.071
   15   2HZ   LYS  19          2HZ       LYS  19 -16.037  -9.505   0.157
   16   3HZ   LYS  19          3HZ       LYS  19 -15.370  -9.641  -1.392
   17    H    ALA  20           H        ALA  20 -16.756  -2.129   0.877
   18    HA   ALA  20           HA       ALA  20 -15.126  -2.012  -1.495
   19   1HB   ALA  20          1HB       ALA  20 -16.442  -0.033  -2.051
   20   2HB   ALA  20          2HB       ALA  20 -17.165  -0.053  -0.443
   21   3HB   ALA  20          3HB       ALA  20 -17.484  -1.373  -1.569
   22    H    ALA  21           H        ALA  21 -14.705  -1.032   1.669
   23    HA   ALA  21           HA       ALA  21 -12.549   0.788   0.872
   24   1HB   ALA  21          1HB       ALA  21 -13.131   2.360   2.657
   25   2HB   ALA  21          2HB       ALA  21 -14.561   1.400   3.037
   26   3HB   ALA  21          3HB       ALA  21 -14.434   2.213   1.477
   27    H    VAL  22           H        VAL  22 -13.167  -2.010   2.173
   28    HA   VAL  22           HA       VAL  22 -11.252  -1.719   4.396
   29    HB   VAL  22           HB       VAL  22 -13.315  -3.900   4.062
   30   1HG1  VAL  22          1HG1      VAL  22 -11.483  -3.197   6.352
   31   2HG1  VAL  22          2HG1      VAL  22 -11.399  -4.635   5.334
   32   3HG1  VAL  22          3HG1      VAL  22 -12.770  -4.401   6.419
   33   1HG2  VAL  22          1HG2      VAL  22 -14.530  -2.799   5.883
   34   2HG2  VAL  22          2HG2      VAL  22 -14.406  -1.762   4.462
   35   3HG2  VAL  22          3HG2      VAL  22 -13.363  -1.477   5.856
   36    H    SER  23           H        SER  23 -11.814  -3.068   1.331
   37    HA   SER  23           HA       SER  23  -9.503  -4.871   1.657
   38   1HB   SER  23          2HB       SER  23 -10.453  -6.337  -0.020
   39   2HB   SER  23          1HB       SER  23 -11.659  -6.059   1.236
   40    HG   SER  23           HG       SER  23 -12.156  -5.809  -1.203
   41    H    HIS  24           H        HIS  24 -10.379  -1.995   0.446
   42    HA   HIS  24           HA       HIS  24  -8.781  -2.251  -2.007
   43   1HB   HIS  24          2HB       HIS  24 -10.789  -0.177  -1.124
   44   2HB   HIS  24          1HB       HIS  24  -9.768   0.017  -2.545
   45    HD1  HIS  24           1HD      HIS  24 -10.770  -0.838  -4.674
   46    HD2  HIS  24           2HD      HIS  24 -12.443  -2.616  -1.314
   47    HE1  HIS  24           1HE      HIS  24 -12.634  -2.327  -5.513
   48    H    TRP  25           H        TRP  25  -8.574  -1.220   1.179
   49    HA   TRP  25           HA       TRP  25  -6.793   1.002   0.750
   50   1HB   TRP  25          2HB       TRP  25  -6.551   1.031   3.179
   51   2HB   TRP  25          1HB       TRP  25  -8.248   0.914   2.735
   52    HD1  TRP  25           HD       TRP  25  -7.256  -2.484   2.248
   53    HE1  TRP  25           1HE      TRP  25  -7.589  -3.915   4.363
   54    HE3  TRP  25           3HE      TRP  25  -7.738   1.258   5.695
   55    HZ2  TRP  25           2HZ      TRP  25  -8.004  -3.510   7.127
   56    HZ3  TRP  25           3HZ      TRP  25  -8.101   0.654   8.049
   57    HH2  TRP  25           HH       TRP  25  -8.232  -1.682   8.751
   58    H    GLN  26           H        GLN  26  -6.502  -2.308   0.613
   59    HA   GLN  26           HA       GLN  26  -3.733  -2.412   1.501
   60   1HB   GLN  26          2HB       GLN  26  -5.024  -4.289   2.174
   61   2HB   GLN  26          1HB       GLN  26  -5.711  -4.488   0.569
   62   1HG   GLN  26          2HG       GLN  26  -2.798  -4.723   0.656
   63   2HG   GLN  26          1HG       GLN  26  -3.655  -5.942   1.600
   64   1HE2  GLN  26          1HE2      GLN  26  -5.067  -4.469  -1.212
   65   2HE2  GLN  26          2HE2      GLN  26  -4.986  -5.857  -2.232
   66    H    GLN  27           H        GLN  27  -5.485  -1.812  -1.324
   67    HA   GLN  27           HA       GLN  27  -3.818  -2.935  -3.295
   68   1HB   GLN  27          2HB       GLN  27  -5.461  -0.405  -3.502
   69   2HB   GLN  27          1HB       GLN  27  -4.881  -1.387  -4.839
   70   1HG   GLN  27          2HG       GLN  27  -6.889  -2.223  -2.760
   71   2HG   GLN  27          1HG       GLN  27  -7.235  -1.779  -4.430
   72   1HE2  GLN  27          1HE2      GLN  27  -7.776  -4.264  -3.008
   73   2HE2  GLN  27          2HE2      GLN  27  -6.987  -5.512  -3.905
   74    H    GLN  28           H        GLN  28  -3.135  -0.597  -1.040
   75    HA   GLN  28           HA       GLN  28  -0.925   0.456  -2.674
   76   1HB   GLN  28          2HB       GLN  28  -1.086   2.551  -1.337
   77   2HB   GLN  28          1HB       GLN  28  -2.500   2.250  -2.338
   78   1HG   GLN  28          2HG       GLN  28  -3.706   1.410  -0.392
   79   2HG   GLN  28          1HG       GLN  28  -2.288   1.698   0.613
   80   1HE2  GLN  28          1HE2      GLN  28  -3.418   3.113   1.945
   81   2HE2  GLN  28          2HE2      GLN  28  -3.846   4.708   1.438
   82    H    SER  29           H        SER  29  -1.794  -1.390  -0.062
   83    HA   SER  29           HA       SER  29   0.678  -0.787   1.413
   84   1HB   SER  29          2HB       SER  29  -1.352  -0.644   2.763
   85   2HB   SER  29          1HB       SER  29  -1.793  -2.288   2.301
   86    HG   SER  29           HG       SER  29   0.021  -3.041   3.401
   87    H    TYR  30           H        TYR  30  -0.514  -2.914  -0.843
   88    HA   TYR  30           HA       TYR  30   0.949  -5.226   0.180
   89   1HB   TYR  30          2HB       TYR  30  -0.236  -6.539  -1.324
   90   2HB   TYR  30          1HB       TYR  30  -1.403  -5.276  -0.950
   91    HD1  TYR  30           1HD      TYR  30  -1.326  -3.194  -2.595
   92    HD2  TYR  30           2HD      TYR  30   0.136  -7.077  -3.534
   93    HE1  TYR  30           1HE      TYR  30  -1.536  -2.689  -4.992
   94    HE2  TYR  30           2HE      TYR  30  -0.068  -6.580  -5.933
   95    HH   TYR  30           HH       TYR  30  -0.572  -3.451  -7.126
   96    H    LEU  31           H        LEU  31   1.574  -2.531  -1.647
   97    HA   LEU  31           HA       LEU  31   3.519  -3.865  -3.376
   98   1HB   LEU  31          2HB       LEU  31   3.777  -1.520  -4.334
   99   2HB   LEU  31          1HB       LEU  31   2.260  -2.350  -4.626
  100    HG   LEU  31           HG       LEU  31   1.351  -1.043  -2.616
  101   1HD1  LEU  31          1HD1      LEU  31   3.844   0.553  -3.179
  102   2HD1  LEU  31          2HD1      LEU  31   3.441  -0.285  -1.679
  103   3HD1  LEU  31          3HD1      LEU  31   2.487   1.105  -2.197
  104   1HD2  LEU  31          1HD2      LEU  31   0.701  -0.587  -4.913
  105   2HD2  LEU  31          2HD2      LEU  31   2.137   0.413  -5.136
  106   3HD2  LEU  31          3HD2      LEU  31   0.878   0.917  -4.008
  107    H    ASP  32           H        ASP  32   3.393  -2.482  -0.363
  108    HA   ASP  32           HA       ASP  32   6.261  -1.807  -0.450
  109   1HB   ASP  32          2HB       ASP  32   5.855  -0.258   1.426
  110   2HB   ASP  32          1HB       ASP  32   4.926   0.187  -0.003
  111    H    SEP  33           H        SEP  33   4.063  -4.027   0.594
  112    HA   SEP  33           HA       SEP  33   5.429  -4.637   3.104
  113   1HB   SEP  33          1HB       SEP  33   2.963  -4.682   3.078
  114   2HB   SEP  33          2HB       SEP  33   3.004  -5.936   1.840
  115    H    GLY  34           H        GLY  34   5.646  -5.410  -0.147
  116   1HA   GLY  34          2HA       GLY  34   6.737  -8.090   0.389
  117   2HA   GLY  34          1HA       GLY  34   6.238  -7.492  -1.184
  118    H    ILE  35           H        ILE  35   7.874  -5.051   0.329
  119    HA   ILE  35           HA       ILE  35  10.482  -5.922  -0.721
  120    HB   ILE  35           HB       ILE  35  10.861  -3.540  -1.439
  121   1HG1  ILE  35          2HG1      ILE  35   7.851  -3.372  -1.157
  122   2HG1  ILE  35          1HG1      ILE  35   9.005  -2.566  -0.100
  123   1HG2  ILE  35          1HG2      ILE  35   8.650  -5.041  -2.835
  124   2HG2  ILE  35          2HG2      ILE  35  10.378  -5.348  -3.015
  125   3HG2  ILE  35          3HG2      ILE  35   9.693  -3.816  -3.558
  126   1HD1  ILE  35          1HD1      ILE  35   8.113  -1.021  -1.728
