*HEADER    ANTIBIOTIC                              16-JUN-03   1PP5              
*TITLE     STRUCTURE OF ANTIBACTERIAL PEPTIDE MICROCIN J25: A 21-                
*TITLE    2 RESIDUE LARIAT PROTOKNOT                                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: MICROCIN J25;                                              
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
*SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
*SOURCE   4 GENE: MCJA;                                                          
*SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   6 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   7 EXPRESSION_SYSTEM_STRAIN: DH5ALPHA;                                  
*SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PTUC202                                   
*KEYWDS    LARIAT, PROTOKNOT, BACKBONE-SIDECHAIN AMIDE LINKAGE                   
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    M.J.BAYRO, G.V.T.SWAPNA, Y.J.HUANG, L.-C.MA, J.MUKHOPADHYAY,          
*AUTHOR   2 R.H.EBRIGHT, G.T.MONTELIONE                                          
*REVDAT   1   28-OCT-03 1PP5    0                                                
-------------------------------

# created by  NOESY_Assign Version 1.1.2 Copyright(C) 1995-2002

  1 GLY   
         HN      1 GLY  HA2     4.00       #,both  c13.noesy
         HN      1 GLY  HA1     4.00       #,both  c13.noesy
         HN      2 GLY  HN      4.00       #,  n15.noesy
         HN      2 GLY  QA      5.60       #,i;one  n15.noesy
         HN      4 GLY  QA      6.00       #,m;one  n15.noesy
         HN      8 GLU  QB      6.00       #,m;db  c13.noesy
         HN      8 GLU  HG2     5.00       #,both  c13.noesy
         HN      8 GLU  HG3     5.00       #,both  c13.noesy
         HN     18 SER  HN      4.00       #,  n15.noesy
         HN     18 SER  HB2     5.00       #,both  n15.noesy
         HN     18 SER  HB3     5.00       #,both  n15.noesy
         HN     20 TYR  HA      4.00       #,  n15.noesy
         QA      2 GLY  HN      4.60       #i;one,  c13.noesy
         QA     18 SER  QB      6.00       #m;one,m;one  c13.noesy
         QA     20 TYR  QB      7.00       #m;one,m;db  c13.noesy
  2 GLY   
         HN      2 GLY  HA2     4.00       #,both  c13.noesy
         HN      2 GLY  HA1     4.00       #,both  c13.noesy
         HN      4 GLY  QA      6.00       #,m;one  n15.noesy
         HN     18 SER  HB2     5.00       #,both  n15.noesy
         HN     18 SER  HB3     5.00       #,both  n15.noesy
         HA2     3 ALA  HN      4.00       #both,  c13.noesy
         HA1     3 ALA  HN      4.00       #both,  c13.noesy
         QA     18 SER  HA      5.00       #m;one,  c13.noesy
         HA2    19 PHE  HN      5.00       #both,  n15.noesy
         HA1    19 PHE  HN      5.00       #both,  n15.noesy
  3 ALA   
         HN      3 ALA  HA      4.00       #,  c13.noesy
         HN      3 ALA  QB      4.60       #,i;Me  c13.noesy
         HN      4 GLY  HN      5.00       #,  n15.noesy
         HN     18 SER  QB      5.00       #,m;one  n15.noesy
         HA      3 ALA  QB      4.20       #, ;Me  c13.noesy
         HA      4 GLY  HN      4.00       #,  c13.noesy
         HA     19 PHE  QB      6.00       #,m;db  c13.noesy
         HA     19 PHE  CG      7.20       #,r;dd  c13.noesy
         QB      4 GLY  HN      6.00       #m;Me,  c13.noesy
  4 GLY   
         HN      4 GLY  HA2     5.00       #,both  n15.noesy
         HN      4 GLY  HA1     5.00       #,both  n15.noesy
         HN     18 SER  QB      6.00       #,m;one  n15.noesy
         HN     19 PHE  QB      5.00       #,m;db  c13.noesy
         HA2     5 HIS  HN      4.00       #both,  c13.noesy
         HA1     5 HIS  HN      4.00       #both,  c13.noesy
         QA      5 HIS  HE1     5.60       #i;one,  c13.noesy
         QA     19 PHE  HN      5.00       #m;one,  n15.noesy
         QA     19 PHE  QB      6.00       #m;one,m;db  c13.noesy
         QA     20 TYR  HN      5.00       #m;one,  n15.noesy
         HA2    20 TYR  HA      5.00       #both,  c13.noesy
         HA1    20 TYR  HA      5.00       #both,  c13.noesy
  5 HIS   
         HN      5 HIS  HA      4.00       #,  c13.noesy
         HN      5 HIS  HB2     4.00       #,both  n15.noesy
         HN      5 HIS  HB3     4.00       #,both  n15.noesy
         HN      6 VAL  HN      3.00       #,  n15.noesy
         HN     19 PHE  QB      6.00       #,m;db  n15.noesy
         HN     20 TYR  HN      5.00       #,  n15.noesy
         HA      5 HIS  HB2     5.00       #,both  c13.noesy
         HA      5 HIS  HB3     5.00       #,both  c13.noesy
         HA      6 VAL  HN      4.00       #,  n15.noesy
         QB      6 VAL  HN      4.60       #i;one,  n15.noesy
         HB2     6 VAL  HA      5.00       #both,  c13.noesy
         HB3     6 VAL  HA      5.00       #both,  c13.noesy
         QB      6 VAL  QQG     8.00       #i;one,q;dMe  c13.noesy
  6 VAL   
         HN      6 VAL  HA      4.00       #,  c13.noesy
         HN      6 VAL  HB      4.00       #,  c13.noesy
         HN      6 VAL  QQG     6.70       #,s;dMe  c13.noesy
         HN      6 VAL  QG2     6.00       #,m;bothMe  n15.noesy
         HN      7 PRO  QD      6.00       #,m;one  n15.noesy
         HN     19 PHE  QB      6.00       #,m;db  c13.noesy
         HN     19 PHE  CG      7.20       #,r;dd  n15.noesy
         HN     20 TYR  HN      4.00       #,  n15.noesy
         HN     21 GLY  QA      6.00       #,m;da  n15.noesy
         HA      6 VAL  HB      4.00       #,  c13.noesy
         HA      6 VAL  QG1     6.00       #,m;bothMe  c13.noesy
         HA      6 VAL  QG2     6.00       #,m;bothMe  c13.noesy
         HA      7 PRO  HD2     5.00       #,both  c13.noesy
         HA      7 PRO  HD3     5.00       #,both  c13.noesy
         HA     19 PHE  QB      6.00       #,m;db  c13.noesy
         HB      6 VAL  QG1     6.00       #,m;bothMe  c13.noesy
         HB      6 VAL  QG2     6.00       #,m;bothMe  c13.noesy
         HB     20 TYR  HN      5.00       #,  n15.noesy
         QQG     7 PRO  QG      8.40       #q;dMe,m;one  c13.noesy
         QQG    20 TYR  QB      8.40       #q;dMe,m;db  c13.noesy
         QQG    21 GLY  QA      8.40       #q;dMe,m;da  c13.noesy
         QQG     7 PRO  QD      8.40       #q;dMe,m;one  c13.noesy
  7 PRO   
         HA      7 PRO  HB2     4.00       #,both  c13.noesy
         HA      7 PRO  HB3     4.00       #,both  c13.noesy
         HA      7 PRO  QG      6.00       #,m;one  c13.noesy
         HA      8 GLU  HN      3.00       #,  c13.noesy
         HA      9 TYR  CZ      7.20       #,r;de  c13.noesy
         HA     19 PHE  HN      5.00       #,  n15.noesy
         HA     19 PHE  HA      3.00       #,  c13.noesy
         HA     19 PHE  CG      7.20       #,r;dd  c13.noesy
         HA     20 TYR  HN      4.00       #,  c13.noesy
         QB      7 PRO  QD      6.60       #i;one,m;one  c13.noesy
         HB2     8 GLU  HN      5.00       #both,  n15.noesy
         HB3     8 GLU  HN      5.00       #both,  n15.noesy
         QB      9 TYR  HN      6.00       #m;one,  n15.noesy
         QB      9 TYR  HB2     5.00       #m;one,both  c13.noesy
         QB      9 TYR  HB3     5.00       #m;one,both  c13.noesy
         QB      9 TYR  QB      7.00       #m;one,m;one  c13.noesy
         QG      7 PRO  HD2     6.00       #m;one,both  c13.noesy
         QG      7 PRO  HD3     6.00       #m;one,both  c13.noesy
         QG      7 PRO  HD2     6.00       #m;one,both  c13.noesy
         QG      7 PRO  HD3     6.00       #m;one,both  c13.noesy
         QG      9 TYR  QB      7.00       #m;one,m;one  c13.noesy
  8 GLU   
         HN      8 GLU  HA      4.00       #,  n15.noesy
         HN      8 GLU  QB      5.60       #,i;db  c13.noesy
         HN      8 GLU  HG2     5.00       #,both  n15.noesy
         HN      8 GLU  HG3     5.00       #,both  n15.noesy
         HN      9 TYR  HN      4.00       #,  n15.noesy
         HN     16 PRO  QB      6.00       #,m;one  n15.noesy
         HA      8 GLU  QB      5.60       #,i;db  c13.noesy
         HA      8 GLU  HG2     5.00       #,both  c13.noesy
         HA      8 GLU  HG3     5.00       #,both  c13.noesy
         HA      9 TYR  HN      4.00       #,  c13.noesy
         HA     16 PRO  QB      5.00       #,m;one  c13.noesy
         QB      8 GLU  HG2     5.60       #i;db,both  c13.noesy
         QB      8 GLU  HG3     5.60       #i;db,both  c13.noesy
         QB      9 TYR  HN      5.60       #i;db,  n15.noesy
         QB     10 PHE  HN      6.00       #m;db,  c13.noesy
         QB     10 PHE  HZ      6.00       #m;db,  c13.noesy
         QB     18 SER  HN      6.00       #m;db,  n15.noesy
         QB     20 TYR  HN      6.00       #m;db,  c13.noesy
         HG2    16 PRO  HA      5.00       #both,  c13.noesy
         HG3    16 PRO  HA      5.00       #both,  c13.noesy
         QG     16 PRO  QG      7.00       #m;one,m;one  c13.noesy
         QG     18 SER  HN      6.00       #m;one,  n15.noesy
         HG2    19 PHE  HA      5.00       #both,  c13.noesy
         HG3    19 PHE  HA      5.00       #both,  c13.noesy
         QG     20 TYR  HN      6.00       #m;one,  n15.noesy
         QG     20 TYR  QB      7.00       #m;one,m;db  c13.noesy
  9 TYR   
         HN      9 TYR  HA      4.00       #,  c13.noesy
         HN      9 TYR  HB2     5.00       #,both  n15.noesy
         HN      9 TYR  HB3     5.00       #,both  n15.noesy
         HN     10 PHE  HN      4.00       #,  n15.noesy
         HA      9 TYR  HB2     4.00       #,both  c13.noesy
         HA      9 TYR  HB3     4.00       #,both  c13.noesy
         HA      9 TYR  CG      6.00       #,m;dd  c13.noesy
         HA     10 PHE  HN      4.00       #,  c13.noesy
         HA     11 VAL  HN      4.00       #,  c13.noesy
         QB     10 PHE  HN      4.60       #i;one,  n15.noesy
         QB     16 PRO  QB      7.00       #m;one,m;one  c13.noesy
         QB     16 PRO  QG      7.00       #m;one,m;one  c13.noesy
         CG     14 GLY  QA      8.20       #r;dd,m;one  c13.noesy
         CG     17 ILE  HG13    7.20       #r;dd,  c13.noesy
         CZ     18 SER  HA      7.20       #r;de,  c13.noesy
         CZ     19 PHE  HN      7.20       #r;de,  n15.noesy
         CZ     19 PHE  QB      8.20       #r;de,m;db  c13.noesy
 10 PHE   
         HN     10 PHE  HA      5.00       #,  c13.noesy
         HN     10 PHE  HB2     5.00       #,both  c13.noesy
         HN     10 PHE  HB3     5.00       #,both  c13.noesy
         HN     11 VAL  HA      5.00       #,  c13.noesy
         HN     11 VAL  QQG     7.40       #,q;dMe  c13.noesy
         HA     10 PHE  HB2     4.00       #,both  c13.noesy
         HA     10 PHE  HB3     4.00       #,both  c13.noesy
         HA     11 VAL  HN      5.00       #,  c13.noesy
         QB     10 PHE  CG      6.60       #i;one,m;dd  c13.noesy
         QB     10 PHE  CZ      6.60       #i;one,m;de  c13.noesy
         HB2    11 VAL  HN      5.00       #both,  c13.noesy
         HB3    11 VAL  HN      5.00       #both,  c13.noesy
         QB     16 PRO  HG2     6.00       #m;one,both  c13.noesy
         QB     16 PRO  HG3     6.00       #m;one,both  c13.noesy
         HZ     11 VAL  QQG     7.40       #,q;dMe  c13.noesy
         HZ     16 PRO  HA      5.00       #,  c13.noesy
         HZ     16 PRO  QD      6.00       #,m;one  c13.noesy
 11 VAL   
         HN     11 VAL  HA      5.00       #,  c13.noesy
         HN     11 VAL  HB      5.00       #,  n15.noesy
         HN     11 VAL  QQG     6.70       #,s;dMe  c13.noesy
         HN     15 THR  QG2     6.00       #,m;Me  c13.noesy
         HN     16 PRO  QG      6.00       #,m;one  n15.noesy
         HA     11 VAL  HB      5.00       #,  c13.noesy
         HA     11 VAL  QQG     5.60       #,i;dMe  c13.noesy
         HA     12 GLY  HN      3.00       #,  c13.noesy
         HA     16 PRO  QG      6.00       #,m;one  c13.noesy
         HB     11 VAL  QQG     5.00       #,  c13.noesy
         HB     12 GLY  HN      5.00       #,  n15.noesy
         HB     16 PRO  QB      5.00       #,m;one  c13.noesy
         HB     16 PRO  HD2     5.00       #,both  c13.noesy
         HB     16 PRO  HD3     5.00       #,both  c13.noesy
         QQG    12 GLY  HN      7.40       #q;dMe,  c13.noesy
         QQG    13 ILE  HN      7.40       #q;dMe,  c13.noesy
         QQG    13 ILE  HA      7.40       #q;dMe,  c13.noesy
         QQG    13 ILE  HB      7.40       #q;dMe,  c13.noesy
         QQG    13 ILE  HG12    7.40       #q;dMe,both  c13.noesy
         QQG    13 ILE  HG13    7.40       #q;dMe,both  c13.noesy
         QQG    14 GLY  HN      7.40       #q;dMe,  n15.noesy
         QQG    15 THR  HN      7.40       #q;dMe,  n15.noesy
 12 GLY   
         HN     12 GLY  HA2     5.00       #,both  n15.noesy
         HN     12 GLY  HA1     5.00       #,both  n15.noesy
         HN     13 ILE  QG2     6.00       #,m;Me  n15.noesy
         HN     16 PRO  QG      6.00       #,m;one  n15.noesy
         HN     16 PRO  QD      6.00       #,m;one  n15.noesy
         HA2    13 ILE  HN      4.00       #both,  c13.noesy
         HA1    13 ILE  HN      4.00       #both,  c13.noesy
 13 ILE   
         HN     13 ILE  HA      4.00       #,  n15.noesy
         HN     13 ILE  HB      4.00       #,  c13.noesy
         HN     13 ILE  HG12    5.00       #,  c13.noesy
         HN     13 ILE  HG13    5.00       #,  n15.noesy
         HN     13 ILE  QG2     6.00       #,m;Me  n15.noesy
         HN     13 ILE  QD1     6.00       #,m;Me  n15.noesy
         HN     16 PRO  QD      6.00       #,m;one  n15.noesy
         HA     13 ILE  HB      4.00       #,  c13.noesy
         HA     13 ILE  HG12    5.00       #,  c13.noesy
         HA     13 ILE  QG2     5.60       #,i;Me  c13.noesy
         HA     13 ILE  QD1     6.00       #,m;Me  c13.noesy
         HA     14 GLY  HN      3.00       #,  c13.noesy
         HB     13 ILE  HG13    5.00       #,  c13.noesy
         HB     13 ILE  QG2     6.00       #,m;Me  c13.noesy
         HG12   13 ILE  QG2     6.00       #both,m;Me  c13.noesy
         HG13   13 ILE  QG2     6.00       #both,m;Me  c13.noesy
         HG12   13 ILE  QD1     6.00       #both,m;Me  c13.noesy
         HG13   13 ILE  QD1     6.00       #both,m;Me  c13.noesy
         HG12   15 THR  HA      5.00       #,  c13.noesy
         HG12   15 THR  HB      5.00       #,  c13.noesy
         HG13   15 THR  QG2     6.00       #,m;Me  c13.noesy
         HG12   16 PRO  QD      6.00       #,m;one  c13.noesy
         QG2    14 GLY  HN      6.00       #m;Me,  n15.noesy
         QG2    15 THR  HN      6.00       #m;Me,  n15.noesy
 14 GLY   
         HN     14 GLY  HA2     4.00       #,both  c13.noesy
         HN     14 GLY  HA1     4.00       #,both  c13.noesy
         HN     15 THR  HN      4.00       #,  n15.noesy
         HN     15 THR  HB      4.00       #,  c13.noesy
         HN     16 PRO  QD      6.00       #,m;one  n15.noesy
         HN     17 ILE  QD1     6.00       #,m;Me  n15.noesy
         HA2    15 THR  HN      4.00       #both,  n15.noesy
         HA1    15 THR  HN      4.00       #both,  n15.noesy
 15 THR   
         HN     15 THR  HA      4.00       #,  c13.noesy
         HN     15 THR  HB      4.00       #,  c13.noesy
         HN     17 ILE  QD1     6.00       #,m;Me  n15.noesy
