*HEADER    METAL BINDING PROTEIN                   18-APR-05   1ZE9              
*TITLE     ZINC-BINDING DOMAIN OF ALZHEIMER'S DISEASE AMYLOID BETA-              
*TITLE    2 PEPTIDE COMPLEXED WITH A ZINC (II) CATION                            
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 16-MER FROM ALZHEIMER'S DISEASE AMYLOID PROTEIN;           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: ALZHEIMER'S DISEASE AMYLOID A4 PROTEIN, AMYLOID             
*COMPND   5 BETA A4 PROTEIN;                                                     
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN HUMANS.             
*KEYWDS    PEPTIDE-ZINC COMPLEX                                                  
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    S.ZIRAH, S.A.KOZIN, A.K.MAZUR, A.BLOND, M.CHEMINANT,                  
*AUTHOR   2 I.SEGALAS-MILAZZO, P.DEBEY, S.REBUFFAT                               
*REVDAT   1   03-MAY-05 1ZE9    0                                                

CONSTRAINTES ON ANGLES
assign (resid   1 and name C   )
       (resid   2 and name N   )
       (resid   2 and name CA  )
       (resid   2 and name C   )  1.0    -70.0  30.0  2
assign (resid   2 and name C   )
       (resid   3 and name N   )
       (resid   3 and name CA  )
       (resid   3 and name C   )  1.0    -70.0  30.0  2
assign (resid   4 and name C   )
       (resid   5 and name N   )
       (resid   5 and name CA  )
       (resid   5 and name C   )  1.0    -70.0  30.0  2
assign (resid  12 and name C   )
       (resid  13 and name N   )
       (resid  13 and name CA  )
       (resid  13 and name C   )  1.0   -120.0  50.0  2
assign (resid  13 and name C   )
       (resid  14 and name N   )
       (resid  14 and name CA  )
       (resid  14 and name C   )  1.0    -70.0  30.0  2
assign (resid  14 and name C   )
       (resid  15 and name N   )
       (resid  15 and name CA  )
       (resid  15 and name C   )  1.0    -70.0  30.0  2



CONSTRAINTES ON DISTANCES (unambigous)
assign (resid   1 and  name    HN)(resid   1 and  name   HB#) 3.4 0.7 0.7
assign (resid   1 and  name    HN)(resid   1 and  name   HB#) 3.6 0.7 0.7
assign (resid   1 and  name    HA)(resid   1 and  name   HB#) 3.2 0.6 0.6
assign (resid   1 and  name    HA)(resid   1 and  name   HB#) 3.9 0.8 0.8

assign (resid   1 and  name   HB1)(resid   4 and  name    HN) 4.9 1.0 1.0
assign (resid   1 and  name   HB2)(resid   4 and  name    HN) 4.9 1.0 1.0


assign (resid   2 and  name    HN)(resid   2 and  name    HA) 2.8 0.6 0.6
assign (resid   2 and  name    HN)(resid   2 and  name   HB#) 3.6 0.7 0.7
assign (resid   2 and  name    HN)(resid   2 and  name   HB#) 3.6 0.7 0.7
assign (resid   2 and  name    HA)(resid   2 and  name   HB#) 3.2 0.6 0.6
assign (resid   2 and  name    HA)(resid   2 and  name   HB#) 3.2 0.6 0.6

assign (resid   2 and  name    HA)(resid   3 and  name    HN) 2.9 0.6 0.6
assign (resid   2 and  name   HB#)(resid   3 and  name    HN) 4.2 0.8 0.8
assign (resid   2 and  name   HB#)(resid   3 and  name    HN) 4.2 0.8 0.8


assign (resid   3 and  name    HN)(resid   3 and  name   HB#) 3.1 0.6 0.6
assign (resid   3 and  name    HN)(resid   3 and  name   HB#) 3.1 0.6 0.6
assign (resid   3 and  name    HN)(resid   3 and  name    HA) 3.2 0.6 0.6
assign (resid   3 and  name    HA)(resid   3 and  name   HG#) 3.6 0.7 0.7
assign (resid   3 and  name    HA)(resid   3 and  name   HG#) 3.7 0.7 0.7
assign (resid   3 and  name   HB#)(resid   3 and  name   HG#) 2.5 0.5 0.5
assign (resid   3 and  name   HB#)(resid   3 and  name   HG#) 2.5 0.5 0.5
assign (resid   3 and  name    HA)(resid   3 and  name   HB#) 3.1 0.6 0.6
assign (resid   3 and  name    HA)(resid   3 and  name   HB#) 3.1 0.6 0.6
assign (resid   3 and  name    HN)(resid   3 and  name   HG#) 3.9 0.8 0.8

assign (resid   3 and  name    HN)(resid   4 and  name    HN) 3.3 0.7 0.7
assign (resid   3 and  name    HA)(resid   4 and  name    HN) 2.7 0.5 0.5
assign (resid   3 and  name   HB#)(resid   4 and  name    HN) 3.7 0.7 0.7
assign (resid   3 and  name   HB#)(resid   4 and  name    HN) 3.7 0.7 0.7
assign (resid   3 and  name   HB#)(resid   4 and  name   HE#) 4.7 0.9 0.9
assign (resid   3 and  name   HB#)(resid   4 and  name   HE#) 4.7 0.9 0.9
assign (resid   3 and  name   HG#)(resid   4 and  name   HE#) 4.8 1.0 1.0
assign (resid   3 and  name   HG#)(resid   4 and  name    HN) 4.4 0.9 0.9
assign (resid   3 and  name   HG#)(resid   4 and  name    HN) 4.6 0.9 0.9
assign (resid   3 and  name   HG#)(resid   4 and  name   HD#) 4.3 0.9 0.9
assign (resid   3 and  name   HG#)(resid   4 and  name   HD#) 4.5 0.9 0.9


assign (resid   4 and  name    HN)(resid   4 and  name   HD#) 4.0 0.8 0.8
assign (resid   4 and  name    HN)(resid   4 and  name   HD#) 4.0 0.8 0.8
assign (resid   4 and  name   HB1)(resid   4 and  name   HB2) 2.1 0.5 0.5
assign (resid   4 and  name    HN)(resid   4 and  name   HB#) 2.9 0.6 0.6
assign (resid   4 and  name    HN)(resid   4 and  name   HB#) 3.1 0.6 0.6
assign (resid   4 and  name   HB#)(resid   4 and  name   HE#) 4.5 0.9 0.9
assign (resid   4 and  name   HB#)(resid   4 and  name   HE#) 4.5 0.9 0.9
assign (resid   4 and  name   HB#)(resid   4 and  name   HE#) 4.6 0.9 0.9
assign (resid   4 and  name   HB#)(resid   4 and  name   HE#) 4.6 0.9 0.9
assign (resid   4 and  name   HD#)(resid   4 and  name   HE#) 2.5 0.5 0.5
assign (resid   4 and  name   HD#)(resid   4 and  name   HE#) 2.5 0.5 0.5
assign (resid   4 and  name    HA)(resid   4 and  name   HE#) 4.7 0.9 0.9
assign (resid   4 and  name    HA)(resid   4 and  name   HE#) 4.7 0.9 0.9
assign (resid   4 and  name    HN)(resid   4 and  name   HE*) 5.5 1.1 1.1
assign (resid   4 and  name    HN)(resid   4 and  name   HE*) 5.5 1.1 1.1
assign (resid   4 and  name    HA)(resid   4 and  name   HB#) 3.0 0.6 0.6
assign (resid   4 and  name   HB#)(resid   4 and  name   HD#) 3.0 0.6 0.6
assign (resid   4 and  name   HB#)(resid   4 and  name   HD#) 3.0 0.6 0.6
assign (resid   4 and  name   HB#)(resid   4 and  name   HD#) 3.1 0.6 0.6
assign (resid   4 and  name   HB#)(resid   4 and  name   HD#) 3.1 0.6 0.6

assign (resid   4 and  name    HA)(resid   5 and  name   HB#) 4.6 0.9 0.9
assign (resid   4 and  name    HA)(resid   5 and  name   HB#) 4.6 0.9 0.9
assign (resid   4 and  name   HD#)(resid   5 and  name    HN) 4.3 0.7 0.7
assign (resid   4 and  name   HB#)(resid   5 and  name    HN) 3.9 0.8 0.8

assign (resid   4 and  name   HD#)(resid   6 and  name    HA) 4.8 1.0 1.0
assign (resid   4 and  name   HE#)(resid   7 and  name    HA) 4.9 1.0 1.0


assign (resid   5 and  name    HN)(resid   5 and  name   HG#) 3.4 0.7 0.7
assign (resid   5 and  name   HG1)(resid   5 and  name    HE) 4.0 0.8 0.8
assign (resid   5 and  name   HG2)(resid   5 and  name    HE) 4.0 0.8 0.8
assign (resid   5 and  name    HN)(resid   5 and  name   HB#) 3.0 0.6 0.6
assign (resid   5 and  name    HN)(resid   5 and  name   HB#) 3.0 0.6 0.6
assign (resid   5 and  name    HN)(resid   5 and  name    HA) 3.2 0.6 0.6
assign (resid   5 and  name   HB#)(resid   5 and  name    HE) 3.7 0.7 0.7
assign (resid   5 and  name   HB#)(resid   5 and  name   HD#) 3.5 0.7 0.7
assign (resid   5 and  name   HB#)(resid   5 and  name   HD#) 3.5 0.7 0.7
assign (resid   5 and  name   HB#)(resid   5 and  name   HD#) 3.5 0.7 0.7
assign (resid   5 and  name   HB#)(resid   5 and  name   HD#) 3.5 0.7 0.7
assign (resid   5 and  name   HG1)(resid   5 and  name   HD#) 3.4 0.7 0.7
assign (resid   5 and  name   HG1)(resid   5 and  name   HD#) 3.4 0.7 0.7
assign (resid   5 and  name   HG2)(resid   5 and  name   HD#) 3.4 0.7 0.7
assign (resid   5 and  name   HG2)(resid   5 and  name   HD#) 3.4 0.7 0.7
assign (resid   5 and  name    HA)(resid   5 and  name   HG#) 3.3 0.7 0.7
assign (resid   5 and  name   HB#)(resid   5 and  name   HG#) 2.7 0.5 0.5
assign (resid   5 and  name   HB#)(resid   5 and  name   HG#) 2.7 0.5 0.5
assign (resid   5 and  name   HB#)(resid   5 and  name   HG#) 2.8 0.5 0.6
assign (resid   5 and  name   HB#)(resid   5 and  name   HG#) 2.8 0.5 0.6

assign (resid   5 and  name    HN)(resid   6 and  name    HN) 3.6 0.7 0.7
assign (resid   5 and  name   HB#)(resid   6 and  name    HN) 3.8 0.8 0.8
assign (resid   5 and  name   HB#)(resid   6 and  name    HN) 3.8 0.8 0.8
assign (resid   5 and  name    HA)(resid   6 and  name    HN) 2.7 0.5 0.5
assign (resid   5 and  name   HG#)(resid   6 and  name    HN) 4.4 0.9 0.9

assign (resid   5 and  name   HB#)(resid   7 and  name    HN) 5.0 1.0 1.0
assign (resid   5 and  name   HB#)(resid   7 and  name    HN) 5.0 1.0 1.0


assign (resid   6 and  name    HN)(resid   6 and  name   HB#) 3.1 0.6 0.6
assign (resid   6 and  name    HA)(resid   6 and  name   HB#) 3.1 0.6 0.6
assign (resid   6 and  name    HN)(resid   6 and  name    HA) 3.2 0.6 0.6
assign (resid   6 and  name    HA)(resid   6 and  name   HB#) 2.9 0.6 0.6
assign (resid   6 and  name    HN)(resid   6 and  name   HB#) 3.4 0.7 0.7
assign (resid   6 and  name   HD2)(resid   6 and  name   HE1) 4.3 0.9 0.9
assign (resid   6 and  name   HB1)(resid   6 and  name   HB2) 2.1 0.5 0.5

assign (resid   6 and  name   HD2)(resid   7 and  name    HN) 4.9 1.0 1.0
assign (resid   6 and  name   HB#)(resid   7 and  name    HN) 3.7 0.7 0.7
assign (resid   6 and  name   HB#)(resid   7 and  name    HN) 3.8 0.8 0.8
assign (resid   6 and  name    HA)(resid   7 and  name    HN) 2.8 0.6 0.6
assign (resid   6 and  name    HN)(resid   7 and  name    HN) 3.5 0.7 0.7

assign (resid   6 and  name    HA)(resid   8 and  name    HN) 4.4 0.9 0.9


assign (resid   7 and  name    HN)(resid   7 and  name    HA) 3.1 0.6 0.6
assign (resid   7 and  name    HN)(resid   7 and  name   HB#) 3.2 0.6 0.6
assign (resid   7 and  name    HN)(resid   7 and  name   HB#) 3.4 0.7 0.7
assign (resid   7 and  name    HA)(resid   7 and  name   HB#) 2.9 0.6 0.6
assign (resid   7 and  name    HA)(resid   7 and  name   HB#) 3.1 0.6 0.6

assign (resid   7 and  name    HN)(resid   8 and  name    HN) 3.5 0.7 0.7
assign (resid   7 and  name    HA)(resid   8 and  name    HN) 2.8 0.6 0.6

assign (resid   7 and  name    HA)(resid   9 and  name    HN) 4.7 0.9 0.9

assign (resid   7 and  name    HA)(resid  10 and  name   HD#) 5.0 1.0 1.0
assign (resid   7 and  name   HB#)(resid  10 and  name   HD#) 4.6 0.9 0.9
assign (resid   7 and  name   HB#)(resid  10 and  name   HD#) 4.9 1.0 1.0


assign (resid   8 and  name    HN)(resid   8 and  name    HA) 3.7 0.7 0.7
assign (resid   8 and  name    HN)(resid   8 and  name   HB#) 4.1 0.8 0.8
assign (resid   8 and  name    HN)(resid   8 and  name   HB#) 4.1 0.8 0.8
assign (resid   8 and  name    HA)(resid   8 and  name   HB#) 3.1 0.6 0.6
assign (resid   8 and  name    HA)(resid   8 and  name   HB#) 3.1 0.6 0.6

assign (resid   8 and  name    HA)(resid   9 and  name    HN) 2.9 0.6 0.6

assign (resid   8 and  name    HA)(resid  10 and  name    HN) 4.3 0.9 0.9


assign (resid   9 and  name    HN)(resid  10 and  name    HN) 3.2 0.6 0.6
assign (resid   9 and  name   HA#)(resid  10 and  name    HN) 3.0 0.6 0.6
assign (resid   9 and  name   HA#)(resid  10 and  name    HN) 3.0 0.6 0.6


assign (resid  10 and  name    HN)(resid  10 and  name    HA) 3.1 0.6 0.6
assign (resid  10 and  name    HN)(resid  10 and  name   HB#) 2.9 0.6 0.6
assign (resid  10 and  name    HN)(resid  10 and  name   HB#) 3.1 0.6 0.6
assign (resid  10 and  name    HN)(resid  10 and  name   HD#) 3.8 0.8 0.8
assign (resid  10 and  name    HN)(resid  10 and  name   HD#) 3.8 0.8 0.8
assign (resid  10 and  name    HN)(resid  10 and  name   HE#) 5.5 1.1 1.1
assign (resid  10 and  name    HA)(resid  10 and  name   HB#) 2.9 0.6 0.6
assign (resid  10 and  name    HA)(resid  10 and  name   HD#) 3.4 0.7 0.7
assign (resid  10 and  name    HA)(resid  10 and  name   HD#) 3.4 0.7 0.7
assign (resid  10 and  name   HB1)(resid  10 and  name   HD#) 3.1 0.6 0.6
assign (resid  10 and  name   HB1)(resid  10 and  name   HD#) 3.1 0.6 0.6
assign (resid  10 and  name   HB2)(resid  10 and  name   HD#) 3.1 0.6 0.6
assign (resid  10 and  name   HB2)(resid  10 and  name   HD#) 3.1 0.6 0.6
assign (resid  10 and  name   HD#)(resid  10 and  name   HE#) 2.5 0.5 0.5
assign (resid  10 and  name   HD#)(resid  10 and  name   HE#) 2.5 0.5 0.5
assign (resid  10 and  name   HB#)(resid  10 and  name   HE#) 4.4 0.9 0.9
assign (resid  10 and  name   HB#)(resid  10 and  name   HE#) 4.4 0.9 0.9
assign (resid  10 and  name   HB#)(resid  10 and  name   HE#) 4.5 0.9 0.9
assign (resid  10 and  name   HB#)(resid  10 and  name   HE#) 4.5 0.9 0.9
assign (resid  10 and  name    HA)(resid  10 and  name   HE#) 4.6 0.9 0.9
assign (resid  10 and  name    HA)(resid  10 and  name   HE#) 4.6 0.9 0.9
assign (resid  10 and  name   HB1)(resid  10 and  name   HB2) 2.2 0.5 0.5

assign (resid  10 and  name    HN)(resid  11 and  name    HN) 3.3 0.7 0.7
assign (resid  10 and  name    HA)(resid  11 and  name   HG#) 4.8 1.0 1.0
assign (resid  10 and  name    HA)(resid  11 and  name   HG#) 4.8 1.0 1.0
assign (resid  10 and  name   HD#)(resid  11 and  name    HN) 3.8 0.8 0.8
assign (resid  10 and  name   HB#)(resid  11 and  name    HN) 3.4 0.7 0.7
assign (resid  10 and  name   HB#)(resid  11 and  name    HN) 3.6 0.7 0.7
assign (resid  10 and  name    HA)(resid  11 and  name   HB#) 4.7 0.9 0.9
assign (resid  10 and  name   HD#)(resid  11 and  name    HA) 4.2 0.8 0.8
assign (resid  10 and  name   HD#)(resid  11 and  name   HB#) 4.3 0.9 0.9
assign (resid  10 and  name   HE#)(resid  11 and  name   HB#) 4.6 0.9 0.9
assign (resid  10 and  name   HD#)(resid  11 and  name   HG#) 4.8 1.0 1.0
assign (resid  10 and  name   HD#)(resid  11 and  name   HG#) 4.8 1.0 1.0
assign (resid  10 and  name   HE#)(resid  11 and  name   HG#) 5.5 1.1 1.1