  127   2HD1  ILE  35          2HD1      ILE  35   8.643  -2.067  -3.045
  128   3HD1  ILE  35          3HD1      ILE  35   9.834  -1.278  -2.011
  129    H    HIS  36           H        HIS  36   9.158  -5.607   2.004
  130    HA   HIS  36           HA       HIS  36   9.792  -5.057   4.116
  131   1HB   HIS  36          2HB       HIS  36  12.479  -4.359   2.920
  132   2HB   HIS  36          1HB       HIS  36  12.137  -4.792   4.592
  133    HD1  HIS  36           1HD      HIS  36  12.164  -7.274   5.163
  134    HD2  HIS  36           2HD      HIS  36  12.296  -6.527   1.077
  135    HE1  HIS  36           1HE      HIS  36  12.637  -9.495   4.050
  136    H    SEP  37           H        SEP  37   9.264  -2.902   1.812
  137    HA   SEP  37           HA       SEP  37   8.948  -0.652   1.696
  138   1HB   SEP  37          1HB       SEP  37   7.746  -1.362   3.918
  139   2HB   SEP  37          2HB       SEP  37   9.061  -0.474   4.687
  140    H    GLY  38           H        GLY  38  11.736  -1.860   2.194
  141   1HA   GLY  38          2HA       GLY  38  13.046   0.718   2.796
  142   2HA   GLY  38          1HA       GLY  38  13.677  -0.803   3.406
  143    H    ALA  39           H        ALA  39  12.567  -1.674   0.513
  144    HA   ALA  39           HA       ALA  39  15.189  -1.627  -0.676
  145   1HB   ALA  39          1HB       ALA  39  12.581  -2.670  -1.777
  146   2HB   ALA  39          2HB       ALA  39  13.765  -3.606  -0.865
  147   3HB   ALA  39          3HB       ALA  39  14.184  -2.963  -2.452
  148    H    THR  40           H        THR  40  13.009   0.714  -0.422
  149    HA   THR  40           HA       THR  40  13.551   1.786  -3.115
  150    HB   THR  40           HB       THR  40  11.153   2.425  -1.384
  151    HG1  THR  40           1HG      THR  40  10.510   1.233  -3.685
  152   1HG2  THR  40          1HG2      THR  40  10.293   3.483  -3.445
  153   2HG2  THR  40          2HG2      THR  40  11.839   3.163  -4.233
  154   3HG2  THR  40          3HG2      THR  40  11.762   4.261  -2.855
  155    H    THR  41           H        THR  41  13.797   2.220   0.275
  156    HA   THR  41           HA       THR  41  14.349   5.078   0.055
  157    HB   THR  41           HB       THR  41  14.492   5.079   2.490
  158    HG1  THR  41           1HG      THR  41  14.725   3.274   3.594
  159   1HG2  THR  41          1HG2      THR  41  12.188   4.380   3.016
  160   2HG2  THR  41          2HG2      THR  41  12.102   3.538   1.468
  161   3HG2  THR  41          3HG2      THR  41  12.274   5.293   1.510
  162    H    THR  42           H        THR  42  15.996   2.041   0.397
  163    HA   THR  42           HA       THR  42  18.520   3.349   1.076
  164    HB   THR  42           HB       THR  42  19.444   1.089   1.284
  165    HG1  THR  42           1HG      THR  42  16.920   0.379   0.228
  166   1HG2  THR  42          1HG2      THR  42  18.319   2.076   3.224
  167   2HG2  THR  42          2HG2      THR  42  18.107   0.325   3.189
  168   3HG2  THR  42          3HG2      THR  42  16.787   1.383   2.691
  169    H    ALA  43           H        ALA  43  16.907   3.114  -1.652
  170    HA   ALA  43           HA       ALA  43  18.603   1.822  -3.477
  171   1HB   ALA  43          1HB       ALA  43  17.413   3.028  -5.209
  172   2HB   ALA  43          2HB       ALA  43  16.751   4.140  -4.012
  173   3HB   ALA  43          3HB       ALA  43  16.286   2.439  -3.988
  174    HA   PRO  44           HA       PRO  44  20.459   6.339  -4.271
  175   1HB   PRO  44          2HB       PRO  44  20.306   7.267  -1.447
  176   2HB   PRO  44          1HB       PRO  44  20.134   8.187  -2.945
  177   1HG   PRO  44          2HG       PRO  44  18.007   7.582  -1.468
  178   2HG   PRO  44          1HG       PRO  44  17.927   7.542  -3.241
  179   1HD   PRO  44          2HD       PRO  44  18.117   5.282  -1.296
  180   2HD   PRO  44          1HD       PRO  44  17.215   5.387  -2.821
  181   1HN   NH2  45          1H        NH2  45  21.149   5.958  -0.828
  182   2HN   NH2  45          2H        NH2  45  22.745   5.328  -1.027
  Start of MODEL    7
    1   1H    ACE  18          1HA       ACE  18 -17.266   5.252   0.873
    2   2H    ACE  18          2HA       ACE  18 -16.752   4.413   2.286
    3   3H    ACE  18          3HA       ACE  18 -18.353   4.188   1.690
    4    H    LYS  19           H        LYS  19 -15.927   4.423  -0.718
    5    HA   LYS  19           HA       LYS  19 -15.520   1.537  -0.906
    6   1HB   LYS  19          2HB       LYS  19 -16.726   3.224  -3.105
    7   2HB   LYS  19          1HB       LYS  19 -16.088   1.605  -3.350
    8   1HG   LYS  19          2HG       LYS  19 -18.342   2.297  -1.478
    9   2HG   LYS  19          1HG       LYS  19 -18.540   1.662  -3.112
   10   1HD   LYS  19          2HD       LYS  19 -17.033   0.257  -0.908
   11   2HD   LYS  19          1HD       LYS  19 -18.718  -0.065  -1.323
   12   1HE   LYS  19          2HE       LYS  19 -16.317  -0.426  -3.116
   13   2HE   LYS  19          1HE       LYS  19 -17.276  -1.705  -2.373
   14   1HZ   LYS  19          1HZ       LYS  19 -19.180  -0.987  -3.668
   15   2HZ   LYS  19          2HZ       LYS  19 -17.883  -1.361  -4.687
   16   3HZ   LYS  19          3HZ       LYS  19 -18.272   0.255  -4.371
   17    H    ALA  20           H        ALA  20 -14.923   4.600  -2.627
   18    HA   ALA  20           HA       ALA  20 -12.344   3.710  -3.546
   19   1HB   ALA  20          1HB       ALA  20 -13.603   6.450  -3.675
   20   2HB   ALA  20          2HB       ALA  20 -13.731   5.199  -4.911
   21   3HB   ALA  20          3HB       ALA  20 -12.164   5.924  -4.549
   22    H    ALA  21           H        ALA  21 -13.435   4.761  -0.620
   23    HA   ALA  21           HA       ALA  21 -10.763   5.753   0.119
   24   1HB   ALA  21          1HB       ALA  21 -11.782   7.337   1.671
   25   2HB   ALA  21          2HB       ALA  21 -13.386   6.834   1.139
   26   3HB   ALA  21          3HB       ALA  21 -12.298   7.647   0.015
   27    H    VAL  22           H        VAL  22 -12.531   3.177   0.381
   28    HA   VAL  22           HA       VAL  22 -11.738   2.667   3.159
   29    HB   VAL  22           HB       VAL  22 -14.409   1.789   2.055
   30   1HG1  VAL  22          1HG1      VAL  22 -13.547   0.293   3.746
   31   2HG1  VAL  22          2HG1      VAL  22 -14.882   1.232   4.415
   32   3HG1  VAL  22          3HG1      VAL  22 -13.218   1.650   4.822
   33   1HG2  VAL  22          1HG2      VAL  22 -13.796   4.037   3.971
   34   2HG2  VAL  22          2HG2      VAL  22 -15.408   3.451   3.557
   35   3HG2  VAL  22          3HG2      VAL  22 -14.400   4.207   2.322
   36    H    SER  23           H        SER  23 -11.851   1.698  -0.069
   37    HA   SER  23           HA       SER  23 -11.027  -1.031   0.678
   38   1HB   SER  23          2HB       SER  23 -13.220  -1.043  -0.446
   39   2HB   SER  23          1HB       SER  23 -12.512  -0.205  -1.827
   40    HG   SER  23           HG       SER  23 -12.011  -2.109  -2.529
   41    H    HIS  24           H        HIS  24  -9.826   1.788  -0.310
   42    HA   HIS  24           HA       HIS  24  -8.069   0.701  -2.384
   43   1HB   HIS  24          2HB       HIS  24  -7.467   2.946  -2.902
   44   2HB   HIS  24          1HB       HIS  24  -9.212   2.943  -2.666
   45    HD1  HIS  24           1HD      HIS  24  -6.683   5.167  -2.066
   46    HD2  HIS  24           2HD      HIS  24  -9.474   3.419   0.467
   47    HE1  HIS  24           1HE      HIS  24  -6.865   6.686  -0.052
   48    H    TRP  25           H        TRP  25  -8.120   0.862   0.893
   49    HA   TRP  25           HA       TRP  25  -5.349   1.588   1.310
   50   1HB   TRP  25          2HB       TRP  25  -5.819   1.049   3.692
   51   2HB   TRP  25          1HB       TRP  25  -6.926   2.239   3.022
   52    HD1  TRP  25           HD       TRP  25  -8.010  -1.105   1.863
   53    HE1  TRP  25           1HE      TRP  25  -9.961  -1.964   3.308
   54    HE3  TRP  25           3HE      TRP  25  -7.707   2.243   5.713
   55    HZ2  TRP  25           2HZ      TRP  25 -11.206  -1.307   5.761
   56    HZ3  TRP  25           3HZ      TRP  25  -9.308   2.060   7.566