         HA     15 THR  HB      4.00       #,  c13.noesy
         HA     15 THR  QG2     5.60       #,i;Me  c13.noesy
         HA     16 PRO  HD2     5.00       #,both  c13.noesy
         HA     16 PRO  HD3     5.00       #,both  c13.noesy
         HB     15 THR  QG2     6.00       #,m;Me  c13.noesy
         QG2    16 PRO  QG      7.00       #m;Me,m;one  c13.noesy
         QG2    16 PRO  QD      7.00       #m;Me,m;one  c13.noesy
 16 PRO   
         HA     16 PRO  HB2     5.00       #,both  c13.noesy
         HA     16 PRO  HB3     5.00       #,both  c13.noesy
         HA     16 PRO  QG      6.00       #,m;one  c13.noesy
         HA     16 PRO  HD2     5.00       #,both  c13.noesy
         HA     16 PRO  HD3     5.00       #,both  c13.noesy
         HA     17 ILE  HN      3.00       #,  c13.noesy
         HA     17 ILE  HB      5.00       #,  c13.noesy
         HA     17 ILE  QD1     6.00       #,m;Me  c13.noesy
         HA     18 SER  QB      6.00       #,m;one  c13.noesy
         HB2    16 PRO  QG      6.00       #both,m;one  c13.noesy
         HB3    16 PRO  QG      6.00       #both,m;one  c13.noesy
         QB     16 PRO  HD2     5.60       #i;one,both  c13.noesy
         QB     16 PRO  HD3     5.60       #i;one,both  c13.noesy
         HB2    17 ILE  HN      5.00       #both,  n15.noesy
         HB3    17 ILE  HN      5.00       #both,  n15.noesy
         HB2    18 SER  HN      5.00       #both,  n15.noesy
         HB3    18 SER  HN      5.00       #both,  n15.noesy
         QG     16 PRO  HD2     6.00       #m;one,both  c13.noesy
         QG     16 PRO  HD3     6.00       #m;one,both  c13.noesy
         QG     16 PRO  HD2     6.00       #m;one,both  c13.noesy
         QG     16 PRO  HD3     6.00       #m;one,both  c13.noesy
         QG     17 ILE  HG12    6.00       #m;one,  c13.noesy
         QD     17 ILE  HG13    6.00       #m;one,  c13.noesy
 17 ILE   
         HN     17 ILE  HA      4.00       #,  c13.noesy
         HN     17 ILE  HB      5.00       #,  n15.noesy
         HN     17 ILE  HG12    5.00       #,  c13.noesy
         HN     17 ILE  HG13    5.00       #,  c13.noesy
         HN     17 ILE  QG2     6.00       #,m;Me  n15.noesy
         HN     18 SER  HN      4.00       #,  n15.noesy
         HA     17 ILE  HB      4.00       #,  c13.noesy
         HA     17 ILE  HG12    5.00       #,  c13.noesy
         HA     17 ILE  QG2     5.60       #,i;Me  c13.noesy
         HA     18 SER  HN      4.00       #,  c13.noesy
         HB     17 ILE  HG12    5.00       #,  c13.noesy
         HB     17 ILE  QG2     6.00       #,m;Me  c13.noesy
         HB     18 SER  HN      5.00       #,  n15.noesy
         HG12   17 ILE  QG2     6.00       #both,m;Me  c13.noesy
         HG13   17 ILE  QG2     6.00       #both,m;Me  c13.noesy
         QG2    18 SER  HN      6.00       #m;Me,  n15.noesy
         QG2    19 PHE  CZ      8.20       #m;Me,r;de  c13.noesy
 18 SER   
         HN     18 SER  HA      4.00       #,  c13.noesy
         HN     18 SER  HB2     5.00       #,both  n15.noesy
         HN     18 SER  HB3     5.00       #,both  n15.noesy
         HA     18 SER  HB2     4.00       #,both  c13.noesy
         HA     18 SER  HB3     4.00       #,both  c13.noesy
         HA     19 PHE  HN      3.00       #,  c13.noesy
         HA     19 PHE  CG      7.20       #,r;dd  c13.noesy
         HA     19 PHE  CZ      7.20       #,r;de  c13.noesy
         HB2    19 PHE  HN      5.00       #both,  n15.noesy
         HB3    19 PHE  HN      5.00       #both,  n15.noesy
 19 PHE   
         HN     19 PHE  HA      4.00       #,  c13.noesy
         HN     19 PHE  QB      4.60       #,i;db  c13.noesy
         HN     19 PHE  CG      6.00       #,m;dd  n15.noesy
         HN     19 PHE  CZ      6.00       #,m;de  n15.noesy
         HA     19 PHE  QB      4.60       #,i;db  c13.noesy
         HA     19 PHE  CG      6.00       #,m;dd  c13.noesy
         HA     20 TYR  HN      3.00       #,  c13.noesy
         QB     19 PHE  CG      6.60       #i;db,m;dd  c13.noesy
         QB     20 TYR  HN      4.60       #i;db,  c13.noesy
 20 TYR   
         HN     20 TYR  HA      4.00       #,  n15.noesy
         HN     20 TYR  QB      4.60       #,i;db  c13.noesy
         HN     20 TYR  CG      6.00       #,m;dd  n15.noesy
         HA     20 TYR  QB      4.60       #,i;db  c13.noesy
         HA     21 GLY  HN      3.00       #,  n15.noesy
         HA     21 GLY  QA      5.60       #,i;da  c13.noesy
         QB     20 TYR  CG      6.60       #i;db,m;dd  c13.noesy
         QB     21 GLY  HN      4.60       #i;db,  c13.noesy
         CG     21 GLY  HN      7.20       #r;dd,  n15.noesy
         CG     21 GLY  QA      7.80       #r;dd,i;da  c13.noesy
 21 GLY   
         HN     21 GLY  QA      3.60       #,i;da  c13.noesy
# Manual Input
# For proper geometry of side-chain/backbone peptide bond
1 GLY N 8 GLU CD 1.33           200
1 GLY N 8 GLU OE1 2.26          200
1 GLY N 8 GLU CG 2.41           200
1 GLY HN 8 GLU CD 2.06          200
1 GLY CA 8 GLU CD 2.42          200
1 GLY HN 1 GLY CA 2.09          200

1 GLY HN 8 GLU CG 2.59          200
1 GLY CA 8 GLU CG 3.79          200
1 GLY CA 8 GLU OE1 2.78         200
1 GLY HN 8 GLU OE1 3.17         200

8 GLU CG 8 GLU OE1 2.40         200
# END Manual Input


# Hydrogen Bond Constraints
hbond O 6 HN 20
hbond O 20 HN 6
hbond O 18 HN 8
# END of Hydrogen Bond Constraints

# Dihedral Angle Constraints derived from HNHA experiment
#  -- Angle constraint file built by HYPER -- DIANA | DYANA format 
#  -- from data in file  MCCJ25.hyp
#  -- Version: 3.1 2001/03/21[Linux] (Compiled on: troberto.cabm.rutgers.edu) 
   3 ALA   PHI    -160.0    65.0
   5 HIS   PHI    -145.0   -95.0
   6 VAL   PHI    -155.0   -85.0
   8 GLU   PHI    -155.0   -85.0
   9 TYR   PHI    -160.0    70.0
  10 PHE   PHI    -155.0   -85.0
  11 VAL   PHI    -160.0    75.0
  13 ILE   PHI    -165.0    80.0
  15 THR   PHI    -160.0    75.0
  17 ILE   PHI    -155.0   -85.0
  18 SER   PHI    -170.0    90.0
  19 PHE   PHI    -145.0   -95.0
  20 TYR   PHI    -160.0    75.0
# END of Dihedral Angle Constraints

-------------------------------
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H    GLY   1           H        GLY   1   0.656   2.270  -1.618
    2   1HA   GLY   1          1HA       GLY   1  -1.352   3.943  -2.767
    3   2HA   GLY   1          2HA       GLY   1   0.382   4.022  -3.019
    4    H    GLY   2           H        GLY   2   1.256   3.265  -4.930
    5   1HA   GLY   2          1HA       GLY   2  -0.132   1.271  -6.497
    6   2HA   GLY   2          2HA       GLY   2  -0.175   2.883  -7.184
    7    H    ALA   3           H        ALA   3   2.372   3.885  -6.337
    8    HA   ALA   3           HA       ALA   3   4.349   1.971  -7.211
    9   1HB   ALA   3          1HB       ALA   3   4.681   4.371  -8.801
   10   2HB   ALA   3          2HB       ALA   3   4.549   2.678  -9.334
   11   3HB   ALA   3          3HB       ALA   3   3.080   3.655  -9.104
   12    H    GLY   4           H        GLY   4   3.735   3.341  -4.720
   13   1HA   GLY   4          1HA       GLY   4   5.560   5.581  -4.522
   14   2HA   GLY   4          2HA       GLY   4   4.581   4.876  -3.252
   15    H    HIS   5           H        HIS   5   6.507   4.992  -1.854
   16    HA   HIS   5           HA       HIS   5   8.439   2.888  -2.512
   17   1HB   HIS   5          1HB       HIS   5   8.908   5.225  -0.650
   18   2HB   HIS   5          1HB       HIS   5  10.091   4.089  -1.267
   19    HD1  HIS   5           HD1      HIS   5   8.581   7.350  -1.962
   20    HD2  HIS   5           HD2      HIS   5  10.522   4.371  -4.188
   21    HE1  HIS   5           HE1      HIS   5   9.297   8.447  -4.152
   22    H    VAL   6           H        VAL   6   6.425   4.435   0.045
   23    HA   VAL   6           HA       VAL   6   7.051   2.276   1.871
   24    HB   VAL   6           HB       VAL   6   5.693   3.552   3.440
   25   1HG1  VAL   6          1HG1      VAL   6   7.268   5.777   2.323
   26   2HG1  VAL   6          2HG1      VAL   6   7.392   4.955   3.897
   27   3HG1  VAL   6          3HG1      VAL   6   8.163   4.244   2.458
   28   1HG2  VAL   6          1HG2      VAL   6   4.173   5.088   2.855
   29   2HG2  VAL   6          2HG2      VAL   6   5.331   5.946   1.810
   30   3HG2  VAL   6          3HG2      VAL   6   4.420   4.556   1.174
   31    HA   PRO   7           HA       PRO   7   3.568  -0.034   0.750
   32   1HB   PRO   7          1HB       PRO   7   3.380  -1.696   2.910
   33   2HB   PRO   7          1HB       PRO   7   4.499  -1.965   1.590
   34   1HG   PRO   7          1HG       PRO   7   5.054  -0.962   4.315
   35   2HG   PRO   7          1HG       PRO   7   6.172  -1.632   3.143
   36   1HD   PRO   7          1HD       PRO   7   5.831   1.139   3.803
   37   2HD   PRO   7          1HD       PRO   7   6.865   0.479   2.550
   38    H    GLU   8           H        GLU   8   1.424   0.274   0.650
   39    HA   GLU   8           HA       GLU   8   0.416   1.874   2.836
   40   1HB   GLU   8          1HB       GLU   8  -1.460   2.384   1.337
   41   2HB   GLU   8          1HB       GLU   8   0.059   2.659   0.508
   42   1HG   GLU   8          1HG       GLU   8  -0.217   0.171  -0.328
   43   2HG   GLU   8          1HG       GLU   8  -1.892   0.362   0.148
   44    H    TYR   9           H        TYR   9   0.987  -0.943   3.329
   45    HA   TYR   9           HA       TYR   9  -1.565  -2.294   3.236
   46   1HB   TYR   9          1HB       TYR   9   1.255  -2.821   4.351
   47   2HB   TYR   9          1HB       TYR   9  -0.038  -3.989   4.541
   48    HD1  TYR   9           HD1      TYR   9  -0.207  -5.693   2.974
   49    HD2  TYR   9           HD2      TYR   9   1.624  -2.002   1.818
   50    HE1  TYR   9           HE1      TYR   9   0.356  -6.676   0.698
   51    HE2  TYR   9           HE2      TYR   9   2.179  -2.998  -0.454
   52    HH   TYR   9           HH       TYR   9   1.498  -6.398  -1.148
   53    H    PHE  10           H        PHE  10  -2.916  -0.960   4.576
   54    HA   PHE  10           HA       PHE  10  -2.134  -1.023   7.406
   55   1HB   PHE  10          1HB       PHE  10  -4.035   0.880   7.325
   56   2HB   PHE  10          1HB       PHE  10  -2.396   1.270   6.842
   57    HD1  PHE  10           HD1      PHE  10  -5.501  -0.128   5.293
   58    HD2  PHE  10           HD2      PHE  10  -2.145   2.437   4.877
   59    HE1  PHE  10           HE1      PHE  10  -6.337   0.601   3.042
   60    HE2  PHE  10           HE2      PHE  10  -2.981   3.166   2.625
   61    HZ   PHE  10           HZ       PHE  10  -5.067   2.239   1.734
   62    H    VAL  11           H        VAL  11  -4.371  -2.110   4.969
   63    HA   VAL  11           HA       VAL  11  -6.432  -2.672   6.947
   64    HB   VAL  11           HB       VAL  11  -6.243  -2.729   3.951
   65   1HG1  VAL  11          1HG1      VAL  11  -7.325  -4.834   4.527
   66   2HG1  VAL  11          2HG1      VAL  11  -8.446  -3.988   5.620
   67   3HG1  VAL  11          3HG1      VAL  11  -8.522  -3.695   3.866
   68   1HG2  VAL  11          1HG2      VAL  11  -8.644  -1.572   4.999
   69   2HG2  VAL  11          2HG2      VAL  11  -7.257  -0.923   5.906
   70   3HG2  VAL  11          3HG2      VAL  11  -7.306  -0.780   4.133
   71    H    GLY  12           H        GLY  12  -7.388  -4.932   6.949
   72   1HA   GLY  12          1HA       GLY  12  -5.225  -6.827   7.262
   73   2HA   GLY  12          2HA       GLY  12  -6.913  -7.044   7.678
   74    H    ILE  13           H        ILE  13  -8.173  -6.394   5.198
   75    HA   ILE  13           HA       ILE  13  -8.033  -8.828   3.891
   76    HB   ILE  13           HB       ILE  13  -9.576  -7.950   2.395
   77   1HG1  ILE  13          1HG1      ILE  13  -8.156  -5.340   2.814
   78   2HG1  ILE  13          1HG1      ILE  13  -8.554  -6.166   1.322
   79   1HG2  ILE  13          1HG2      ILE  13 -11.174  -7.439   3.870
   80   2HG2  ILE  13          2HG2      ILE  13  -9.894  -7.557   5.101
   81   3HG2  ILE  13          3HG2      ILE  13 -10.329  -5.971   4.420
   82   1HD1  ILE  13          1HD1      ILE  13 -11.073  -5.744   2.390
   83   2HD1  ILE  13          2HD1      ILE  13 -10.192  -4.297   2.936
   84   3HD1  ILE  13          3HD1      ILE  13 -10.283  -4.681   1.201
   85    H    GLY  14           H        GLY  14  -7.911  -7.964   1.084
   86   1HA   GLY  14          1HA       GLY  14  -4.983  -7.587   0.866
   87   2HA   GLY  14          2HA       GLY  14  -5.921  -8.655  -0.158
   88    H    THR  15           H        THR  15  -6.764  -5.332   1.007
   89    HA   THR  15           HA       THR  15  -7.353  -4.571  -1.722
   90    HB   THR  15           HB       THR  15  -8.051  -3.758   1.031
   91    HG1  THR  15           HG1      THR  15  -9.528  -4.520  -0.631
   92   1HG2  THR  15          1HG2      THR  15  -7.839  -1.577  -1.102
   93   2HG2  THR  15          2HG2      THR  15  -8.379  -1.395   0.585
   94   3HG2  THR  15          3HG2      THR  15  -6.667  -1.729   0.230
   95    HA   PRO  16           HA       PRO  16  -3.786  -1.655  -0.831
   96   1HB   PRO  16          1HB       PRO  16  -2.388  -1.804   1.512
   97   2HB   PRO  16          1HB       PRO  16  -3.715  -0.690   1.258
   98   1HG   PRO  16          1HG       PRO  16  -3.672  -3.193   2.829
   99   2HG   PRO  16          1HG       PRO  16  -4.819  -1.870   2.903
  100   1HD   PRO  16          1HD       PRO  16  -5.215  -4.418   1.646
  101   2HD   PRO  16          1HD       PRO  16  -6.316  -3.054   1.621
  102    H    ILE  17           H        ILE  17  -2.737  -2.587  -2.521
  103    HA   ILE  17           HA       ILE  17  -0.620  -4.406  -1.635
  104    HB   ILE  17           HB       ILE  17  -2.149  -4.844  -4.186
  105   1HG1  ILE  17          1HG1      ILE  17  -2.710  -6.190  -1.528
  106   2HG1  ILE  17          1HG1      ILE  17  -3.718  -4.952  -2.249
  107   1HG2  ILE  17          1HG2      ILE  17  -1.046  -7.199  -2.995
  108   2HG2  ILE  17          2HG2      ILE  17  -0.634  -6.422  -4.542
  109   3HG2  ILE  17          3HG2      ILE  17   0.211  -5.939  -3.051
  110   1HD1  ILE  17          1HD1      ILE  17  -4.764  -6.531  -3.483
  111   2HD1  ILE  17          2HD1      ILE  17  -3.222  -6.916  -4.285
  112   3HD1  ILE  17          3HD1      ILE  17  -3.694  -7.779  -2.801
  113    H    SER  18           H        SER  18  -0.174  -1.717  -1.814
  114    HA   SER  18           HA       SER  18   1.637  -1.671  -4.017
  115   1HB   SER  18          1HB       SER  18  -0.597   0.397  -3.817
  116   2HB   SER  18          1HB       SER  18   0.805   0.562  -4.856
  117    HG   SER  18           HG       SER  18  -1.274  -1.443  -4.997
  118    H    PHE  19           H        PHE  19   2.428   1.016  -3.934
  119    HA   PHE  19           HA       PHE  19   2.873   1.526  -1.085
  120   1HB   PHE  19          1HB       PHE  19   4.905   1.745  -3.382
  121   2HB   PHE  19          1HB       PHE  19   5.256   1.982  -1.682
  122    HD1  PHE  19           HD1      PHE  19   5.659   0.123  -0.233
  123    HD2  PHE  19           HD2      PHE  19   4.429  -0.534  -4.241
  124    HE1  PHE  19           HE1      PHE  19   6.256  -2.306  -0.019
  125    HE2  PHE  19           HE2      PHE  19   5.026  -2.962  -4.027