assign (resid  10 and  name   HD#)(resid  12 and  name    HA) 3.7 0.7 0.7
assign (resid  10 and  name   HE#)(resid  12 and  name    HA) 4.0 0.8 0.8
assign (resid  10 and  name   HD#)(resid  12 and  name  HG2#) 5.6 1.1 1.1
assign (resid  10 and  name   HE#)(resid  12 and  name  HG2#) 5.5 1.1 1.1
assign (resid  10 and  name   HE#)(resid  12 and  name  HG1#) 5.8 1.1 1.1
assign (resid  10 and  name   HD#)(resid  12 and  name    HN) 4.5 0.9 0.9
assign (resid  10 and  name   HE#)(resid  12 and  name    HN) 4.8 1.0 1.0

assign (resid  10 and  name   HB#)(resid  14 and  name   HB#) 4.4 0.9 0.9
assign (resid  10 and  name   HD#)(resid  14 and  name   HB#) 4.1 0.8 0.8
assign (resid  10 and  name   HE#)(resid  14 and  name   HB#) 4.7 0.9 0.9


assign (resid  11 and  name    HN)(resid  11 and  name   HB#) 3.3 0.6 0.6
assign (resid  11 and  name    HN)(resid  11 and  name   HB#) 3.0 0.7 0.7

assign (resid  11 and  name    HN)(resid  12 and  name    HN) 3.5 0.7 0.7
assign (resid  11 and  name    HN)(resid  12 and  name  HG1#) 5.3 1.1 1.1
assign (resid  11 and  name    HA)(resid  12 and  name  HG2#) 4.9 1.0 1.0
assign (resid  11 and  name    HA)(resid  12 and  name    HN) 2.5 0.5 0.5
assign (resid  11 and  name   HG#)(resid  12 and  name    HN) 4.1 0.8 0.8
assign (resid  11 and  name   HG#)(resid  12 and  name    HN) 4.1 0.8 0.8
assign (resid  11 and  name   HB#)(resid  12 and  name    HN) 3.4 0.7 0.7

assign (resid  11 and  name   HA)(resid  13 and  name   HN) 4.8 1.0 1.0

assign (resid  11 and  name   HB#)(resid  14 and  name   HB#) 4.9 1.0 1.0
assign (resid  11 and  name   HB#)(resid  14 and  name   HB#) 4.9 1.0 1.0
assign (resid  11 and  name   HB#)(resid  14 and  name   HB#) 5.4 1.1 1.1
assign (resid  11 and  name   HB#)(resid  14 and  name   HB#) 5.4 1.1 1.1


assign (resid  12 and  name    HN)(resid  12 and  name    HA) 3.2 0.6 0.6
assign (resid  12 and  name    HN)(resid  12 and  name  HG1#) 4.1 0.8 0.8
assign (resid  12 and  name    HN)(resid  12 and  name  HG2#) 3.6 0.7 0.7
assign (resid  12 and  name    HA)(resid  12 and  name    HB) 3.0 0.6 0.6
assign (resid  12 and  name    HA)(resid  12 and  name  HG1#) 3.6 0.7 0.7
assign (resid  12 and  name    HA)(resid  12 and  name  HG2#) 3.7 0.7 0.7
assign (resid  12 and  name    HB)(resid  12 and  name  HG1#) 3.1 0.6 0.6
assign (resid  12 and  name    HB)(resid  12 and  name  HG2#) 3.1 0.6 0.6
assign (resid  12 and  name  HG1#)(resid  12 and  name  HG2#) 3.9 0.8 0.8

assign (resid  12 and  name    HN)(resid  13 and  name    HN) 3.7 0.7 0.7
assign (resid  12 and  name    HA)(resid  13 and  name    HN) 2.5 0.5 0.5
assign (resid  12 and  name    HB)(resid  13 and  name    HN) 3.5 0.7 0.7
assign (resid  12 and  name  HG1#)(resid  13 and  name    HN) 4.2 0.8 0.8
assign (resid  12 and  name  HG2#)(resid  13 and  name    HN) 4.7 0.9 0.9
assign (resid  12 and  name  HG1#)(resid  13 and  name   HE1) 5.3 1.1 1.1
assign (resid  12 and  name  HG1#)(resid  13 and  name    HA) 5.3 1.1 1.1
assign (resid  12 and  name  HG1#)(resid  13 and  name   HD2) 4.7 0.9 0.9
assign (resid  12 and  name  HG2#)(resid  13 and  name    HA) 6.0 1.2 1.2
assign (resid  12 and  name  HG2#)(resid  13 and  name   HD2) 5.5 1.1 1.1

assign (resid  12 and  name    HB)(resid  14 and  name    HN) 4.9 1.0 1.0


assign (resid  13 and  name    HN)(resid  13 and  name    HA) 3.2 0.6 0.6
assign (resid  13 and  name    HN)(resid  13 and  name   HB1) 3.0 0.6 0.6
assign (resid  13 and  name    HN)(resid  13 and  name   HB2) 3.4 0.7 0.7
assign (resid  13 and  name    HN)(resid  13 and  name   HD2) 4.2 0.8 0.8
assign (resid  13 and  name    HA)(resid  13 and  name   HB1) 3.1 0.6 0.6
assign (resid  13 and  name    HA)(resid  13 and  name   HB2) 2.8 0.6 0.6
assign (resid  13 and  name   HB1)(resid  13 and  name   HB2) 2.1 0.5 0.5
assign (resid  13 and  name   HB1)(resid  13 and  name   HD2) 3.3 0.7 0.7
assign (resid  13 and  name   HB2)(resid  13 and  name   HD2) 3.7 0.7 0.7

assign (resid  13 and  name    HN)(resid  14 and  name    HN) 3.6 0.7 0.7
assign (resid  13 and  name    HN)(resid  14 and  name   HB#) 5.5 1.1 1.1
assign (resid  13 and  name    HN)(resid  14 and  name   HB#) 5.5 1.1 1.1
assign (resid  13 and  name    HA)(resid  14 and  name    HN) 3.1 0.6 0.6
assign (resid  13 and  name    HA)(resid  14 and  name   HB#) 5.5 1.0 1.0
assign (resid  13 and  name    HA)(resid  14 and  name   HB#) 5.5 1.0 1.0
assign (resid  13 and  name   HB1)(resid  14 and  name    HN) 4.3 0.9 0.9
assign (resid  13 and  name   HB2)(resid  14 and  name    HN) 4.0 0.8 0.8

assign (resid  13 and  name    HA)(resid  15 and  name    HN) 4.4 0.9 0.9


assign (resid  14 and  name    HN)(resid  14 and  name    HA) 3.5 0.7 0.7
assign (resid  14 and  name    HN)(resid  14 and  name   HD2) 4.6 0.9 0.9
assign (resid  14 and  name    HN)(resid  14 and  name   HB#) 3.4 0.7 0.7
assign (resid  14 and  name    HN)(resid  14 and  name   HB#) 3.4 0.7 0.7
assign (resid  14 and  name    HA)(resid  14 and  name   HB#) 3.0 0.6 0.6
assign (resid  14 and  name    HA)(resid  14 and  name   HB#) 3.0 0.6 0.6
assign (resid  14 and  name   HB#)(resid  14 and  name   HD2) 3.4 0.7 0.7
assign (resid  14 and  name   HB#)(resid  14 and  name   HD2) 3.4 0.7 0.7

assign (resid  14 and  name    HA)(resid  15 and  name    HN) 2.9 0.6 0.6
assign (resid  14 and  name   HB#)(resid  15 and  name    HN) 4.1 0.8 0.8
assign (resid  14 and  name   HB#)(resid  15 and  name    HN) 4.1 0.8 0.8

assign (resid  14 and  name    HA)(resid  16 and  name    HN) 4.8 1.0 1.0


assign (resid  15 and  name    HN)(resid  15 and  name    HA) 3.5 0.7 0.7
assign (resid  15 and  name    HN)(resid  15 and  name   HB#) 3.4 0.7 0.7
assign (resid  15 and  name    HN)(resid  15 and  name   HB#) 3.8 0.8 0.8
assign (resid  15 and  name    HA)(resid  15 and  name   HB#) 3.1 0.6 0.6
assign (resid  15 and  name    HN)(resid  15 and  name   HG#) 3.8 0.8 0.8
assign (resid  15 and  name    HN)(resid  15 and  name   HG#) 4.1 0.8 0.8

assign (resid  15 and  name    HN)(resid  16 and  name    HN) 3.9 0.8 0.8
assign (resid  15 and  name   HG2)(resid  16 and  name    HN) 4.8 1.0 1.0
assign (resid  15 and  name   HG1)(resid  16 and  name    HN) 4.8 1.0 1.0
assign (resid  15 and  name   HB#)(resid  16 and  name    HN) 3.2 0.6 0.6
assign (resid  15 and  name   HB#)(resid  16 and  name    HN) 3.9 0.8 0.8


assign (resid  16 and  name    HN)(resid  16 and  name   HB#) 3.2 0.6 0.6
assign (resid  16 and  name    HN)(resid  16 and  name   HG#) 4.0 0.8 0.8
assign (resid  16 and  name    HN)(resid  16 and  name   HG#) 3.9 0.8 0.8
assign (resid  16 and  name    HA)(resid  16 and  name   HB#) 3.5 0.7 0.7
assign (resid  16 and  name    HA)(resid  16 and  name   HG1) 4.0 0.8 0.8
assign (resid  16 and  name    HA)(resid  16 and  name   HG2) 4.0 0.8 0.8
assign (resid  16 and  name   HB1)(resid  16 and  name   HB2) 2.3 0.5 0.5
assign (resid  16 and  name    HA)(resid  16 and  name   HE#) 4.9 1.0 1.0
assign (resid  16 and  name    HA)(resid  16 and  name   HE#) 4.9 1.0 1.0
assign (resid  16 and  name   HB#)(resid  16 and  name   HG#) 3.7 0.7 0.7
assign (resid  16 and  name   HB#)(resid  16 and  name   HG#) 3.7 0.7 0.7
assign (resid  16 and  name   HB#)(resid  16 and  name   HG#) 4.3 0.8 0.8
assign (resid  16 and  name   HB#)(resid  16 and  name   HG#) 4.3 0.8 0.8

CONSTRAINTES ON DISTANCES (ambigous)
!B01
assign (resid 12 and name HG1*)
       (resid 6 and name HB# or resid 13 and name HB1)
        4.9 1.0 1.0

!B02
assign (resid 6 and name HN)
       (resid 6 and name HD2 or resid 4 and name HD* or resid 5 and name HE) 
        4.2 0.8 0.8

!B03
assign (resid 13 and name HD2 or resid 14 and name HD2)
       (resid 13 and name HE1 or resid 14 and name HE1)
        4.3 0.9 0.9

!B04
assign (resid 5 and name HN or resid 4 and name HN)
       (resid 5 and name HG# or resid 2 and name HB*)
        3.6 0.7 0.7

!B05
assign (resid 12 and name HN)
       (resid 12 and name HB or resid 11 and name HB#)
        2.8 0.6 0.6

!B06
assign (resid 3 and name HN or resid 1 and name HN)
       (resid 3 and name HG# or resid 1 and name HY*)
        2.9 0.6 0.6

!B07
assign (resid 16 and name HN)
       (resid 16 and name HB# or resid 15 and name HB*)
        3.4 0.7 0.7

!B08
assign (resid 1 and name HY* or resid 3 and name HG#)
       (resid 2 and name HN) 
        4.6 0.9 0.9

!B09
assign (resid 5 and name HG#)
       (resid 5 and name HE or resid 6 and name HD2 or resid 4 and name HD*)
        4.4 0.9 0.9

!B11
assign (resid 5 and name HB*)
       (resid 5 and name HE or resid 6 and name HD2 or resid 4 and name HD*)
        4.3 0.9 0.9

!B12
assign (resid 13 and name HD2 or resid 14 and name HD2)
       (resid 12 and name HB or resid 11 and name HB#)
        4.1 0.8 0.8

!B13
assign (resid 8 and name HN or resid 2 and name HN)
       (resid 7 and name HB# or resid 1 and name HB#) 
        3.3 0.7 0.7

!B14
assign (resid 8 and name HN or resid 2 and name HB#)
       (resid 7 and name HB# or resid 1 and name HB#) 
        3.4 0.7 0.7

!B15
assign (resid 5 and name HN)
       (resid 5 and name HD* or resid 4 and name HB#)
        3.4 0.7 0.7

!B16
assign (resid 14 and name HB*)
       (resid 12 and name HN or resid 6 and name HE1)
        4.9 1.0 1.0

!B18
assign (resid 11 and name HN or resid 2 and name HN)
       (resid 10 and name HA or resid 1 and name HA) 
        2.4 0.5 0.5

!B19
assign (resid 16 and name HN)
       (resid 16 and name HA or resid 15 and name HA)
        2.7 0.5 0.5

!B20
assign (resid 4 and name HA)
       (resid 4 and name HN or resid 5 and name HN)
        2.7 0.5 0.5

!B22
assign (resid 4 and name HA or resid 14 and name HA)
       (resid 4 and name HD* or resid 14 and name HD2)
        2.9 0.6 0.6

!B23
assign (resid 13 and name HA)
       (resid 13 and name HD2 or resid 14 and name HD2)
        3.7 0.7 0.7

!B24
assign (resid 6 and name HA)
       (resid 6 and name HD2 or resid 5 and name HE or resid 4 and name HD*)
        4.0 0.8 0.8

!B25
assign (resid 7 and name HB#)
       (resid 6 and name HD2 or resid 4 and name HD* or resid 5 and name HE)
        4.8 1.0 1.0

!B27
assign (resid 10 and name HA or resid 4 and name HA)
       (resid 10 and name HB# or resid 4 and name HB#)
        2.5 0.5 0.5

!B28
assign (resid 5 and name HA or resid 3 and name HA)
       (resid 5 and name HD* or resid 4 and name HB#)
        3.4 0.7 0.7

!B29
assign (resid 14 and name HB*)
       (resid 11 and name HA or resid 16 and name HA)
        4.4 0.9 0.9