   57    HH2  TRP  25           HH       TRP  25 -11.024   0.322   7.590
   58    H    GLN  26           H        GLN  26  -6.864  -1.087   0.181
   59    HA   GLN  26           HA       GLN  26  -5.038  -2.986   1.462
   60   1HB   GLN  26          2HB       GLN  26  -7.252  -3.794   1.513
   61   2HB   GLN  26          1HB       GLN  26  -7.562  -3.305  -0.145
   62   1HG   GLN  26          2HG       GLN  26  -5.405  -5.260   0.147
   63   2HG   GLN  26          1HG       GLN  26  -6.989  -5.833   0.669
   64   1HE2  GLN  26          1HE2      GLN  26  -6.639  -3.417  -1.803
   65   2HE2  GLN  26          2HE2      GLN  26  -7.132  -4.408  -3.126
   66    H    GLN  27           H        GLN  27  -5.649  -1.362  -1.536
   67    HA   GLN  27           HA       GLN  27  -3.932  -3.127  -3.065
   68   1HB   GLN  27          2HB       GLN  27  -4.384  -1.581  -4.933
   69   2HB   GLN  27          1HB       GLN  27  -5.856  -2.188  -4.188
   70   1HG   GLN  27          2HG       GLN  27  -6.001  -0.071  -2.897
   71   2HG   GLN  27          1HG       GLN  27  -4.625   0.529  -3.823
   72   1HE2  GLN  27          1HE2      GLN  27  -7.938  -0.556  -4.012
   73   2HE2  GLN  27          2HE2      GLN  27  -8.320   0.235  -5.497
   74    H    GLN  28           H        GLN  28  -3.218  -1.032  -0.780
   75    HA   GLN  28           HA       GLN  28  -0.773  -0.110  -2.136
   76   1HB   GLN  28          2HB       GLN  28  -0.832   1.927  -0.742
   77   2HB   GLN  28          1HB       GLN  28  -2.218   1.814  -1.818
   78   1HG   GLN  28          2HG       GLN  28  -3.603   1.041   0.026
   79   2HG   GLN  28          1HG       GLN  28  -2.215   1.110   1.109
   80   1HE2  GLN  28          1HE2      GLN  28  -3.199   2.591   2.469
   81   2HE2  GLN  28          2HE2      GLN  28  -3.432   4.245   2.027
   82    H    SER  29           H        SER  29  -2.196  -1.767   0.456
   83    HA   SER  29           HA       SER  29   0.091  -1.503   2.223
   84   1HB   SER  29          2HB       SER  29  -2.462  -3.108   2.448
   85   2HB   SER  29          1HB       SER  29  -1.199  -3.087   3.678
   86    HG   SER  29           HG       SER  29  -2.238  -0.654   2.764
   87    H    TYR  30           H        TYR  30  -0.675  -3.351  -0.453
   88    HA   TYR  30           HA       TYR  30   0.933  -5.627   0.467
   89   1HB   TYR  30          2HB       TYR  30  -0.079  -6.958  -1.163
   90   2HB   TYR  30          1HB       TYR  30  -1.391  -5.911  -0.638
   91    HD1  TYR  30           1HD      TYR  30  -2.192  -4.098  -2.106
   92    HD2  TYR  30           2HD      TYR  30   0.803  -6.832  -3.392
   93    HE1  TYR  30           1HE      TYR  30  -2.578  -3.415  -4.439
   94    HE2  TYR  30           2HE      TYR  30   0.430  -6.154  -5.724
   95    HH   TYR  30           HH       TYR  30  -1.353  -5.144  -7.086
   96    H    LEU  31           H        LEU  31   1.219  -2.775  -1.217
   97    HA   LEU  31           HA       LEU  31   3.053  -3.594  -3.253
   98   1HB   LEU  31          2HB       LEU  31   2.494  -0.877  -2.060
   99   2HB   LEU  31          1HB       LEU  31   3.526  -1.156  -3.450
  100    HG   LEU  31           HG       LEU  31   0.582  -1.819  -3.348
  101   1HD1  LEU  31          1HD1      LEU  31   0.938   0.587  -3.243
  102   2HD1  LEU  31          2HD1      LEU  31   0.298   0.117  -4.818
  103   3HD1  LEU  31          3HD1      LEU  31   2.010   0.501  -4.641
  104   1HD2  LEU  31          1HD2      LEU  31   0.819  -2.091  -5.770
  105   2HD2  LEU  31          2HD2      LEU  31   1.839  -3.228  -4.888
  106   3HD2  LEU  31          3HD2      LEU  31   2.553  -1.798  -5.631
  107    H    ASP  32           H        ASP  32   3.300  -3.378   0.050
  108    HA   ASP  32           HA       ASP  32   6.203  -3.525  -0.083
  109   1HB   ASP  32          2HB       ASP  32   5.784  -1.151   0.335
  110   2HB   ASP  32          1HB       ASP  32   4.755  -1.558   1.705
  111    H    SEP  33           H        SEP  33   6.034  -5.677   0.494
  112    HA   SEP  33           HA       SEP  33   4.577  -6.461   2.862
  113   1HB   SEP  33          1HB       SEP  33   4.503  -8.172   1.310
  114   2HB   SEP  33          2HB       SEP  33   6.144  -7.872   0.745
  115    H    GLY  34           H        GLY  34   7.617  -5.178   2.209
  116   1HA   GLY  34          2HA       GLY  34   8.638  -4.704   4.566
  117   2HA   GLY  34          1HA       GLY  34   8.874  -6.445   4.535
  118    H    ILE  35           H        ILE  35   9.259  -6.066   1.491
  119    HA   ILE  35           HA       ILE  35  12.095  -5.304   1.684
  120    HB   ILE  35           HB       ILE  35  12.402  -6.717  -0.369
  121   1HG1  ILE  35          2HG1      ILE  35   9.633  -7.712   0.350
  122   2HG1  ILE  35          1HG1      ILE  35  10.007  -6.712  -1.049
  123   1HG2  ILE  35          1HG2      ILE  35  11.360  -8.152   2.068
  124   2HG2  ILE  35          2HG2      ILE  35  12.975  -7.462   1.905
  125   3HG2  ILE  35          3HG2      ILE  35  12.477  -8.797   0.865
  126   1HD1  ILE  35          1HD1      ILE  35  11.015  -9.499  -0.531
  127   2HD1  ILE  35          2HD1      ILE  35  11.445  -8.498  -1.919
  128   3HD1  ILE  35          3HD1      ILE  35   9.776  -9.026  -1.693
  129    H    HIS  36           H        HIS  36   9.373  -3.941   0.864
  130    HA   HIS  36           HA       HIS  36   8.723  -2.252  -0.509
  131   1HB   HIS  36          2HB       HIS  36  11.659  -1.932  -1.146
  132   2HB   HIS  36          1HB       HIS  36  10.404  -0.702  -1.245
  133    HD1  HIS  36           1HD      HIS  36  10.175   0.768   0.779
  134    HD2  HIS  36           2HD      HIS  36  12.132  -2.803   1.619
  135    HE1  HIS  36           1HE      HIS  36  10.949   0.930   3.182
  136    H    SEP  37           H        SEP  37   9.598  -5.070  -1.608
  137    HA   SEP  37           HA       SEP  37   9.541  -6.174  -3.597
  138   1HB   SEP  37          1HB       SEP  37   7.413  -4.461  -3.587
  139   2HB   SEP  37          2HB       SEP  37   8.223  -3.999  -5.083
  140    H    GLY  38           H        GLY  38  11.735  -4.219  -3.045
  141   1HA   GLY  38          2HA       GLY  38  12.623  -3.891  -5.843
  142   2HA   GLY  38          1HA       GLY  38  12.916  -2.651  -4.634
  143    H    ALA  39           H        ALA  39  13.165  -5.610  -3.150
  144    HA   ALA  39           HA       ALA  39  16.094  -5.513  -3.350
  145   1HB   ALA  39          1HB       ALA  39  15.173  -5.261  -1.105
  146   2HB   ALA  39          2HB       ALA  39  16.111  -6.749  -1.240
  147   3HB   ALA  39          3HB       ALA  39  14.348  -6.812  -1.261
  148    H    THR  40           H        THR  40  13.972  -6.922  -5.115
  149    HA   THR  40           HA       THR  40  15.423  -9.472  -5.246
  150    HB   THR  40           HB       THR  40  13.317  -9.948  -4.098
  151    HG1  THR  40           1HG      THR  40  13.289 -11.732  -5.223
  152   1HG2  THR  40          1HG2      THR  40  12.009  -8.065  -4.993
  153   2HG2  THR  40          2HG2      THR  40  11.168  -9.602  -5.194
  154   3HG2  THR  40          3HG2      THR  40  11.974  -8.851  -6.571
  155    H    THR  41           H        THR  41  14.711  -6.716  -6.763
  156    HA   THR  41           HA       THR  41  14.708  -7.983  -9.424
  157    HB   THR  41           HB       THR  41  13.435  -5.328  -8.730
  158    HG1  THR  41           1HG      THR  41  11.478  -6.572  -9.251
  159   1HG2  THR  41          1HG2      THR  41  14.280  -5.427 -11.022
  160   2HG2  THR  41          2HG2      THR  41  12.517  -5.452 -11.004
  161   3HG2  THR  41          3HG2      THR  41  13.417  -6.942 -11.284
  162    H    THR  42           H        THR  42  15.642  -5.116  -7.553
  163    HA   THR  42           HA       THR  42  18.015  -4.871  -9.267
  164    HB   THR  42           HB       THR  42  16.680  -3.118 -10.095
  165    HG1  THR  42           1HG      THR  42  17.883  -1.434  -8.315
  166   1HG2  THR  42          1HG2      THR  42  15.475  -1.523  -8.710
  167   2HG2  THR  42          2HG2      THR  42  16.069  -2.310  -7.249
  168   3HG2  THR  42          3HG2      THR  42  14.963  -3.165  -8.323