  126    HZ   PHE  19           HZ       PHE  19   5.932  -3.819  -1.918
  127    H    TYR  20           H        TYR  20   3.373   3.776  -0.567
  128    HA   TYR  20           HA       TYR  20   2.586   5.613  -2.728
  129   1HB   TYR  20          1HB       TYR  20   0.841   5.273  -0.942
  130   2HB   TYR  20          1HB       TYR  20   2.041   5.556   0.305
  131    HD1  TYR  20           HD1      TYR  20  -0.254   7.096  -2.060
  132    HD2  TYR  20           HD2      TYR  20   2.979   7.855   0.637
  133    HE1  TYR  20           HE1      TYR  20  -0.819   9.575  -2.068
  134    HE2  TYR  20           HE2      TYR  20   2.403  10.331   0.619
  135    HH   TYR  20           HH       TYR  20   1.248  11.897  -1.063
  136    H    GLY  21           H        GLY  21   3.296   7.954  -2.203
  137   1HA   GLY  21          1HA       GLY  21   5.641   8.186  -0.522
  138   2HA   GLY  21          2HA       GLY  21   5.969   8.247  -2.242
  Start of MODEL    2
    1    H    GLY   1           H        GLY   1  -0.015   2.349  -2.301
    2   1HA   GLY   1          1HA       GLY   1  -2.346   4.046  -2.973
    3   2HA   GLY   1          2HA       GLY   1  -0.692   4.627  -3.018
    4    H    GLY   2           H        GLY   2   0.848   3.632  -4.573
    5   1HA   GLY   2          1HA       GLY   2   0.382   1.719  -6.432
    6   2HA   GLY   2          2HA       GLY   2  -0.457   3.110  -7.090
    7    H    ALA   3           H        ALA   3   2.490   1.484  -7.026
    8    HA   ALA   3           HA       ALA   3   4.574   1.981  -7.596
    9   1HB   ALA   3          1HB       ALA   3   2.945   3.957  -9.212
   10   2HB   ALA   3          2HB       ALA   3   4.717   3.882  -9.364
   11   3HB   ALA   3          3HB       ALA   3   3.730   2.451  -9.746
   12    H    GLY   4           H        GLY   4   4.563   2.635  -5.137
   13   1HA   GLY   4          1HA       GLY   4   5.450   5.454  -4.967
   14   2HA   GLY   4          2HA       GLY   4   4.556   4.638  -3.700
   15    H    HIS   5           H        HIS   5   6.087   4.650  -2.043
   16    HA   HIS   5           HA       HIS   5   8.466   3.045  -2.604
   17   1HB   HIS   5          1HB       HIS   5   8.505   5.482  -0.817
   18   2HB   HIS   5          1HB       HIS   5   9.866   4.518  -1.355
   19    HD1  HIS   5           HD1      HIS   5   9.976   4.492  -4.233
   20    HD2  HIS   5           HD2      HIS   5   8.309   7.788  -2.244
   21    HE1  HIS   5           HE1      HIS   5  10.055   6.437  -5.882
   22    H    VAL   6           H        VAL   6   6.242   4.464  -0.128
   23    HA   VAL   6           HA       VAL   6   6.961   2.292   1.677
   24    HB   VAL   6           HB       VAL   6   5.374   4.843   1.987
   25   1HG1  VAL   6          1HG1      VAL   6   4.650   2.678   3.344
   26   2HG1  VAL   6          2HG1      VAL   6   6.055   3.123   4.343
   27   3HG1  VAL   6          3HG1      VAL   6   4.722   4.281   4.117
   28   1HG2  VAL   6          1HG2      VAL   6   7.390   5.713   2.393
   29   2HG2  VAL   6          2HG2      VAL   6   7.460   4.706   3.860
   30   3HG2  VAL   6          3HG2      VAL   6   8.162   4.111   2.337
   31    HA   PRO   7           HA       PRO   7   3.372   0.111   0.632
   32   1HB   PRO   7          1HB       PRO   7   3.250  -1.631   2.734
   33   2HB   PRO   7          1HB       PRO   7   4.294  -1.874   1.347
   34   1HG   PRO   7          1HG       PRO   7   5.013  -0.994   4.075
   35   2HG   PRO   7          1HG       PRO   7   6.051  -1.644   2.822
   36   1HD   PRO   7          1HD       PRO   7   5.819   1.107   3.604
   37   2HD   PRO   7          1HD       PRO   7   6.768   0.471   2.276
   38    H    GLU   8           H        GLU   8   1.315   0.740   0.577
   39    HA   GLU   8           HA       GLU   8   0.440   2.139   2.935
   40   1HB   GLU   8          1HB       GLU   8  -1.449   2.870   1.539
   41   2HB   GLU   8          1HB       GLU   8   0.067   3.144   0.701
   42   1HG   GLU   8          1HG       GLU   8  -0.262   0.955  -0.526
   43   2HG   GLU   8          1HG       GLU   8  -1.822   0.784   0.256
   44    H    TYR   9           H        TYR   9   0.854  -0.759   3.129
   45    HA   TYR   9           HA       TYR   9  -1.714  -2.009   2.952
   46   1HB   TYR   9          1HB       TYR   9   1.071  -2.585   4.100
   47   2HB   TYR   9          1HB       TYR   9  -0.238  -3.715   4.390
   48    HD1  TYR   9           HD1      TYR   9   1.629  -2.019   1.631
   49    HD2  TYR   9           HD2      TYR   9  -0.749  -5.375   2.807
   50    HE1  TYR   9           HE1      TYR   9   2.091  -3.138  -0.604
   51    HE2  TYR   9           HE2      TYR   9  -0.279  -6.484   0.567
   52    HH   TYR   9           HH       TYR   9   1.467  -6.391  -1.154
   53    H    PHE  10           H        PHE  10  -3.130  -0.708   4.251
   54    HA   PHE  10           HA       PHE  10  -2.496  -0.809   7.115
   55   1HB   PHE  10          1HB       PHE  10  -4.474   1.019   6.946
   56   2HB   PHE  10          1HB       PHE  10  -2.823   1.476   6.576
   57    HD1  PHE  10           HD1      PHE  10  -2.477   2.661   4.634
   58    HD2  PHE  10           HD2      PHE  10  -5.781   0.005   4.823
   59    HE1  PHE  10           HE1      PHE  10  -3.195   3.390   2.342
   60    HE2  PHE  10           HE2      PHE  10  -6.498   0.733   2.530
   61    HZ   PHE  10           HZ       PHE  10  -5.196   2.417   1.317
   62    H    VAL  11           H        VAL  11  -4.604  -1.921   4.564
   63    HA   VAL  11           HA       VAL  11  -6.796  -2.492   6.349
   64    HB   VAL  11           HB       VAL  11  -6.211  -2.825   3.428
   65   1HG1  VAL  11          1HG1      VAL  11  -8.662  -3.812   3.420
   66   2HG1  VAL  11          2HG1      VAL  11  -7.249  -4.871   3.642
   67   3HG1  VAL  11          3HG1      VAL  11  -8.211  -4.362   5.051
   68   1HG2  VAL  11          1HG2      VAL  11  -7.855  -1.100   5.144
   69   2HG2  VAL  11          2HG2      VAL  11  -7.241  -0.830   3.495
   70   3HG2  VAL  11          3HG2      VAL  11  -8.738  -1.760   3.746
   71    H    GLY  12           H        GLY  12  -7.539  -4.652   6.862
   72   1HA   GLY  12          1HA       GLY  12  -5.455  -6.398   7.620
   73   2HA   GLY  12          2HA       GLY  12  -7.177  -6.715   7.681
   74    H    ILE  13           H        ILE  13  -7.957  -6.527   4.987
   75    HA   ILE  13           HA       ILE  13  -7.141  -9.038   4.037
   76    HB   ILE  13           HB       ILE  13  -8.600  -8.639   2.231
   77   1HG1  ILE  13          1HG1      ILE  13  -9.135  -5.778   2.740
   78   2HG1  ILE  13          1HG1      ILE  13  -7.541  -6.120   2.098
   79   1HG2  ILE  13          1HG2      ILE  13  -9.532  -8.779   4.616
   80   2HG2  ILE  13          2HG2      ILE  13  -9.858  -7.037   4.454
   81   3HG2  ILE  13          3HG2      ILE  13 -10.617  -8.191   3.332
   82   1HD1  ILE  13          1HD1      ILE  13  -8.651  -7.535   0.293
   83   2HD1  ILE  13          2HD1      ILE  13 -10.219  -6.936   0.889
   84   3HD1  ILE  13          3HD1      ILE  13  -9.029  -5.797   0.213
   85    H    GLY  14           H        GLY  14  -7.007  -8.028   1.134
   86   1HA   GLY  14          1HA       GLY  14  -4.207  -7.077   1.191
   87   2HA   GLY  14          2HA       GLY  14  -4.719  -8.413   0.182
   88    H    THR  15           H        THR  15  -6.290  -5.232   0.975
   89    HA   THR  15           HA       THR  15  -6.886  -4.875  -1.838
   90    HB   THR  15           HB       THR  15  -7.903  -4.000   0.775
   91    HG1  THR  15           HG1      THR  15  -8.882  -3.602  -1.951
   92   1HG2  THR  15          1HG2      THR  15  -7.163  -1.762   0.384
   93   2HG2  THR  15          2HG2      THR  15  -7.323  -1.929  -1.382
   94   3HG2  THR  15          3HG2      THR  15  -8.778  -1.795  -0.365
   95    HA   PRO  16           HA       PRO  16  -3.933  -1.294  -1.081
   96   1HB   PRO  16          1HB       PRO  16  -2.512  -1.134   1.247
   97   2HB   PRO  16          1HB       PRO  16  -4.014  -0.271   0.980
   98   1HG   PRO  16          1HG       PRO  16  -3.528  -2.684   2.618
   99   2HG   PRO  16          1HG       PRO  16  -4.886  -1.577   2.670
  100   1HD   PRO  16          1HD       PRO  16  -4.847  -4.190   1.487
  101   2HD   PRO  16          1HD       PRO  16  -6.165  -3.037   1.438
  102    H    ILE  17           H        ILE  17  -3.311  -3.164  -2.609
  103    HA   ILE  17           HA       ILE  17  -0.758  -4.266  -1.743
  104    HB   ILE  17           HB       ILE  17  -2.332  -4.843  -4.251
  105   1HG1  ILE  17          1HG1      ILE  17  -3.797  -5.365  -2.443
  106   2HG1  ILE  17          1HG1      ILE  17  -3.127  -6.873  -3.033
  107   1HG2  ILE  17          1HG2      ILE  17   0.206  -5.411  -3.957
  108   2HG2  ILE  17          2HG2      ILE  17  -0.409  -6.723  -2.922
  109   3HG2  ILE  17          3HG2      ILE  17  -0.916  -6.621  -4.626
  110   1HD1  ILE  17          1HD1      ILE  17  -2.546  -5.413  -0.458
  111   2HD1  ILE  17          2HD1      ILE  17  -2.852  -7.146  -0.730
  112   3HD1  ILE  17          3HD1      ILE  17  -1.276  -6.441  -1.165
  113    H    SER  18           H        SER  18  -0.276  -1.697  -1.826
  114    HA   SER  18           HA       SER  18   1.399  -1.456  -4.100
  115   1HB   SER  18          1HB       SER  18  -1.205  -0.096  -4.062
  116   2HB   SER  18          1HB       SER  18   0.115   1.046  -4.206
  117    HG   SER  18           HG       SER  18  -0.857  -0.784  -6.064
  118    H    PHE  19           H        PHE  19   2.316   1.083  -3.956
  119    HA   PHE  19           HA       PHE  19   2.706   1.603  -1.096
  120   1HB   PHE  19          1HB       PHE  19   4.862   2.106  -3.174
  121   2HB   PHE  19          1HB       PHE  19   5.062   1.695  -1.482
  122    HD1  PHE  19           HD1      PHE  19   4.540  -0.702  -0.768
  123    HD2  PHE  19           HD2      PHE  19   4.995   0.448  -4.827
  124    HE1  PHE  19           HE1      PHE  19   4.959  -3.095  -1.400
  125    HE2  PHE  19           HE2      PHE  19   5.415  -1.944  -5.459
  126    HZ   PHE  19           HZ       PHE  19   5.392  -3.688  -3.737
  127    H    TYR  20           H        TYR  20   2.917   3.801  -0.496
  128    HA   TYR  20           HA       TYR  20   2.291   5.678  -2.673
  129   1HB   TYR  20          1HB       TYR  20   0.936   6.797  -1.012
  130   2HB   TYR  20          1HB       TYR  20   0.662   5.101  -0.668
  131    HD1  TYR  20           HD1      TYR  20   2.007   4.006   1.215
  132    HD2  TYR  20           HD2      TYR  20   1.854   8.241   0.627
  133    HE1  TYR  20           HE1      TYR  20   2.785   4.374   3.606
  134    HE2  TYR  20           HE2      TYR  20   2.633   8.594   3.021
  135    HH   TYR  20           HH       TYR  20   3.811   5.980   4.936
  136    H    GLY  21           H        GLY  21   2.863   8.075  -1.792
  137   1HA   GLY  21          1HA       GLY  21   4.671   8.944  -0.169
  138   2HA   GLY  21          2HA       GLY  21   5.729   7.939  -1.140
  Start of MODEL    3
    1    H    GLY   1           H        GLY   1   0.558   2.236  -2.116
    2   1HA   GLY   1          1HA       GLY   1  -2.157   3.257  -2.703
    3   2HA   GLY   1          2HA       GLY   1  -0.682   4.185  -2.880
    4    H    GLY   2           H        GLY   2   1.013   3.296  -4.450
    5   1HA   GLY   2          1HA       GLY   2   0.477   1.321  -6.327
    6   2HA   GLY   2          2HA       GLY   2  -0.205   2.806  -6.960
    7    H    ALA   3           H        ALA   3   2.661   0.940  -6.551
    8    HA   ALA   3           HA       ALA   3   4.834   1.345  -6.853
    9   1HB   ALA   3          1HB       ALA   3   3.752   1.465  -9.149
   10   2HB   ALA   3          2HB       ALA   3   3.828   3.238  -9.010
   11   3HB   ALA   3          3HB       ALA   3   5.328   2.280  -9.012
   12    H    GLY   4           H        GLY   4   5.170   2.386  -4.771
   13   1HA   GLY   4          1HA       GLY   4   5.738   5.269  -5.077
   14   2HA   GLY   4          2HA       GLY   4   4.893   4.646  -3.675
   15    H    HIS   5           H        HIS   5   6.300   4.759  -1.966
   16    HA   HIS   5           HA       HIS   5   8.904   3.490  -2.384
   17   1HB   HIS   5          1HB       HIS   5   8.426   5.933  -0.660
   18   2HB   HIS   5          1HB       HIS   5   9.961   5.148  -0.977
   19    HD1  HIS   5           HD1      HIS   5  10.284   4.972  -3.892
   20    HD2  HIS   5           HD2      HIS   5   8.266   8.205  -2.142
   21    HE1  HIS   5           HE1      HIS   5  10.357   6.867  -5.599
   22    H    VAL   6           H        VAL   6   6.468   4.626   0.056
   23    HA   VAL   6           HA       VAL   6   7.307   2.403   1.762
   24    HB   VAL   6           HB       VAL   6   5.730   4.929   2.265
   25   1HG1  VAL   6          1HG1      VAL   6   6.492   2.994   4.443
   26   2HG1  VAL   6          2HG1      VAL   6   5.249   4.269   4.442
   27   3HG1  VAL   6          3HG1      VAL   6   4.983   2.767   3.525
   28   1HG2  VAL   6          1HG2      VAL   6   8.320   4.035   3.553
   29   2HG2  VAL   6          2HG2      VAL   6   8.274   4.995   2.056
   30   3HG2  VAL   6          3HG2      VAL   6   7.579   5.654   3.556
   31    HA   PRO   7           HA       PRO   7   3.677   0.280   0.743
   32   1HB   PRO   7          1HB       PRO   7   3.578  -1.522   2.794
   33   2HB   PRO   7          1HB       PRO   7   4.597  -1.731   1.384
   34   1HG   PRO   7          1HG       PRO   7   5.367  -0.937   4.125
   35   2HG   PRO   7          1HG       PRO   7   6.380  -1.556   2.836
   36   1HD   PRO   7          1HD       PRO   7   6.179   1.171   3.703
   37   2HD   PRO   7          1HD       PRO   7   7.102   0.570   2.340
   38    H    GLU   8           H        GLU   8   1.441   0.041   1.120
   39    HA   GLU   8           HA       GLU   8   0.648   1.892   3.209
   40   1HB   GLU   8          1HB       GLU   8  -1.638   1.254   1.725
   41   2HB   GLU   8          1HB       GLU   8  -0.652   2.692   1.542
   42   1HG   GLU   8          1HG       GLU   8   0.830   1.383  -0.071
   43   2HG   GLU   8          1HG       GLU   8  -0.318   0.063   0.027
   44    H    TYR   9           H        TYR   9   0.502  -1.485   2.165
   45    HA   TYR   9           HA       TYR   9  -1.471  -2.775   3.092
   46   1HB   TYR   9          1HB       TYR   9   1.412  -2.950   4.158
   47   2HB   TYR   9          1HB       TYR   9   0.246  -4.225   4.451
   48    HD1  TYR   9           HD1      TYR   9  -0.273  -5.845   2.770
   49    HD2  TYR   9           HD2      TYR   9   2.136  -2.446   1.796
   50    HE1  TYR   9           HE1      TYR   9   0.340  -6.909   0.543
   51    HE2  TYR   9           HE2      TYR   9   2.741  -3.522  -0.427
   52    HH   TYR   9           HH       TYR   9   1.172  -6.465  -1.492
   53    H    PHE  10           H        PHE  10  -2.937  -1.555   4.395
   54    HA   PHE  10           HA       PHE  10  -2.096  -1.393   7.204
   55   1HB   PHE  10          1HB       PHE  10  -3.737   0.540   7.276
   56   2HB   PHE  10          1HB       PHE  10  -2.436   0.835   6.140
   57    HD1  PHE  10           HD1      PHE  10  -2.874   1.126   3.826
   58    HD2  PHE  10           HD2      PHE  10  -5.983  -0.161   6.412