  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   0          1H        ACE   0  -6.344   9.477  -8.692
    2   2H    ACE   0          2H        ACE   0  -7.813   8.943  -9.544
    3   3H    ACE   0          3H        ACE   0  -6.544   7.764  -9.131
    4    H    ASP   1           H        ASP   1  -8.357  10.364  -7.378
    5    HA   ASP   1           HA       ASP   1  -8.275   9.055  -4.929
    6   1HB   ASP   1          1HB       ASP   1 -10.293  10.976  -6.243
    7   2HB   ASP   1          2HB       ASP   1 -10.241  10.673  -4.517
    8    H    ALA   2           H        ALA   2 -10.076   8.299  -7.788
    9    HA   ALA   2           HA       ALA   2 -12.480   7.410  -6.839
   10   1HB   ALA   2          1HB       ALA   2 -11.935   7.491  -9.202
   11   2HB   ALA   2          2HB       ALA   2 -10.657   6.269  -8.993
   12   3HB   ALA   2          3HB       ALA   2 -12.366   5.816  -8.781
   13    H    GLU   3           H        GLU   3  -9.358   5.562  -7.049
   14    HA   GLU   3           HA       GLU   3 -10.595   3.566  -5.344
   15   1HB   GLU   3          1HB       GLU   3  -8.883   2.047  -6.098
   16   2HB   GLU   3          2HB       GLU   3  -9.483   2.885  -7.515
   17   1HG   GLU   3          1HG       GLU   3  -7.548   4.534  -7.263
   18   2HG   GLU   3          2HG       GLU   3  -6.915   3.513  -5.986
   19    H    PHE   4           H        PHE   4  -7.912   5.924  -5.555
   20    HA   PHE   4           HA       PHE   4  -6.821   4.951  -3.045
   21   1HB   PHE   4          1HB       PHE   4  -6.054   6.856  -5.302
   22   2HB   PHE   4          2HB       PHE   4  -5.221   7.006  -3.767
   23    HD1  PHE   4           1HD      PHE   4  -5.241   5.377  -6.891
   24    HD2  PHE   4           2HD      PHE   4  -4.177   4.797  -2.824
   25    HE1  PHE   4           1HE      PHE   4  -3.668   3.541  -7.565
   26    HE2  PHE   4           2HE      PHE   4  -2.604   2.960  -3.498
   27    HZ   PHE   4           HZ       PHE   4  -2.368   2.354  -5.860
   28    H    ARG   5           H        ARG   5  -9.000   5.720  -2.027
   29    HA   ARG   5           HA       ARG   5  -8.814   8.548  -1.454
   30   1HB   ARG   5          1HB       ARG   5 -10.974   6.623  -1.602
   31   2HB   ARG   5          2HB       ARG   5 -10.939   7.269   0.027
   32   1HG   ARG   5          1HG       ARG   5 -11.033   8.921  -2.542
   33   2HG   ARG   5          2HG       ARG   5 -12.379   8.650  -1.454
   34   1HD   ARG   5          1HD       ARG   5 -11.717  10.589  -0.440
   35   2HD   ARG   5          2HD       ARG   5 -10.463   9.614   0.300
   36    HE   ARG   5           HE       ARG   5 -10.066  11.107  -2.277
   37   1HH1  ARG   5          2HH1      ARG   5  -8.914  10.041   0.872
   38   2HH1  ARG   5          1HH1      ARG   5  -7.332  10.715   0.664
   39   1HH2  ARG   5          1HH2      ARG   5  -7.975  11.991  -2.554
   40   2HH2  ARG   5          2HH2      ARG   5  -6.761  11.731  -1.347
   41    H    HIS   6           H        HIS   6  -7.313   5.820  -0.419
   42    HA   HIS   6           HA       HIS   6  -7.398   6.646   2.390
   43   1HB   HIS   6          1HB       HIS   6  -6.507   3.981   1.255
   44   2HB   HIS   6          2HB       HIS   6  -6.638   4.405   2.951
   45    HD2  HIS   6           2HD      HIS   6  -9.765   5.876   2.250
   46    HE1  HIS   6           1HE      HIS   6 -10.758   1.763   1.791
   47    HE2  HIS   6           2HE      HIS   6 -11.648   4.161   2.182
   48    H    ASP   7           H        ASP   7  -5.967   8.206   0.504
   49    HA   ASP   7           HA       ASP   7  -3.339   7.319   0.220
   50   1HB   ASP   7          1HB       ASP   7  -2.919   9.838  -0.206
   51   2HB   ASP   7          2HB       ASP   7  -4.041   9.022  -1.276
   52    H    SER   8           H        SER   8  -5.189   8.836   2.806
   53    HA   SER   8           HA       SER   8  -2.790   9.728   4.141
   54   1HB   SER   8          1HB       SER   8  -5.685   9.927   5.077
   55   2HB   SER   8          2HB       SER   8  -4.312  10.786   5.745
   56    HG   SER   8           HG       SER   8  -5.129  11.059   2.984
   57    H    GLY   9           H        GLY   9  -3.712   6.796   3.632
   58   1HA   GLY   9          1HA       GLY   9  -2.780   5.688   6.031
   59   2HA   GLY   9          2HA       GLY   9  -4.531   5.649   6.063
   60    H    TYR  10           H        TYR  10  -1.689   4.805   3.981
   61    HA   TYR  10           HA       TYR  10  -3.179   3.075   2.303
   62   1HB   TYR  10          1HB       TYR  10  -0.848   4.317   2.065
   63   2HB   TYR  10          2HB       TYR  10  -0.194   3.010   3.032
   64    HD1  TYR  10           1HD      TYR  10  -0.827   4.117  -0.255
   65    HD2  TYR  10           2HD      TYR  10  -0.734   0.566   2.130
   66    HE1  TYR  10           1HE      TYR  10  -0.525   2.709  -2.350
   67    HE2  TYR  10           2HE      TYR  10  -0.432  -0.829   0.027
   68    HH   TYR  10           HH       TYR  10  -0.387   0.718  -3.172
   69    H    GLU  11           H        GLU  11  -3.514   0.859   2.383
   70    HA   GLU  11           HA       GLU  11  -2.434  -0.461   4.744
   71   1HB   GLU  11          1HB       GLU  11  -5.139  -1.348   3.901
   72   2HB   GLU  11          2HB       GLU  11  -4.491  -1.112   5.512
   73   1HG   GLU  11          1HG       GLU  11  -5.908   0.701   5.513
   74   2HG   GLU  11          2HG       GLU  11  -4.560   1.486   4.715
   75    H    VAL  12           H        VAL  12  -3.550  -3.032   4.290
   76    HA   VAL  12           HA       VAL  12  -1.560  -3.811   2.396
   77    HB   VAL  12           HB       VAL  12  -1.845  -4.947   4.521
   78   1HG1  VAL  12          1HG1      VAL  12  -4.559  -5.837   3.486
   79   2HG1  VAL  12          2HG1      VAL  12  -3.798  -6.319   5.022
   80   3HG1  VAL  12          3HG1      VAL  12  -4.285  -4.627   4.763
   81   1HG2  VAL  12          1HG2      VAL  12  -2.562  -6.732   2.170
   82   2HG2  VAL  12          2HG2      VAL  12  -0.923  -6.210   2.630
   83   3HG2  VAL  12          3HG2      VAL  12  -1.858  -7.268   3.714
   84    H    HIS  13           H        HIS  13  -5.147  -3.768   2.588
   85    HA   HIS  13           HA       HIS  13  -5.528  -5.408   0.346
   86   1HB   HIS  13          1HB       HIS  13  -7.824  -4.836   0.531
   87   2HB   HIS  13          2HB       HIS  13  -7.187  -4.958   2.159
   88    HD1  HIS  13           1HD      HIS  13  -8.697  -3.335   3.378
   89    HD2  HIS  13           2HD      HIS  13  -6.976  -1.672  -0.068
   90    HE1  HIS  13           1HE      HIS  13  -9.294  -0.854   3.406
   91    H    HIS  14           H        HIS  14  -4.212  -2.286   0.614
   92    HA   HIS  14           HA       HIS  14  -5.505  -1.332  -1.813
   93   1HB   HIS  14          1HB       HIS  14  -5.045  -0.088   0.563
   94   2HB   HIS  14          2HB       HIS  14  -3.626   0.417  -0.333
   95    HD2  HIS  14           2HD      HIS  14  -4.615   1.370  -3.139
   96    HE1  HIS  14           1HE      HIS  14  -7.899   3.281  -1.221
   97    HE2  HIS  14           2HE      HIS  14  -6.435   3.140  -3.351
   98    H    GLN  15           H        GLN  15  -3.072  -3.360  -1.226
   99    HA   GLN  15           HA       GLN  15  -0.834  -2.238  -2.352
  100   1HB   GLN  15          1HB       GLN  15  -0.124  -4.573  -2.783
  101   2HB   GLN  15          2HB       GLN  15  -0.828  -4.406  -1.187
  102   1HG   GLN  15          1HG       GLN  15  -3.053  -5.184  -2.179
  103   2HG   GLN  15          2HG       GLN  15  -2.203  -5.522  -3.674
  104   1HE2  GLN  15          2HE2      GLN  15  -2.298  -6.226  -0.214
  105   2HE2  GLN  15          1HE2      GLN  15  -1.642  -7.828  -0.286
  106    H    LYS  16           H        LYS  16  -0.207  -1.723  -4.430
  107    HA   LYS  16           HA       LYS  16  -1.546  -2.934  -6.666
  108   1HB   LYS  16          1HB       LYS  16  -3.078  -1.064  -5.899
  109   2HB   LYS  16          2HB       LYS  16  -1.804   0.063  -6.319
  110   1HG   LYS  16          1HG       LYS  16  -1.816  -0.714  -8.658
  111   2HG   LYS  16          2HG       LYS  16  -2.966  -1.978  -8.271
  112   1HD   LYS  16          1HD       LYS  16  -4.632  -0.212  -7.585
  113   2HD   LYS  16          2HD       LYS  16  -3.485   1.026  -8.056
  114   1HE   LYS  16          1HE       LYS  16  -3.499   0.199 -10.394
  115   2HE   LYS  16          2HE       LYS  16  -4.561  -1.121  -9.947
  116   1HZ   LYS  16          1HZ       LYS  16  -5.210   1.739  -9.784
  117   2HZ   LYS  16          2HZ       LYS  16  -5.819   0.666 -10.853
  118   3HZ   LYS  16          3HZ       LYS  16  -6.193   0.541  -9.269
  119   1HN   NH2  17          1HN       NH2  17   1.254  -2.086  -8.584
  120   2HN   NH2  17          2HN       NH2  17  -0.363  -2.770  -8.530
  Start of MODEL    2
    1   1H    ACE   0          1H        ACE   0  -6.109   7.770 -11.681
    2   2H    ACE   0          2H        ACE   0  -5.665   6.059 -11.475
    3   3H    ACE   0          3H        ACE   0  -4.409   7.267 -11.838
    4    H    ASP   1           H        ASP   1  -4.612   9.277 -10.185
    5    HA   ASP   1           HA       ASP   1  -3.839   8.162  -7.710
    6   1HB   ASP   1          1HB       ASP   1  -4.742  11.022  -8.373
    7   2HB   ASP   1          2HB       ASP   1  -3.547  10.559  -7.178
    8    H    ALA   2           H        ALA   2  -6.931   8.744  -9.059
    9    HA   ALA   2           HA       ALA   2  -8.205   9.636  -6.657
   10   1HB   ALA   2          1HB       ALA   2  -8.950  10.174  -9.001
   11   2HB   ALA   2          2HB       ALA   2  -9.412   8.466  -9.194
   12   3HB   ALA   2          3HB       ALA   2 -10.230   9.477  -7.979
   13    H    GLU   3           H        GLU   3  -6.870   6.686  -7.687
   14    HA   GLU   3           HA       GLU   3  -8.907   4.997  -6.676
   15   1HB   GLU   3          1HB       GLU   3  -6.050   4.580  -7.607
   16   2HB   GLU   3          2HB       GLU   3  -6.941   3.269  -6.858
   17   1HG   GLU   3          1HG       GLU   3  -7.846   4.840  -9.318
   18   2HG   GLU   3          2HG       GLU   3  -7.156   3.228  -9.342
   19    H    PHE   4           H        PHE   4  -6.391   6.922  -5.287
   20    HA   PHE   4           HA       PHE   4  -5.900   5.208  -3.048
   21   1HB   PHE   4          1HB       PHE   4  -5.269   8.079  -3.912
   22   2HB   PHE   4          2HB       PHE   4  -4.830   7.534  -2.305
   23    HD1  PHE   4           1HD      PHE   4  -4.421   6.555  -5.882
   24    HD2  PHE   4           2HD      PHE   4  -2.754   6.564  -1.979
   25    HE1  PHE   4           1HE      PHE   4  -2.288   5.592  -6.790
   26    HE2  PHE   4           2HE      PHE   4  -0.621   5.601  -2.888
   27    HZ   PHE   4           HZ       PHE   4  -0.414   5.126  -5.282
   28    H    ARG   5           H        ARG   5  -8.375   5.026  -2.653
   29    HA   ARG   5           HA       ARG   5  -9.785   7.179  -1.700
   30   1HB   ARG   5          1HB       ARG   5 -10.006   4.227  -1.643
   31   2HB   ARG   5          2HB       ARG   5 -10.743   4.975  -0.240
   32   1HG   ARG   5          1HG       ARG   5 -12.459   4.849  -1.932
   33   2HG   ARG   5          2HG       ARG   5 -11.999   6.535  -1.813
   34   1HD   ARG   5          1HD       ARG   5 -12.122   5.978  -4.176
   35   2HD   ARG   5          2HD       ARG   5 -10.429   6.197  -3.778
   36    HE   ARG   5           HE       ARG   5 -10.897   3.469  -3.372
   37   1HH1  ARG   5          2HH1      ARG   5 -11.567   5.606  -6.076
   38   2HH1  ARG   5          1HH1      ARG   5 -11.112   4.444  -7.278
   39   1HH2  ARG   5          1HH2      ARG   5 -10.279   1.931  -4.958
   40   2HH2  ARG   5          2HH2      ARG   5 -10.274   2.375  -6.632
   41    H    HIS   6           H        HIS   6  -7.228   5.230  -0.252
   42    HA   HIS   6           HA       HIS   6  -7.605   6.738   2.231
   43   1HB   HIS   6          1HB       HIS   6  -6.527   3.914   2.040
   44   2HB   HIS   6          2HB       HIS   6  -6.807   4.840   3.502
   45    HD2  HIS   6           2HD      HIS   6  -9.920   5.826   2.832
   46    HE1  HIS   6           1HE      HIS   6 -10.706   1.653   2.554
   47    HE2  HIS   6           2HE      HIS   6 -11.710   4.013   2.896
   48    H    ASP   7           H        ASP   7  -6.225   8.178   0.631
   49    HA   ASP   7           HA       ASP   7  -3.660   7.401  -0.001
   50   1HB   ASP   7          1HB       ASP   7  -3.229   9.879  -0.210
   51   2HB   ASP   7          2HB       ASP   7  -4.669   9.341  -1.052
   52    H    SER   8           H        SER   8  -4.992   9.371   2.757
   53    HA   SER   8           HA       SER   8  -2.400   9.453   3.973
   54   1HB   SER   8          1HB       SER   8  -5.113  10.512   4.879
   55   2HB   SER   8          2HB       SER   8  -3.618  10.776   5.753
   56    HG   SER   8           HG       SER   8  -4.050  11.566   2.999
   57    H    GLY   9           H        GLY   9  -3.279   6.790   3.651
   58   1HA   GLY   9          1HA       GLY   9  -2.939   5.682   6.154
   59   2HA   GLY   9          2HA       GLY   9  -4.673   5.812   5.934
   60    H    TYR  10           H        TYR  10  -1.794   4.921   3.883
   61    HA   TYR  10           HA       TYR  10  -3.332   3.111   2.327
   62   1HB   TYR  10          1HB       TYR  10  -1.085   4.495   1.924
   63   2HB   TYR  10          2HB       TYR  10  -0.296   3.179   2.770
   64    HD1  TYR  10           1HD      TYR  10  -1.254   4.386  -0.393
   65    HD2  TYR  10           2HD      TYR  10  -0.865   0.749   1.826
   66    HE1  TYR  10           1HE      TYR  10  -1.109   3.069  -2.563
   67    HE2  TYR  10           2HE      TYR  10  -0.721  -0.556  -0.352
   68    HH   TYR  10           HH       TYR  10  -1.008   1.113  -3.475
   69    H    GLU  11           H        GLU  11  -3.496   0.870   2.415
   70    HA   GLU  11           HA       GLU  11  -2.139  -0.377   4.665
   71   1HB   GLU  11          1HB       GLU  11  -4.898  -1.351   4.116
   72   2HB   GLU  11          2HB       GLU  11  -4.072  -1.139   5.646
   73   1HG   GLU  11          1HG       GLU  11  -5.552   0.620   5.847
   74   2HG   GLU  11          2HG       GLU  11  -4.293   1.471   4.974
   75    H    VAL  12           H        VAL  12  -3.368  -2.980   4.283
   76    HA   VAL  12           HA       VAL  12  -1.496  -3.788   2.293
   77    HB   VAL  12           HB       VAL  12  -1.839  -4.935   4.444
   78   1HG1  VAL  12          1HG1      VAL  12  -4.411  -6.069   3.335
   79   2HG1  VAL  12          2HG1      VAL  12  -3.774  -6.154   4.995
   80   3HG1  VAL  12          3HG1      VAL  12  -4.391  -4.612   4.356
   81   1HG2  VAL  12          1HG2      VAL  12  -2.413  -6.635   1.993
   82   2HG2  VAL  12          2HG2      VAL  12  -0.810  -6.138   2.585
   83   3HG2  VAL  12          3HG2      VAL  12  -1.815  -7.240   3.557
   84    H    HIS  13           H        HIS  13  -5.086  -3.722   2.630
   85    HA   HIS  13           HA       HIS  13  -5.549  -5.245   0.325