  169    H    ALA  43           H        ALA  43  19.233  -5.883  -7.642
  170    HA   ALA  43           HA       ALA  43  20.369  -4.135  -5.734
  171   1HB   ALA  43          1HB       ALA  43  18.618  -6.303  -4.577
  172   2HB   ALA  43          2HB       ALA  43  18.311  -4.569  -4.504
  173   3HB   ALA  43          3HB       ALA  43  19.704  -5.254  -3.668
  174    HA   PRO  44           HA       PRO  44  22.263  -8.630  -5.278
  175   1HB   PRO  44          2HB       PRO  44  21.093  -9.943  -7.661
  176   2HB   PRO  44          1HB       PRO  44  21.366 -10.589  -6.040
  177   1HG   PRO  44          2HG       PRO  44  18.909  -9.992  -6.895
  178   2HG   PRO  44          1HG       PRO  44  19.395  -9.705  -5.213
  179   1HD   PRO  44          2HD       PRO  44  19.123  -7.757  -7.469
  180   2HD   PRO  44          1HD       PRO  44  18.679  -7.572  -5.761
  181   1HN   NH2  45          1H        NH2  45  23.993  -7.308  -5.938
  182   2HN   NH2  45          2H        NH2  45  24.616  -7.345  -7.549
  Start of MODEL    8
    1   1H    ACE  18          1HA       ACE  18 -19.759   2.496   1.161
    2   2H    ACE  18          2HA       ACE  18 -18.971   3.495   0.000
    3   3H    ACE  18          3HA       ACE  18 -18.109   2.949   1.388
    4    H    LYS  19           H        LYS  19 -17.123   2.506  -1.219
    5    HA   LYS  19           HA       LYS  19 -16.628  -0.280  -1.190
    6   1HB   LYS  19          2HB       LYS  19 -18.851  -0.446  -2.159
    7   2HB   LYS  19          1HB       LYS  19 -18.438   0.741  -3.388
    8   1HG   LYS  19          2HG       LYS  19 -18.403  -1.485  -4.323
    9   2HG   LYS  19          1HG       LYS  19 -16.775  -0.806  -4.313
   10   1HD   LYS  19          2HD       LYS  19 -16.578  -3.058  -3.590
   11   2HD   LYS  19          1HD       LYS  19 -16.392  -2.051  -2.154
   12   1HE   LYS  19          2HE       LYS  19 -17.823  -3.964  -1.690
   13   2HE   LYS  19          1HE       LYS  19 -18.731  -2.457  -1.564
   14   1HZ   LYS  19          1HZ       LYS  19 -19.982  -4.145  -2.750
   15   2HZ   LYS  19          2HZ       LYS  19 -18.748  -4.298  -3.896
   16   3HZ   LYS  19          3HZ       LYS  19 -19.618  -2.853  -3.779
   17    H    ALA  20           H        ALA  20 -16.548   2.775  -2.901
   18    HA   ALA  20           HA       ALA  20 -14.238   1.937  -4.473
   19   1HB   ALA  20          1HB       ALA  20 -15.727   4.561  -4.458
   20   2HB   ALA  20          2HB       ALA  20 -15.987   3.231  -5.586
   21   3HB   ALA  20          3HB       ALA  20 -14.452   4.098  -5.585
   22    H    ALA  21           H        ALA  21 -14.629   2.878  -1.406
   23    HA   ALA  21           HA       ALA  21 -11.971   4.104  -1.319
   24   1HB   ALA  21          1HB       ALA  21 -12.699   5.813   0.257
   25   2HB   ALA  21          2HB       ALA  21 -14.363   5.243   0.123
   26   3HB   ALA  21          3HB       ALA  21 -13.560   5.961  -1.275
   27    H    VAL  22           H        VAL  22 -13.791   1.623  -0.387
   28    HA   VAL  22           HA       VAL  22 -12.476   1.425   2.244
   29    HB   VAL  22           HB       VAL  22 -14.962   1.645   2.387
   30   1HG1  VAL  22          1HG1      VAL  22 -15.538   0.441   0.343
   31   2HG1  VAL  22          2HG1      VAL  22 -16.358  -0.245   1.746
   32   3HG1  VAL  22          3HG1      VAL  22 -14.952  -1.062   1.059
   33   1HG2  VAL  22          1HG2      VAL  22 -13.825  -0.980   3.344
   34   2HG2  VAL  22          2HG2      VAL  22 -15.261  -0.180   3.983
   35   3HG2  VAL  22          3HG2      VAL  22 -13.676   0.573   4.165
   36    H    SER  23           H        SER  23 -12.855   0.088  -0.853
   37    HA   SER  23           HA       SER  23 -11.577  -2.418   0.033
   38   1HB   SER  23          2HB       SER  23 -12.581  -3.555  -1.846
   39   2HB   SER  23          1HB       SER  23 -13.855  -2.703  -0.972
   40    HG   SER  23           HG       SER  23 -13.109  -2.440  -3.530
   41    H    HIS  24           H        HIS  24 -10.999   0.463  -1.438
   42    HA   HIS  24           HA       HIS  24  -9.099  -0.592  -3.394
   43   1HB   HIS  24          2HB       HIS  24 -10.249   2.142  -2.892
   44   2HB   HIS  24          1HB       HIS  24  -8.830   1.921  -3.911
   45    HD1  HIS  24           1HD      HIS  24  -9.345   1.559  -6.329
   46    HD2  HIS  24           2HD      HIS  24 -12.515   0.489  -3.866
   47    HE1  HIS  24           1HE      HIS  24 -11.245   0.897  -7.863
   48    H    TRP  25           H        TRP  25  -8.915  -0.340  -0.271
   49    HA   TRP  25           HA       TRP  25  -6.336   1.063  -0.198
   50   1HB   TRP  25          2HB       TRP  25  -6.609   1.150   2.237
   51   2HB   TRP  25          1HB       TRP  25  -7.982   1.878   1.419
   52    HD1  TRP  25           HD       TRP  25  -8.627  -1.676   1.132
   53    HE1  TRP  25           1HE      TRP  25 -10.159  -2.517   3.023
   54    HE3  TRP  25           3HE      TRP  25  -8.263   2.314   4.301
   55    HZ2  TRP  25           2HZ      TRP  25 -11.094  -1.604   5.525
   56    HZ3  TRP  25           3HZ      TRP  25  -9.507   2.256   6.418
   57    HH2  TRP  25           HH       TRP  25 -10.895   0.338   7.019
   58    H    GLN  26           H        GLN  26  -7.531  -1.961  -0.580
   59    HA   GLN  26           HA       GLN  26  -5.578  -3.360   1.057
   60   1HB   GLN  26          2HB       GLN  26  -7.915  -4.213   0.717
   61   2HB   GLN  26          1HB       GLN  26  -7.511  -4.497  -0.970
   62   1HG   GLN  26          2HG       GLN  26  -7.328  -6.560   0.200
   63   2HG   GLN  26          1HG       GLN  26  -5.703  -6.024  -0.224
   64   1HE2  GLN  26          1HE2      GLN  26  -4.309  -5.332   1.400
   65   2HE2  GLN  26          2HE2      GLN  26  -4.606  -5.661   3.069
   66    H    GLN  27           H        GLN  27  -6.002  -2.270  -2.200
   67    HA   GLN  27           HA       GLN  27  -3.875  -3.944  -3.242
   68   1HB   GLN  27          2HB       GLN  27  -4.334  -2.824  -5.387
   69   2HB   GLN  27          1HB       GLN  27  -5.787  -3.515  -4.678
   70   1HG   GLN  27          2HG       GLN  27  -6.475  -1.445  -5.458
   71   2HG   GLN  27          1HG       GLN  27  -6.211  -1.175  -3.736
   72   1HE2  GLN  27          1HE2      GLN  27  -5.707   0.931  -3.742
   73   2HE2  GLN  27          2HE2      GLN  27  -4.339   1.601  -4.549
   74    H    GLN  28           H        GLN  28  -3.679  -1.585  -1.212
   75    HA   GLN  28           HA       GLN  28  -1.288  -0.415  -2.468
   76   1HB   GLN  28          2HB       GLN  28  -1.755   1.724  -1.431
   77   2HB   GLN  28          1HB       GLN  28  -3.129   1.243  -2.417
   78   1HG   GLN  28          2HG       GLN  28  -4.368   0.589  -0.468
   79   2HG   GLN  28          1HG       GLN  28  -2.969   0.875   0.565
   80   1HE2  GLN  28          1HE2      GLN  28  -5.525   2.332  -1.276
   81   2HE2  GLN  28          2HE2      GLN  28  -5.350   3.930  -0.642
   82    H    SER  29           H        SER  29  -2.711  -2.013   0.157
   83    HA   SER  29           HA       SER  29  -0.723  -1.228   2.107
   84   1HB   SER  29          2HB       SER  29  -3.015  -1.680   2.843
   85   2HB   SER  29          1HB       SER  29  -2.895  -3.333   2.239
   86    HG   SER  29           HG       SER  29  -2.268  -2.504   4.622
   87    H    TYR  30           H        TYR  30  -0.998  -3.571  -0.352
   88    HA   TYR  30           HA       TYR  30   0.825  -5.439   0.930
   89   1HB   TYR  30          2HB       TYR  30   0.338  -6.942  -0.776
   90   2HB   TYR  30          1HB       TYR  30  -1.169  -6.047  -0.629
   91    HD1  TYR  30           1HD      TYR  30  -1.640  -4.199  -2.302
   92    HD2  TYR  30           2HD      TYR  30   1.518  -7.005  -2.805
   93    HE1  TYR  30           1HE      TYR  30  -1.543  -3.655  -4.699
   94    HE2  TYR  30           2HE      TYR  30   1.624  -6.467  -5.201
   95    HH   TYR  30           HH       TYR  30   0.223  -5.532  -6.941
   96    H    LEU  31           H        LEU  31   1.147  -2.575  -0.641
   97    HA   LEU  31           HA       LEU  31   3.430  -3.190  -2.282
   98   1HB   LEU  31          2HB       LEU  31   2.336  -0.533  -1.351