   59    HE1  PHE  10           HE1      PHE  10  -4.555   1.529   2.006
   60    HE2  PHE  10           HE2      PHE  10  -7.664   0.241   4.592
   61    HZ   PHE  10           HZ       PHE  10  -6.930   1.082   2.411
   62    H    VAL  11           H        VAL  11  -4.607  -2.254   4.815
   63    HA   VAL  11           HA       VAL  11  -6.342  -3.175   6.972
   64    HB   VAL  11           HB       VAL  11  -6.874  -1.826   4.689
   65   1HG1  VAL  11          1HG1      VAL  11  -7.615  -3.148   2.937
   66   2HG1  VAL  11          2HG1      VAL  11  -6.189  -4.057   3.491
   67   3HG1  VAL  11          3HG1      VAL  11  -7.821  -4.587   3.965
   68   1HG2  VAL  11          1HG2      VAL  11  -9.263  -2.701   5.003
   69   2HG2  VAL  11          2HG2      VAL  11  -8.595  -3.718   6.303
   70   3HG2  VAL  11          3HG2      VAL  11  -8.481  -1.945   6.412
   71    H    GLY  12           H        GLY  12  -7.616  -5.332   5.775
   72   1HA   GLY  12          1HA       GLY  12  -5.454  -7.225   5.124
   73   2HA   GLY  12          2HA       GLY  12  -6.539  -7.556   6.460
   74    H    ILE  13           H        ILE  13  -7.058  -6.154   3.142
   75    HA   ILE  13           HA       ILE  13  -8.896  -8.384   2.639
   76    HB   ILE  13           HB       ILE  13 -10.547  -6.972   1.774
   77   1HG1  ILE  13          1HG1      ILE  13  -8.721  -4.577   2.107
   78   2HG1  ILE  13          1HG1      ILE  13  -8.941  -5.434   0.595
   79   1HG2  ILE  13          1HG2      ILE  13 -10.321  -7.100   4.288
   80   2HG2  ILE  13          2HG2      ILE  13  -9.580  -5.482   4.220
   81   3HG2  ILE  13          3HG2      ILE  13 -11.253  -5.718   3.659
   82   1HD1  ILE  13          1HD1      ILE  13 -10.433  -3.334   1.083
   83   2HD1  ILE  13          2HD1      ILE  13 -11.203  -4.781   0.388
   84   3HD1  ILE  13          3HD1      ILE  13 -11.360  -4.439   2.127
   85    H    GLY  14           H        GLY  14  -6.008  -7.027   1.901
   86   1HA   GLY  14          1HA       GLY  14  -4.630  -7.448   0.150
   87   2HA   GLY  14          2HA       GLY  14  -5.941  -8.241  -0.700
   88    H    THR  15           H        THR  15  -6.619  -5.044   0.589
   89    HA   THR  15           HA       THR  15  -6.894  -4.036  -2.108
   90    HB   THR  15           HB       THR  15  -7.907  -3.471   0.618
   91    HG1  THR  15           HG1      THR  15  -9.649  -3.539  -0.750
   92   1HG2  THR  15          1HG2      THR  15  -6.555  -1.346   0.145
   93   2HG2  THR  15          2HG2      THR  15  -7.517  -1.151  -1.340
   94   3HG2  THR  15          3HG2      THR  15  -8.314  -1.088   0.251
   95    HA   PRO  16           HA       PRO  16  -3.533  -1.165  -0.538
   96   1HB   PRO  16          1HB       PRO  16  -2.427  -1.498   1.939
   97   2HB   PRO  16          1HB       PRO  16  -3.742  -0.385   1.618
   98   1HG   PRO  16          1HG       PRO  16  -3.828  -3.016   2.965
   99   2HG   PRO  16          1HG       PRO  16  -5.008  -1.721   3.008
  100   1HD   PRO  16          1HD       PRO  16  -5.184  -4.155   1.500
  101   2HD   PRO  16          1HD       PRO  16  -6.307  -2.810   1.454
  102    H    ILE  17           H        ILE  17  -2.964  -2.890  -2.229
  103    HA   ILE  17           HA       ILE  17  -0.605  -4.310  -1.218
  104    HB   ILE  17           HB       ILE  17  -2.299  -4.854  -3.660
  105   1HG1  ILE  17          1HG1      ILE  17  -3.563  -5.345  -1.664
  106   2HG1  ILE  17          1HG1      ILE  17  -3.063  -6.844  -2.420
  107   1HG2  ILE  17          1HG2      ILE  17  -0.563  -6.999  -2.734
  108   2HG2  ILE  17          2HG2      ILE  17  -0.765  -6.305  -4.360
  109   3HG2  ILE  17          3HG2      ILE  17   0.353  -5.547  -3.202
  110   1HD1  ILE  17          1HD1      ILE  17  -2.689  -7.019  -0.013
  111   2HD1  ILE  17          2HD1      ILE  17  -1.106  -6.952  -0.826
  112   3HD1  ILE  17          3HD1      ILE  17  -1.751  -5.506  -0.012
  113    H    SER  18           H        SER  18  -0.081  -1.695  -1.442
  114    HA   SER  18           HA       SER  18   1.710  -1.685  -3.655
  115   1HB   SER  18          1HB       SER  18  -0.380   0.529  -3.471
  116   2HB   SER  18          1HB       SER  18   0.916   0.425  -4.646
  117    HG   SER  18           HG       SER  18  -1.288  -1.435  -4.364
  118    H    PHE  19           H        PHE  19   2.563   0.966  -3.611
  119    HA   PHE  19           HA       PHE  19   2.982   1.540  -0.771
  120   1HB   PHE  19          1HB       PHE  19   4.986   1.376  -3.099
  121   2HB   PHE  19          1HB       PHE  19   5.397   2.086  -1.551
  122    HD1  PHE  19           HD1      PHE  19   3.889  -1.082  -2.847
  123    HD2  PHE  19           HD2      PHE  19   6.525   0.741  -0.067
  124    HE1  PHE  19           HE1      PHE  19   4.541  -3.346  -1.980
  125    HE2  PHE  19           HE2      PHE  19   7.178  -1.522   0.799
  126    HZ   PHE  19           HZ       PHE  19   6.178  -3.539  -0.168
  127    H    TYR  20           H        TYR  20   2.873   3.703  -0.235
  128    HA   TYR  20           HA       TYR  20   2.204   5.502  -2.421
  129   1HB   TYR  20          1HB       TYR  20   0.954   5.120  -0.135
  130   2HB   TYR  20          1HB       TYR  20   2.315   5.920   0.625
  131    HD1  TYR  20           HD1      TYR  20  -0.179   6.486  -2.122
  132    HD2  TYR  20           HD2      TYR  20   2.206   8.218   0.979
  133    HE1  TYR  20           HE1      TYR  20  -1.268   8.746  -2.537
  134    HE2  TYR  20           HE2      TYR  20   1.109  10.471   0.553
  135    HH   TYR  20           HH       TYR  20  -1.675  10.775  -1.429
  136    H    GLY  21           H        GLY  21   3.171   7.656  -2.580
  137   1HA   GLY  21          1HA       GLY  21   5.023   8.977  -1.379
  138   2HA   GLY  21          2HA       GLY  21   6.010   7.592  -1.799
  Start of MODEL    4
    1    H    GLY   1           H        GLY   1   0.281   2.244  -2.167
    2   1HA   GLY   1          1HA       GLY   1  -2.002   3.982  -2.886
    3   2HA   GLY   1          2HA       GLY   1  -0.312   4.401  -3.085
    4    H    GLY   2           H        GLY   2   0.997   3.259  -4.711
    5   1HA   GLY   2          1HA       GLY   2  -0.156   1.351  -6.470
    6   2HA   GLY   2          2HA       GLY   2  -0.252   2.957  -7.163
    7    H    ALA   3           H        ALA   3   1.936   4.308  -6.836
    8    HA   ALA   3           HA       ALA   3   4.182   2.481  -7.330
    9   1HB   ALA   3          1HB       ALA   3   3.339   3.364  -9.470
   10   2HB   ALA   3          2HB       ALA   3   3.476   5.027  -8.848
   11   3HB   ALA   3          3HB       ALA   3   4.940   4.044  -9.093
   12    H    GLY   4           H        GLY   4   4.212   2.995  -4.859
   13   1HA   GLY   4          1HA       GLY   4   5.608   5.571  -4.443
   14   2HA   GLY   4          2HA       GLY   4   4.614   4.764  -3.246
   15    H    HIS   5           H        HIS   5   6.433   4.743  -1.753
   16    HA   HIS   5           HA       HIS   5   8.407   2.704  -2.487
   17   1HB   HIS   5          1HB       HIS   5   8.858   5.084  -0.667
   18   2HB   HIS   5          1HB       HIS   5  10.043   3.875  -1.119
   19    HD1  HIS   5           HD1      HIS   5   9.040   7.196  -1.974
   20    HD2  HIS   5           HD2      HIS   5  10.342   3.872  -4.177
   21    HE1  HIS   5           HE1      HIS   5   9.851   8.098  -4.218
   22    H    VAL   6           H        VAL   6   6.452   4.256   0.117
   23    HA   VAL   6           HA       VAL   6   7.031   2.032   1.884
   24    HB   VAL   6           HB       VAL   6   7.057   4.254   2.800
   25   1HG1  VAL   6          1HG1      VAL   6   5.724   5.850   1.999
   26   2HG1  VAL   6          2HG1      VAL   6   4.758   4.646   1.113
   27   3HG1  VAL   6          3HG1      VAL   6   4.339   5.060   2.793
   28   1HG2  VAL   6          1HG2      VAL   6   4.743   2.515   3.672
   29   2HG2  VAL   6          2HG2      VAL   6   6.359   2.673   4.400
   30   3HG2  VAL   6          3HG2      VAL   6   5.186   4.004   4.541
   31    HA   PRO   7           HA       PRO   7   3.440  -0.104   0.751
   32   1HB   PRO   7          1HB       PRO   7   3.253  -1.852   2.843
   33   2HB   PRO   7          1HB       PRO   7   4.324  -2.101   1.479
   34   1HG   PRO   7          1HG       PRO   7   4.994  -1.240   4.226
   35   2HG   PRO   7          1HG       PRO   7   6.052  -1.897   2.993
   36   1HD   PRO   7          1HD       PRO   7   5.833   0.853   3.779
   37   2HD   PRO   7          1HD       PRO   7   6.804   0.212   2.470
   38    H    GLU   8           H        GLU   8   1.401   0.570   0.651
   39    HA   GLU   8           HA       GLU   8   0.491   1.993   2.970
   40   1HB   GLU   8          1HB       GLU   8  -1.421   2.633   1.526
   41   2HB   GLU   8          1HB       GLU   8   0.112   2.970   0.748
   42   1HG   GLU   8          1HG       GLU   8  -0.083   0.745  -0.466
   43   2HG   GLU   8          1HG       GLU   8  -1.681   0.553   0.228
   44    H    TYR   9           H        TYR   9   0.894  -0.775   3.478
   45    HA   TYR   9           HA       TYR   9  -1.671  -2.080   3.250
   46   1HB   TYR   9          1HB       TYR   9   1.072  -2.641   4.528
   47   2HB   TYR   9          1HB       TYR   9  -0.249  -3.784   4.666
   48    HD1  TYR   9           HD1      TYR   9  -0.177  -5.572   3.202
   49    HD2  TYR   9           HD2      TYR   9   1.398  -1.807   1.922
   50    HE1  TYR   9           HE1      TYR   9   0.486  -6.599   0.972
   51    HE2  TYR   9           HE2      TYR   9   2.056  -2.846  -0.304
   52    HH   TYR   9           HH       TYR   9   1.389  -4.704  -1.687
   53    H    PHE  10           H        PHE  10  -3.016  -0.596   4.491
   54    HA   PHE  10           HA       PHE  10  -2.409  -0.643   7.359
   55   1HB   PHE  10          1HB       PHE  10  -4.216   1.261   7.238
   56   2HB   PHE  10          1HB       PHE  10  -2.647   1.622   6.546
   57    HD1  PHE  10           HD1      PHE  10  -2.353   1.719   4.111
   58    HD2  PHE  10           HD2      PHE  10  -6.167   1.026   5.837
   59    HE1  PHE  10           HE1      PHE  10  -3.447   2.277   1.921
   60    HE2  PHE  10           HE2      PHE  10  -7.260   1.585   3.648
   61    HZ   PHE  10           HZ       PHE  10  -5.887   2.203   1.716
   62    H    VAL  11           H        VAL  11  -4.927  -1.223   4.852
   63    HA   VAL  11           HA       VAL  11  -6.756  -2.182   6.890
   64    HB   VAL  11           HB       VAL  11  -7.114  -0.797   4.594
   65   1HG1  VAL  11          1HG1      VAL  11  -7.617  -2.040   2.760
   66   2HG1  VAL  11          2HG1      VAL  11  -6.496  -3.195   3.520
   67   3HG1  VAL  11          3HG1      VAL  11  -8.253  -3.400   3.717
   68   1HG2  VAL  11          1HG2      VAL  11  -9.384  -2.584   5.246
   69   2HG2  VAL  11          2HG2      VAL  11  -8.679  -1.708   6.626
   70   3HG2  VAL  11          3HG2      VAL  11  -9.288  -0.807   5.217
   71    H    GLY  12           H        GLY  12  -4.084  -3.499   6.253
   72   1HA   GLY  12          1HA       GLY  12  -3.252  -5.538   5.671
   73   2HA   GLY  12          2HA       GLY  12  -4.552  -6.073   6.716
   74    H    ILE  13           H        ILE  13  -5.823  -7.639   5.837
   75    HA   ILE  13           HA       ILE  13  -6.510  -9.051   4.223
   76    HB   ILE  13           HB       ILE  13  -8.408  -8.201   3.108
   77   1HG1  ILE  13          1HG1      ILE  13  -7.051  -5.512   3.304
   78   2HG1  ILE  13          1HG1      ILE  13  -7.591  -6.361   1.870
   79   1HG2  ILE  13          1HG2      ILE  13  -8.101  -8.022   5.766
   80   2HG2  ILE  13          2HG2      ILE  13  -8.451  -6.314   5.403
   81   3HG2  ILE  13          3HG2      ILE  13  -9.608  -7.581   4.926
   82   1HD1  ILE  13          1HD1      ILE  13  -9.983  -6.174   2.791
   83   2HD1  ILE  13          2HD1      ILE  13  -9.321  -5.062   4.014
   84   3HD1  ILE  13          3HD1      ILE  13  -9.223  -4.646   2.286
   85    H    GLY  14           H        GLY  14  -7.283  -8.213   1.442
   86   1HA   GLY  14          1HA       GLY  14  -4.549  -8.061   0.317
   87   2HA   GLY  14          2HA       GLY  14  -5.829  -9.068  -0.331
   88    H    THR  15           H        THR  15  -6.046  -5.681   0.930
   89    HA   THR  15           HA       THR  15  -7.122  -4.909  -1.692
   90    HB   THR  15           HB       THR  15  -7.654  -4.222   1.169
   91    HG1  THR  15           HG1      THR  15  -9.248  -5.256  -0.122
   92   1HG2  THR  15          1HG2      THR  15  -8.457  -1.980   0.690
   93   2HG2  THR  15          2HG2      THR  15  -6.766  -2.028   0.139
   94   3HG2  THR  15          3HG2      THR  15  -8.090  -2.157  -1.043
   95    HA   PRO  16           HA       PRO  16  -3.883  -1.646  -0.847
   96   1HB   PRO  16          1HB       PRO  16  -2.540  -1.526   1.531
   97   2HB   PRO  16          1HB       PRO  16  -3.989  -0.596   1.200
   98   1HG   PRO  16          1HG       PRO  16  -3.679  -3.009   2.879
   99   2HG   PRO  16          1HG       PRO  16  -4.982  -1.837   2.870
  100   1HD   PRO  16          1HD       PRO  16  -5.028  -4.463   1.717
  101   2HD   PRO  16          1HD       PRO  16  -6.286  -3.249   1.608
  102    H    ILE  17           H        ILE  17  -2.948  -2.916  -2.502
  103    HA   ILE  17           HA       ILE  17  -0.550  -4.276  -1.484
  104    HB   ILE  17           HB       ILE  17  -1.997  -5.023  -4.012
  105   1HG1  ILE  17          1HG1      ILE  17  -2.406  -6.361  -1.327
  106   2HG1  ILE  17          1HG1      ILE  17  -3.513  -5.171  -1.984
  107   1HG2  ILE  17          1HG2      ILE  17   0.304  -5.770  -3.845
  108   2HG2  ILE  17          2HG2      ILE  17  -0.012  -6.478  -2.243
  109   3HG2  ILE  17          3HG2      ILE  17  -0.803  -7.154  -3.688
  110   1HD1  ILE  17          1HD1      ILE  17  -2.727  -7.806  -3.312
  111   2HD1  ILE  17          2HD1      ILE  17  -4.292  -7.435  -2.548
  112   3HD1  ILE  17          3HD1      ILE  17  -3.802  -6.586  -4.034
  113    H    SER  18           H        SER  18  -0.113  -1.706  -1.710
  114    HA   SER  18           HA       SER  18   1.504  -1.566  -4.055
  115   1HB   SER  18          1HB       SER  18  -0.747   0.442  -3.604
  116   2HB   SER  18          1HB       SER  18   0.572   0.692  -4.731
  117    HG   SER  18           HG       SER  18  -1.389  -0.205  -5.720
  118    H    PHE  19           H        PHE  19   2.515   0.925  -3.997
  119    HA   PHE  19           HA       PHE  19   3.103   1.436  -1.165
  120   1HB   PHE  19          1HB       PHE  19   4.936   1.701  -3.621
  121   2HB   PHE  19          1HB       PHE  19   5.432   1.896  -1.952
  122    HD1  PHE  19           HD1      PHE  19   5.279  -0.340  -4.654
  123    HD2  PHE  19           HD2      PHE  19   5.034  -0.212  -0.418
  124    HE1  PHE  19           HE1      PHE  19   5.875  -2.777  -4.544
  125    HE2  PHE  19           HE2      PHE  19   5.629  -2.648  -0.311
  126    HZ   PHE  19           HZ       PHE  19   6.042  -3.901  -2.375
  127    H    TYR  20           H        TYR  20   3.488   3.643  -0.572
  128    HA   TYR  20           HA       TYR  20   2.604   5.554  -2.630
  129   1HB   TYR  20          1HB       TYR  20   1.275   4.851  -0.364
  130   2HB   TYR  20          1HB       TYR  20   2.434   5.924   0.396