   86   1HB   HIS  13          1HB       HIS  13  -7.846  -4.660   0.616
   87   2HB   HIS  13          2HB       HIS  13  -7.145  -4.933   2.198
   88    HD1  HIS  13           1HD      HIS  13  -8.468  -3.392   3.682
   89    HD2  HIS  13           2HD      HIS  13  -7.105  -1.483   0.204
   90    HE1  HIS  13           1HE      HIS  13  -9.067  -0.926   3.939
   91    H    HIS  14           H        HIS  14  -4.411  -2.019   0.772
   92    HA   HIS  14           HA       HIS  14  -5.833  -0.953  -1.490
   93   1HB   HIS  14          1HB       HIS  14  -4.979   0.135   0.846
   94   2HB   HIS  14          2HB       HIS  14  -3.656   0.601  -0.204
   95    HD2  HIS  14           2HD      HIS  14  -4.547   2.166  -2.548
   96    HE1  HIS  14           1HE      HIS  14  -8.082   3.477  -0.575
   97    HE2  HIS  14           2HE      HIS  14  -6.452   3.857  -2.549
   98    H    GLN  15           H        GLN  15  -3.137  -2.916  -1.067
   99    HA   GLN  15           HA       GLN  15  -1.352  -1.769  -2.866
  100   1HB   GLN  15          1HB       GLN  15  -1.817  -4.632  -1.951
  101   2HB   GLN  15          2HB       GLN  15  -0.529  -4.214  -3.062
  102   1HG   GLN  15          1HG       GLN  15   0.399  -2.601  -1.402
  103   2HG   GLN  15          2HG       GLN  15  -0.906  -2.975  -0.294
  104   1HE2  GLN  15          2HE2      GLN  15  -1.211  -5.385   0.123
  105   2HE2  GLN  15          1HE2      GLN  15   0.214  -6.313   0.453
  106    H    LYS  16           H        LYS  16  -4.453  -3.267  -3.299
  107    HA   LYS  16           HA       LYS  16  -3.955  -3.318  -6.189
  108   1HB   LYS  16          1HB       LYS  16  -5.446  -5.277  -6.364
  109   2HB   LYS  16          2HB       LYS  16  -3.980  -5.620  -5.467
  110   1HG   LYS  16          1HG       LYS  16  -5.103  -5.689  -3.383
  111   2HG   LYS  16          2HG       LYS  16  -6.450  -4.728  -3.960
  112   1HD   LYS  16          1HD       LYS  16  -5.828  -7.573  -4.886
  113   2HD   LYS  16          2HD       LYS  16  -7.027  -7.162  -3.676
  114   1HE   LYS  16          1HE       LYS  16  -7.044  -6.332  -6.614
  115   2HE   LYS  16          2HE       LYS  16  -8.150  -7.445  -5.834
  116   1HZ   LYS  16          1HZ       LYS  16  -9.203  -5.372  -5.955
  117   2HZ   LYS  16          2HZ       LYS  16  -8.788  -5.549  -4.386
  118   3HZ   LYS  16          3HZ       LYS  16  -7.919  -4.561  -5.354
  119   1HN   NH2  17          1HN       NH2  17  -6.476  -0.785  -5.041
  120   2HN   NH2  17          2HN       NH2  17  -4.797  -1.135  -4.660
  Start of MODEL    3
    1   1H    ACE   0          1H        ACE   0  -9.771  16.784  -6.112
    2   2H    ACE   0          2H        ACE   0 -10.737  16.138  -4.764
    3   3H    ACE   0          3H        ACE   0 -10.926  15.461  -6.399
    4    H    ASP   1           H        ASP   1 -10.517  13.589  -4.579
    5    HA   ASP   1           HA       ASP   1  -7.708  13.169  -4.136
    6   1HB   ASP   1          1HB       ASP   1 -10.087  11.238  -3.929
    7   2HB   ASP   1          2HB       ASP   1  -8.601  11.163  -3.003
    8    H    ALA   2           H        ALA   2  -6.932  10.758  -4.656
    9    HA   ALA   2           HA       ALA   2  -7.444  10.356  -7.509
   10   1HB   ALA   2          1HB       ALA   2  -5.341   9.127  -7.491
   11   2HB   ALA   2          2HB       ALA   2  -5.101  10.701  -6.696
   12   3HB   ALA   2          3HB       ALA   2  -5.259   9.225  -5.715
   13    H    GLU   3           H        GLU   3  -6.628   7.609  -7.601
   14    HA   GLU   3           HA       GLU   3  -9.060   6.402  -7.041
   15   1HB   GLU   3          1HB       GLU   3  -7.975   4.332  -7.762
   16   2HB   GLU   3          2HB       GLU   3  -7.462   5.647  -8.799
   17   1HG   GLU   3          1HG       GLU   3  -5.375   5.895  -7.399
   18   2HG   GLU   3          2HG       GLU   3  -5.882   4.518  -6.440
   19    H    PHE   4           H        PHE   4  -6.184   6.958  -5.096
   20    HA   PHE   4           HA       PHE   4  -6.821   4.866  -3.223
   21   1HB   PHE   4          1HB       PHE   4  -4.811   7.172  -3.456
   22   2HB   PHE   4          2HB       PHE   4  -4.877   6.187  -2.008
   23    HD1  PHE   4           1HD      PHE   4  -3.900   6.296  -5.514
   24    HD2  PHE   4           2HD      PHE   4  -4.197   3.832  -2.072
   25    HE1  PHE   4           1HE      PHE   4  -2.374   4.616  -6.586
   26    HE2  PHE   4           2HE      PHE   4  -2.671   2.151  -3.144
   27    HZ   PHE   4           HZ       PHE   4  -1.778   2.563  -5.387
   28    H    ARG   5           H        ARG   5  -8.855   5.330  -2.304
   29    HA   ARG   5           HA       ARG   5  -9.503   7.882  -1.391
   30   1HB   ARG   5          1HB       ARG   5 -10.704   5.236  -1.463
   31   2HB   ARG   5          2HB       ARG   5 -10.927   5.904   0.142
   32   1HG   ARG   5          1HG       ARG   5 -11.474   7.695  -2.226
   33   2HG   ARG   5          2HG       ARG   5 -12.643   6.443  -1.854
   34   1HD   ARG   5          1HD       ARG   5 -13.280   8.504  -0.683
   35   2HD   ARG   5          2HD       ARG   5 -12.804   7.303   0.501
   36    HE   ARG   5           HE       ARG   5 -10.784   8.516   0.927
   37   1HH1  ARG   5          1HH1      ARG   5 -12.866  10.108  -1.417
   38   2HH1  ARG   5          2HH1      ARG   5 -11.919  11.558  -1.468
   39   1HH2  ARG   5          1HH2      ARG   5  -9.563  10.451   0.905
   40   2HH2  ARG   5          2HH2      ARG   5 -10.009  11.743  -0.160
   41    H    HIS   6           H        HIS   6  -7.485   5.320  -0.143
   42    HA   HIS   6           HA       HIS   6  -7.447   6.663   2.463
   43   1HB   HIS   6          1HB       HIS   6  -6.588   3.810   1.981
   44   2HB   HIS   6          2HB       HIS   6  -6.921   4.603   3.508
   45    HD2  HIS   6           2HD      HIS   6  -9.954   5.792   2.662
   46    HE1  HIS   6           1HE      HIS   6 -10.866   1.671   2.117
   47    HE2  HIS   6           2HE      HIS   6 -11.807   4.051   2.502
   48    H    ASP   7           H        ASP   7  -6.048   7.852   0.400
   49    HA   ASP   7           HA       ASP   7  -3.486   6.846   0.057
   50   1HB   ASP   7          1HB       ASP   7  -4.664   8.660  -1.301
   51   2HB   ASP   7          2HB       ASP   7  -4.363   9.771   0.020
   52    H    SER   8           H        SER   8  -5.034   9.038   2.457
   53    HA   SER   8           HA       SER   8  -2.528   9.604   3.711
   54   1HB   SER   8          1HB       SER   8  -4.348  11.297   3.619
   55   2HB   SER   8          2HB       SER   8  -5.390  10.245   4.554
   56    HG   SER   8           HG       SER   8  -3.646  10.332   6.254
   57    H    GLY   9           H        GLY   9  -3.758   6.766   3.464
   58   1HA   GLY   9          1HA       GLY   9  -2.968   5.836   6.029
   59   2HA   GLY   9          2HA       GLY   9  -4.715   5.833   5.887
   60    H    TYR  10           H        TYR  10  -1.784   4.915   3.933
   61    HA   TYR  10           HA       TYR  10  -3.236   3.106   2.319
   62   1HB   TYR  10          1HB       TYR  10  -0.911   4.406   2.093
   63   2HB   TYR  10          2HB       TYR  10  -0.247   3.068   3.010
   64    HD1  TYR  10           1HD      TYR  10  -0.902   4.280  -0.231
   65    HD2  TYR  10           2HD      TYR  10  -0.826   0.654   2.038
   66    HE1  TYR  10           1HE      TYR  10  -0.632   2.937  -2.373
   67    HE2  TYR  10           2HE      TYR  10  -0.556  -0.677  -0.112
   68    HH   TYR  10           HH       TYR  10  -0.498   0.975  -3.259
   69    H    GLU  11           H        GLU  11  -3.551   0.897   2.460
   70    HA   GLU  11           HA       GLU  11  -2.354  -0.378   4.790
   71   1HB   GLU  11          1HB       GLU  11  -5.063  -1.336   4.017
   72   2HB   GLU  11          2HB       GLU  11  -4.367  -1.117   5.610
   73   1HG   GLU  11          1HG       GLU  11  -5.809   0.669   5.704
   74   2HG   GLU  11          2HG       GLU  11  -4.520   1.496   4.851
   75    H    VAL  12           H        VAL  12  -3.596  -2.967   4.287
   76    HA   VAL  12           HA       VAL  12  -1.562  -3.785   2.455
   77    HB   VAL  12           HB       VAL  12  -1.945  -4.969   4.521
   78   1HG1  VAL  12          1HG1      VAL  12  -4.680  -5.747   3.460
   79   2HG1  VAL  12          2HG1      VAL  12  -3.971  -6.164   5.038
   80   3HG1  VAL  12          3HG1      VAL  12  -4.398  -4.475   4.673
   81   1HG2  VAL  12          1HG2      VAL  12  -2.779  -6.682   2.155
   82   2HG2  VAL  12          2HG2      VAL  12  -1.107  -6.231   2.568
   83   3HG2  VAL  12          3HG2      VAL  12  -2.052  -7.255   3.676
   84    H    HIS  13           H        HIS  13  -5.169  -3.724   2.538
   85    HA   HIS  13           HA       HIS  13  -5.455  -5.307   0.244
   86   1HB   HIS  13          1HB       HIS  13  -7.782  -4.712   0.352
   87   2HB   HIS  13          2HB       HIS  13  -7.186  -5.018   1.971
   88    HD1  HIS  13           1HD      HIS  13  -8.493  -3.484   3.456
   89    HD2  HIS  13           2HD      HIS  13  -7.122  -1.550  -0.005
   90    HE1  HIS  13           1HE      HIS  13  -9.136  -1.028   3.707
   91    H    HIS  14           H        HIS  14  -4.567  -1.971   0.739
   92    HA   HIS  14           HA       HIS  14  -5.703  -1.100  -1.756
   93   1HB   HIS  14          1HB       HIS  14  -5.125   0.119   0.662
   94   2HB   HIS  14          2HB       HIS  14  -3.855   0.720  -0.385
   95    HD2  HIS  14           2HD      HIS  14  -5.258   1.551  -3.072
   96    HE1  HIS  14           1HE      HIS  14  -8.359   3.315  -0.753
   97    HE2  HIS  14           2HE      HIS  14  -7.188   3.215  -3.058
   98    H    GLN  15           H        GLN  15  -3.294  -3.138  -1.249
   99    HA   GLN  15           HA       GLN  15  -1.043  -1.974  -2.323
  100   1HB   GLN  15          1HB       GLN  15  -0.319  -4.299  -2.794
  101   2HB   GLN  15          2HB       GLN  15  -1.025  -4.159  -1.196
  102   1HG   GLN  15          1HG       GLN  15  -3.237  -4.952  -2.170
  103   2HG   GLN  15          2HG       GLN  15  -2.420  -5.219  -3.698
  104   1HE2  GLN  15          1HE2      GLN  15  -2.247  -5.993  -0.239
  105   2HE2  GLN  15          2HE2      GLN  15  -1.636  -7.606  -0.400
  106    H    LYS  16           H        LYS  16  -0.245  -1.703  -4.440
  107    HA   LYS  16           HA       LYS  16  -1.830  -2.744  -6.628
  108   1HB   LYS  16          1HB       LYS  16  -2.904  -0.589  -6.125
  109   2HB   LYS  16          2HB       LYS  16  -1.363   0.232  -6.274
  110   1HG   LYS  16          1HG       LYS  16  -1.178  -0.497  -8.645
  111   2HG   LYS  16          2HG       LYS  16  -2.682  -1.386  -8.506
  112   1HD   LYS  16          1HD       LYS  16  -3.892   0.747  -7.991
  113   2HD   LYS  16          2HD       LYS  16  -2.387   1.634  -8.136
  114   1HE   LYS  16          1HE       LYS  16  -2.172   0.928 -10.512
  115   2HE   LYS  16          2HE       LYS  16  -3.634  -0.029 -10.378
  116   1HZ   LYS  16          1HZ       LYS  16  -3.487   2.881  -9.993
  117   2HZ   LYS  16          2HZ       LYS  16  -4.061   2.129 -11.324
  118   3HZ   LYS  16          3HZ       LYS  16  -4.847   1.981  -9.900
  119   1HN   NH2  17          1HN       NH2  17   1.103  -2.898  -8.498
  120   2HN   NH2  17          2HN       NH2  17  -0.625  -3.191  -8.379
  Start of MODEL    4
    1   1H    ACE   0          1H        ACE   0  -9.588   9.103 -10.477
    2   2H    ACE   0          2H        ACE   0  -8.856  10.684 -10.115
    3   3H    ACE   0          3H        ACE   0 -10.511  10.323  -9.568
    4    H    ASP   1           H        ASP   1  -9.277  11.166  -7.519
    5    HA   ASP   1           HA       ASP   1  -7.569   9.192  -6.316
    6   1HB   ASP   1          1HB       ASP   1  -7.614  10.901  -4.485
    7   2HB   ASP   1          2HB       ASP   1  -7.385  11.702  -6.027
    8    H    ALA   2           H        ALA   2 -10.776   9.067  -6.955
    9    HA   ALA   2           HA       ALA   2 -11.975   8.625  -4.471
   10   1HB   ALA   2          1HB       ALA   2 -13.703   7.468  -5.834
   11   2HB   ALA   2          2HB       ALA   2 -13.221   9.028  -6.544
   12   3HB   ALA   2          3HB       ALA   2 -12.604   7.507  -7.234
   13    H    GLU   3           H        GLU   3 -10.169   6.481  -6.733
   14    HA   GLU   3           HA       GLU   3 -10.749   4.136  -5.344
   15   1HB   GLU   3          1HB       GLU   3  -8.298   4.726  -7.060
   16   2HB   GLU   3          2HB       GLU   3  -8.953   3.143  -6.691
   17   1HG   GLU   3          1HG       GLU   3 -10.290   5.336  -8.338
   18   2HG   GLU   3          2HG       GLU   3  -9.700   3.794  -8.925
   19    H    PHE   4           H        PHE   4  -7.931   6.414  -5.243
   20    HA   PHE   4           HA       PHE   4  -6.871   4.920  -2.982
   21   1HB   PHE   4          1HB       PHE   4  -5.968   7.035  -4.974
   22   2HB   PHE   4          2HB       PHE   4  -5.119   6.961  -3.443
   23    HD1  PHE   4           1HD      PHE   4  -5.345   5.623  -6.718
   24    HD2  PHE   4           2HD      PHE   4  -4.148   4.658  -2.763
   25    HE1  PHE   4           1HE      PHE   4  -3.906   3.768  -7.606
   26    HE2  PHE   4           2HE      PHE   4  -2.709   2.803  -3.651
   27    HZ   PHE   4           HZ       PHE   4  -2.605   2.380  -6.062
   28    H    ARG   5           H        ARG   5  -9.288   6.104  -2.304
   29    HA   ARG   5           HA       ARG   5  -8.916   8.701  -1.321
   30   1HB   ARG   5          1HB       ARG   5 -11.034   6.695  -1.422
   31   2HB   ARG   5          2HB       ARG   5 -10.974   7.394   0.184
   32   1HG   ARG   5          1HG       ARG   5 -11.164   8.967  -2.429
   33   2HG   ARG   5          2HG       ARG   5 -12.485   8.687  -1.311
   34   1HD   ARG   5          1HD       ARG   5 -11.865  10.653  -0.330
   35   2HD   ARG   5          2HD       ARG   5 -10.536   9.750   0.369
   36    HE   ARG   5           HE       ARG   5 -10.339  11.258  -2.221
   37   1HH1  ARG   5          1HH1      ARG   5  -8.964  10.229   0.847
   38   2HH1  ARG   5          2HH1      ARG   5  -7.387  10.853   0.498
   39   1HH2  ARG   5          1HH2      ARG   5  -8.273  12.146  -2.654
   40   2HH2  ARG   5          2HH2      ARG   5  -6.962  11.844  -1.563
   41    H    HIS   6           H        HIS   6  -7.507   5.809  -0.393
   42    HA   HIS   6           HA       HIS   6  -7.422   6.597   2.422
   43   1HB   HIS   6          1HB       HIS   6  -6.530   3.974   1.201
   44   2HB   HIS   6          2HB       HIS   6  -6.697   4.349   2.904
   45    HD2  HIS   6           2HD      HIS   6  -9.824   5.779   2.310
   46    HE1  HIS   6           1HE      HIS   6 -10.766   1.708   1.508
   47    HE2  HIS   6           2HE      HIS   6 -11.686   4.053   2.099
   48    H    ASP   7           H        ASP   7  -6.058   8.176   0.457
   49    HA   ASP   7           HA       ASP   7  -3.432   7.312   0.120
   50   1HB   ASP   7          1HB       ASP   7  -3.054   9.867  -0.258
   51   2HB   ASP   7          2HB       ASP   7  -4.121   9.016  -1.357