   99   2HB   LEU  31          1HB       LEU  31   3.602  -0.739  -2.545
  100    HG   LEU  31           HG       LEU  31   0.767  -1.730  -2.860
  101   1HD1  LEU  31          1HD1      LEU  31   0.846   0.697  -2.858
  102   2HD1  LEU  31          2HD1      LEU  31   0.535   0.089  -4.483
  103   3HD1  LEU  31          3HD1      LEU  31   2.143   0.672  -4.053
  104   1HD2  LEU  31          1HD2      LEU  31   2.383  -3.067  -4.093
  105   2HD2  LEU  31          2HD2      LEU  31   3.070  -1.608  -4.805
  106   3HD2  LEU  31          3HD2      LEU  31   1.418  -2.085  -5.195
  107    H    ASP  32           H        ASP  32   2.953  -2.888   0.987
  108    HA   ASP  32           HA       ASP  32   5.818  -2.439   1.430
  109   1HB   ASP  32          2HB       ASP  32   4.746  -0.324   1.964
  110   2HB   ASP  32          1HB       ASP  32   3.575  -1.142   2.993
  111    H    SEP  33           H        SEP  33   6.254  -4.559   1.879
  112    HA   SEP  33           HA       SEP  33   5.223  -5.552   4.422
  113   1HB   SEP  33          1HB       SEP  33   4.993  -7.026   1.800
  114   2HB   SEP  33          2HB       SEP  33   4.937  -7.852   3.357
  115    H    GLY  34           H        GLY  34   7.836  -4.670   2.910
  116   1HA   GLY  34          2HA       GLY  34   9.694  -5.895   4.486
  117   2HA   GLY  34          1HA       GLY  34   9.511  -6.999   3.133
  118    H    ILE  35           H        ILE  35   9.068  -4.987   1.135
  119    HA   ILE  35           HA       ILE  35  10.256  -3.760  -0.369
  120    HB   ILE  35           HB       ILE  35  11.884  -2.672   1.916
  121   1HG1  ILE  35          2HG1      ILE  35   9.533  -2.651   2.624
  122   2HG1  ILE  35          1HG1      ILE  35  10.111  -1.019   2.304
  123   1HG2  ILE  35          1HG2      ILE  35  12.548  -1.953  -0.299
  124   2HG2  ILE  35          2HG2      ILE  35  11.802  -0.609   0.565
  125   3HG2  ILE  35          3HG2      ILE  35  10.890  -1.478  -0.670
  126   1HD1  ILE  35          1HD1      ILE  35   8.388  -2.689   0.486
  127   2HD1  ILE  35          2HD1      ILE  35   8.996  -1.074   0.120
  128   3HD1  ILE  35          3HD1      ILE  35   7.870  -1.310   1.456
  129    H    HIS  36           H        HIS  36  11.176  -6.408   0.341
  130    HA   HIS  36           HA       HIS  36  12.859  -7.829  -0.212
  131   1HB   HIS  36          2HB       HIS  36  14.226  -5.380  -1.347
  132   2HB   HIS  36          1HB       HIS  36  14.689  -7.051  -1.645
  133    HD1  HIS  36           1HD      HIS  36  12.475  -8.493  -2.724
  134    HD2  HIS  36           2HD      HIS  36  12.738  -4.391  -3.322
  135    HE1  HIS  36           1HE      HIS  36  11.011  -7.970  -4.719
  136    H    SEP  37           H        SEP  37  13.130  -5.419   2.007
  137    HA   SEP  37           HA       SEP  37  14.469  -5.019   3.801
  138   1HB   SEP  37          1HB       SEP  37  14.093  -7.732   3.665
  139   2HB   SEP  37          2HB       SEP  37  15.849  -7.612   3.733
  140    H    GLY  38           H        GLY  38  15.536  -4.638   1.007
  141   1HA   GLY  38          2HA       GLY  38  18.380  -4.462   1.780
  142   2HA   GLY  38          1HA       GLY  38  17.912  -5.031   0.185
  143    H    ALA  39           H        ALA  39  15.724  -2.726   1.087
  144    HA   ALA  39           HA       ALA  39  17.249  -0.613  -0.292
  145   1HB   ALA  39          1HB       ALA  39  14.260  -1.024  -0.278
  146   2HB   ALA  39          2HB       ALA  39  15.349  -1.463  -1.595
  147   3HB   ALA  39          3HB       ALA  39  15.140   0.231  -1.151
  148    H    THR  40           H        THR  40  16.710  -1.392   2.669
  149    HA   THR  40           HA       THR  40  16.367   1.362   3.568
  150    HB   THR  40           HB       THR  40  14.783   0.692   5.357
  151    HG1  THR  40           1HG      THR  40  13.632  -1.398   4.727
  152   1HG2  THR  40          1HG2      THR  40  13.782   0.142   2.561
  153   2HG2  THR  40          2HG2      THR  40  13.944   1.734   3.303
  154   3HG2  THR  40          3HG2      THR  40  12.785   0.573   3.951
  155    H    THR  41           H        THR  41  18.509  -0.728   3.435
  156    HA   THR  41           HA       THR  41  19.019  -1.286   6.250
  157    HB   THR  41           HB       THR  41  21.016  -2.521   5.404
  158    HG1  THR  41           1HG      THR  41  20.856  -2.911   3.016
  159   1HG2  THR  41          1HG2      THR  41  18.378  -3.290   4.149
  160   2HG2  THR  41          2HG2      THR  41  18.902  -3.689   5.785
  161   3HG2  THR  41          3HG2      THR  41  19.752  -4.369   4.398
  162    H    THR  42           H        THR  42  20.129   0.766   3.666
  163    HA   THR  42           HA       THR  42  21.788   2.237   5.577
  164    HB   THR  42           HB       THR  42  22.867   1.694   2.820
  165    HG1  THR  42           1HG      THR  42  22.934   0.043   5.096
  166   1HG2  THR  42          1HG2      THR  42  24.182   2.447   5.435
  167   2HG2  THR  42          2HG2      THR  42  23.834   3.549   4.103
  168   3HG2  THR  42          3HG2      THR  42  25.002   2.245   3.886
  169    H    ALA  43           H        ALA  43  19.196   2.694   4.342
  170    HA   ALA  43           HA       ALA  43  17.990   4.337   3.332
  171   1HB   ALA  43          1HB       ALA  43  20.475   5.985   3.796
  172   2HB   ALA  43          2HB       ALA  43  19.193   5.713   4.975
  173   3HB   ALA  43          3HB       ALA  43  18.851   6.600   3.491
  174    HA   PRO  44           HA       PRO  44  20.529   3.689  -0.644
  175   1HB   PRO  44          2HB       PRO  44  18.405   1.774  -1.344
  176   2HB   PRO  44          1HB       PRO  44  20.158   1.577  -1.412
  177   1HG   PRO  44          2HG       PRO  44  18.674   0.304   0.426
  178   2HG   PRO  44          1HG       PRO  44  20.300   0.906   0.795
  179   1HD   PRO  44          2HD       PRO  44  17.638   2.115   1.461
  180   2HD   PRO  44          1HD       PRO  44  19.081   1.942   2.481
  181   1HN   NH2  45          1H        NH2  45  19.836   5.777  -1.200
  182   2HN   NH2  45          2H        NH2  45  18.361   6.065  -2.052
  Start of MODEL    9
    1   1H    ACE  18          1HA       ACE  18 -15.359   7.778   0.561
    2   2H    ACE  18          2HA       ACE  18 -15.638   6.627   1.813
    3   3H    ACE  18          3HA       ACE  18 -16.939   7.121   0.797
    4    H    LYS  19           H        LYS  19 -13.651   6.319  -0.238
    5    HA   LYS  19           HA       LYS  19 -14.159   3.676  -1.102
    6   1HB   LYS  19          2HB       LYS  19 -14.114   4.086  -3.553
    7   2HB   LYS  19          1HB       LYS  19 -15.573   4.686  -2.777
    8   1HG   LYS  19          2HG       LYS  19 -14.741   6.947  -2.859
    9   2HG   LYS  19          1HG       LYS  19 -13.196   6.389  -3.504
   10   1HD   LYS  19          2HD       LYS  19 -14.559   7.270  -5.298
   11   2HD   LYS  19          1HD       LYS  19 -14.374   5.527  -5.496
   12   1HE   LYS  19          2HE       LYS  19 -16.587   5.180  -4.513
   13   2HE   LYS  19          1HE       LYS  19 -16.769   6.920  -4.299
   14   1HZ   LYS  19          1HZ       LYS  19 -16.482   5.509  -6.897
   15   2HZ   LYS  19          2HZ       LYS  19 -16.630   7.183  -6.704
   16   3HZ   LYS  19          3HZ       LYS  19 -17.913   6.166  -6.276
   17    H    ALA  20           H        ALA  20 -12.318   6.641  -1.491
   18    HA   ALA  20           HA       ALA  20  -9.953   5.219  -2.382
   19   1HB   ALA  20          1HB       ALA  20 -10.312   8.138  -1.715
   20   2HB   ALA  20          2HB       ALA  20 -10.493   7.422  -3.316
   21   3HB   ALA  20          3HB       ALA  20  -8.919   7.414  -2.520
   22    H    ALA  21           H        ALA  21 -11.382   5.534   0.526
   23    HA   ALA  21           HA       ALA  21  -8.800   5.385   1.932
   24   1HB   ALA  21          1HB       ALA  21 -11.243   6.828   2.950
   25   2HB   ALA  21          2HB       ALA  21  -9.781   7.594   2.328
   26   3HB   ALA  21          3HB       ALA  21  -9.714   6.635   3.806
   27    H    VAL  22           H        VAL  22 -11.429   3.709   1.065
   28    HA   VAL  22           HA       VAL  22 -11.328   2.050   3.490