  131    HD1  TYR  20           HD1      TYR  20   2.519   8.358  -0.327
  132    HD2  TYR  20           HD2      TYR  20  -0.617   5.705  -1.527
  133    HE1  TYR  20           HE1      TYR  20   1.051  10.348  -0.916
  134    HE2  TYR  20           HE2      TYR  20  -2.074   7.705  -2.113
  135    HH   TYR  20           HH       TYR  20  -0.985  10.627  -2.660
  136    H    GLY  21           H        GLY  21   3.385   7.853  -2.186
  137   1HA   GLY  21          1HA       GLY  21   6.238   7.718  -1.534
  138   2HA   GLY  21          2HA       GLY  21   5.411   8.977  -2.429
  Start of MODEL    5
    1    H    GLY   1           H        GLY   1   0.020   2.295  -2.487
    2   1HA   GLY   1          1HA       GLY   1  -2.899   2.211  -2.824
    3   2HA   GLY   1          2HA       GLY   1  -2.067   3.745  -2.987
    4    H    GLY   2           H        GLY   2   0.342   3.019  -4.252
    5   1HA   GLY   2          1HA       GLY   2   0.363   1.254  -6.308
    6   2HA   GLY   2          2HA       GLY   2  -0.606   2.571  -6.939
    7    H    ALA   3           H        ALA   3   2.535   1.383  -6.660
    8    HA   ALA   3           HA       ALA   3   4.558   2.217  -7.003
    9   1HB   ALA   3          1HB       ALA   3   2.990   4.442  -8.372
   10   2HB   ALA   3          2HB       ALA   3   4.721   4.096  -8.602
   11   3HB   ALA   3          3HB       ALA   3   3.500   2.909  -9.120
   12    H    GLY   4           H        GLY   4   5.541   2.716  -5.090
   13   1HA   GLY   4          1HA       GLY   4   5.566   5.482  -4.266
   14   2HA   GLY   4          2HA       GLY   4   4.758   4.414  -3.135
   15    H    HIS   5           H        HIS   5   6.388   4.698  -1.509
   16    HA   HIS   5           HA       HIS   5   8.879   3.309  -2.177
   17   1HB   HIS   5          1HB       HIS   5   8.639   5.614  -0.230
   18   2HB   HIS   5          1HB       HIS   5  10.106   4.811  -0.752
   19    HD1  HIS   5           HD1      HIS   5   9.729   4.809  -3.817
   20    HD2  HIS   5           HD2      HIS   5   8.885   8.099  -1.355
   21    HE1  HIS   5           HE1      HIS   5   9.851   6.872  -5.314
   22    H    VAL   6           H        VAL   6   6.621   4.334   0.470
   23    HA   VAL   6           HA       VAL   6   7.517   2.025   2.014
   24    HB   VAL   6           HB       VAL   6   6.666   4.692   2.595
   25   1HG1  VAL   6          1HG1      VAL   6   4.921   2.504   3.752
   26   2HG1  VAL   6          2HG1      VAL   6   5.134   4.086   4.538
   27   3HG1  VAL   6          3HG1      VAL   6   4.420   3.989   2.910
   28   1HG2  VAL   6          1HG2      VAL   6   7.427   4.026   4.904
   29   2HG2  VAL   6          2HG2      VAL   6   7.656   2.374   4.283
   30   3HG2  VAL   6          3HG2      VAL   6   8.607   3.720   3.607
   31    HA   PRO   7           HA       PRO   7   3.916  -0.181   1.106
   32   1HB   PRO   7          1HB       PRO   7   3.665  -1.786   3.304
   33   2HB   PRO   7          1HB       PRO   7   4.783  -2.120   1.997
   34   1HG   PRO   7          1HG       PRO   7   5.354  -1.070   4.701
   35   2HG   PRO   7          1HG       PRO   7   6.457  -1.801   3.551
   36   1HD   PRO   7          1HD       PRO   7   6.198   0.993   4.143
   37   2HD   PRO   7          1HD       PRO   7   7.217   0.272   2.913
   38    H    GLU   8           H        GLU   8   1.848   0.386   0.914
   39    HA   GLU   8           HA       GLU   8   0.858   1.973   3.104
   40   1HB   GLU   8          1HB       GLU   8  -1.130   2.254   1.449
   41   2HB   GLU   8          1HB       GLU   8   0.400   3.000   1.034
   42   1HG   GLU   8          1HG       GLU   8   0.877   1.431  -0.647
   43   2HG   GLU   8          1HG       GLU   8  -0.086   0.172   0.100
   44    H    TYR   9           H        TYR   9   1.273  -0.880   3.582
   45    HA   TYR   9           HA       TYR   9  -1.282  -2.163   3.382
   46   1HB   TYR   9          1HB       TYR   9   1.413  -2.651   4.785
   47   2HB   TYR   9          1HB       TYR   9   0.093  -3.796   4.928
   48    HD1  TYR   9           HD1      TYR   9   1.993  -1.983   2.241
   49    HD2  TYR   9           HD2      TYR   9   0.058  -5.596   3.466
   50    HE1  TYR   9           HE1      TYR   9   2.734  -3.117   0.090
   51    HE2  TYR   9           HE2      TYR   9   0.806  -6.719   1.311
   52    HH   TYR   9           HH       TYR   9   1.399  -5.876  -1.044
   53    H    PHE  10           H        PHE  10  -2.738  -0.740   4.512
   54    HA   PHE  10           HA       PHE  10  -2.243  -0.663   7.405
   55   1HB   PHE  10          1HB       PHE  10  -4.203   1.191   6.942
   56   2HB   PHE  10          1HB       PHE  10  -2.504   1.596   6.805
   57    HD1  PHE  10           HD1      PHE  10  -1.921   2.797   4.937
   58    HD2  PHE  10           HD2      PHE  10  -5.129   0.033   4.643
   59    HE1  PHE  10           HE1      PHE  10  -2.271   3.457   2.541
   60    HE2  PHE  10           HE2      PHE  10  -5.478   0.694   2.247
   61    HZ   PHE  10           HZ       PHE  10  -4.045   2.398   1.225
   62    H    VAL  11           H        VAL  11  -4.272  -1.838   4.809
   63    HA   VAL  11           HA       VAL  11  -6.172  -2.801   6.831
   64    HB   VAL  11           HB       VAL  11  -6.772  -0.921   4.975
   65   1HG1  VAL  11          1HG1      VAL  11  -8.045  -3.284   3.682
   66   2HG1  VAL  11          2HG1      VAL  11  -7.547  -1.721   2.988
   67   3HG1  VAL  11          3HG1      VAL  11  -6.331  -2.981   3.306
   68   1HG2  VAL  11          1HG2      VAL  11  -9.177  -2.259   5.224
   69   2HG2  VAL  11          2HG2      VAL  11  -8.252  -2.842   6.628
   70   3HG2  VAL  11          3HG2      VAL  11  -8.505  -1.096   6.392
   71    H    GLY  12           H        GLY  12  -7.637  -4.505   5.120
   72   1HA   GLY  12          1HA       GLY  12  -5.536  -6.399   4.248
   73   2HA   GLY  12          2HA       GLY  12  -6.982  -6.879   5.113
   74    H    ILE  13           H        ILE  13  -8.159  -8.070   3.646
   75    HA   ILE  13           HA       ILE  13  -9.265  -8.609   1.810
   76    HB   ILE  13           HB       ILE  13 -10.804  -7.084   1.025
   77   1HG1  ILE  13          1HG1      ILE  13  -9.164  -4.667   1.753
   78   2HG1  ILE  13          1HG1      ILE  13  -8.880  -5.502   0.239
   79   1HG2  ILE  13          1HG2      ILE  13 -11.754  -6.409   2.946
   80   2HG2  ILE  13          2HG2      ILE  13 -10.371  -7.235   3.703
   81   3HG2  ILE  13          3HG2      ILE  13 -10.326  -5.473   3.452
   82   1HD1  ILE  13          1HD1      ILE  13 -11.283  -3.941   1.130
   83   2HD1  ILE  13          2HD1      ILE  13 -10.515  -4.027  -0.474
   84   3HD1  ILE  13          3HD1      ILE  13 -11.571  -5.349   0.079
   85    H    GLY  14           H        GLY  14  -6.265  -7.598   1.734
   86   1HA   GLY  14          1HA       GLY  14  -4.639  -7.487   0.189
   87   2HA   GLY  14          2HA       GLY  14  -5.707  -8.390  -0.868
   88    H    THR  15           H        THR  15  -6.339  -5.124   0.526
   89    HA   THR  15           HA       THR  15  -6.709  -4.128  -2.186
   90    HB   THR  15           HB       THR  15  -7.704  -3.557   0.549
   91    HG1  THR  15           HG1      THR  15  -8.832  -4.286  -1.489
   92   1HG2  THR  15          1HG2      THR  15  -6.320  -1.442  -0.007
   93   2HG2  THR  15          2HG2      THR  15  -7.388  -1.239  -1.417
   94   3HG2  THR  15          3HG2      THR  15  -8.066  -1.183   0.229
   95    HA   PRO  16           HA       PRO  16  -3.339  -1.268  -0.634
   96   1HB   PRO  16          1HB       PRO  16  -2.303  -1.512   1.884
   97   2HB   PRO  16          1HB       PRO  16  -3.600  -0.402   1.484
   98   1HG   PRO  16          1HG       PRO  16  -3.744  -2.978   2.929
   99   2HG   PRO  16          1HG       PRO  16  -4.914  -1.674   2.890
  100   1HD   PRO  16          1HD       PRO  16  -5.069  -4.164   1.473
  101   2HD   PRO  16          1HD       PRO  16  -6.179  -2.814   1.344
  102    H    ILE  17           H        ILE  17  -2.747  -3.072  -2.236
  103    HA   ILE  17           HA       ILE  17  -0.448  -4.496  -1.106
  104    HB   ILE  17           HB       ILE  17  -2.174  -5.032  -3.520
  105   1HG1  ILE  17          1HG1      ILE  17  -3.189  -5.665  -1.395
  106   2HG1  ILE  17          1HG1      ILE  17  -2.772  -7.081  -2.340
  107   1HG2  ILE  17          1HG2      ILE  17  -0.252  -5.823  -4.408
  108   2HG2  ILE  17          2HG2      ILE  17   0.544  -5.996  -2.827
  109   3HG2  ILE  17          3HG2      ILE  17  -0.624  -7.222  -3.372
  110   1HD1  ILE  17          1HD1      ILE  17  -0.469  -6.455  -0.758
  111   2HD1  ILE  17          2HD1      ILE  17  -1.886  -6.368   0.316
  112   3HD1  ILE  17          3HD1      ILE  17  -1.552  -7.858  -0.601
  113    H    SER  18           H        SER  18  -0.333  -1.653  -1.641
  114    HA   SER  18           HA       SER  18   1.692  -1.775  -3.715
  115   1HB   SER  18          1HB       SER  18  -0.412   0.423  -3.481
  116   2HB   SER  18          1HB       SER  18   0.939   0.436  -4.597
  117    HG   SER  18           HG       SER  18   0.049  -1.237  -5.779
  118    H    PHE  19           H        PHE  19   2.661   0.811  -3.637
  119    HA   PHE  19           HA       PHE  19   3.170   1.263  -0.782
  120   1HB   PHE  19          1HB       PHE  19   4.994   1.277  -3.255
  121   2HB   PHE  19          1HB       PHE  19   5.502   1.983  -1.734
  122    HD1  PHE  19           HD1      PHE  19   6.722   0.667  -0.287
  123    HD2  PHE  19           HD2      PHE  19   4.108  -1.228  -3.041
  124    HE1  PHE  19           HE1      PHE  19   7.540  -1.579   0.481
  125    HE2  PHE  19           HE2      PHE  19   4.925  -3.473  -2.273
  126    HZ   PHE  19           HZ       PHE  19   6.632  -3.622  -0.520
  127    H    TYR  20           H        TYR  20   3.390   3.442  -0.109
  128    HA   TYR  20           HA       TYR  20   2.586   5.387  -2.165
  129   1HB   TYR  20          1HB       TYR  20   1.632   4.598   0.481
  130   2HB   TYR  20          1HB       TYR  20   2.253   6.232   0.613
  131    HD1  TYR  20           HD1      TYR  20  -0.620   4.365  -0.007
  132    HD2  TYR  20           HD2      TYR  20   1.447   7.829  -1.434
  133    HE1  TYR  20           HE1      TYR  20  -2.791   5.274  -0.968
  134    HE2  TYR  20           HE2      TYR  20  -0.731   8.725  -2.389
  135    HH   TYR  20           HH       TYR  20  -3.315   6.930  -2.975
  136    H    GLY  21           H        GLY  21   3.362   7.661  -1.753
  137   1HA   GLY  21          1HA       GLY  21   5.286   8.466  -0.015
  138   2HA   GLY  21          2HA       GLY  21   6.197   7.608  -1.242
  Start of MODEL    6
    1    H    GLY   1           H        GLY   1   0.173   2.119  -2.973
    2   1HA   GLY   1          1HA       GLY   1  -2.608   2.533  -3.782
    3   2HA   GLY   1          2HA       GLY   1  -1.521   3.903  -3.893
    4    H    GLY   2           H        GLY   2   0.862   2.985  -4.797
    5   1HA   GLY   2          1HA       GLY   2   0.640   1.018  -6.858
    6   2HA   GLY   2          2HA       GLY   2   0.548   2.644  -7.505
    7    H    ALA   3           H        ALA   3   2.508   3.225  -8.332
    8    HA   ALA   3           HA       ALA   3   4.917   2.068  -7.407
    9   1HB   ALA   3          1HB       ALA   3   5.946   3.489  -9.067
   10   2HB   ALA   3          2HB       ALA   3   4.409   2.897  -9.739
   11   3HB   ALA   3          3HB       ALA   3   4.523   4.557  -9.111
   12    H    GLY   4           H        GLY   4   4.905   2.475  -5.102
   13   1HA   GLY   4          1HA       GLY   4   5.622   5.272  -4.458
   14   2HA   GLY   4          2HA       GLY   4   4.575   4.307  -3.434
   15    H    HIS   5           H        HIS   5   6.333   4.860  -1.795
   16    HA   HIS   5           HA       HIS   5   8.571   2.992  -2.098
   17   1HB   HIS   5          1HB       HIS   5   8.387   5.607  -0.580
   18   2HB   HIS   5          1HB       HIS   5   9.722   4.483  -0.424
   19    HD1  HIS   5           HD1      HIS   5   8.115   6.841  -2.919
   20    HD2  HIS   5           HD2      HIS   5  11.594   4.536  -2.503
   21    HE1  HIS   5           HE1      HIS   5   9.676   7.555  -4.808
   22    H    VAL   6           H        VAL   6   6.145   4.411   0.174
   23    HA   VAL   6           HA       VAL   6   6.763   2.381   2.134
   24    HB   VAL   6           HB       VAL   6   6.105   4.905   2.435
   25   1HG1  VAL   6          1HG1      VAL   6   3.527   3.585   1.776
   26   2HG1  VAL   6          2HG1      VAL   6   3.513   4.676   3.183
   27   3HG1  VAL   6          3HG1      VAL   6   4.032   5.282   1.593
   28   1HG2  VAL   6          1HG2      VAL   6   6.452   2.896   4.134
   29   2HG2  VAL   6          2HG2      VAL   6   5.793   4.462   4.667
   30   3HG2  VAL   6          3HG2      VAL   6   4.697   3.093   4.359
   31    HA   PRO   7           HA       PRO   7   3.697  -0.347   0.769
   32   1HB   PRO   7          1HB       PRO   7   3.367  -1.884   3.004
   33   2HB   PRO   7          1HB       PRO   7   4.684  -2.112   1.871
   34   1HG   PRO   7          1HG       PRO   7   4.745  -0.890   4.561
   35   2HG   PRO   7          1HG       PRO   7   6.078  -1.507   3.605
   36   1HD   PRO   7          1HD       PRO   7   5.379   1.247   4.000
   37   2HD   PRO   7          1HD       PRO   7   6.639   0.625   2.953
   38    H    GLU   8           H        GLU   8   1.515  -0.558   0.502
   39    HA   GLU   8           HA       GLU   8   0.070   1.343   2.083
   40   1HB   GLU   8          1HB       GLU   8  -0.622  -0.382  -0.320
   41   2HB   GLU   8          1HB       GLU   8  -1.854   0.533   0.524
   42   1HG   GLU   8          1HG       GLU   8  -0.349   2.608   0.214
   43   2HG   GLU   8          1HG       GLU   8   0.629   1.632  -0.865
   44    H    TYR   9           H        TYR   9   0.889  -1.971   2.292
   45    HA   TYR   9           HA       TYR   9  -1.473  -3.111   3.230
   46   1HB   TYR   9          1HB       TYR   9   1.484  -3.542   3.991
   47   2HB   TYR   9          1HB       TYR   9   0.219  -4.729   4.240
   48    HD1  TYR   9           HD1      TYR   9   2.388  -3.107   1.757
   49    HD2  TYR   9           HD2      TYR   9  -0.705  -6.001   2.360
   50    HE1  TYR   9           HE1      TYR   9   2.825  -4.067  -0.556
   51    HE2  TYR   9           HE2      TYR   9  -0.257  -6.952   0.045
   52    HH   TYR   9           HH       TYR   9   2.091  -6.885  -1.503
   53    H    PHE  10           H        PHE  10  -2.284  -1.164   4.509
   54    HA   PHE  10           HA       PHE  10  -1.169  -1.291   7.224
   55   1HB   PHE  10          1HB       PHE  10  -2.334   1.093   7.254
   56   2HB   PHE  10          1HB       PHE  10  -0.802   0.939   6.418
   57    HD1  PHE  10           HD1      PHE  10  -4.450   0.561   5.690
   58    HD2  PHE  10           HD2      PHE  10  -0.652   1.860   4.314
   59    HE1  PHE  10           HE1      PHE  10  -5.510   1.435   3.588
   60    HE2  PHE  10           HE2      PHE  10  -1.711   2.735   2.213
   61    HZ   PHE  10           HZ       PHE  10  -4.127   2.511   1.876
   62    H    VAL  11           H        VAL  11  -3.967  -1.565   5.106
   63    HA   VAL  11           HA       VAL  11  -5.762  -1.599   7.408