   52    H    SER   8           H        SER   8  -5.232   8.856   2.738
   53    HA   SER   8           HA       SER   8  -2.811   9.770   4.010
   54   1HB   SER   8          1HB       SER   8  -5.682   9.950   5.020
   55   2HB   SER   8          2HB       SER   8  -4.302  10.840   5.632
   56    HG   SER   8           HG       SER   8  -5.216  11.052   2.895
   57    H    GLY   9           H        GLY   9  -3.719   6.822   3.562
   58   1HA   GLY   9          1HA       GLY   9  -2.701   5.750   5.937
   59   2HA   GLY   9          2HA       GLY   9  -4.450   5.708   6.040
   60    H    TYR  10           H        TYR  10  -1.658   4.775   3.946
   61    HA   TYR  10           HA       TYR  10  -3.218   3.089   2.277
   62   1HB   TYR  10          1HB       TYR  10  -0.788   4.298   2.153
   63   2HB   TYR  10          2HB       TYR  10  -0.238   2.804   2.885
   64    HD1  TYR  10           1HD      TYR  10  -0.744   4.448  -0.162
   65    HD2  TYR  10           2HD      TYR  10  -1.153   0.593   1.646
   66    HE1  TYR  10           1HE      TYR  10  -0.644   3.354  -2.455
   67    HE2  TYR  10           2HE      TYR  10  -1.050  -0.489  -0.652
   68    HH   TYR  10           HH       TYR  10  -1.434   0.049  -2.911
   69    H    GLU  11           H        GLU  11  -3.525   0.855   2.319
   70    HA   GLU  11           HA       GLU  11  -2.515  -0.454   4.717
   71   1HB   GLU  11          1HB       GLU  11  -5.200  -1.335   3.808
   72   2HB   GLU  11          2HB       GLU  11  -4.597  -1.085   5.434
   73   1HG   GLU  11          1HG       GLU  11  -5.997   0.739   5.381
   74   2HG   GLU  11          2HG       GLU  11  -4.630   1.506   4.597
   75    H    VAL  12           H        VAL  12  -3.632  -3.023   4.253
   76    HA   VAL  12           HA       VAL  12  -1.603  -3.832   2.416
   77    HB   VAL  12           HB       VAL  12  -2.044  -4.916   4.587
   78   1HG1  VAL  12          1HG1      VAL  12  -4.490  -6.192   3.355
   79   2HG1  VAL  12          2HG1      VAL  12  -3.964  -6.186   5.056
   80   3HG1  VAL  12          3HG1      VAL  12  -4.596  -4.696   4.315
   81   1HG2  VAL  12          1HG2      VAL  12  -2.378  -6.703   2.154
   82   2HG2  VAL  12          2HG2      VAL  12  -0.843  -6.142   2.859
   83   3HG2  VAL  12          3HG2      VAL  12  -1.891  -7.251   3.776
   84    H    HIS  13           H        HIS  13  -5.196  -3.766   2.515
   85    HA   HIS  13           HA       HIS  13  -5.525  -5.442   0.294
   86   1HB   HIS  13          1HB       HIS  13  -7.826  -4.860   0.412
   87   2HB   HIS  13          2HB       HIS  13  -7.227  -4.967   2.055
   88    HD1  HIS  13           1HD      HIS  13  -8.783  -3.332   3.207
   89    HD2  HIS  13           2HD      HIS  13  -6.930  -1.699  -0.184
   90    HE1  HIS  13           1HE      HIS  13  -9.366  -0.848   3.200
   91    H    HIS  14           H        HIS  14  -4.181  -2.341   0.519
   92    HA   HIS  14           HA       HIS  14  -5.419  -1.432  -1.959
   93   1HB   HIS  14          1HB       HIS  14  -5.064  -0.142   0.420
   94   2HB   HIS  14          2HB       HIS  14  -3.636   0.385  -0.449
   95    HD2  HIS  14           2HD      HIS  14  -4.644   1.182  -3.332
   96    HE1  HIS  14           1HE      HIS  14  -7.910   3.175  -1.471
   97    HE2  HIS  14           2HE      HIS  14  -6.469   2.938  -3.607
   98    H    GLN  15           H        GLN  15  -2.902  -3.338  -1.125
   99    HA   GLN  15           HA       GLN  15  -0.836  -2.037  -2.577
  100   1HB   GLN  15          1HB       GLN  15  -1.136  -4.842  -1.432
  101   2HB   GLN  15          2HB       GLN  15   0.298  -4.328  -2.297
  102   1HG   GLN  15          1HG       GLN  15   0.505  -2.385  -0.660
  103   2HG   GLN  15          2HG       GLN  15  -0.824  -3.075   0.251
  104   1HE2  GLN  15          1HE2      GLN  15  -0.541  -5.557   0.587
  105   2HE2  GLN  15          2HE2      GLN  15   0.990  -6.060   1.220
  106    H    LYS  16           H        LYS  16  -1.943  -1.625  -4.630
  107    HA   LYS  16           HA       LYS  16  -1.590  -3.830  -6.435
  108   1HB   LYS  16          1HB       LYS  16  -3.857  -3.821  -7.322
  109   2HB   LYS  16          2HB       LYS  16  -3.852  -4.291  -5.634
  110   1HG   LYS  16          1HG       LYS  16  -4.098  -1.412  -5.760
  111   2HG   LYS  16          2HG       LYS  16  -5.264  -2.104  -6.869
  112   1HD   LYS  16          1HD       LYS  16  -4.945  -2.968  -3.956
  113   2HD   LYS  16          2HD       LYS  16  -6.145  -1.821  -4.516
  114   1HE   LYS  16          1HE       LYS  16  -7.082  -3.579  -6.055
  115   2HE   LYS  16          2HE       LYS  16  -5.904  -4.724  -5.443
  116   1HZ   LYS  16          1HZ       LYS  16  -6.849  -4.257  -3.209
  117   2HZ   LYS  16          2HZ       LYS  16  -8.054  -3.426  -3.931
  118   3HZ   LYS  16          3HZ       LYS  16  -7.868  -5.020  -4.231
  119   1HN   NH2  17          1HN       NH2  17  -1.654  -1.397  -9.087
  120   2HN   NH2  17          2HN       NH2  17  -2.099  -3.054  -8.709
  Start of MODEL    5
    1   1H    ACE   0          1H        ACE   0  -7.764   6.676 -10.863
    2   2H    ACE   0          2H        ACE   0  -8.188   8.399 -11.003
    3   3H    ACE   0          3H        ACE   0  -9.454   7.197 -10.657
    4    H    ASP   1           H        ASP   1  -9.657   9.072  -8.914
    5    HA   ASP   1           HA       ASP   1  -7.779   9.026  -6.806
    6   1HB   ASP   1          1HB       ASP   1  -9.753  10.218  -5.673
    7   2HB   ASP   1          2HB       ASP   1  -9.328  10.902  -7.230
    8    H    ALA   2           H        ALA   2 -10.257   6.810  -7.797
    9    HA   ALA   2           HA       ALA   2 -11.051   5.867  -5.271
   10   1HB   ALA   2          1HB       ALA   2 -12.360   5.416  -7.253
   11   2HB   ALA   2          2HB       ALA   2 -10.984   4.607  -8.039
   12   3HB   ALA   2          3HB       ALA   2 -11.766   3.860  -6.625
   13    H    GLU   3           H        GLU   3  -8.180   5.393  -7.288
   14    HA   GLU   3           HA       GLU   3  -7.431   2.970  -6.055
   15   1HB   GLU   3          1HB       GLU   3  -5.810   4.973  -7.688
   16   2HB   GLU   3          2HB       GLU   3  -5.244   3.378  -7.231
   17   1HG   GLU   3          1HG       GLU   3  -7.869   3.731  -8.727
   18   2HG   GLU   3          2HG       GLU   3  -6.344   3.680  -9.588
   19    H    PHE   4           H        PHE   4  -7.667   6.058  -4.816
   20    HA   PHE   4           HA       PHE   4  -5.652   5.462  -2.800
   21   1HB   PHE   4          1HB       PHE   4  -5.939   7.913  -4.608
   22   2HB   PHE   4          2HB       PHE   4  -5.229   8.100  -3.017
   23    HD1  PHE   4           1HD      PHE   4  -4.540   7.462  -6.389
   24    HD2  PHE   4           2HD      PHE   4  -3.272   6.394  -2.482
   25    HE1  PHE   4           1HE      PHE   4  -2.308   6.766  -7.303
   26    HE2  PHE   4           2HE      PHE   4  -1.040   5.698  -3.397
   27    HZ   PHE   4           HZ       PHE   4  -0.585   5.892  -5.796
   28    H    ARG   5           H        ARG   5  -8.446   5.080  -2.592
   29    HA   ARG   5           HA       ARG   5  -9.815   7.253  -1.641
   30   1HB   ARG   5          1HB       ARG   5 -10.003   4.270  -1.308
   31   2HB   ARG   5          2HB       ARG   5 -10.912   5.235  -0.162
   32   1HG   ARG   5          1HG       ARG   5 -11.088   5.683  -3.174
   33   2HG   ARG   5          2HG       ARG   5 -12.139   4.564  -2.330
   34   1HD   ARG   5          1HD       ARG   5 -13.073   6.349  -0.952
   35   2HD   ARG   5          2HD       ARG   5 -11.867   7.492  -1.509
   36    HE   ARG   5           HE       ARG   5 -14.259   6.612  -2.977
   37   1HH1  ARG   5          2HH1      ARG   5 -11.082   8.101  -3.245
   38   2HH1  ARG   5          1HH1      ARG   5 -11.477   8.984  -4.682
   39   1HH2  ARG   5          1HH2      ARG   5 -14.761   7.730  -4.906
   40   2HH2  ARG   5          2HH2      ARG   5 -13.564   8.728  -5.664
   41    H    HIS   6           H        HIS   6  -7.293   5.244  -0.174
   42    HA   HIS   6           HA       HIS   6  -7.575   6.837   2.268
   43   1HB   HIS   6          1HB       HIS   6  -6.559   3.991   2.200
   44   2HB   HIS   6          2HB       HIS   6  -6.936   4.966   3.606
   45    HD2  HIS   6           2HD      HIS   6  -9.999   5.914   2.723
   46    HE1  HIS   6           1HE      HIS   6 -10.760   1.734   2.496
   47    HE2  HIS   6           2HE      HIS   6 -11.786   4.098   2.718
   48    H    ASP   7           H        ASP   7  -6.147   8.192   0.661
   49    HA   ASP   7           HA       ASP   7  -3.598   7.250   0.076
   50   1HB   ASP   7          1HB       ASP   7  -3.088   9.640  -0.410
   51   2HB   ASP   7          2HB       ASP   7  -4.609   9.140  -1.122
   52    H    SER   8           H        SER   8  -5.013   9.252   2.738
   53    HA   SER   8           HA       SER   8  -2.449   9.554   3.970
   54   1HB   SER   8          1HB       SER   8  -4.152  11.368   4.042
   55   2HB   SER   8          2HB       SER   8  -5.241  10.322   4.932
   56    HG   SER   8           HG       SER   8  -3.520  10.185   6.610
   57    H    GLY   9           H        GLY   9  -3.555   6.805   3.544
   58   1HA   GLY   9          1HA       GLY   9  -2.905   5.678   6.036
   59   2HA   GLY   9          2HA       GLY   9  -4.651   5.730   5.886
   60    H    TYR  10           H        TYR  10  -1.735   4.887   3.876
   61    HA   TYR  10           HA       TYR  10  -3.230   3.113   2.232
   62   1HB   TYR  10          1HB       TYR  10  -0.954   4.493   1.944
   63   2HB   TYR  10          2HB       TYR  10  -0.212   3.141   2.776
   64    HD1  TYR  10           1HD      TYR  10  -0.927   4.463  -0.373
   65    HD2  TYR  10           2HD      TYR  10  -0.908   0.740   1.735
   66    HE1  TYR  10           1HE      TYR  10  -0.731   3.209  -2.576
   67    HE2  TYR  10           2HE      TYR  10  -0.711  -0.502  -0.475
   68    HH   TYR  10           HH       TYR  10  -0.755   1.270  -3.548
   69    H    GLU  11           H        GLU  11  -3.521   0.909   2.362
   70    HA   GLU  11           HA       GLU  11  -2.153  -0.407   4.568
   71   1HB   GLU  11          1HB       GLU  11  -4.937  -1.316   4.029
   72   2HB   GLU  11          2HB       GLU  11  -4.092  -1.146   5.555
   73   1HG   GLU  11          1HG       GLU  11  -5.517   0.647   5.808
   74   2HG   GLU  11          2HG       GLU  11  -4.267   1.482   4.908
   75    H    VAL  12           H        VAL  12  -3.394  -2.983   4.174
   76    HA   VAL  12           HA       VAL  12  -1.597  -3.774   2.105
   77    HB   VAL  12           HB       VAL  12  -1.834  -4.947   4.249
   78   1HG1  VAL  12          1HG1      VAL  12  -4.470  -6.063   3.287
   79   2HG1  VAL  12          2HG1      VAL  12  -3.746  -6.131   4.912
   80   3HG1  VAL  12          3HG1      VAL  12  -4.392  -4.594   4.289
   81   1HG2  VAL  12          1HG2      VAL  12  -2.605  -6.667   1.867
   82   2HG2  VAL  12          2HG2      VAL  12  -0.958  -6.119   2.259
   83   3HG2  VAL  12          3HG2      VAL  12  -1.814  -7.222   3.363
   84    H    HIS  13           H        HIS  13  -5.166  -3.682   2.591
   85    HA   HIS  13           HA       HIS  13  -5.749  -5.159   0.283
   86   1HB   HIS  13          1HB       HIS  13  -8.014  -4.566   0.684
   87   2HB   HIS  13          2HB       HIS  13  -7.255  -4.815   2.243
   88    HD1  HIS  13           1HD      HIS  13  -8.616  -3.259   3.698
   89    HD2  HIS  13           2HD      HIS  13  -7.168  -1.383   0.237
   90    HE1  HIS  13           1HE      HIS  13  -9.164  -0.780   3.947
   91    H    HIS  14           H        HIS  14  -4.393  -2.058   0.670
   92    HA   HIS  14           HA       HIS  14  -5.775  -0.982  -1.657
   93   1HB   HIS  14          1HB       HIS  14  -5.145   0.141   0.769
   94   2HB   HIS  14          2HB       HIS  14  -3.827   0.715  -0.234
   95    HD2  HIS  14           2HD      HIS  14  -5.079   1.781  -2.881
   96    HE1  HIS  14           1HE      HIS  14  -8.229   3.504  -0.596
   97    HE2  HIS  14           2HE      HIS  14  -6.951   3.509  -2.846
   98    H    GLN  15           H        GLN  15  -3.131  -2.894  -0.998
   99    HA   GLN  15           HA       GLN  15  -1.233  -1.577  -2.636
  100   1HB   GLN  15          1HB       GLN  15  -1.029  -3.474  -0.713
  101   2HB   GLN  15          2HB       GLN  15  -1.038  -4.526  -2.115
  102   1HG   GLN  15          1HG       GLN  15   0.863  -2.174  -1.674
  103   2HG   GLN  15          2HG       GLN  15   1.278  -3.867  -1.491
  104   1HE2  GLN  15          1HE2      GLN  15   1.273  -1.257  -3.532
  105   2HE2  GLN  15          2HE2      GLN  15   1.481  -2.034  -5.066
  106    H    LYS  16           H        LYS  16  -1.052  -1.632  -4.843
  107    HA   LYS  16           HA       LYS  16  -2.359  -3.848  -6.235
  108   1HB   LYS  16          1HB       LYS  16  -2.736  -0.904  -6.855
  109   2HB   LYS  16          2HB       LYS  16  -3.216  -2.210  -7.920
  110   1HG   LYS  16          1HG       LYS  16  -4.636  -3.151  -6.035
  111   2HG   LYS  16          2HG       LYS  16  -4.232  -1.740  -5.078
  112   1HD   LYS  16          1HD       LYS  16  -6.308  -1.159  -6.063
  113   2HD   LYS  16          2HD       LYS  16  -5.136  -0.331  -7.069
  114   1HE   LYS  16          1HE       LYS  16  -5.190  -2.345  -8.646
  115   2HE   LYS  16          2HE       LYS  16  -6.512  -2.986  -7.690
  116   1HZ   LYS  16          1HZ       LYS  16  -6.490  -0.436  -9.146
  117   2HZ   LYS  16          2HZ       LYS  16  -7.392  -1.754  -9.486
  118   3HZ   LYS  16          3HZ       LYS  16  -7.689  -0.888  -8.134
  119   1HN   NH2  17          1HN       NH2  17   0.165  -3.814  -8.687
  120   2HN   NH2  17          2HN       NH2  17  -1.453  -4.339  -8.250
  Start of MODEL    6
    1   1H    ACE   0          1H        ACE   0  -7.730  10.531  -2.497
    2   2H    ACE   0          2H        ACE   0  -7.126  11.372  -3.945
    3   3H    ACE   0          3H        ACE   0  -6.445   9.794  -3.483
    4    H    ASP   1           H        ASP   1  -6.944   9.045  -5.655
    5    HA   ASP   1           HA       ASP   1  -9.742   8.912  -6.353
    6   1HB   ASP   1          1HB       ASP   1  -8.761   7.897  -8.394
    7   2HB   ASP   1          2HB       ASP   1  -7.775   9.275  -7.946
    8    H    ALA   2           H        ALA   2  -9.248   6.233  -7.713
    9    HA   ALA   2           HA       ALA   2 -10.332   4.674  -5.590
   10   1HB   ALA   2          1HB       ALA   2 -11.102   4.477  -7.918
   11   2HB   ALA   2          2HB       ALA   2  -9.476   3.960  -8.425
   12   3HB   ALA   2          3HB       ALA   2 -10.443   2.926  -7.346
   13    H    GLU   3           H        GLU   3  -7.176   4.969  -7.274
   14    HA   GLU   3           HA       GLU   3  -6.152   2.604  -6.149
   15   1HB   GLU   3          1HB       GLU   3  -4.911   4.982  -7.571
   16   2HB   GLU   3          2HB       GLU   3  -3.911   3.698  -6.922
   17   1HG   GLU   3          1HG       GLU   3  -6.265   2.867  -8.598