   29    HB   VAL  22           HB       VAL  22 -13.445   3.383   3.339
   30   1HG1  VAL  22          1HG1      VAL  22 -15.137   2.707   1.714
   31   2HG1  VAL  22          2HG1      VAL  22 -13.974   1.623   0.950
   32   3HG1  VAL  22          3HG1      VAL  22 -13.708   3.367   0.919
   33   1HG2  VAL  22          1HG2      VAL  22 -13.315   1.300   4.616
   34   2HG2  VAL  22          2HG2      VAL  22 -13.755   0.387   3.173
   35   3HG2  VAL  22          3HG2      VAL  22 -14.909   1.511   3.891
   36    H    SER  23           H        SER  23 -11.043   2.245   0.125
   37    HA   SER  23           HA       SER  23 -10.948  -0.685  -0.047
   38   1HB   SER  23          2HB       SER  23 -12.242   1.146  -2.076
   39   2HB   SER  23          1HB       SER  23 -11.974  -0.582  -2.301
   40    HG   SER  23           HG       SER  23 -13.224  -0.709  -0.203
   41    H    HIS  24           H        HIS  24  -9.369   2.197  -0.427
   42    HA   HIS  24           HA       HIS  24  -7.658   1.208  -2.596
   43   1HB   HIS  24          2HB       HIS  24  -8.260   3.919  -1.512
   44   2HB   HIS  24          1HB       HIS  24  -6.679   3.646  -2.238
   45    HD1  HIS  24           1HD      HIS  24  -6.663   4.307  -4.634
   46    HD2  HIS  24           2HD      HIS  24 -10.364   2.836  -3.450
   47    HE1  HIS  24           1HE      HIS  24  -8.155   4.415  -6.672
   48    H    TRP  25           H        TRP  25  -7.775   0.898   0.618
   49    HA   TRP  25           HA       TRP  25  -4.927   1.361   1.096
   50   1HB   TRP  25          2HB       TRP  25  -5.491   0.791   3.470
   51   2HB   TRP  25          1HB       TRP  25  -6.342   2.196   2.844
   52    HD1  TRP  25           HD       TRP  25  -7.947  -0.912   1.590
   53    HE1  TRP  25           1HE      TRP  25 -10.082  -1.410   2.942
   54    HE3  TRP  25           3HE      TRP  25  -7.231   2.349   5.453
   55    HZ2  TRP  25           2HZ      TRP  25 -11.295  -0.539   5.343
   56    HZ3  TRP  25           3HZ      TRP  25  -8.916   2.456   7.237
   57    HH2  TRP  25           HH       TRP  25 -10.908   1.042   7.185
   58    H    GLN  26           H        GLN  26  -6.602  -0.995  -0.288
   59    HA   GLN  26           HA       GLN  26  -5.268  -3.217   1.075
   60   1HB   GLN  26          2HB       GLN  26  -7.465  -3.131  -0.992
   61   2HB   GLN  26          1HB       GLN  26  -6.718  -4.619  -0.435
   62   1HG   GLN  26          2HG       GLN  26  -7.849  -4.619   1.494
   63   2HG   GLN  26          1HG       GLN  26  -7.684  -2.877   1.707
   64   1HE2  GLN  26          1HE2      GLN  26  -8.821  -2.224  -0.866
   65   2HE2  GLN  26          2HE2      GLN  26 -10.520  -2.517  -0.746
   66    H    GLN  27           H        GLN  27  -5.527  -1.645  -2.073
   67    HA   GLN  27           HA       GLN  27  -3.650  -3.466  -3.289
   68   1HB   GLN  27          2HB       GLN  27  -3.850  -1.946  -5.269
   69   2HB   GLN  27          1HB       GLN  27  -5.366  -2.645  -4.725
   70   1HG   GLN  27          2HG       GLN  27  -5.865  -0.427  -5.235
   71   2HG   GLN  27          1HG       GLN  27  -5.751  -0.466  -3.480
   72   1HE2  GLN  27          1HE2      GLN  27  -4.072   0.595  -2.460
   73   2HE2  GLN  27          2HE2      GLN  27  -3.043   1.715  -3.280
   74    H    GLN  28           H        GLN  28  -2.932  -1.634  -0.970
   75    HA   GLN  28           HA       GLN  28  -0.382  -0.794  -2.105
   76   1HB   GLN  28          2HB       GLN  28  -0.523   1.370  -0.809
   77   2HB   GLN  28          1HB       GLN  28  -1.550   1.260  -2.230
   78   1HG   GLN  28          2HG       GLN  28  -3.038   2.143  -0.775
   79   2HG   GLN  28          1HG       GLN  28  -3.317   0.432  -0.451
   80   1HE2  GLN  28          1HE2      GLN  28  -2.639  -0.446   1.479
   81   2HE2  GLN  28          2HE2      GLN  28  -2.139   0.521   2.821
   82    H    SER  29           H        SER  29  -2.174  -2.200   0.368
   83    HA   SER  29           HA       SER  29  -0.176  -1.801   2.437
   84   1HB   SER  29          2HB       SER  29  -2.813  -3.245   2.325
   85   2HB   SER  29          1HB       SER  29  -1.699  -3.498   3.669
   86    HG   SER  29           HG       SER  29  -3.035  -1.839   4.252
   87    H    TYR  30           H        TYR  30  -0.725  -3.968  -0.127
   88    HA   TYR  30           HA       TYR  30   0.799  -6.115   1.148
   89   1HB   TYR  30          2HB       TYR  30   0.057  -7.545  -0.571
   90   2HB   TYR  30          1HB       TYR  30  -1.333  -6.527  -0.213
   91    HD1  TYR  30           1HD      TYR  30   0.885  -7.702  -2.746
   92    HD2  TYR  30           2HD      TYR  30  -1.741  -4.508  -1.749
   93    HE1  TYR  30           1HE      TYR  30   0.752  -7.080  -5.119
   94    HE2  TYR  30           2HE      TYR  30  -1.882  -3.876  -4.122
   95    HH   TYR  30           HH       TYR  30  -0.791  -5.877  -6.625
   96    H    LEU  31           H        LEU  31   1.350  -3.403  -0.709
   97    HA   LEU  31           HA       LEU  31   3.607  -4.510  -2.180
   98   1HB   LEU  31          2HB       LEU  31   2.419  -1.740  -2.088
   99   2HB   LEU  31          1HB       LEU  31   3.828  -2.164  -3.040
  100    HG   LEU  31           HG       LEU  31   1.119  -3.444  -3.397
  101   1HD1  LEU  31          1HD1      LEU  31   0.940  -2.043  -5.410
  102   2HD1  LEU  31          2HD1      LEU  31   2.409  -1.193  -4.931
  103   3HD1  LEU  31          3HD1      LEU  31   0.962  -1.088  -3.927
  104   1HD2  LEU  31          1HD2      LEU  31   2.990  -4.815  -4.147
  105   2HD2  LEU  31          2HD2      LEU  31   3.608  -3.468  -5.102
  106   3HD2  LEU  31          3HD2      LEU  31   2.064  -4.210  -5.520
  107    H    ASP  32           H        ASP  32   3.146  -3.597   0.895
  108    HA   ASP  32           HA       ASP  32   5.905  -2.603   1.163
  109   1HB   ASP  32          2HB       ASP  32   4.140  -0.863   1.637
  110   2HB   ASP  32          1HB       ASP  32   3.613  -1.860   2.989
  111    H    SEP  33           H        SEP  33   4.787  -5.330   1.253
  112    HA   SEP  33           HA       SEP  33   4.642  -6.230   3.933
  113   1HB   SEP  33          1HB       SEP  33   4.965  -8.493   2.950
  114   2HB   SEP  33          2HB       SEP  33   3.705  -7.566   2.139
  115    H    GLY  34           H        GLY  34   7.303  -5.918   1.632
  116   1HA   GLY  34          2HA       GLY  34   9.284  -5.572   3.539
  117   2HA   GLY  34          1HA       GLY  34   9.222  -7.298   3.215
  118    H    ILE  35           H        ILE  35   8.761  -4.573   0.988
  119    HA   ILE  35           HA       ILE  35  11.208  -5.404  -0.418
  120    HB   ILE  35           HB       ILE  35  10.023  -4.804  -2.568
  121   1HG1  ILE  35          2HG1      ILE  35   7.538  -5.195  -0.891
  122   2HG1  ILE  35          1HG1      ILE  35   8.128  -3.619  -1.408
  123   1HG2  ILE  35          1HG2      ILE  35  10.521  -7.102  -1.890
  124   2HG2  ILE  35          2HG2      ILE  35   9.004  -7.002  -2.786
  125   3HG2  ILE  35          3HG2      ILE  35   8.982  -7.179  -1.032
  126   1HD1  ILE  35          1HD1      ILE  35   7.823  -4.243  -3.728
  127   2HD1  ILE  35          2HD1      ILE  35   6.321  -4.447  -2.826
  128   3HD1  ILE  35          3HD1      ILE  35   7.297  -5.855  -3.242
  129    H    HIS  36           H        HIS  36  10.118  -3.099   1.382
  130    HA   HIS  36           HA       HIS  36  10.548  -0.886   1.666
  131   1HB   HIS  36          2HB       HIS  36  12.469  -1.191  -0.649
  132   2HB   HIS  36          1HB       HIS  36  12.501   0.051   0.598
  133    HD1  HIS  36           1HD      HIS  36  13.920  -0.452   2.621
  134    HD2  HIS  36           2HD      HIS  36  13.049  -3.847   0.385
  135    HE1  HIS  36           1HE      HIS  36  15.274  -2.336   3.632
  136    H    SEP  37           H        SEP  37   8.880  -2.049  -0.807
  137    HA   SEP  37           HA       SEP  37   7.513  -1.209  -2.421
  138   1HB   SEP  37          1HB       SEP  37   6.887   0.147  -0.296
  139   2HB   SEP  37          2HB       SEP  37   7.713   1.482  -1.097
  140    H    GLY  38           H        GLY  38  10.512  -0.886  -2.667