   64    HB   VAL  11           HB       VAL  11  -6.001  -0.481   4.946
   65   1HG1  VAL  11          1HG1      VAL  11  -7.610  -1.770   3.634
   66   2HG1  VAL  11          2HG1      VAL  11  -6.094  -2.680   3.832
   67   3HG1  VAL  11          3HG1      VAL  11  -7.521  -3.106   4.807
   68   1HG2  VAL  11          1HG2      VAL  11  -7.444  -0.501   7.207
   69   2HG2  VAL  11          2HG2      VAL  11  -8.051   0.193   5.685
   70   3HG2  VAL  11          3HG2      VAL  11  -8.540  -1.447   6.172
   71    H    GLY  12           H        GLY  12  -7.493  -3.411   7.322
   72   1HA   GLY  12          1HA       GLY  12  -6.140  -5.901   7.476
   73   2HA   GLY  12          2HA       GLY  12  -7.860  -5.610   7.648
   74    H    ILE  13           H        ILE  13  -8.712  -4.612   5.242
   75    HA   ILE  13           HA       ILE  13  -8.964  -6.831   3.663
   76    HB   ILE  13           HB       ILE  13 -10.433  -4.900   3.602
   77   1HG1  ILE  13          1HG1      ILE  13 -10.729  -4.765   1.137
   78   2HG1  ILE  13          1HG1      ILE  13  -9.181  -5.557   0.919
   79   1HG2  ILE  13          1HG2      ILE  13  -9.578  -2.967   2.044
   80   2HG2  ILE  13          2HG2      ILE  13  -9.197  -2.972   3.783
   81   3HG2  ILE  13          3HG2      ILE  13  -7.977  -3.507   2.603
   82   1HD1  ILE  13          1HD1      ILE  13 -11.571  -6.732   2.414
   83   2HD1  ILE  13          2HD1      ILE  13 -11.031  -7.194   0.782
   84   3HD1  ILE  13          3HD1      ILE  13  -9.999  -7.537   2.191
   85    H    GLY  14           H        GLY  14  -8.194  -7.124   1.343
   86   1HA   GLY  14          1HA       GLY  14  -5.290  -6.906   1.342
   87   2HA   GLY  14          2HA       GLY  14  -6.295  -7.856   0.265
   88    H    THR  15           H        THR  15  -7.352  -4.562   0.828
   89    HA   THR  15           HA       THR  15  -7.169  -3.894  -1.891
   90    HB   THR  15           HB       THR  15  -8.217  -2.834   0.594
   91    HG1  THR  15           HG1      THR  15  -8.383  -1.948  -2.198
   92   1HG2  THR  15          1HG2      THR  15  -7.893  -0.449   0.245
   93   2HG2  THR  15          2HG2      THR  15  -6.268  -1.173   0.313
   94   3HG2  THR  15          3HG2      THR  15  -6.982  -0.736  -1.257
   95    HA   PRO  16           HA       PRO  16  -3.284  -1.536  -0.659
   96   1HB   PRO  16          1HB       PRO  16  -2.096  -2.013   1.756
   97   2HB   PRO  16          1HB       PRO  16  -3.194  -0.675   1.475
   98   1HG   PRO  16          1HG       PRO  16  -3.687  -3.206   2.923
   99   2HG   PRO  16          1HG       PRO  16  -4.594  -1.708   2.990
  100   1HD   PRO  16          1HD       PRO  16  -5.332  -4.100   1.588
  101   2HD   PRO  16          1HD       PRO  16  -6.179  -2.566   1.561
  102    H    ILE  17           H        ILE  17  -2.440  -2.687  -2.367
  103    HA   ILE  17           HA       ILE  17  -0.736  -4.890  -1.433
  104    HB   ILE  17           HB       ILE  17  -2.150  -4.750  -4.094
  105   1HG1  ILE  17          1HG1      ILE  17  -3.826  -4.945  -2.347
  106   2HG1  ILE  17          1HG1      ILE  17  -3.682  -6.453  -3.229
  107   1HG2  ILE  17          1HG2      ILE  17  -1.213  -7.331  -3.042
  108   2HG2  ILE  17          2HG2      ILE  17  -1.076  -6.629  -4.672
  109   3HG2  ILE  17          3HG2      ILE  17   0.084  -6.167  -3.404
  110   1HD1  ILE  17          1HD1      ILE  17  -3.490  -7.418  -1.172
  111   2HD1  ILE  17          2HD1      ILE  17  -1.818  -6.809  -1.203
  112   3HD1  ILE  17          3HD1      ILE  17  -3.091  -5.869  -0.389
  113    H    SER  18           H        SER  18  -0.957  -1.769  -2.744
  114    HA   SER  18           HA       SER  18   1.571  -2.132  -4.145
  115   1HB   SER  18          1HB       SER  18   0.404   0.509  -4.495
  116   2HB   SER  18          1HB       SER  18   0.794  -0.694  -5.708
  117    HG   SER  18           HG       SER  18  -1.668  -0.077  -4.527
  118    H    PHE  19           H        PHE  19   2.554   0.498  -4.081
  119    HA   PHE  19           HA       PHE  19   2.812   0.995  -1.199
  120   1HB   PHE  19          1HB       PHE  19   4.938   1.533  -3.330
  121   2HB   PHE  19          1HB       PHE  19   5.183   1.339  -1.606
  122    HD1  PHE  19           HD1      PHE  19   4.757  -0.390  -4.787
  123    HD2  PHE  19           HD2      PHE  19   5.228  -0.891  -0.599
  124    HE1  PHE  19           HE1      PHE  19   5.325  -2.809  -5.141
  125    HE2  PHE  19           HE2      PHE  19   5.795  -3.311  -0.953
  126    HZ   PHE  19           HZ       PHE  19   5.837  -4.240  -3.220
  127    H    TYR  20           H        TYR  20   2.698   3.132  -0.515
  128    HA   TYR  20           HA       TYR  20   2.043   5.057  -2.629
  129   1HB   TYR  20          1HB       TYR  20   0.430   4.490  -0.715
  130   2HB   TYR  20          1HB       TYR  20   1.655   5.002   0.429
  131    HD1  TYR  20           HD1      TYR  20   0.317   6.518  -2.741
  132    HD2  TYR  20           HD2      TYR  20   1.028   6.985   1.452
  133    HE1  TYR  20           HE1      TYR  20  -0.572   8.898  -2.848
  134    HE2  TYR  20           HE2      TYR  20   0.138   9.363   1.330
  135    HH   TYR  20           HH       TYR  20   0.005  11.137  -0.606
  136    H    GLY  21           H        GLY  21   2.819   7.306  -2.367
  137   1HA   GLY  21          1HA       GLY  21   5.587   7.302  -1.412
  138   2HA   GLY  21          2HA       GLY  21   4.836   8.457  -2.496
  Start of MODEL    7
    1    H    GLY   1           H        GLY   1  -0.278   1.798  -2.397
    2   1HA   GLY   1          1HA       GLY   1  -2.285   3.701  -3.423
    3   2HA   GLY   1          2HA       GLY   1  -0.585   4.126  -3.392
    4    H    GLY   2           H        GLY   2   0.922   3.071  -4.810
    5   1HA   GLY   2          1HA       GLY   2   0.018   0.967  -6.561
    6   2HA   GLY   2          2HA       GLY   2   0.141   2.528  -7.347
    7    H    ALA   3           H        ALA   3   2.264   3.730  -7.161
    8    HA   ALA   3           HA       ALA   3   4.479   1.812  -6.896
    9   1HB   ALA   3          1HB       ALA   3   4.906   4.128  -8.669
   10   2HB   ALA   3          2HB       ALA   3   5.241   2.401  -8.944
   11   3HB   ALA   3          3HB       ALA   3   3.604   3.045  -9.216
   12    H    GLY   4           H        GLY   4   4.027   2.771  -4.553
   13   1HA   GLY   4          1HA       GLY   4   5.286   5.404  -4.252
   14   2HA   GLY   4          2HA       GLY   4   4.366   4.527  -3.047
   15    H    HIS   5           H        HIS   5   6.517   5.351  -1.892
   16    HA   HIS   5           HA       HIS   5   8.692   3.491  -2.366
   17   1HB   HIS   5          1HB       HIS   5   8.767   5.622  -0.264
   18   2HB   HIS   5          1HB       HIS   5  10.068   4.971  -1.241
   19    HD1  HIS   5           HD1      HIS   5   9.769   5.619  -3.973
   20    HD2  HIS   5           HD2      HIS   5   7.928   8.074  -1.114
   21    HE1  HIS   5           HE1      HIS   5   9.306   7.843  -5.134
   22    H    VAL   6           H        VAL   6   6.490   4.606   0.289
   23    HA   VAL   6           HA       VAL   6   7.387   2.431   1.961
   24    HB   VAL   6           HB       VAL   6   6.094   3.434   3.648
   25   1HG1  VAL   6          1HG1      VAL   6   7.786   4.918   3.671
   26   2HG1  VAL   6          2HG1      VAL   6   7.712   5.177   1.911
   27   3HG1  VAL   6          3HG1      VAL   6   6.598   6.053   2.986
   28   1HG2  VAL   6          1HG2      VAL   6   4.034   3.697   2.196
   29   2HG2  VAL   6          2HG2      VAL   6   4.340   5.020   3.346
   30   3HG2  VAL   6          3HG2      VAL   6   4.732   5.231   1.623
   31    HA   PRO   7           HA       PRO   7   4.165  -0.291   1.018
   32   1HB   PRO   7          1HB       PRO   7   3.539  -1.448   3.413
   33   2HB   PRO   7          1HB       PRO   7   4.943  -1.901   2.469
   34   1HG   PRO   7          1HG       PRO   7   4.814  -0.278   4.936
   35   2HG   PRO   7          1HG       PRO   7   6.196  -1.089   4.227
   36   1HD   PRO   7          1HD       PRO   7   5.615   1.718   4.127
   37   2HD   PRO   7          1HD       PRO   7   6.933   0.892   3.321
   38    H    GLU   8           H        GLU   8   2.105  -0.167   0.363
   39    HA   GLU   8           HA       GLU   8   0.584   1.846   1.715
   40   1HB   GLU   8          1HB       GLU   8   0.528   1.849  -0.708
   41   2HB   GLU   8          1HB       GLU   8   0.080   0.156  -0.767
   42   1HG   GLU   8          1HG       GLU   8  -2.137   0.571  -0.236
   43   2HG   GLU   8          1HG       GLU   8  -1.749   1.917   0.818
   44    H    TYR   9           H        TYR   9   1.185  -1.400   2.259
   45    HA   TYR   9           HA       TYR   9  -1.456  -2.333   2.755
   46   1HB   TYR   9          1HB       TYR   9   1.383  -3.116   3.662
   47   2HB   TYR   9          1HB       TYR   9  -0.018  -4.118   3.980
   48    HD1  TYR   9           HD1      TYR   9  -0.974  -5.515   2.270
   49    HD2  TYR   9           HD2      TYR   9   2.180  -2.786   1.314
   50    HE1  TYR   9           HE1      TYR   9  -0.667  -6.648   0.015
   51    HE2  TYR   9           HE2      TYR   9   2.475  -3.928  -0.938
   52    HH   TYR   9           HH       TYR   9   0.798  -6.897  -1.687
   53    H    PHE  10           H        PHE  10  -2.381  -0.597   4.069
   54    HA   PHE  10           HA       PHE  10  -1.279  -0.534   6.785
   55   1HB   PHE  10          1HB       PHE  10  -2.895   1.561   6.790
   56   2HB   PHE  10          1HB       PHE  10  -1.403   1.691   5.880
   57    HD1  PHE  10           HD1      PHE  10  -1.568   2.614   3.782
   58    HD2  PHE  10           HD2      PHE  10  -4.896   0.473   5.315
   59    HE1  PHE  10           HE1      PHE  10  -2.878   3.171   1.715
   60    HE2  PHE  10           HE2      PHE  10  -6.206   1.029   3.248
   61    HZ   PHE  10           HZ       PHE  10  -5.181   2.371   1.473
   62    H    VAL  11           H        VAL  11  -3.951  -1.570   4.782
   63    HA   VAL  11           HA       VAL  11  -5.655  -1.862   7.143
   64    HB   VAL  11           HB       VAL  11  -6.184  -0.911   4.634
   65   1HG1  VAL  11          1HG1      VAL  11  -7.679  -2.590   3.564
   66   2HG1  VAL  11          2HG1      VAL  11  -5.966  -3.074   3.561
   67   3HG1  VAL  11          3HG1      VAL  11  -7.095  -3.806   4.725
   68   1HG2  VAL  11          1HG2      VAL  11  -7.957  -0.312   5.846
   69   2HG2  VAL  11          2HG2      VAL  11  -8.633  -1.941   5.603
   70   3HG2  VAL  11          3HG2      VAL  11  -7.630  -1.598   7.033
   71    H    GLY  12           H        GLY  12  -6.873  -3.981   7.312
   72   1HA   GLY  12          1HA       GLY  12  -5.022  -6.129   7.331
   73   2HA   GLY  12          2HA       GLY  12  -6.734  -6.195   7.702
   74    H    ILE  13           H        ILE  13  -8.054  -5.503   5.411
   75    HA   ILE  13           HA       ILE  13  -8.007  -7.778   3.899
   76    HB   ILE  13           HB       ILE  13  -9.826  -6.133   4.016
   77   1HG1  ILE  13          1HG1      ILE  13 -10.445  -6.244   1.578
   78   2HG1  ILE  13          1HG1      ILE  13  -8.848  -6.882   1.248
   79   1HG2  ILE  13          1HG2      ILE  13  -9.077  -3.998   3.839
   80   2HG2  ILE  13          2HG2      ILE  13  -7.811  -4.414   2.660
   81   3HG2  ILE  13          3HG2      ILE  13  -9.505  -4.265   2.132
   82   1HD1  ILE  13          1HD1      ILE  13  -9.285  -8.759   2.864
   83   2HD1  ILE  13          2HD1      ILE  13 -10.934  -8.130   3.096
   84   3HD1  ILE  13          3HD1      ILE  13 -10.430  -8.739   1.501
   85    H    GLY  14           H        GLY  14  -7.429  -8.041   1.541
   86   1HA   GLY  14          1HA       GLY  14  -4.673  -7.167   1.176
   87   2HA   GLY  14          2HA       GLY  14  -5.534  -8.400   0.277
   88    H    THR  15           H        THR  15  -6.692  -5.055   0.975
   89    HA   THR  15           HA       THR  15  -7.144  -4.664  -1.853
   90    HB   THR  15           HB       THR  15  -8.233  -3.758   0.667
   91    HG1  THR  15           HG1      THR  15  -9.722  -2.828  -1.112
   92   1HG2  THR  15          1HG2      THR  15  -6.706  -1.722   0.181
   93   2HG2  THR  15          2HG2      THR  15  -7.654  -1.500  -1.308
   94   3HG2  THR  15          3HG2      THR  15  -8.449  -1.379   0.280
   95    HA   PRO  16           HA       PRO  16  -3.821  -1.433  -1.022
   96   1HB   PRO  16          1HB       PRO  16  -2.376  -1.517   1.297
   97   2HB   PRO  16          1HB       PRO  16  -3.768  -0.476   1.072
   98   1HG   PRO  16          1HG       PRO  16  -3.559  -2.981   2.626
   99   2HG   PRO  16          1HG       PRO  16  -4.777  -1.725   2.728
  100   1HD   PRO  16          1HD       PRO  16  -5.052  -4.284   1.461
  101   2HD   PRO  16          1HD       PRO  16  -6.226  -2.984   1.463
  102    H    ILE  17           H        ILE  17  -3.411  -3.271  -2.632
  103    HA   ILE  17           HA       ILE  17  -1.002  -4.701  -1.823
  104    HB   ILE  17           HB       ILE  17  -2.654  -5.021  -4.327
  105   1HG1  ILE  17          1HG1      ILE  17  -4.129  -5.406  -2.465
  106   2HG1  ILE  17          1HG1      ILE  17  -3.706  -6.948  -3.185
  107   1HG2  ILE  17          1HG2      ILE  17  -1.198  -6.580  -4.944
  108   2HG2  ILE  17          2HG2      ILE  17  -0.135  -6.018  -3.631
  109   3HG2  ILE  17          3HG2      ILE  17  -1.263  -7.366  -3.349
  110   1HD1  ILE  17          1HD1      ILE  17  -1.923  -7.242  -1.423
  111   2HD1  ILE  17          2HD1      ILE  17  -2.489  -5.737  -0.661
  112   3HD1  ILE  17          3HD1      ILE  17  -3.568  -7.148  -0.753
  113    H    SER  18           H        SER  18  -0.213  -2.218  -1.832
  114    HA   SER  18           HA       SER  18   1.468  -2.098  -4.102
  115   1HB   SER  18          1HB       SER  18  -0.491   0.207  -3.714
  116   2HB   SER  18          1HB       SER  18   0.772   0.116  -4.925
  117    HG   SER  18           HG       SER  18  -0.495  -2.056  -5.450
  118    H    PHE  19           H        PHE  19   2.234   0.677  -3.835
  119    HA   PHE  19           HA       PHE  19   2.923   0.849  -0.994
  120   1HB   PHE  19          1HB       PHE  19   4.864   1.690  -3.165
  121   2HB   PHE  19          1HB       PHE  19   5.225   1.054  -1.572
  122    HD1  PHE  19           HD1      PHE  19   4.201  -1.490  -1.305
  123    HD2  PHE  19           HD2      PHE  19   5.511   0.339  -4.902
  124    HE1  PHE  19           HE1      PHE  19   4.619  -3.754  -2.303
  125    HE2  PHE  19           HE2      PHE  19   5.929  -1.925  -5.901
  126    HZ   PHE  19           HZ       PHE  19   5.478  -3.945  -4.590
  127    H    TYR  20           H        TYR  20   3.005   2.946  -0.142
  128    HA   TYR  20           HA       TYR  20   2.093   5.026  -2.003
  129   1HB   TYR  20          1HB       TYR  20   0.780   4.217   0.115
  130   2HB   TYR  20          1HB       TYR  20   2.094   4.870   1.072
  131    HD1  TYR  20           HD1      TYR  20   0.603   6.379  -1.998
  132    HD2  TYR  20           HD2      TYR  20   1.013   6.604   2.254
  133    HE1  TYR  20           HE1      TYR  20  -0.520   8.660  -2.003
  134    HE2  TYR  20           HE2      TYR  20  -0.111   8.884   2.235