   18   2HG   GLU   3          2HG       GLU   3  -4.929   3.631  -9.436
   19    H    PHE   4           H        PHE   4  -6.787   5.736  -4.881
   20    HA   PHE   4           HA       PHE   4  -5.168   5.123  -2.546
   21   1HB   PHE   4          1HB       PHE   4  -5.073   7.593  -4.358
   22   2HB   PHE   4          2HB       PHE   4  -4.581   7.712  -2.680
   23    HD1  PHE   4           1HD      PHE   4  -3.514   6.981  -5.966
   24    HD2  PHE   4           2HD      PHE   4  -2.748   6.026  -1.903
   25    HE1  PHE   4           1HE      PHE   4  -1.213   6.192  -6.585
   26    HE2  PHE   4           2HE      PHE   4  -0.447   5.237  -2.522
   27    HZ   PHE   4           HZ       PHE   4   0.293   5.330  -4.855
   28    H    ARG   5           H        ARG   5  -7.889   4.744  -2.650
   29    HA   ARG   5           HA       ARG   5  -9.371   6.990  -2.018
   30   1HB   ARG   5          1HB       ARG   5  -9.766   4.152  -2.179
   31   2HB   ARG   5          2HB       ARG   5 -10.350   4.640  -0.600
   32   1HG   ARG   5          1HG       ARG   5 -11.173   5.932  -3.245
   33   2HG   ARG   5          2HG       ARG   5 -12.131   4.762  -2.359
   34   1HD   ARG   5          1HD       ARG   5 -13.080   6.684  -1.484
   35   2HD   ARG   5          2HD       ARG   5 -11.755   6.528  -0.347
   36    HE   ARG   5           HE       ARG   5 -11.172   8.081  -2.799
   37   1HH1  ARG   5          2HH1      ARG   5 -12.310   8.227   0.523
   38   2HH1  ARG   5          1HH1      ARG   5 -11.752   9.847   0.778
   39   1HH2  ARG   5          2HH2      ARG   5 -10.321  10.176  -2.423
   40   2HH2  ARG   5          1HH2      ARG   5 -10.577  10.947  -0.894
   41    H    HIS   6           H        HIS   6  -7.063   5.064  -0.186
   42    HA   HIS   6           HA       HIS   6  -7.718   6.694   2.160
   43   1HB   HIS   6          1HB       HIS   6  -6.560   3.892   2.123
   44   2HB   HIS   6          2HB       HIS   6  -6.824   4.869   3.554
   45    HD2  HIS   6           2HD      HIS   6  -9.952   5.852   2.667
   46    HE1  HIS   6           1HE      HIS   6 -10.737   1.675   2.889
   47    HE2  HIS   6           2HE      HIS   6 -11.746   4.058   2.905
   48    H    ASP   7           H        ASP   7  -6.266   8.111   0.563
   49    HA   ASP   7           HA       ASP   7  -3.644   7.460   0.156
   50   1HB   ASP   7          1HB       ASP   7  -3.324  10.015   0.055
   51   2HB   ASP   7          2HB       ASP   7  -4.525   9.332  -1.023
   52    H    SER   8           H        SER   8  -5.256   9.308   2.837
   53    HA   SER   8           HA       SER   8  -2.748   9.658   4.165
   54   1HB   SER   8          1HB       SER   8  -5.601  10.366   4.984
   55   2HB   SER   8          2HB       SER   8  -4.175  10.805   5.905
   56    HG   SER   8           HG       SER   8  -4.610  11.559   3.141
   57    H    GLY   9           H        GLY   9  -3.245   6.921   3.793
   58   1HA   GLY   9          1HA       GLY   9  -2.781   5.745   6.176
   59   2HA   GLY   9          2HA       GLY   9  -4.531   5.822   6.137
   60    H    TYR  10           H        TYR  10  -1.826   5.052   3.820
   61    HA   TYR  10           HA       TYR  10  -3.441   3.229   2.359
   62   1HB   TYR  10          1HB       TYR  10  -1.334   4.640   1.696
   63   2HB   TYR  10          2HB       TYR  10  -0.383   3.486   2.610
   64    HD1  TYR  10           1HD      TYR  10  -1.742   4.267  -0.577
   65    HD2  TYR  10           2HD      TYR  10  -0.627   0.967   1.908
   66    HE1  TYR  10           1HE      TYR  10  -1.578   2.770  -2.625
   67    HE2  TYR  10           2HE      TYR  10  -0.466  -0.518  -0.149
   68    HH   TYR  10           HH       TYR  10  -1.413   0.695  -3.327
   69    H    GLU  11           H        GLU  11  -3.510   0.973   2.393
   70    HA   GLU  11           HA       GLU  11  -1.983  -0.269   4.533
   71   1HB   GLU  11          1HB       GLU  11  -4.749  -1.304   4.175
   72   2HB   GLU  11          2HB       GLU  11  -3.822  -1.075   5.645
   73   1HG   GLU  11          1HG       GLU  11  -5.334   0.641   5.958
   74   2HG   GLU  11          2HG       GLU  11  -4.160   1.530   5.008
   75    H    VAL  12           H        VAL  12  -3.039  -2.902   4.243
   76    HA   VAL  12           HA       VAL  12  -1.377  -3.584   2.033
   77    HB   VAL  12           HB       VAL  12  -1.381  -4.748   4.205
   78   1HG1  VAL  12          1HG1      VAL  12  -3.148  -6.128   4.950
   79   2HG1  VAL  12          2HG1      VAL  12  -3.925  -4.606   4.452
   80   3HG1  VAL  12          3HG1      VAL  12  -3.997  -6.031   3.388
   81   1HG2  VAL  12          1HG2      VAL  12  -2.147  -6.527   1.864
   82   2HG2  VAL  12          2HG2      VAL  12  -0.527  -5.859   2.177
   83   3HG2  VAL  12          3HG2      VAL  12  -1.245  -7.024   3.315
   84    H    HIS  13           H        HIS  13  -4.893  -3.633   2.773
   85    HA   HIS  13           HA       HIS  13  -5.567  -5.243   0.575
   86   1HB   HIS  13          1HB       HIS  13  -7.824  -4.763   1.136
   87   2HB   HIS  13          2HB       HIS  13  -6.932  -4.905   2.638
   88    HD1  HIS  13           1HD      HIS  13  -8.313  -3.382   4.119
   89    HD2  HIS  13           2HD      HIS  13  -7.156  -1.546   0.529
   90    HE1  HIS  13           1HE      HIS  13  -8.972  -0.925   4.327
   91    H    HIS  14           H        HIS  14  -4.301  -2.101   0.700
   92    HA   HIS  14           HA       HIS  14  -6.072  -1.083  -1.370
   93   1HB   HIS  14          1HB       HIS  14  -5.212   0.072   0.917
   94   2HB   HIS  14          2HB       HIS  14  -3.956   0.628  -0.171
   95    HD2  HIS  14           2HD      HIS  14  -5.205   1.903  -2.636
   96    HE1  HIS  14           1HE      HIS  14  -8.441   3.363  -0.289
   97    HE2  HIS  14           2HE      HIS  14  -7.124   3.574  -2.506
   98    H    GLN  15           H        GLN  15  -3.741  -3.153  -1.592
   99    HA   GLN  15           HA       GLN  15  -1.694  -2.010  -3.011
  100   1HB   GLN  15          1HB       GLN  15  -2.950  -4.740  -2.895
  101   2HB   GLN  15          2HB       GLN  15  -1.824  -4.426  -4.201
  102   1HG   GLN  15          1HG       GLN  15  -0.045  -3.845  -2.646
  103   2HG   GLN  15          2HG       GLN  15  -1.154  -3.819  -1.289
  104   1HE2  GLN  15          1HE2      GLN  15  -2.008  -5.737  -0.468
  105   2HE2  GLN  15          2HE2      GLN  15  -1.278  -7.282  -0.750
  106    H    LYS  16           H        LYS  16  -5.003  -2.949  -4.015
  107    HA   LYS  16           HA       LYS  16  -4.552  -1.435  -6.468
  108   1HB   LYS  16          1HB       LYS  16  -5.282  -4.319  -6.273
  109   2HB   LYS  16          2HB       LYS  16  -6.136  -3.361  -7.465
  110   1HG   LYS  16          1HG       LYS  16  -3.097  -3.325  -7.220
  111   2HG   LYS  16          2HG       LYS  16  -3.940  -4.474  -8.239
  112   1HD   LYS  16          1HD       LYS  16  -4.417  -2.902  -9.835
  113   2HD   LYS  16          2HD       LYS  16  -4.863  -1.692  -8.649
  114   1HE   LYS  16          1HE       LYS  16  -1.951  -2.462  -9.082
  115   2HE   LYS  16          2HE       LYS  16  -2.729  -1.267 -10.100
  116   1HZ   LYS  16          1HZ       LYS  16  -3.304  -0.055  -8.077
  117   2HZ   LYS  16          2HZ       LYS  16  -2.485  -1.142  -7.175
  118   3HZ   LYS  16          3HZ       LYS  16  -1.688  -0.213  -8.256
  119   1HN   NH2  17          1HN       NH2  17  -7.731  -0.063  -6.146
  120   2HN   NH2  17          2HN       NH2  17  -6.205  -0.155  -7.011
  Start of MODEL    7
    1   1H    ACE   0          1H        ACE   0  -1.305   7.289  -9.366
    2   2H    ACE   0          2H        ACE   0  -0.930   6.728 -11.013
    3   3H    ACE   0          3H        ACE   0  -1.544   5.579  -9.799
    4    H    ASP   1           H        ASP   1  -3.692   6.582  -8.673
    5    HA   ASP   1           HA       ASP   1  -5.366   7.836 -10.676
    6   1HB   ASP   1          1HB       ASP   1  -7.005   5.829 -10.265
    7   2HB   ASP   1          2HB       ASP   1  -5.631   5.506 -11.304
    8    H    ALA   2           H        ALA   2  -7.810   7.715  -9.645
    9    HA   ALA   2           HA       ALA   2  -7.396   9.014  -7.074
   10   1HB   ALA   2          1HB       ALA   2  -9.633   9.950  -7.495
   11   2HB   ALA   2          2HB       ALA   2  -8.570  10.211  -8.899
   12   3HB   ALA   2          3HB       ALA   2  -9.801   8.926  -8.941
   13    H    GLU   3           H        GLU   3  -7.495   5.948  -7.737
   14    HA   GLU   3           HA       GLU   3  -9.859   5.109  -6.425
   15   1HB   GLU   3          1HB       GLU   3  -7.316   3.534  -7.022
   16   2HB   GLU   3          2HB       GLU   3  -8.875   2.850  -6.608
   17   1HG   GLU   3          1HG       GLU   3  -8.279   4.540  -9.083
   18   2HG   GLU   3          2HG       GLU   3  -8.490   2.800  -9.065
   19    H    PHE   4           H        PHE   4  -6.679   6.184  -5.444
   20    HA   PHE   4           HA       PHE   4  -6.700   4.725  -2.968
   21   1HB   PHE   4          1HB       PHE   4  -5.001   6.875  -4.339
   22   2HB   PHE   4          2HB       PHE   4  -4.662   6.413  -2.683
   23    HD1  PHE   4           1HD      PHE   4  -4.317   5.509  -6.157
   24    HD2  PHE   4           2HD      PHE   4  -3.977   4.056  -2.184
   25    HE1  PHE   4           1HE      PHE   4  -2.919   3.592  -6.977
   26    HE2  PHE   4           2HE      PHE   4  -2.579   2.140  -3.005
   27    HZ   PHE   4           HZ       PHE   4  -2.067   1.931  -5.391
   28    H    ARG   5           H        ARG   5  -8.894   5.631  -2.316
   29    HA   ARG   5           HA       ARG   5  -8.888   8.358  -1.534
   30   1HB   ARG   5          1HB       ARG   5 -10.817   6.212  -1.797
   31   2HB   ARG   5          2HB       ARG   5 -10.954   6.866  -0.177
   32   1HG   ARG   5          1HG       ARG   5 -11.074   8.475  -2.772
   33   2HG   ARG   5          2HG       ARG   5 -12.438   8.085  -1.743
   34   1HD   ARG   5          1HD       ARG   5 -12.030  10.064  -0.687
   35   2HD   ARG   5          2HD       ARG   5 -10.660   9.265   0.059
   36    HE   ARG   5           HE       ARG   5 -10.494  10.860  -2.480
   37   1HH1  ARG   5          2HH2      ARG   5  -9.170   9.932   0.635
   38   2HH1  ARG   5          1HH2      ARG   5  -7.606  10.606   0.321
   39   1HH2  ARG   5          1HH1      ARG   5  -8.426  11.767  -2.899
   40   2HH2  ARG   5          2HH1      ARG   5  -7.142  11.539  -1.759
   41    H    HIS   6           H        HIS   6  -7.443   5.551  -0.313
   42    HA   HIS   6           HA       HIS   6  -7.523   6.614   2.412
   43   1HB   HIS   6          1HB       HIS   6  -6.596   3.892   1.454
   44   2HB   HIS   6          2HB       HIS   6  -6.691   4.427   3.120
   45    HD2  HIS   6           2HD      HIS   6  -9.857   5.817   2.320
   46    HE1  HIS   6           1HE      HIS   6 -10.802   1.668   2.303
   47    HE2  HIS   6           2HE      HIS   6 -11.719   4.083   2.454
   48    H    ASP   7           H        ASP   7  -6.107   8.073   0.441
   49    HA   ASP   7           HA       ASP   7  -3.479   7.250   0.166
   50   1HB   ASP   7          1HB       ASP   7  -3.142   9.849  -0.157
   51   2HB   ASP   7          2HB       ASP   7  -4.091   8.947  -1.322
   52    H    SER   8           H        SER   8  -5.297   8.861   2.748
   53    HA   SER   8           HA       SER   8  -2.879   9.727   4.052
   54   1HB   SER   8          1HB       SER   8  -5.756   9.943   5.038
   55   2HB   SER   8          2HB       SER   8  -4.370  10.821   5.654
   56    HG   SER   8           HG       SER   8  -5.292  11.031   2.918
   57    H    GLY   9           H        GLY   9  -3.726   6.794   3.593
   58   1HA   GLY   9          1HA       GLY   9  -2.824   5.730   6.020
   59   2HA   GLY   9          2HA       GLY   9  -4.575   5.664   6.025
   60    H    TYR  10           H        TYR  10  -1.698   4.858   3.971
   61    HA   TYR  10           HA       TYR  10  -3.161   3.092   2.300
   62   1HB   TYR  10          1HB       TYR  10  -0.872   4.411   2.036
   63   2HB   TYR  10          2HB       TYR  10  -0.165   3.116   2.982
   64    HD1  TYR  10           1HD      TYR  10  -0.765   4.239  -0.276
   65    HD2  TYR  10           2HD      TYR  10  -0.766   0.654   2.059
   66    HE1  TYR  10           1HE      TYR  10  -0.457   2.856  -2.386
   67    HE2  TYR  10           2HE      TYR  10  -0.457  -0.717  -0.059
   68    HH   TYR  10           HH       TYR  10  -0.178   0.888  -3.220
   69    H    GLU  11           H        GLU  11  -3.542   0.910   2.460
   70    HA   GLU  11           HA       GLU  11  -2.276  -0.417   4.725
   71   1HB   GLU  11          1HB       GLU  11  -5.004  -1.359   4.024
   72   2HB   GLU  11          2HB       GLU  11  -4.272  -1.126   5.599
   73   1HG   GLU  11          1HG       GLU  11  -5.720   0.657   5.708
   74   2HG   GLU  11          2HG       GLU  11  -4.444   1.480   4.831
   75    H    VAL  12           H        VAL  12  -3.326  -3.010   4.319
   76    HA   VAL  12           HA       VAL  12  -1.454  -3.734   2.298
   77    HB   VAL  12           HB       VAL  12  -1.631  -4.915   4.413
   78   1HG1  VAL  12          1HG1      VAL  12  -4.361  -5.868   3.489
   79   2HG1  VAL  12          2HG1      VAL  12  -3.535  -6.282   5.010
   80   3HG1  VAL  12          3HG1      VAL  12  -4.087  -4.615   4.722
   81   1HG2  VAL  12          1HG2      VAL  12  -2.443  -6.671   2.071
   82   2HG2  VAL  12          2HG2      VAL  12  -0.790  -6.119   2.437
   83   3HG2  VAL  12          3HG2      VAL  12  -1.633  -7.211   3.562
   84    H    HIS  13           H        HIS  13  -5.031  -3.747   2.673
   85    HA   HIS  13           HA       HIS  13  -5.486  -5.381   0.440
   86   1HB   HIS  13          1HB       HIS  13  -7.786  -4.883   0.760
   87   2HB   HIS  13          2HB       HIS  13  -7.053  -5.008   2.346
   88    HD1  HIS  13           1HD      HIS  13  -8.548  -3.453   3.670
   89    HD2  HIS  13           2HD      HIS  13  -7.060  -1.683   0.170
   90    HE1  HIS  13           1HE      HIS  13  -9.215  -0.993   3.774
   91    H    HIS  14           H        HIS  14  -4.240  -2.234   0.655
   92    HA   HIS  14           HA       HIS  14  -5.692  -1.313  -1.700
   93   1HB   HIS  14          1HB       HIS  14  -5.196  -0.071   0.687
   94   2HB   HIS  14          2HB       HIS  14  -3.877   0.544  -0.288
   95    HD2  HIS  14           2HD      HIS  14  -5.176   1.351  -3.053
   96    HE1  HIS  14           1HE      HIS  14  -8.343   3.154  -0.855
   97    HE2  HIS  14           2HE      HIS  14  -7.094   3.027  -3.118
   98    H    GLN  15           H        GLN  15  -3.318  -3.319  -1.457
   99    HA   GLN  15           HA       GLN  15  -1.199  -1.963  -2.741
  100   1HB   GLN  15          1HB       GLN  15  -1.237  -4.210  -1.341
  101   2HB   GLN  15          2HB       GLN  15  -1.604  -4.957  -2.883
  102   1HG   GLN  15          1HG       GLN  15   0.813  -3.174  -2.320
  103   2HG   GLN  15          2HG       GLN  15   0.851  -4.922  -2.428