  141   1HA   GLY  38          2HA       GLY  38  10.533   1.341  -4.606
  142   2HA   GLY  38          1HA       GLY  38  11.952   0.757  -3.750
  143    H    ALA  39           H        ALA  39   9.825  -1.674  -4.848
  144    HA   ALA  39           HA       ALA  39  11.795  -2.531  -6.809
  145   1HB   ALA  39          1HB       ALA  39  10.530  -4.621  -6.864
  146   2HB   ALA  39          2HB       ALA  39   9.301  -3.909  -5.818
  147   3HB   ALA  39          3HB       ALA  39  10.937  -4.164  -5.210
  148    H    THR  40           H        THR  40   9.537  -0.337  -7.025
  149    HA   THR  40           HA       THR  40   8.347  -1.286  -9.533
  150    HB   THR  40           HB       THR  40   7.577   1.144  -7.910
  151    HG1  THR  40           1HG      THR  40   7.207  -1.216  -7.130
  152   1HG2  THR  40          1HG2      THR  40   5.538   1.104  -9.275
  153   2HG2  THR  40          2HG2      THR  40   6.177  -0.262 -10.190
  154   3HG2  THR  40          3HG2      THR  40   6.975   1.308 -10.277
  155    H    THR  41           H        THR  41  10.320   1.247  -8.145
  156    HA   THR  41           HA       THR  41  11.580   1.830 -10.621
  157    HB   THR  41           HB       THR  41   9.563   3.059 -11.132
  158    HG1  THR  41           1HG      THR  41  10.883   4.506 -11.908
  159   1HG2  THR  41          1HG2      THR  41   8.846   4.956  -9.676
  160   2HG2  THR  41          2HG2      THR  41   9.976   4.379  -8.452
  161   3HG2  THR  41          3HG2      THR  41   8.620   3.367  -8.947
  162    H    THR  42           H        THR  42  12.083   1.198  -7.783
  163    HA   THR  42           HA       THR  42  13.655   1.649  -6.205
  164    HB   THR  42           HB       THR  42  14.693   3.923  -7.888
  165    HG1  THR  42           1HG      THR  42  14.328   1.853  -9.095
  166   1HG2  THR  42          1HG2      THR  42  16.038   1.913  -6.076
  167   2HG2  THR  42          2HG2      THR  42  15.713   3.603  -5.691
  168   3HG2  THR  42          3HG2      THR  42  16.854   3.195  -6.972
  169    H    ALA  43           H        ALA  43  11.109   3.408  -6.824
  170    HA   ALA  43           HA       ALA  43  10.030   5.214  -5.925
  171   1HB   ALA  43          1HB       ALA  43  10.065   3.695  -4.024
  172   2HB   ALA  43          2HB       ALA  43  10.185   5.371  -3.488
  173   3HB   ALA  43          3HB       ALA  43  11.622   4.350  -3.515
  174    HA   PRO  44           HA       PRO  44  13.645   8.103  -6.559
  175   1HB   PRO  44          2HB       PRO  44  11.607   9.487  -8.195
  176   2HB   PRO  44          1HB       PRO  44  13.269   9.051  -8.602
  177   1HG   PRO  44          2HG       PRO  44  11.192   7.750  -9.670
  178   2HG   PRO  44          1HG       PRO  44  12.689   6.902  -9.237
  179   1HD   PRO  44          2HD       PRO  44  10.077   7.010  -7.773
  180   2HD   PRO  44          1HD       PRO  44  11.168   5.632  -8.032
  181   1HN   NH2  45          1H        NH2  45  13.498   8.850  -4.430
  182   2HN   NH2  45          2H        NH2  45  12.453  10.144  -3.965
  Start of MODEL   10
    1   1H    ACE  18          1HA       ACE  18 -19.570  -1.172   0.665
    2   2H    ACE  18          2HA       ACE  18 -18.532   0.159   0.324
    3   3H    ACE  18          3HA       ACE  18 -18.247  -0.816   1.716
    4    H    LYS  19           H        LYS  19 -17.314  -0.305  -1.462
    5    HA   LYS  19           HA       LYS  19 -15.777  -2.785  -1.518
    6   1HB   LYS  19          2HB       LYS  19 -17.630  -1.893  -3.729
    7   2HB   LYS  19          1HB       LYS  19 -16.358  -3.085  -3.956
    8   1HG   LYS  19          2HG       LYS  19 -17.409  -4.535  -2.302
    9   2HG   LYS  19          1HG       LYS  19 -18.673  -3.333  -2.045
   10   1HD   LYS  19          2HD       LYS  19 -18.099  -4.616  -4.711
   11   2HD   LYS  19          1HD       LYS  19 -19.304  -5.222  -3.573
   12   1HE   LYS  19          2HE       LYS  19 -19.272  -2.464  -4.799
   13   2HE   LYS  19          1HE       LYS  19 -20.305  -3.800  -5.309
   14   1HZ   LYS  19          1HZ       LYS  19 -21.332  -3.796  -3.125
   15   2HZ   LYS  19          2HZ       LYS  19 -21.475  -2.272  -3.843
   16   3HZ   LYS  19          3HZ       LYS  19 -20.331  -2.528  -2.624
   17    H    ALA  20           H        ALA  20 -16.496   0.030  -3.603
   18    HA   ALA  20           HA       ALA  20 -13.820   0.202  -4.562
   19   1HB   ALA  20          1HB       ALA  20 -14.532   2.275  -5.622
   20   2HB   ALA  20          2HB       ALA  20 -16.016   2.268  -4.670
   21   3HB   ALA  20          3HB       ALA  20 -15.730   1.005  -5.868
   22    H    ALA  21           H        ALA  21 -15.317   1.187  -1.693
   23    HA   ALA  21           HA       ALA  21 -13.104   3.048  -1.111
   24   1HB   ALA  21          1HB       ALA  21 -15.278   4.173  -1.160
   25   2HB   ALA  21          2HB       ALA  21 -14.582   4.184   0.460
   26   3HB   ALA  21          3HB       ALA  21 -15.882   3.059   0.066
   27    H    VAL  22           H        VAL  22 -13.536   0.033  -0.742
   28    HA   VAL  22           HA       VAL  22 -12.591  -0.034   2.033
   29    HB   VAL  22           HB       VAL  22 -14.592  -2.028   0.962
   30   1HG1  VAL  22          1HG1      VAL  22 -13.134  -2.960   2.648
   31   2HG1  VAL  22          2HG1      VAL  22 -14.745  -2.721   3.325
   32   3HG1  VAL  22          3HG1      VAL  22 -13.447  -1.592   3.717
   33   1HG2  VAL  22          1HG2      VAL  22 -15.678   0.124   1.216
   34   2HG2  VAL  22          2HG2      VAL  22 -15.030   0.285   2.848
   35   3HG2  VAL  22          3HG2      VAL  22 -16.209  -0.976   2.488
   36    H    SER  23           H        SER  23 -12.376  -1.092  -1.200
   37    HA   SER  23           HA       SER  23 -10.441  -3.179  -0.435
   38   1HB   SER  23          2HB       SER  23 -10.875  -4.273  -2.541
   39   2HB   SER  23          1HB       SER  23 -12.423  -3.957  -1.757
   40    HG   SER  23           HG       SER  23 -11.873  -3.327  -4.154
   41    H    HIS  24           H        HIS  24 -10.435  -0.077  -1.213
   42    HA   HIS  24           HA       HIS  24  -8.256  -0.226  -3.170
   43   1HB   HIS  24          2HB       HIS  24  -8.616   2.105  -3.585
   44   2HB   HIS  24          1HB       HIS  24 -10.197   1.331  -3.557
   45    HD1  HIS  24           1HD      HIS  24  -9.025   4.401  -2.675
   46    HD2  HIS  24           2HD      HIS  24 -10.906   1.450  -0.438
   47    HE1  HIS  24           1HE      HIS  24 -10.047   5.567  -0.678
   48    H    TRP  25           H        TRP  25  -8.418  -0.533  -0.007
   49    HA   TRP  25           HA       TRP  25  -6.152   1.249   0.571
   50   1HB   TRP  25          2HB       TRP  25  -6.718   1.009   2.930
   51   2HB   TRP  25          1HB       TRP  25  -8.115   1.561   2.019
   52    HD1  TRP  25           HD       TRP  25  -8.003  -2.014   1.346
   53    HE1  TRP  25           1HE      TRP  25  -9.538  -3.317   2.949
   54    HE3  TRP  25           3HE      TRP  25  -8.800   1.626   4.840
   55    HZ2  TRP  25           2HZ      TRP  25 -10.914  -2.858   5.374
   56    HZ3  TRP  25           3HZ      TRP  25 -10.237   1.117   6.766
   57    HH2  TRP  25           HH       TRP  25 -11.275  -1.078   7.029
   58    H    GLN  26           H        GLN  26  -6.853  -1.893  -0.193
   59    HA   GLN  26           HA       GLN  26  -4.622  -2.997   1.361
   60   1HB   GLN  26          2HB       GLN  26  -6.619  -4.288   1.606
   61   2HB   GLN  26          1HB       GLN  26  -6.898  -4.304  -0.130
   62   1HG   GLN  26          2HG       GLN  26  -4.336  -5.458   0.667
   63   2HG   GLN  26          1HG       GLN  26  -5.741  -6.307   1.310
   64   1HE2  GLN  26          1HE2      GLN  26  -5.855  -4.565  -1.700
   65   2HE2  GLN  26          2HE2      GLN  26  -5.962  -5.948  -2.728
   66    H    GLN  27           H        GLN  27  -5.657  -2.169  -1.830
   67    HA   GLN  27           HA       GLN  27  -3.607  -3.669  -3.188
   68   1HB   GLN  27          2HB       GLN  27  -4.403  -2.499  -5.197
   69   2HB   GLN  27          1HB       GLN  27  -5.735  -3.210  -4.296
   70   1HG   GLN  27          2HG       GLN  27  -6.036  -0.914  -3.242