  135    HH   TYR  20           HH       TYR  20  -1.932   9.977   0.312
  136    H    GLY  21           H        GLY  21   2.721   7.345  -0.930
  137   1HA   GLY  21          1HA       GLY  21   5.504   7.599  -1.314
  138   2HA   GLY  21          2HA       GLY  21   4.399   8.830  -0.734
  Start of MODEL    8
    1    H    GLY   1           H        GLY   1   0.787   2.353  -2.086
    2   1HA   GLY   1          1HA       GLY   1  -1.953   3.152  -2.798
    3   2HA   GLY   1          2HA       GLY   1  -0.489   4.082  -3.045
    4    H    GLY   2           H        GLY   2   1.263   2.775  -4.466
    5   1HA   GLY   2          1HA       GLY   2   0.244   0.977  -6.420
    6   2HA   GLY   2          2HA       GLY   2   0.289   2.613  -7.046
    7    H    ALA   3           H        ALA   3   2.385   3.822  -6.965
    8    HA   ALA   3           HA       ALA   3   4.671   1.974  -6.892
    9   1HB   ALA   3          1HB       ALA   3   3.567   3.215  -9.155
   10   2HB   ALA   3          2HB       ALA   3   4.981   4.215  -8.737
   11   3HB   ALA   3          3HB       ALA   3   5.179   2.470  -9.029
   12    H    GLY   4           H        GLY   4   4.003   3.224  -4.573
   13   1HA   GLY   4          1HA       GLY   4   5.228   5.836  -4.406
   14   2HA   GLY   4          2HA       GLY   4   4.524   4.892  -3.107
   15    H    HIS   5           H        HIS   5   6.348   5.320  -1.715
   16    HA   HIS   5           HA       HIS   5   8.833   4.065  -2.605
   17   1HB   HIS   5          1HB       HIS   5   8.274   6.146  -0.480
   18   2HB   HIS   5          1HB       HIS   5   9.827   5.358  -0.673
   19    HD1  HIS   5           HD1      HIS   5   7.651   6.543  -3.571
   20    HD2  HIS   5           HD2      HIS   5  11.245   7.531  -1.643
   21    HE1  HIS   5           HE1      HIS   5   8.765   8.333  -5.008
   22    H    VAL   6           H        VAL   6   6.572   4.355   0.213
   23    HA   VAL   6           HA       VAL   6   7.670   1.807   1.175
   24    HB   VAL   6           HB       VAL   6   7.252   4.268   2.445
   25   1HG1  VAL   6          1HG1      VAL   6   4.890   3.855   2.698
   26   2HG1  VAL   6          2HG1      VAL   6   5.194   2.214   3.318
   27   3HG1  VAL   6          3HG1      VAL   6   5.672   3.633   4.282
   28   1HG2  VAL   6          1HG2      VAL   6   7.610   2.465   4.497
   29   2HG2  VAL   6          2HG2      VAL   6   8.229   1.569   3.089
   30   3HG2  VAL   6          3HG2      VAL   6   8.905   3.164   3.495
   31    HA   PRO   7           HA       PRO   7   3.835  -0.058   0.484
   32   1HB   PRO   7          1HB       PRO   7   3.637  -1.877   2.514
   33   2HB   PRO   7          1HB       PRO   7   4.621  -2.137   1.088
   34   1HG   PRO   7          1HG       PRO   7   5.478  -1.434   3.828
   35   2HG   PRO   7          1HG       PRO   7   6.430  -2.105   2.519
   36   1HD   PRO   7          1HD       PRO   7   6.429   0.618   3.422
   37   2HD   PRO   7          1HD       PRO   7   7.292  -0.027   2.040
   38    H    GLU   8           H        GLU   8   1.592  -0.149   0.888
   39    HA   GLU   8           HA       GLU   8   0.940   1.798   2.921
   40   1HB   GLU   8          1HB       GLU   8  -1.419   1.031   1.566
   41   2HB   GLU   8          1HB       GLU   8  -0.490   2.496   1.321
   42   1HG   GLU   8          1HG       GLU   8   1.013   1.137  -0.270
   43   2HG   GLU   8          1HG       GLU   8  -0.165  -0.155  -0.154
   44    H    TYR   9           H        TYR   9  -0.005  -1.532   1.832
   45    HA   TYR   9           HA       TYR   9  -1.710  -2.716   3.038
   46   1HB   TYR   9          1HB       TYR   9   1.110  -2.997   4.254
   47   2HB   TYR   9          1HB       TYR   9  -0.113  -4.250   4.300
   48    HD1  TYR   9           HD1      TYR   9  -0.144  -5.887   2.635
   49    HD2  TYR   9           HD2      TYR   9   1.811  -2.164   1.852
   50    HE1  TYR   9           HE1      TYR   9   0.710  -6.794   0.418
   51    HE2  TYR   9           HE2      TYR   9   2.659  -3.082  -0.361
   52    HH   TYR   9           HH       TYR   9   1.756  -4.957  -1.995
   53    H    PHE  10           H        PHE  10  -3.031  -1.197   4.241
   54    HA   PHE  10           HA       PHE  10  -2.226  -1.088   7.062
   55   1HB   PHE  10          1HB       PHE  10  -3.544   1.132   7.012
   56   2HB   PHE  10          1HB       PHE  10  -2.051   1.160   6.094
   57    HD1  PHE  10           HD1      PHE  10  -5.649   1.424   5.943
   58    HD2  PHE  10           HD2      PHE  10  -2.136   0.984   3.604
   59    HE1  PHE  10           HE1      PHE  10  -6.919   2.144   3.902
   60    HE2  PHE  10           HE2      PHE  10  -3.406   1.704   1.562
   61    HZ   PHE  10           HZ       PHE  10  -5.782   2.275   1.735
   62    H    VAL  11           H        VAL  11  -4.961  -0.961   4.685
   63    HA   VAL  11           HA       VAL  11  -7.055  -1.185   6.413
   64    HB   VAL  11           HB       VAL  11  -6.646  -2.435   3.691
   65   1HG1  VAL  11          1HG1      VAL  11  -9.170  -2.041   5.325
   66   2HG1  VAL  11          2HG1      VAL  11  -9.168  -2.342   3.571
   67   3HG1  VAL  11          3HG1      VAL  11  -8.505  -3.563   4.684
   68   1HG2  VAL  11          1HG2      VAL  11  -6.504  -0.230   3.168
   69   2HG2  VAL  11          2HG2      VAL  11  -8.278  -0.317   3.283
   70   3HG2  VAL  11          3HG2      VAL  11  -7.326   0.291   4.658
   71    H    GLY  12           H        GLY  12  -8.488  -3.228   6.717
   72   1HA   GLY  12          1HA       GLY  12  -6.748  -5.300   7.848
   73   2HA   GLY  12          2HA       GLY  12  -8.427  -4.995   8.242
   74    H    ILE  13           H        ILE  13  -7.256  -5.047   4.869
   75    HA   ILE  13           HA       ILE  13  -8.307  -7.747   4.541
   76    HB   ILE  13           HB       ILE  13  -9.772  -7.174   2.792
   77   1HG1  ILE  13          1HG1      ILE  13  -9.567  -4.257   2.853
   78   2HG1  ILE  13          1HG1      ILE  13  -8.077  -5.016   2.329
   79   1HG2  ILE  13          1HG2      ILE  13 -10.396  -4.973   4.733
   80   2HG2  ILE  13          2HG2      ILE  13 -11.477  -6.159   3.965
   81   3HG2  ILE  13          3HG2      ILE  13 -10.392  -6.667   5.281
   82   1HD1  ILE  13          1HD1      ILE  13  -9.109  -5.063   0.285
   83   2HD1  ILE  13          2HD1      ILE  13  -9.908  -6.516   0.931
   84   3HD1  ILE  13          3HD1      ILE  13 -10.736  -4.941   0.996
   85    H    GLY  14           H        GLY  14  -8.178  -7.110   1.516
   86   1HA   GLY  14          1HA       GLY  14  -5.226  -7.132   1.308
   87   2HA   GLY  14          2HA       GLY  14  -6.268  -8.209   0.399
   88    H    THR  15           H        THR  15  -6.647  -4.682   1.170
   89    HA   THR  15           HA       THR  15  -7.114  -4.202  -1.667
   90    HB   THR  15           HB       THR  15  -7.922  -3.046   0.939
   91    HG1  THR  15           HG1      THR  15  -9.560  -2.281  -0.830
   92   1HG2  THR  15          1HG2      THR  15  -8.162  -0.746   0.117
   93   2HG2  THR  15          2HG2      THR  15  -6.435  -1.176   0.046
   94   3HG2  THR  15          3HG2      THR  15  -7.417  -1.184  -1.439
   95    HA   PRO  16           HA       PRO  16  -3.439  -1.416  -0.804
   96   1HB   PRO  16          1HB       PRO  16  -2.227  -1.386   1.644
   97   2HB   PRO  16          1HB       PRO  16  -3.459  -0.234   1.171
   98   1HG   PRO  16          1HG       PRO  16  -3.691  -2.549   2.995
   99   2HG   PRO  16          1HG       PRO  16  -4.754  -1.164   2.838
  100   1HD   PRO  16          1HD       PRO  16  -5.219  -3.807   1.827
  101   2HD   PRO  16          1HD       PRO  16  -6.225  -2.395   1.572
  102    H    ILE  17           H        ILE  17  -2.313  -2.565  -2.294
  103    HA   ILE  17           HA       ILE  17  -0.379  -4.381  -1.060
  104    HB   ILE  17           HB       ILE  17  -1.598  -5.118  -3.681
  105   1HG1  ILE  17          1HG1      ILE  17  -2.974  -5.251  -1.029
  106   2HG1  ILE  17          1HG1      ILE  17  -3.636  -4.958  -2.625
  107   1HG2  ILE  17          1HG2      ILE  17  -0.601  -6.828  -1.390
  108   2HG2  ILE  17          2HG2      ILE  17  -0.948  -7.331  -3.062
  109   3HG2  ILE  17          3HG2      ILE  17   0.425  -6.248  -2.725
  110   1HD1  ILE  17          1HD1      ILE  17  -2.768  -7.608  -1.417
  111   2HD1  ILE  17          2HD1      ILE  17  -4.359  -7.160  -2.076
  112   3HD1  ILE  17          3HD1      ILE  17  -2.981  -7.412  -3.174
  113    H    SER  18           H        SER  18  -0.069  -1.609  -1.738
  114    HA   SER  18           HA       SER  18   1.942  -1.966  -3.786
  115   1HB   SER  18          1HB       SER  18   0.088   0.446  -3.827
  116   2HB   SER  18          1HB       SER  18   1.275  -0.008  -5.034
  117    HG   SER  18           HG       SER  18  -0.690  -0.685  -5.862
  118    H    PHE  19           H        PHE  19   2.748   0.788  -3.912
  119    HA   PHE  19           HA       PHE  19   3.423   1.302  -1.101
  120   1HB   PHE  19          1HB       PHE  19   5.162   1.986  -3.519
  121   2HB   PHE  19          1HB       PHE  19   5.678   1.777  -1.857
  122    HD1  PHE  19           HD1      PHE  19   5.079  -0.715  -0.929
  123    HD2  PHE  19           HD2      PHE  19   5.797   0.332  -4.978
  124    HE1  PHE  19           HE1      PHE  19   5.724  -3.088  -1.427
  125    HE2  PHE  19           HE2      PHE  19   6.442  -2.043  -5.477
  126    HZ   PHE  19           HZ       PHE  19   6.398  -3.724  -3.696
  127    H    TYR  20           H        TYR  20   3.609   3.516  -0.466
  128    HA   TYR  20           HA       TYR  20   2.676   5.433  -2.490
  129   1HB   TYR  20          1HB       TYR  20   1.530   4.460   0.057
  130   2HB   TYR  20          1HB       TYR  20   1.842   6.181   0.166
  131    HD1  TYR  20           HD1      TYR  20   1.295   6.911  -2.741
  132    HD2  TYR  20           HD2      TYR  20  -0.839   4.444   0.027
  133    HE1  TYR  20           HE1      TYR  20  -0.871   7.377  -3.986
  134    HE2  TYR  20           HE2      TYR  20  -2.999   4.919  -1.228
  135    HH   TYR  20           HH       TYR  20  -3.274   7.401  -3.466
  136    H    GLY  21           H        GLY  21   2.975   7.791  -1.535
  137   1HA   GLY  21          1HA       GLY  21   4.343   9.026   0.091
  138   2HA   GLY  21          2HA       GLY  21   5.625   7.873  -0.217
  Start of MODEL    9
    1    H    GLY   1           H        GLY   1   0.150   2.268  -3.176
    2   1HA   GLY   1          1HA       GLY   1  -2.658   2.371  -3.988
    3   2HA   GLY   1          2HA       GLY   1  -1.750   3.869  -4.031
    4    H    GLY   2           H        GLY   2   0.842   2.861  -4.775
    5   1HA   GLY   2          1HA       GLY   2   0.649   1.194  -7.085
    6   2HA   GLY   2          2HA       GLY   2   0.718   2.890  -7.523
    7    H    ALA   3           H        ALA   3   2.800   3.119  -8.314
    8    HA   ALA   3           HA       ALA   3   5.032   1.780  -7.545
    9   1HB   ALA   3          1HB       ALA   3   4.417   4.411  -8.806
   10   2HB   ALA   3          2HB       ALA   3   6.073   4.201  -8.188
   11   3HB   ALA   3          3HB       ALA   3   5.424   3.067  -9.395
   12    H    GLY   4           H        GLY   4   3.938   5.006  -6.263
   13   1HA   GLY   4          1HA       GLY   4   4.800   6.154  -4.471
   14   2HA   GLY   4          2HA       GLY   4   4.094   4.770  -3.661
   15    H    HIS   5           H        HIS   5   5.606   4.687  -1.941
   16    HA   HIS   5           HA       HIS   5   8.175   3.599  -2.748
   17   1HB   HIS   5          1HB       HIS   5   7.856   5.936  -0.846
   18   2HB   HIS   5          1HB       HIS   5   9.339   5.032  -1.077
   19    HD1  HIS   5           HD1      HIS   5   6.880   7.033  -3.246
   20    HD2  HIS   5           HD2      HIS   5  10.963   6.103  -2.993
   21    HE1  HIS   5           HE1      HIS   5   8.034   8.371  -5.086
   22    H    VAL   6           H        VAL   6   6.004   4.507   0.015
   23    HA   VAL   6           HA       VAL   6   6.990   2.227   1.504
   24    HB   VAL   6           HB       VAL   6   5.845   3.142   3.336
   25   1HG1  VAL   6          1HG1      VAL   6   7.097   5.233   1.562
   26   2HG1  VAL   6          2HG1      VAL   6   6.442   5.667   3.158
   27   3HG1  VAL   6          3HG1      VAL   6   7.745   4.461   3.028
   28   1HG2  VAL   6          1HG2      VAL   6   4.430   5.402   2.467
   29   2HG2  VAL   6          2HG2      VAL   6   3.995   4.114   1.319
   30   3HG2  VAL   6          3HG2      VAL   6   3.750   3.870   3.065
   31    HA   PRO   7           HA       PRO   7   3.676  -0.359   0.509
   32   1HB   PRO   7          1HB       PRO   7   3.339  -1.837   2.783
   33   2HB   PRO   7          1HB       PRO   7   4.611  -2.147   1.619
   34   1HG   PRO   7          1HG       PRO   7   4.803  -0.878   4.282
   35   2HG   PRO   7          1HG       PRO   7   6.079  -1.573   3.303
   36   1HD   PRO   7          1HD       PRO   7   5.519   1.217   3.661
   37   2HD   PRO   7          1HD       PRO   7   6.719   0.517   2.593
   38    H    GLU   8           H        GLU   8   1.470  -0.523   0.340
   39    HA   GLU   8           HA       GLU   8   0.159   1.498   1.889
   40   1HB   GLU   8          1HB       GLU   8  -0.701  -0.294  -0.411
   41   2HB   GLU   8          1HB       GLU   8  -1.847   0.731   0.430
   42   1HG   GLU   8          1HG       GLU   8  -0.234   2.695  -0.034
   43   2HG   GLU   8          1HG       GLU   8   0.636   1.613  -1.104
   44    H    TYR   9           H        TYR   9   0.850  -1.840   2.190
   45    HA   TYR   9           HA       TYR   9  -1.420  -2.999   3.147
   46   1HB   TYR   9          1HB       TYR   9   1.384  -3.126   4.408
   47   2HB   TYR   9          1HB       TYR   9   0.219  -4.434   4.352
   48    HD1  TYR   9           HD1      TYR   9   3.247  -3.909   3.230
   49    HD2  TYR   9           HD2      TYR   9  -0.645  -4.366   1.514
   50    HE1  TYR   9           HE1      TYR   9   4.291  -4.752   1.070
   51    HE2  TYR   9           HE2      TYR   9   0.412  -5.208  -0.640
   52    HH   TYR   9           HH       TYR   9   2.251  -5.551  -1.725
   53    H    PHE  10           H        PHE  10  -2.811  -1.616   4.322
   54    HA   PHE  10           HA       PHE  10  -2.050  -1.345   7.092
   55   1HB   PHE  10          1HB       PHE  10  -2.851   1.129   6.934
   56   2HB   PHE  10          1HB       PHE  10  -1.277   0.798   6.238
   57    HD1  PHE  10           HD1      PHE  10  -1.442   2.819   4.870
   58    HD2  PHE  10           HD2      PHE  10  -4.262  -0.327   4.472
   59    HE1  PHE  10           HE1      PHE  10  -2.207   3.781   2.680
   60    HE2  PHE  10           HE2      PHE  10  -5.027   0.635   2.284
   61    HZ   PHE  10           HZ       PHE  10  -3.991   2.678   1.414
   62    H    VAL  11           H        VAL  11  -4.059  -2.720   5.150
   63    HA   VAL  11           HA       VAL  11  -6.436  -1.908   6.669
   64    HB   VAL  11           HB       VAL  11  -6.062  -2.289   3.721
   65   1HG1  VAL  11          1HG1      VAL  11  -7.779  -3.937   4.364
   66   2HG1  VAL  11          2HG1      VAL  11  -8.703  -2.652   5.179
   67   3HG1  VAL  11          3HG1      VAL  11  -8.472  -2.599   3.416