  104   1HE2  GLN  15          2HE2      GLN  15   0.523  -5.957  -4.399
  105   2HE2  GLN  15          1HE2      GLN  15   0.721  -5.154  -5.920
  106    H    LYS  16           H        LYS  16  -2.271  -0.874  -4.529
  107    HA   LYS  16           HA       LYS  16  -2.632  -2.694  -6.783
  108   1HB   LYS  16          1HB       LYS  16  -4.606  -1.374  -7.528
  109   2HB   LYS  16          2HB       LYS  16  -4.884  -2.306  -6.071
  110   1HG   LYS  16          1HG       LYS  16  -4.805  -0.382  -4.667
  111   2HG   LYS  16          2HG       LYS  16  -3.965   0.579  -5.867
  112   1HD   LYS  16          1HD       LYS  16  -6.833  -0.431  -6.176
  113   2HD   LYS  16          2HD       LYS  16  -6.409   1.175  -5.618
  114   1HE   LYS  16          1HE       LYS  16  -5.723  -0.021  -8.345
  115   2HE   LYS  16          2HE       LYS  16  -6.917   1.223  -8.034
  116   1HZ   LYS  16          1HZ       LYS  16  -4.014   1.446  -7.681
  117   2HZ   LYS  16          2HZ       LYS  16  -4.952   2.267  -8.736
  118   3HZ   LYS  16          3HZ       LYS  16  -5.063   2.572  -7.135
  119   1HN   NH2  17          1HN       NH2  17  -0.023  -0.147  -7.324
  120   2HN   NH2  17          2HN       NH2  17  -0.308  -1.520  -6.267
  Start of MODEL    8
    1   1H    ACE   0          1H        ACE   0  -5.787  12.046  -7.914
    2   2H    ACE   0          2H        ACE   0  -4.674  10.976  -7.029
    3   3H    ACE   0          3H        ACE   0  -4.531  12.742  -6.862
    4    H    ASP   1           H        ASP   1  -7.406  10.564  -6.830
    5    HA   ASP   1           HA       ASP   1  -7.734  11.011  -4.000
    6   1HB   ASP   1          1HB       ASP   1  -8.744  13.056  -4.896
    7   2HB   ASP   1          2HB       ASP   1  -9.438  12.195  -6.256
    8    H    ALA   2           H        ALA   2  -9.494  10.057  -7.039
    9    HA   ALA   2           HA       ALA   2 -11.014   8.092  -5.668
   10   1HB   ALA   2          1HB       ALA   2 -11.743   9.317  -7.718
   11   2HB   ALA   2          2HB       ALA   2 -10.488   8.462  -8.645
   12   3HB   ALA   2          3HB       ALA   2 -11.826   7.549  -7.907
   13    H    GLU   3           H        GLU   3  -7.843   8.217  -7.227
   14    HA   GLU   3           HA       GLU   3  -7.635   5.486  -7.753
   15   1HB   GLU   3          1HB       GLU   3  -5.369   7.442  -7.176
   16   2HB   GLU   3          2HB       GLU   3  -5.248   5.940  -8.071
   17   1HG   GLU   3          1HG       GLU   3  -5.567   7.258  -9.913
   18   2HG   GLU   3          2HG       GLU   3  -7.262   7.182  -9.474
   19    H    PHE   4           H        PHE   4  -7.177   7.471  -4.847
   20    HA   PHE   4           HA       PHE   4  -6.717   5.026  -3.343
   21   1HB   PHE   4          1HB       PHE   4  -4.967   7.530  -3.538
   22   2HB   PHE   4          2HB       PHE   4  -4.953   6.580  -2.065
   23    HD1  PHE   4           1HD      PHE   4  -3.634   6.912  -5.359
   24    HD2  PHE   4           2HD      PHE   4  -4.341   4.097  -2.263
   25    HE1  PHE   4           1HE      PHE   4  -1.928   5.372  -6.370
   26    HE2  PHE   4           2HE      PHE   4  -2.635   2.558  -3.273
   27    HZ   PHE   4           HZ       PHE   4  -1.449   3.213  -5.315
   28    H    ARG   5           H        ARG   5  -8.789   5.212  -2.408
   29    HA   ARG   5           HA       ARG   5  -9.783   7.621  -1.464
   30   1HB   ARG   5          1HB       ARG   5 -10.466   4.799  -0.497
   31   2HB   ARG   5          2HB       ARG   5 -11.480   6.216  -0.317
   32   1HG   ARG   5          1HG       ARG   5 -10.676   4.862  -2.930
   33   2HG   ARG   5          2HG       ARG   5 -12.281   4.925  -2.230
   34   1HD   ARG   5          1HD       ARG   5 -10.681   7.305  -3.289
   35   2HD   ARG   5          2HD       ARG   5 -12.092   6.590  -4.042
   36    HE   ARG   5           HE       ARG   5 -13.253   7.235  -1.768
   37   1HH1  ARG   5          2HH1      ARG   5 -10.558   9.041  -3.122
   38   2HH1  ARG   5          1HH1      ARG   5 -11.194  10.586  -2.666
   39   1HH2  ARG   5          1HH2      ARG   5 -14.043   9.266  -1.068
   40   2HH2  ARG   5          2HH2      ARG   5 -13.145  10.707  -1.410
   41    H    HIS   6           H        HIS   6  -7.432   5.358  -0.196
   42    HA   HIS   6           HA       HIS   6  -7.534   6.767   2.372
   43   1HB   HIS   6          1HB       HIS   6  -6.557   3.931   2.011
   44   2HB   HIS   6          2HB       HIS   6  -6.886   4.779   3.509
   45    HD2  HIS   6           2HD      HIS   6  -9.974   5.825   2.696
   46    HE1  HIS   6           1HE      HIS   6 -10.756   1.660   2.316
   47    HE2  HIS   6           2HE      HIS   6 -11.769   4.018   2.642
   48    H    ASP   7           H        ASP   7  -6.175   8.110   0.544
   49    HA   ASP   7           HA       ASP   7  -3.646   7.219  -0.075
   50   1HB   ASP   7          1HB       ASP   7  -3.134   9.671  -0.400
   51   2HB   ASP   7          2HB       ASP   7  -4.595   9.139  -1.208
   52    H    SER   8           H        SER   8  -4.901   9.302   2.629
   53    HA   SER   8           HA       SER   8  -2.296   9.385   3.815
   54   1HB   SER   8          1HB       SER   8  -4.994  10.481   4.723
   55   2HB   SER   8          2HB       SER   8  -3.494  10.742   5.590
   56    HG   SER   8           HG       SER   8  -3.914  11.494   2.823
   57    H    GLY   9           H        GLY   9  -3.433   6.728   3.503
   58   1HA   GLY   9          1HA       GLY   9  -3.039   5.684   6.083
   59   2HA   GLY   9          2HA       GLY   9  -4.762   5.781   5.778
   60    H    TYR  10           H        TYR  10  -1.754   4.853   3.942
   61    HA   TYR  10           HA       TYR  10  -3.190   3.067   2.273
   62   1HB   TYR  10          1HB       TYR  10  -0.874   4.413   2.092
   63   2HB   TYR  10          2HB       TYR  10  -0.200   3.039   2.947
   64    HD1  TYR  10           1HD      TYR  10  -0.741   4.393  -0.221
   65    HD2  TYR  10           2HD      TYR  10  -0.915   0.660   1.862
   66    HE1  TYR  10           1HE      TYR  10  -0.480   3.145  -2.421
   67    HE2  TYR  10           2HE      TYR  10  -0.654  -0.575  -0.344
   68    HH   TYR  10           HH       TYR  10  -0.400   1.226  -3.400
   69    H    GLU  11           H        GLU  11  -3.487   0.857   2.391
   70    HA   GLU  11           HA       GLU  11  -2.236  -0.454   4.668
   71   1HB   GLU  11          1HB       GLU  11  -4.994  -1.356   4.009
   72   2HB   GLU  11          2HB       GLU  11  -4.220  -1.176   5.570
   73   1HG   GLU  11          1HG       GLU  11  -5.647   0.623   5.747
   74   2HG   GLU  11          2HG       GLU  11  -4.360   1.448   4.890
   75    H    VAL  12           H        VAL  12  -3.491  -3.024   4.214
   76    HA   VAL  12           HA       VAL  12  -1.568  -3.830   2.268
   77    HB   VAL  12           HB       VAL  12  -1.925  -5.000   4.387
   78   1HG1  VAL  12          1HG1      VAL  12  -4.536  -6.072   3.309
   79   2HG1  VAL  12          2HG1      VAL  12  -3.886  -6.155   4.964
   80   3HG1  VAL  12          3HG1      VAL  12  -4.474  -4.605   4.316
   81   1HG2  VAL  12          1HG2      VAL  12  -2.616  -6.722   1.981
   82   2HG2  VAL  12          2HG2      VAL  12  -0.979  -6.199   2.446
   83   3HG2  VAL  12          3HG2      VAL  12  -1.905  -7.281   3.514
   84    H    HIS  13           H        HIS  13  -5.159  -3.711   2.520
   85    HA   HIS  13           HA       HIS  13  -5.589  -5.246   0.212
   86   1HB   HIS  13          1HB       HIS  13  -7.889  -4.624   0.447
   87   2HB   HIS  13          2HB       HIS  13  -7.226  -4.926   2.041
   88    HD1  HIS  13           1HD      HIS  13  -8.513  -3.375   3.537
   89    HD2  HIS  13           2HD      HIS  13  -7.130  -1.461   0.069
   90    HE1  HIS  13           1HE      HIS  13  -9.090  -0.905   3.806
   91    H    HIS  14           H        HIS  14  -4.514  -1.986   0.711
   92    HA   HIS  14           HA       HIS  14  -5.705  -1.033  -1.742
   93   1HB   HIS  14          1HB       HIS  14  -5.089   0.144   0.683
   94   2HB   HIS  14          2HB       HIS  14  -3.800   0.720  -0.355
   95    HD2  HIS  14           2HD      HIS  14  -5.163   1.638  -3.029
   96    HE1  HIS  14           1HE      HIS  14  -8.234   3.441  -0.700
   97    HE2  HIS  14           2HE      HIS  14  -7.049   3.351  -2.998
   98    H    GLN  15           H        GLN  15  -2.987  -2.826  -0.842
   99    HA   GLN  15           HA       GLN  15  -1.176  -1.626  -2.676
  100   1HB   GLN  15          1HB       GLN  15  -0.422  -2.843  -0.633
  101   2HB   GLN  15          2HB       GLN  15  -1.080  -4.335  -1.274
  102   1HG   GLN  15          1HG       GLN  15   0.774  -2.877  -3.109
  103   2HG   GLN  15          2HG       GLN  15   1.515  -3.508  -1.652
  104   1HE2  GLN  15          1HE2      GLN  15   1.465  -4.223  -4.626
  105   2HE2  GLN  15          2HE2      GLN  15   1.228  -5.938  -4.663
  106    H    LYS  16           H        LYS  16  -3.801  -3.932  -2.807
  107    HA   LYS  16           HA       LYS  16  -2.876  -4.833  -5.443
  108   1HB   LYS  16          1HB       LYS  16  -4.683  -6.137  -3.394
  109   2HB   LYS  16          2HB       LYS  16  -4.566  -6.695  -5.051
  110   1HG   LYS  16          1HG       LYS  16  -2.368  -7.450  -4.799
  111   2HG   LYS  16          2HG       LYS  16  -1.983  -6.265  -3.567
  112   1HD   LYS  16          1HD       LYS  16  -3.929  -8.562  -3.077
  113   2HD   LYS  16          2HD       LYS  16  -2.210  -8.706  -2.772
  114   1HE   LYS  16          1HE       LYS  16  -3.873  -6.458  -1.557
  115   2HE   LYS  16          2HE       LYS  16  -3.711  -8.016  -0.771
  116   1HZ   LYS  16          1HZ       LYS  16  -1.463  -7.698  -0.483
  117   2HZ   LYS  16          2HZ       LYS  16  -1.338  -6.549  -1.637
  118   3HZ   LYS  16          3HZ       LYS  16  -2.055  -6.201  -0.211
  119   1HN   NH2  17          1HN       NH2  17  -6.528  -2.977  -4.886
  120   2HN   NH2  17          2HN       NH2  17  -5.583  -3.575  -3.531
  Start of MODEL    9
    1   1H    ACE   0          1H        ACE   0  -4.270   7.608 -11.110
    2   2H    ACE   0          2H        ACE   0  -6.037   7.449 -11.246
    3   3H    ACE   0          3H        ACE   0  -5.042   6.024 -10.865
    4    H    ASP   1           H        ASP   1  -5.093   9.411  -9.606
    5    HA   ASP   1           HA       ASP   1  -4.607   8.538  -6.972
    6   1HB   ASP   1          1HB       ASP   1  -5.952  11.116  -7.964
    7   2HB   ASP   1          2HB       ASP   1  -4.949  10.950  -6.536
    8    H    ALA   2           H        ALA   2  -7.450   8.470  -8.905
    9    HA   ALA   2           HA       ALA   2  -9.328   9.070  -6.854
   10   1HB   ALA   2          1HB       ALA   2  -9.703   9.296  -9.334
   11   2HB   ALA   2          2HB       ALA   2  -9.708   7.519  -9.446
   12   3HB   ALA   2          3HB       ALA   2 -10.961   8.354  -8.497
   13    H    GLU   3           H        GLU   3  -7.332   6.332  -7.681
   14    HA   GLU   3           HA       GLU   3  -9.111   4.414  -6.564
   15   1HB   GLU   3          1HB       GLU   3  -6.240   4.327  -7.552
   16   2HB   GLU   3          2HB       GLU   3  -6.970   2.940  -6.768
   17   1HG   GLU   3          1HG       GLU   3  -8.105   4.351  -9.230
   18   2HG   GLU   3          2HG       GLU   3  -7.185   2.860  -9.267
   19    H    PHE   4           H        PHE   4  -6.630   6.611  -5.414
   20    HA   PHE   4           HA       PHE   4  -6.035   5.058  -3.072
   21   1HB   PHE   4          1HB       PHE   4  -5.355   7.789  -4.262
   22   2HB   PHE   4          2HB       PHE   4  -4.916   7.458  -2.598
   23    HD1  PHE   4           1HD      PHE   4  -4.488   6.157  -6.055
   24    HD2  PHE   4           2HD      PHE   4  -2.933   6.325  -2.110
   25    HE1  PHE   4           1HE      PHE   4  -2.386   5.028  -6.835
   26    HE2  PHE   4           2HE      PHE   4  -0.831   5.196  -2.890
   27    HZ   PHE   4           HZ       PHE   4  -0.583   4.561  -5.243
   28    H    ARG   5           H        ARG   5  -8.467   4.962  -2.509
   29    HA   ARG   5           HA       ARG   5  -9.739   7.276  -1.668
   30   1HB   ARG   5          1HB       ARG   5 -10.096   4.328  -0.977
   31   2HB   ARG   5          2HB       ARG   5 -11.136   5.553  -0.279
   32   1HG   ARG   5          1HG       ARG   5 -12.410   5.460  -2.151
   33   2HG   ARG   5          2HG       ARG   5 -11.078   6.169  -3.041
   34   1HD   ARG   5          1HD       ARG   5 -10.128   3.773  -3.270
   35   2HD   ARG   5          2HD       ARG   5 -11.666   3.200  -2.655
   36    HE   ARG   5           HE       ARG   5 -12.549   4.778  -4.655
   37   1HH1  ARG   5          1HH2      ARG   5 -10.016   2.342  -4.591
   38   2HH1  ARG   5          2HH2      ARG   5 -10.078   2.046  -6.297
   39   1HH2  ARG   5          1HH1      ARG   5 -12.616   4.403  -6.915
   40   2HH2  ARG   5          2HH1      ARG   5 -11.451   3.351  -7.647
   41    H    HIS   6           H        HIS   6  -7.291   5.196  -0.207
   42    HA   HIS   6           HA       HIS   6  -7.513   6.790   2.241
   43   1HB   HIS   6          1HB       HIS   6  -6.546   3.926   2.136
   44   2HB   HIS   6          2HB       HIS   6  -6.870   4.899   3.558
   45    HD2  HIS   6           2HD      HIS   6  -9.935   5.921   2.690
   46    HE1  HIS   6           1HE      HIS   6 -10.784   1.753   2.563
   47    HE2  HIS   6           2HE      HIS   6 -11.759   4.142   2.747
   48    H    ASP   7           H        ASP   7  -6.086   8.140   0.636
   49    HA   ASP   7           HA       ASP   7  -3.541   7.174   0.046
   50   1HB   ASP   7          1HB       ASP   7  -3.016   9.564  -0.442
   51   2HB   ASP   7          2HB       ASP   7  -4.531   9.062  -1.166
   52    H    SER   8           H        SER   8  -4.940   9.230   2.681
   53    HA   SER   8           HA       SER   8  -2.376   9.466   3.934
   54   1HB   SER   8          1HB       SER   8  -4.013  11.345   3.954
   55   2HB   SER   8          2HB       SER   8  -5.147  10.356   4.853
   56    HG   SER   8           HG       SER   8  -3.455  10.189   6.552
   57    H    GLY   9           H        GLY   9  -3.540   6.752   3.543
   58   1HA   GLY   9          1HA       GLY   9  -3.032   5.667   6.095
   59   2HA   GLY   9          2HA       GLY   9  -4.764   5.743   5.840
   60    H    TYR  10           H        TYR  10  -1.786   4.879   3.926
   61    HA   TYR  10           HA       TYR  10  -3.222   3.060   2.287
   62   1HB   TYR  10          1HB       TYR  10  -0.982   4.429   1.962
   63   2HB   TYR  10          2HB       TYR  10  -0.221   3.194   2.944
   64    HD1  TYR  10           1HD      TYR  10  -0.909   4.183  -0.346
   65    HD2  TYR  10           2HD      TYR  10  -0.707   0.685   2.109
   66    HE1  TYR  10           1HE      TYR  10  -0.560   2.744  -2.413
   67    HE2  TYR  10           2HE      TYR  10  -0.359  -0.742   0.034
   68    HH   TYR  10           HH       TYR  10  -0.353   0.743  -3.195