   71   2HG   GLN  27          1HG       GLN  27  -4.956  -0.324  -4.504
   72   1HE2  GLN  27          1HE2      GLN  27  -7.251  -2.930  -4.923
   73   2HE2  GLN  27          2HE2      GLN  27  -8.294  -2.094  -6.017
   74    H    GLN  28           H        GLN  28  -3.176  -1.387  -1.119
   75    HA   GLN  28           HA       GLN  28  -0.885  -0.247  -2.519
   76   1HB   GLN  28          2HB       GLN  28  -1.416   2.018  -1.633
   77   2HB   GLN  28          1HB       GLN  28  -2.574   1.449  -2.829
   78   1HG   GLN  28          2HG       GLN  28  -4.110   0.822  -1.019
   79   2HG   GLN  28          1HG       GLN  28  -2.955   1.445   0.158
   80   1HE2  GLN  28          1HE2      GLN  28  -4.436   2.953   0.930
   81   2HE2  GLN  28          2HE2      GLN  28  -4.857   4.368   0.033
   82    H    SER  29           H        SER  29  -2.124  -1.827   0.054
   83    HA   SER  29           HA       SER  29  -0.205  -0.720   1.983
   84   1HB   SER  29          2HB       SER  29  -2.513  -0.872   2.782
   85   2HB   SER  29          1HB       SER  29  -2.543  -2.596   2.410
   86    HG   SER  29           HG       SER  29  -2.101  -2.222   4.615
   87    H    TYR  30           H        TYR  30  -0.486  -3.200  -0.236
   88    HA   TYR  30           HA       TYR  30   1.066  -5.110   1.332
   89   1HB   TYR  30          2HB       TYR  30   0.605  -6.711  -0.353
   90   2HB   TYR  30          1HB       TYR  30  -0.889  -5.808  -0.135
   91    HD1  TYR  30           1HD      TYR  30   1.525  -6.954  -2.478
   92    HD2  TYR  30           2HD      TYR  30  -1.323  -3.868  -1.794
   93    HE1  TYR  30           1HE      TYR  30   1.487  -6.466  -4.886
   94    HE2  TYR  30           2HE      TYR  30  -1.372  -3.373  -4.203
   95    HH   TYR  30           HH       TYR  30  -0.075  -5.433  -6.531
   96    H    LEU  31           H        LEU  31   1.577  -2.563  -0.792
   97    HA   LEU  31           HA       LEU  31   4.021  -3.616  -1.940
   98   1HB   LEU  31          2HB       LEU  31   4.186  -1.228  -2.854
   99   2HB   LEU  31          1HB       LEU  31   2.902  -2.258  -3.453
  100    HG   LEU  31           HG       LEU  31   1.416  -1.113  -1.690
  101   1HD1  LEU  31          1HD1      LEU  31   2.111   1.162  -1.098
  102   2HD1  LEU  31          2HD1      LEU  31   3.693   0.857  -1.814
  103   3HD1  LEU  31          3HD1      LEU  31   3.175  -0.058  -0.399
  104   1HD2  LEU  31          1HD2      LEU  31   1.193  -0.766  -4.090
  105   2HD2  LEU  31          2HD2      LEU  31   2.469   0.449  -4.043
  106   3HD2  LEU  31          3HD2      LEU  31   0.942   0.741  -3.210
  107    H    ASP  32           H        ASP  32   3.290  -2.573   1.021
  108    HA   ASP  32           HA       ASP  32   6.013  -1.573   1.483
  109   1HB   ASP  32          2HB       ASP  32   3.440  -0.382   2.513
  110   2HB   ASP  32          1HB       ASP  32   4.987  -0.090   3.301
  111    H    SEP  33           H        SEP  33   4.181  -4.077   1.915
  112    HA   SEP  33           HA       SEP  33   3.976  -4.518   4.680
  113   1HB   SEP  33          1HB       SEP  33   2.918  -5.851   2.750
  114   2HB   SEP  33          2HB       SEP  33   4.453  -6.717   2.677
  115    H    GLY  34           H        GLY  34   6.579  -5.209   2.384
  116   1HA   GLY  34          2HA       GLY  34   8.469  -5.297   4.584
  117   2HA   GLY  34          1HA       GLY  34   8.284  -6.806   3.705
  118    H    ILE  35           H        ILE  35   8.160  -6.153   1.136
  119    HA   ILE  35           HA       ILE  35   9.340  -5.494  -0.697
  120    HB   ILE  35           HB       ILE  35  10.328  -3.340   1.162
  121   1HG1  ILE  35          2HG1      ILE  35   8.513  -3.206  -1.255
  122   2HG1  ILE  35          1HG1      ILE  35   7.946  -3.281   0.409
  123   1HG2  ILE  35          1HG2      ILE  35  12.087  -3.789  -0.435
  124   2HG2  ILE  35          2HG2      ILE  35  11.305  -2.257  -0.823
  125   3HG2  ILE  35          3HG2      ILE  35  10.936  -3.699  -1.768
  126   1HD1  ILE  35          1HD1      ILE  35   9.004  -1.156   0.888
  127   2HD1  ILE  35          2HD1      ILE  35   7.908  -1.009  -0.486
  128   3HD1  ILE  35          3HD1      ILE  35   9.649  -1.089  -0.752
  129    H    HIS  36           H        HIS  36  10.498  -7.267  -1.012
  130    HA   HIS  36           HA       HIS  36  12.252  -8.712  -0.990
  131   1HB   HIS  36          2HB       HIS  36  13.757  -6.111  -0.635
  132   2HB   HIS  36          1HB       HIS  36  14.503  -7.645  -1.064
  133    HD1  HIS  36           1HD      HIS  36  11.406  -7.552  -2.841
  134    HD2  HIS  36           2HD      HIS  36  15.131  -5.781  -3.338
  135    HE1  HIS  36           1HE      HIS  36  11.533  -6.832  -5.262
  136    H    SEP  37           H        SEP  37  12.163 -10.015   0.747
  137    HA   SEP  37           HA       SEP  37  12.300  -9.232   3.400
  138   1HB   SEP  37          1HB       SEP  37  11.505 -11.382   3.154
  139   2HB   SEP  37          2HB       SEP  37  12.729 -11.817   1.963
  140    H    GLY  38           H        GLY  38  14.713  -9.145   1.094
  141   1HA   GLY  38          2HA       GLY  38  16.886  -9.377   3.047
  142   2HA   GLY  38          1HA       GLY  38  17.071  -9.333   1.300
  143    H    ALA  39           H        ALA  39  15.061  -6.981   1.297
  144    HA   ALA  39           HA       ALA  39  17.117  -4.948   1.683
  145   1HB   ALA  39          1HB       ALA  39  15.832  -4.959  -0.401
  146   2HB   ALA  39          2HB       ALA  39  15.599  -3.459   0.496
  147   3HB   ALA  39          3HB       ALA  39  14.347  -4.701   0.515
  148    H    THR  40           H        THR  40  15.506  -6.342   3.881
  149    HA   THR  40           HA       THR  40  14.680  -3.874   5.260
  150    HB   THR  40           HB       THR  40  12.659  -5.089   4.735
  151    HG1  THR  40           1HG      THR  40  12.853  -4.156   6.863
  152   1HG2  THR  40          1HG2      THR  40  12.278  -7.379   5.504
  153   2HG2  THR  40          2HG2      THR  40  13.922  -7.448   6.139
  154   3HG2  THR  40          3HG2      THR  40  13.653  -7.310   4.401
  155    H    THR  41           H        THR  41  16.591  -6.672   5.250
  156    HA   THR  41           HA       THR  41  17.039  -6.560   8.149
  157    HB   THR  41           HB       THR  41  18.244  -8.687   7.886
  158    HG1  THR  41           1HG      THR  41  19.038  -8.786   5.875
  159   1HG2  THR  41          1HG2      THR  41  16.323 -10.095   7.283
  160   2HG2  THR  41          2HG2      THR  41  15.514  -8.688   6.590
  161   3HG2  THR  41          3HG2      THR  41  15.841  -8.753   8.322
  162    H    THR  42           H        THR  42  18.343  -5.455   5.251
  163    HA   THR  42           HA       THR  42  21.105  -5.463   6.176
  164    HB   THR  42           HB       THR  42  20.700  -5.946   3.815
  165    HG1  THR  42           1HG      THR  42  22.415  -4.208   4.760
  166   1HG2  THR  42          1HG2      THR  42  19.598  -3.137   3.663
  167   2HG2  THR  42          2HG2      THR  42  18.656  -4.622   3.518
  168   3HG2  THR  42          3HG2      THR  42  19.864  -4.221   2.298
  169    H    ALA  43           H        ALA  43  18.592  -3.704   7.047
  170    HA   ALA  43           HA       ALA  43  19.472  -1.030   6.608
  171   1HB   ALA  43          1HB       ALA  43  17.124  -1.543   7.004
  172   2HB   ALA  43          2HB       ALA  43  17.732  -0.392   8.195
  173   3HB   ALA  43          3HB       ALA  43  17.508  -2.084   8.639
  174    HA   PRO  44           HA       PRO  44  21.025  -1.274  11.186
  175   1HB   PRO  44          2HB       PRO  44  21.499  -3.748  12.214
  176   2HB   PRO  44          1HB       PRO  44  19.963  -2.897  12.413
  177   1HG   PRO  44          2HG       PRO  44  20.698  -5.053  10.475
  178   2HG   PRO  44          1HG       PRO  44  19.206  -4.847  11.413
  179   1HD   PRO  44          2HD       PRO  44  19.392  -4.173   8.797
  180   2HD   PRO  44          1HD       PRO  44  18.341  -3.308   9.935
  181   1HN   NH2  45          1H        NH2  45  22.337  -4.446  10.401
  182   2HN   NH2  45          2H        NH2  45  23.919  -3.899   9.976