   68   1HG2  VAL  11          1HG2      VAL  11  -7.062  -0.213   3.517
   69   2HG2  VAL  11          2HG2      VAL  11  -7.959  -0.372   5.047
   70   3HG2  VAL  11          3HG2      VAL  11  -6.211  -0.040   5.070
   71    H    GLY  12           H        GLY  12  -8.133  -3.725   6.654
   72   1HA   GLY  12          1HA       GLY  12  -6.872  -6.113   7.564
   73   2HA   GLY  12          2HA       GLY  12  -8.590  -5.802   7.412
   74    H    ILE  13           H        ILE  13  -9.134  -5.398   4.797
   75    HA   ILE  13           HA       ILE  13  -8.946  -7.958   3.703
   76    HB   ILE  13           HB       ILE  13  -9.981  -6.972   1.744
   77   1HG1  ILE  13          1HG1      ILE  13 -10.105  -4.225   2.805
   78   2HG1  ILE  13          1HG1      ILE  13  -8.502  -4.721   2.300
   79   1HG2  ILE  13          1HG2      ILE  13 -11.381  -5.487   3.890
   80   2HG2  ILE  13          2HG2      ILE  13 -11.983  -6.713   2.748
   81   3HG2  ILE  13          3HG2      ILE  13 -11.080  -7.214   4.198
   82   1HD1  ILE  13          1HD1      ILE  13  -9.715  -5.633   0.146
   83   2HD1  ILE  13          2HD1      ILE  13 -11.038  -4.554   0.653
   84   3HD1  ILE  13          3HD1      ILE  13  -9.426  -3.884   0.301
   85    H    GLY  14           H        GLY  14  -8.326  -6.682   0.900
   86   1HA   GLY  14          1HA       GLY  14  -5.381  -6.763   1.172
   87   2HA   GLY  14          2HA       GLY  14  -6.241  -7.658  -0.064
   88    H    THR  15           H        THR  15  -7.391  -4.464   1.008
   89    HA   THR  15           HA       THR  15  -7.519  -3.424  -1.558
   90    HB   THR  15           HB       THR  15  -7.972  -2.608   1.214
   91    HG1  THR  15           HG1      THR  15  -9.581  -1.376  -0.060
   92   1HG2  THR  15          1HG2      THR  15  -6.653  -0.710   1.241
   93   2HG2  THR  15          2HG2      THR  15  -6.357  -0.786  -0.513
   94   3HG2  THR  15          3HG2      THR  15  -7.866  -0.073   0.105
   95    HA   PRO  16           HA       PRO  16  -3.343  -1.412  -0.788
   96   1HB   PRO  16          1HB       PRO  16  -1.855  -2.075   1.406
   97   2HB   PRO  16          1HB       PRO  16  -2.904  -0.672   1.348
   98   1HG   PRO  16          1HG       PRO  16  -3.329  -3.248   2.734
   99   2HG   PRO  16          1HG       PRO  16  -4.131  -1.713   3.000
  100   1HD   PRO  16          1HD       PRO  16  -5.194  -3.987   1.612
  101   2HD   PRO  16          1HD       PRO  16  -5.948  -2.413   1.777
  102    H    ILE  17           H        ILE  17  -2.495  -2.304  -2.579
  103    HA   ILE  17           HA       ILE  17  -0.928  -4.715  -2.024
  104    HB   ILE  17           HB       ILE  17  -2.575  -4.356  -4.521
  105   1HG1  ILE  17          1HG1      ILE  17  -3.307  -5.997  -2.078
  106   2HG1  ILE  17          1HG1      ILE  17  -4.042  -4.466  -2.507
  107   1HG2  ILE  17          1HG2      ILE  17  -2.054  -7.064  -3.944
  108   2HG2  ILE  17          2HG2      ILE  17  -1.364  -6.066  -5.246
  109   3HG2  ILE  17          3HG2      ILE  17  -0.524  -6.194  -3.681
  110   1HD1  ILE  17          1HD1      ILE  17  -4.323  -7.149  -3.822
  111   2HD1  ILE  17          2HD1      ILE  17  -5.545  -5.882  -3.552
  112   3HD1  ILE  17          3HD1      ILE  17  -4.370  -5.717  -4.879
  113    H    SER  18           H        SER  18  -0.659  -1.592  -2.485
  114    HA   SER  18           HA       SER  18   1.583  -1.946  -4.291
  115   1HB   SER  18          1HB       SER  18  -0.322   0.431  -4.432
  116   2HB   SER  18          1HB       SER  18   1.072   0.154  -5.458
  117    HG   SER  18           HG       SER  18  -0.017  -1.303  -6.638
  118    H    PHE  19           H        PHE  19   2.465   0.776  -4.254
  119    HA   PHE  19           HA       PHE  19   2.832   1.227  -1.376
  120   1HB   PHE  19          1HB       PHE  19   4.816   1.601  -3.701
  121   2HB   PHE  19          1HB       PHE  19   5.188   1.854  -2.006
  122    HD1  PHE  19           HD1      PHE  19   5.618  -0.009  -0.537
  123    HD2  PHE  19           HD2      PHE  19   4.536  -0.671  -4.587
  124    HE1  PHE  19           HE1      PHE  19   6.343  -2.405  -0.340
  125    HE2  PHE  19           HE2      PHE  19   5.262  -3.066  -4.389
  126    HZ   PHE  19           HZ       PHE  19   6.157  -3.904  -2.268
  127    H    TYR  20           H        TYR  20   3.089   3.440  -0.711
  128    HA   TYR  20           HA       TYR  20   2.413   5.389  -2.807
  129   1HB   TYR  20          1HB       TYR  20   0.697   6.205  -1.367
  130   2HB   TYR  20          1HB       TYR  20   0.645   4.499  -0.967
  131    HD1  TYR  20           HD1      TYR  20   2.143   7.742   0.128
  132    HD2  TYR  20           HD2      TYR  20   0.991   3.776   1.248
  133    HE1  TYR  20           HE1      TYR  20   2.593   8.293   2.569
  134    HE2  TYR  20           HE2      TYR  20   1.445   4.340   3.685
  135    HH   TYR  20           HH       TYR  20   1.739   6.035   5.113
  136    H    GLY  21           H        GLY  21   2.979   7.676  -2.171
  137   1HA   GLY  21          1HA       GLY  21   5.640   7.692  -1.026
  138   2HA   GLY  21          2HA       GLY  21   4.800   9.013  -1.814
  Start of MODEL   10
    1    H    GLY   1           H        GLY   1   0.621   2.355  -2.242
    2   1HA   GLY   1          1HA       GLY   1  -1.828   3.881  -2.860
    3   2HA   GLY   1          2HA       GLY   1  -0.337   4.708  -2.457
    4    H    GLY   2           H        GLY   2  -0.005   1.627  -4.104
    5   1HA   GLY   2          1HA       GLY   2   0.525   1.065  -6.222
    6   2HA   GLY   2          2HA       GLY   2  -0.189   2.566  -6.778
    7    H    ALA   3           H        ALA   3   2.614   0.886  -6.897
    8    HA   ALA   3           HA       ALA   3   4.737   1.374  -7.278
    9   1HB   ALA   3          1HB       ALA   3   3.536   4.096  -7.922
   10   2HB   ALA   3          2HB       ALA   3   5.211   3.624  -8.297
   11   3HB   ALA   3          3HB       ALA   3   3.852   2.763  -9.059
   12    H    GLY   4           H        GLY   4   4.014   4.705  -6.138
   13   1HA   GLY   4          1HA       GLY   4   5.217   5.874  -4.572
   14   2HA   GLY   4          2HA       GLY   4   4.332   4.771  -3.537
   15    H    HIS   5           H        HIS   5   5.949   4.629  -1.915
   16    HA   HIS   5           HA       HIS   5   8.211   2.984  -2.726
   17   1HB   HIS   5          1HB       HIS   5   8.604   5.282  -0.816
   18   2HB   HIS   5          1HB       HIS   5   9.817   4.309  -1.622
   19    HD1  HIS   5           HD1      HIS   5   8.565   7.583  -1.759
   20    HD2  HIS   5           HD2      HIS   5   9.337   4.699  -4.706
   21    HE1  HIS   5           HE1      HIS   5   8.804   8.855  -3.958
   22    H    VAL   6           H        VAL   6   6.343   4.484  -0.005
   23    HA   VAL   6           HA       VAL   6   7.071   2.274   1.711
   24    HB   VAL   6           HB       VAL   6   5.423   4.779   2.071
   25   1HG1  VAL   6          1HG1      VAL   6   4.722   2.663   3.438
   26   2HG1  VAL   6          2HG1      VAL   6   6.212   2.987   4.357
   27   3HG1  VAL   6          3HG1      VAL   6   4.933   4.221   4.271
   28   1HG2  VAL   6          1HG2      VAL   6   7.654   5.436   2.044
   29   2HG2  VAL   6          2HG2      VAL   6   7.359   5.161   3.778
   30   3HG2  VAL   6          3HG2      VAL   6   8.215   3.933   2.816
   31    HA   PRO   7           HA       PRO   7   3.511  -0.011   0.804
   32   1HB   PRO   7          1HB       PRO   7   3.453  -1.695   2.955
   33   2HB   PRO   7          1HB       PRO   7   4.485  -1.954   1.563
   34   1HG   PRO   7          1HG       PRO   7   5.214  -0.981   4.259
   35   2HG   PRO   7          1HG       PRO   7   6.253  -1.642   3.011
   36   1HD   PRO   7          1HD       PRO   7   5.967   1.123   3.718
   37   2HD   PRO   7          1HD       PRO   7   6.917   0.472   2.397
   38    H    GLU   8           H        GLU   8   1.326   0.123   0.924
   39    HA   GLU   8           HA       GLU   8   0.474   1.724   3.195
   40   1HB   GLU   8          1HB       GLU   8  -1.678   1.802   1.566
   41   2HB   GLU   8          1HB       GLU   8  -0.331   2.911   1.401
   42   1HG   GLU   8          1HG       GLU   8   0.721   1.338  -0.268
   43   2HG   GLU   8          1HG       GLU   8  -0.680   0.294  -0.138
   44    H    TYR   9           H        TYR   9   1.028  -1.146   3.447
   45    HA   TYR   9           HA       TYR   9  -1.513  -2.486   3.378
   46   1HB   TYR   9          1HB       TYR   9   1.323  -3.012   4.448
   47   2HB   TYR   9          1HB       TYR   9   0.046  -4.197   4.644
   48    HD1  TYR   9           HD1      TYR   9   1.778  -2.210   1.980
   49    HD2  TYR   9           HD2      TYR   9  -0.285  -5.818   2.995
   50    HE1  TYR   9           HE1      TYR   9   2.298  -3.164  -0.319
   51    HE2  TYR   9           HE2      TYR   9   0.242  -6.759   0.693
   52    HH   TYR   9           HH       TYR   9   1.474  -4.787  -1.820
   53    H    PHE  10           H        PHE  10  -2.862  -1.181   4.762
   54    HA   PHE  10           HA       PHE  10  -2.094  -1.373   7.589
   55   1HB   PHE  10          1HB       PHE  10  -4.118   0.529   7.384
   56   2HB   PHE  10          1HB       PHE  10  -2.411   0.925   7.365
   57    HD1  PHE  10           HD1      PHE  10  -5.166  -0.053   5.049
   58    HD2  PHE  10           HD2      PHE  10  -1.547   2.101   5.567
   59    HE1  PHE  10           HE1      PHE  10  -5.417   0.922   2.749
   60    HE2  PHE  10           HE2      PHE  10  -1.798   3.076   3.267
   61    HZ   PHE  10           HZ       PHE  10  -3.730   2.473   1.886
   62    H    VAL  11           H        VAL  11  -4.605  -1.875   5.102
   63    HA   VAL  11           HA       VAL  11  -6.567  -2.653   7.058
   64    HB   VAL  11           HB       VAL  11  -6.537  -2.823   4.038
   65   1HG1  VAL  11          1HG1      VAL  11  -8.571  -3.523   6.110
   66   2HG1  VAL  11          2HG1      VAL  11  -9.142  -2.717   4.629
   67   3HG1  VAL  11          3HG1      VAL  11  -8.253  -4.255   4.520
   68   1HG2  VAL  11          1HG2      VAL  11  -6.865  -0.587   5.856
   69   2HG2  VAL  11          2HG2      VAL  11  -6.775  -0.603   4.078
   70   3HG2  VAL  11          3HG2      VAL  11  -8.339  -0.844   4.893
   71    H    GLY  12           H        GLY  12  -7.584  -4.844   7.017
   72   1HA   GLY  12          1HA       GLY  12  -5.483  -6.877   6.765
   73   2HA   GLY  12          2HA       GLY  12  -6.953  -6.986   7.713
   74    H    ILE  13           H        ILE  13  -6.529  -5.951   4.266
   75    HA   ILE  13           HA       ILE  13  -7.967  -8.370   3.464
   76    HB   ILE  13           HB       ILE  13  -9.490  -7.171   2.114
   77   1HG1  ILE  13          1HG1      ILE  13  -7.753  -4.791   2.708
   78   2HG1  ILE  13          1HG1      ILE  13  -8.309  -5.402   1.163
   79   1HG2  ILE  13          1HG2      ILE  13 -10.736  -5.838   3.781
   80   2HG2  ILE  13          2HG2      ILE  13 -10.170  -7.398   4.424
   81   3HG2  ILE  13          3HG2      ILE  13  -9.320  -5.895   4.857
   82   1HD1  ILE  13          1HD1      ILE  13 -10.710  -4.834   2.000
   83   2HD1  ILE  13          2HD1      ILE  13  -9.892  -3.877   3.258
   84   3HD1  ILE  13          3HD1      ILE  13  -9.652  -3.479   1.539
   85    H    GLY  14           H        GLY  14  -8.100  -7.249   0.671
   86   1HA   GLY  14          1HA       GLY  14  -5.217  -7.481   0.038
   87   2HA   GLY  14          2HA       GLY  14  -6.497  -8.221  -0.903
   88    H    THR  15           H        THR  15  -6.567  -4.943   0.601
   89    HA   THR  15           HA       THR  15  -7.108  -3.835  -2.039
   90    HB   THR  15           HB       THR  15  -7.681  -3.188   0.818
   91    HG1  THR  15           HG1      THR  15  -9.589  -2.426  -0.398
   92   1HG2  THR  15          1HG2      THR  15  -6.741  -1.067   0.652
   93   2HG2  THR  15          2HG2      THR  15  -6.671  -1.133  -1.125
   94   3HG2  THR  15          3HG2      THR  15  -8.205  -0.751  -0.309
   95    HA   PRO  16           HA       PRO  16  -3.290  -1.414  -0.820
   96   1HB   PRO  16          1HB       PRO  16  -2.052  -1.802   1.584
   97   2HB   PRO  16          1HB       PRO  16  -3.244  -0.548   1.312
   98   1HG   PRO  16          1HG       PRO  16  -3.543  -3.106   2.764
   99   2HG   PRO  16          1HG       PRO  16  -4.555  -1.677   2.838
  100   1HD   PRO  16          1HD       PRO  16  -5.130  -4.116   1.443
  101   2HD   PRO  16          1HD       PRO  16  -6.085  -2.647   1.423
  102    H    ILE  17           H        ILE  17  -2.495  -2.615  -2.558
  103    HA   ILE  17           HA       ILE  17  -0.531  -4.590  -1.626
  104    HB   ILE  17           HB       ILE  17  -1.983  -4.780  -4.251
  105   1HG1  ILE  17          1HG1      ILE  17  -2.813  -6.216  -1.718
  106   2HG1  ILE  17          1HG1      ILE  17  -3.595  -4.757  -2.292
  107   1HG2  ILE  17          1HG2      ILE  17   0.251  -6.032  -3.448
  108   2HG2  ILE  17          2HG2      ILE  17  -0.963  -7.145  -2.772
  109   3HG2  ILE  17          3HG2      ILE  17  -0.962  -6.782  -4.514
  110   1HD1  ILE  17          1HD1      ILE  17  -4.609  -5.823  -4.070
  111   2HD1  ILE  17          2HD1      ILE  17  -3.238  -6.928  -4.322
  112   3HD1  ILE  17          3HD1      ILE  17  -4.406  -7.243  -3.017
  113    H    SER  18           H        SER  18   0.051  -1.843  -1.795
  114    HA   SER  18           HA       SER  18   2.139  -1.975  -3.696
  115   1HB   SER  18          1HB       SER  18  -0.277  -0.251  -4.226
  116   2HB   SER  18          1HB       SER  18   1.300   0.386  -4.650
  117    HG   SER  18           HG       SER  18   1.384  -0.928  -6.339
  118    H    PHE  19           H        PHE  19   2.962   0.685  -3.773
  119    HA   PHE  19           HA       PHE  19   2.975   1.456  -0.940
  120   1HB   PHE  19          1HB       PHE  19   5.264   1.829  -2.938
  121   2HB   PHE  19          1HB       PHE  19   5.366   1.868  -1.189
  122    HD1  PHE  19           HD1      PHE  19   5.791  -0.101   0.048
  123    HD2  PHE  19           HD2      PHE  19   4.865  -0.382  -4.083
  124    HE1  PHE  19           HE1      PHE  19   6.458  -2.521   0.063
  125    HE2  PHE  19           HE2      PHE  19   5.532  -2.801  -4.069
  126    HZ   PHE  19           HZ       PHE  19   6.320  -3.842  -1.997
  127    H    TYR  20           H        TYR  20   3.301   3.759  -0.523
  128    HA   TYR  20           HA       TYR  20   2.572   5.397  -2.858
  129   1HB   TYR  20          1HB       TYR  20   1.148   4.854  -0.526
  130   2HB   TYR  20          1HB       TYR  20   2.070   6.247  -0.001
  131    HD1  TYR  20           HD1      TYR  20   1.913   7.130  -3.206
  132    HD2  TYR  20           HD2      TYR  20  -0.831   6.395  -0.006
  133    HE1  TYR  20           HE1      TYR  20   0.210   8.665  -4.303
  134    HE2  TYR  20           HE2      TYR  20  -2.524   7.935  -1.113
  135    HH   TYR  20           HH       TYR  20  -2.698   9.612  -2.642
  136    H    GLY  21           H        GLY  21   2.906   7.923  -1.768
  137   1HA   GLY  21          1HA       GLY  21   5.816   7.960  -1.250
  138   2HA   GLY  21          2HA       GLY  21   4.920   9.187  -2.124