   69    H    GLU  11           H        GLU  11  -3.542   0.870   2.469
   70    HA   GLU  11           HA       GLU  11  -2.175  -0.426   4.688
   71   1HB   GLU  11          1HB       GLU  11  -4.956  -1.346   4.156
   72   2HB   GLU  11          2HB       GLU  11  -4.113  -1.156   5.681
   73   1HG   GLU  11          1HG       GLU  11  -5.549   0.633   5.910
   74   2HG   GLU  11          2HG       GLU  11  -4.296   1.463   5.009
   75    H    VAL  12           H        VAL  12  -3.354  -3.013   4.334
   76    HA   VAL  12           HA       VAL  12  -1.560  -3.822   2.292
   77    HB   VAL  12           HB       VAL  12  -1.881  -5.003   4.419
   78   1HG1  VAL  12          1HG1      VAL  12  -4.517  -6.042   3.365
   79   2HG1  VAL  12          2HG1      VAL  12  -3.835  -6.179   5.003
   80   3HG1  VAL  12          3HG1      VAL  12  -4.422  -4.606   4.412
   81   1HG2  VAL  12          1HG2      VAL  12  -2.601  -6.684   1.993
   82   2HG2  VAL  12          2HG2      VAL  12  -0.959  -6.188   2.468
   83   3HG2  VAL  12          3HG2      VAL  12  -1.897  -7.280   3.516
   84    H    HIS  13           H        HIS  13  -5.150  -3.758   2.683
   85    HA   HIS  13           HA       HIS  13  -5.654  -5.181   0.327
   86   1HB   HIS  13          1HB       HIS  13  -7.933  -4.618   0.675
   87   2HB   HIS  13          2HB       HIS  13  -7.217  -4.883   2.252
   88    HD1  HIS  13           1HD      HIS  13  -8.607  -3.357   3.705
   89    HD2  HIS  13           2HD      HIS  13  -7.132  -1.425   0.286
   90    HE1  HIS  13           1HE      HIS  13  -9.193  -0.888   3.970
   91    H    HIS  14           H        HIS  14  -4.336  -2.074   0.812
   92    HA   HIS  14           HA       HIS  14  -5.722  -0.931  -1.474
   93   1HB   HIS  14          1HB       HIS  14  -5.124   0.114   0.971
   94   2HB   HIS  14          2HB       HIS  14  -3.758   0.689   0.037
   95    HD2  HIS  14           2HD      HIS  14  -4.688   2.112  -2.458
   96    HE1  HIS  14           1HE      HIS  14  -8.220   3.433  -0.486
   97    HE2  HIS  14           2HE      HIS  14  -6.622   3.770  -2.493
   98    H    GLN  15           H        GLN  15  -3.505  -3.104  -1.452
   99    HA   GLN  15           HA       GLN  15  -1.161  -2.039  -2.366
  100   1HB   GLN  15          1HB       GLN  15  -1.498  -4.425  -1.784
  101   2HB   GLN  15          2HB       GLN  15  -2.521  -4.643  -3.190
  102   1HG   GLN  15          1HG       GLN  15  -0.265  -5.441  -3.714
  103   2HG   GLN  15          2HG       GLN  15  -0.606  -4.019  -4.679
  104   1HE2  GLN  15          1HE2      GLN  15   0.486  -2.139  -4.359
  105   2HE2  GLN  15          2HE2      GLN  15   1.869  -1.974  -3.329
  106    H    LYS  16           H        LYS  16  -4.265  -2.602  -4.054
  107    HA   LYS  16           HA       LYS  16  -3.090  -1.884  -6.600
  108   1HB   LYS  16          1HB       LYS  16  -4.823  -3.711  -6.275
  109   2HB   LYS  16          2HB       LYS  16  -5.995  -2.448  -5.957
  110   1HG   LYS  16          1HG       LYS  16  -5.064  -1.419  -8.236
  111   2HG   LYS  16          2HG       LYS  16  -4.519  -3.059  -8.527
  112   1HD   LYS  16          1HD       LYS  16  -6.734  -2.828  -9.503
  113   2HD   LYS  16          2HD       LYS  16  -6.871  -3.880  -8.108
  114   1HE   LYS  16          1HE       LYS  16  -8.699  -2.184  -8.163
  115   2HE   LYS  16          2HE       LYS  16  -7.714  -2.023  -6.723
  116   1HZ   LYS  16          1HZ       LYS  16  -6.576  -0.214  -7.699
  117   2HZ   LYS  16          2HZ       LYS  16  -7.274  -0.440  -9.157
  118   3HZ   LYS  16          3HZ       LYS  16  -8.171   0.074  -7.894
  119   1HN   NH2  17          1HN       NH2  17  -3.577   1.502  -5.276
  120   2HN   NH2  17          2HN       NH2  17  -2.533   0.114  -5.012
  Start of MODEL   10
    1   1H    ACE   0          1H        ACE   0 -13.188  11.420  -6.067
    2   2H    ACE   0          2H        ACE   0 -12.932  12.336  -4.562
    3   3H    ACE   0          3H        ACE   0 -14.042  10.944  -4.579
    4    H    ASP   1           H        ASP   1 -10.648  11.630  -5.645
    5    HA   ASP   1           HA       ASP   1  -8.817  10.373  -5.482
    6   1HB   ASP   1          1HB       ASP   1  -9.980   9.598  -2.752
    7   2HB   ASP   1          2HB       ASP   1  -8.292   9.867  -3.136
    8    H    ALA   2           H        ALA   2 -10.612   8.950  -6.953
    9    HA   ALA   2           HA       ALA   2 -11.377   6.487  -5.860
   10   1HB   ALA   2          1HB       ALA   2 -12.381   7.489  -7.872
   11   2HB   ALA   2          2HB       ALA   2 -10.837   7.318  -8.741
   12   3HB   ALA   2          3HB       ALA   2 -11.737   5.869  -8.232
   13    H    GLU   3           H        GLU   3  -8.333   7.730  -7.182
   14    HA   GLU   3           HA       GLU   3  -7.206   5.247  -7.765
   15   1HB   GLU   3          1HB       GLU   3  -6.430   8.018  -7.823
   16   2HB   GLU   3          2HB       GLU   3  -5.169   7.133  -6.988
   17   1HG   GLU   3          1HG       GLU   3  -6.330   6.298  -9.687
   18   2HG   GLU   3          2HG       GLU   3  -4.871   7.252  -9.507
   19    H    PHE   4           H        PHE   4  -7.261   7.314  -4.815
   20    HA   PHE   4           HA       PHE   4  -6.539   4.984  -3.260
   21   1HB   PHE   4          1HB       PHE   4  -4.939   7.562  -3.612
   22   2HB   PHE   4          2HB       PHE   4  -4.871   6.734  -2.068
   23    HD1  PHE   4           1HD      PHE   4  -3.464   6.954  -5.296
   24    HD2  PHE   4           2HD      PHE   4  -4.236   4.202  -2.160
   25    HE1  PHE   4           1HE      PHE   4  -1.677   5.435  -6.190
   26    HE2  PHE   4           2HE      PHE   4  -2.450   2.682  -3.054
   27    HZ   PHE   4           HZ       PHE   4  -1.191   3.317  -5.058
   28    H    ARG   5           H        ARG   5  -8.707   5.155  -2.443
   29    HA   ARG   5           HA       ARG   5  -9.764   7.515  -1.494
   30   1HB   ARG   5          1HB       ARG   5 -10.946   5.264  -1.969
   31   2HB   ARG   5          2HB       ARG   5 -10.383   4.732  -0.397
   32   1HG   ARG   5          1HG       ARG   5 -12.579   5.579   0.004
   33   2HG   ARG   5          2HG       ARG   5 -11.506   6.838   0.581
   34   1HD   ARG   5          1HD       ARG   5 -12.334   6.997  -2.306
   35   2HD   ARG   5          2HD       ARG   5 -13.573   7.334  -1.114
   36    HE   ARG   5           HE       ARG   5 -11.333   9.037  -1.779
   37   1HH1  ARG   5          1HH1      ARG   5 -13.412   8.076   0.892
   38   2HH1  ARG   5          2HH1      ARG   5 -13.142   9.530   1.793
   39   1HH2  ARG   5          2HH2      ARG   5 -11.008  10.974  -0.608
   40   2HH2  ARG   5          1HH2      ARG   5 -11.717  11.164   0.960
   41    H    HIS   6           H        HIS   6  -7.400   5.281  -0.151
   42    HA   HIS   6           HA       HIS   6  -7.494   6.798   2.354
   43   1HB   HIS   6          1HB       HIS   6  -6.558   3.936   2.152
   44   2HB   HIS   6          2HB       HIS   6  -6.926   4.861   3.595
   45    HD2  HIS   6           2HD      HIS   6  -9.973   5.871   2.820
   46    HE1  HIS   6           1HE      HIS   6 -10.788   1.726   2.305
   47    HE2  HIS   6           2HE      HIS   6 -11.783   4.080   2.708
   48    H    ASP   7           H        ASP   7  -6.093   8.065   0.543
   49    HA   ASP   7           HA       ASP   7  -3.552   7.070   0.024
   50   1HB   ASP   7          1HB       ASP   7  -3.013   9.424  -0.584
   51   2HB   ASP   7          2HB       ASP   7  -4.541   8.909  -1.271
   52    H    SER   8           H        SER   8  -4.970   9.184   2.591
   53    HA   SER   8           HA       SER   8  -2.417   9.500   3.844
   54   1HB   SER   8          1HB       SER   8  -4.100  11.334   3.847
   55   2HB   SER   8          2HB       SER   8  -5.213  10.323   4.748
   56    HG   SER   8           HG       SER   8  -3.482  10.202   6.440
   57    H    GLY   9           H        GLY   9  -3.706   6.764   3.469
   58   1HA   GLY   9          1HA       GLY   9  -3.114   5.720   6.053
   59   2HA   GLY   9          2HA       GLY   9  -4.842   5.741   5.763
   60    H    TYR  10           H        TYR  10  -1.784   4.912   3.967
   61    HA   TYR  10           HA       TYR  10  -3.113   3.093   2.255
   62   1HB   TYR  10          1HB       TYR  10  -0.853   4.444   2.067
   63   2HB   TYR  10          2HB       TYR  10  -0.161   3.218   3.110
   64    HD1  TYR  10           1HD      TYR  10  -0.650   4.175  -0.231
   65    HD2  TYR  10           2HD      TYR  10  -0.568   0.704   2.270
   66    HE1  TYR  10           1HE      TYR  10  -0.165   2.717  -2.257
   67    HE2  TYR  10           2HE      TYR  10  -0.083  -0.741   0.236
   68    HH   TYR  10           HH       TYR  10   0.504  -0.731  -1.878
   69    H    GLU  11           H        GLU  11  -3.475   0.910   2.420
   70    HA   GLU  11           HA       GLU  11  -2.232  -0.412   4.695
   71   1HB   GLU  11          1HB       GLU  11  -4.988  -1.308   4.017
   72   2HB   GLU  11          2HB       GLU  11  -4.222  -1.136   5.584
   73   1HG   GLU  11          1HG       GLU  11  -5.635   0.670   5.768
   74   2HG   GLU  11          2HG       GLU  11  -4.354   1.493   4.901
   75    H    VAL  12           H        VAL  12  -3.462  -2.981   4.240
   76    HA   VAL  12           HA       VAL  12  -1.578  -3.775   2.245
   77    HB   VAL  12           HB       VAL  12  -1.886  -4.939   4.386
   78   1HG1  VAL  12          1HG1      VAL  12  -4.498  -6.032   3.321
   79   2HG1  VAL  12          2HG1      VAL  12  -3.818  -6.164   4.961
   80   3HG1  VAL  12          3HG1      VAL  12  -4.429  -4.598   4.374
   81   1HG2  VAL  12          1HG2      VAL  12  -2.541  -6.643   1.957
   82   2HG2  VAL  12          2HG2      VAL  12  -0.916  -6.132   2.475
   83   3HG2  VAL  12          3HG2      VAL  12  -1.872  -7.232   3.497
   84    H    HIS  13           H        HIS  13  -5.162  -3.680   2.604
   85    HA   HIS  13           HA       HIS  13  -5.658  -5.202   0.303
   86   1HB   HIS  13          1HB       HIS  13  -7.941  -4.614   0.617
   87   2HB   HIS  13          2HB       HIS  13  -7.231  -4.846   2.202
   88    HD1  HIS  13           1HD      HIS  13  -8.613  -3.279   3.617
   89    HD2  HIS  13           2HD      HIS  13  -7.126  -1.436   0.154
   90    HE1  HIS  13           1HE      HIS  13  -9.188  -0.801   3.822
   91    H    HIS  14           H        HIS  14  -4.374  -2.060   0.700
   92    HA   HIS  14           HA       HIS  14  -5.652  -1.065  -1.718
   93   1HB   HIS  14          1HB       HIS  14  -5.130   0.121   0.716
   94   2HB   HIS  14          2HB       HIS  14  -3.810   0.714  -0.272
   95    HD2  HIS  14           2HD      HIS  14  -5.105   1.595  -3.004
   96    HE1  HIS  14           1HE      HIS  14  -8.240   3.407  -0.770
   97    HE2  HIS  14           2HE      HIS  14  -6.997   3.301  -3.037
   98    H    GLN  15           H        GLN  15  -3.260  -3.121  -1.211
   99    HA   GLN  15           HA       GLN  15  -1.099  -1.813  -2.480
  100   1HB   GLN  15          1HB       GLN  15  -0.813  -3.723  -0.904
  101   2HB   GLN  15          2HB       GLN  15  -1.629  -4.785  -2.034
  102   1HG   GLN  15          1HG       GLN  15   0.854  -4.972  -2.208
  103   2HG   GLN  15          2HG       GLN  15   0.132  -4.446  -3.716
  104   1HE2  GLN  15          1HE2      GLN  15   1.647  -3.236  -4.614
  105   2HE2  GLN  15          2HE2      GLN  15   2.411  -1.848  -3.913
  106    H    LYS  16           H        LYS  16  -0.411  -1.927  -4.654
  107    HA   LYS  16           HA       LYS  16  -2.364  -3.163  -6.469
  108   1HB   LYS  16          1HB       LYS  16  -0.734  -0.638  -6.876
  109   2HB   LYS  16          2HB       LYS  16  -1.766  -1.380  -8.081
  110   1HG   LYS  16          1HG       LYS  16  -3.743  -1.093  -6.600
  111   2HG   LYS  16          2HG       LYS  16  -2.725  -0.413  -5.346
  112   1HD   LYS  16          1HD       LYS  16  -2.049   1.419  -6.985
  113   2HD   LYS  16          2HD       LYS  16  -3.226   0.778  -8.113
  114   1HE   LYS  16          1HE       LYS  16  -5.060   1.193  -6.518
  115   2HE   LYS  16          2HE       LYS  16  -3.922   1.687  -5.280
  116   1HZ   LYS  16          1HZ       LYS  16  -4.434   3.055  -7.827
  117   2HZ   LYS  16          2HZ       LYS  16  -4.782   3.602  -6.328
  118   3HZ   LYS  16          3HZ       LYS  16  -3.226   3.469  -6.808
  119   1HN   NH2  17          1HN       NH2  17   0.200  -4.475  -8.591
  120   2HN   NH2  17          2HN       NH2  17  -1.399  -3.748  -8.592
  Start of MODEL   11
    1   1H    ACE   0          1H        ACE   0  -9.545  12.623  -6.783
    2   2H    ACE   0          2H        ACE   0 -11.294  12.927  -6.904
    3   3H    ACE   0          3H        ACE   0 -10.246  13.190  -8.318
    4    H    ASP   1           H        ASP   1  -8.804  11.113  -8.809
    5    HA   ASP   1           HA       ASP   1 -10.589   9.178  -9.699
    6   1HB   ASP   1          1HB       ASP   1  -7.595   8.966  -9.014
    7   2HB   ASP   1          2HB       ASP   1  -8.432   7.993 -10.207
    8    H    ALA   2           H        ALA   2 -10.760   6.885  -9.119
    9    HA   ALA   2           HA       ALA   2 -10.870   6.615  -6.241
   10   1HB   ALA   2          1HB       ALA   2 -12.152   4.585  -6.763
   11   2HB   ALA   2          2HB       ALA   2 -12.777   5.969  -7.691
   12   3HB   ALA   2          3HB       ALA   2 -11.748   4.756  -8.489
   13    H    GLU   3           H        GLU   3  -8.259   6.711  -7.862
   14    HA   GLU   3           HA       GLU   3  -7.219   4.127  -7.880
   15   1HB   GLU   3          1HB       GLU   3  -6.346   6.772  -8.530
   16   2HB   GLU   3          2HB       GLU   3  -5.153   6.111  -7.429
   17   1HG   GLU   3          1HG       GLU   3  -6.173   4.642  -9.905
   18   2HG   GLU   3          2HG       GLU   3  -4.712   5.609  -9.881
   19    H    PHE   4           H        PHE   4  -7.314   6.737  -5.408
   20    HA   PHE   4           HA       PHE   4  -6.698   4.739  -3.404
   21   1HB   PHE   4          1HB       PHE   4  -5.086   7.233  -4.130
   22   2HB   PHE   4          2HB       PHE   4  -5.086   6.674  -2.470
   23    HD1  PHE   4           1HD      PHE   4  -3.509   6.391  -5.604
   24    HD2  PHE   4           2HD      PHE   4  -4.464   4.148  -2.131
   25    HE1  PHE   4           1HE      PHE   4  -1.678   4.763  -6.152
   26    HE2  PHE   4           2HE      PHE   4  -2.634   2.520  -2.678
   27    HZ   PHE   4           HZ       PHE   4  -1.263   2.847  -4.682
   28    H    ARG   5           H        ARG   5  -8.320   4.936  -1.940
   29    HA   ARG   5           HA       ARG   5  -9.456   7.577  -1.607
   30   1HB   ARG   5          1HB       ARG   5 -10.408   4.756  -1.045
   31   2HB   ARG   5          2HB       ARG   5 -11.126   6.075  -0.141
   32   1HG   ARG   5          1HG       ARG   5 -10.932   6.117  -3.183
   33   2HG   ARG   5          2HG       ARG   5 -12.295   5.399  -2.348
   34   1HD   ARG   5          1HD       ARG   5 -12.909   7.512  -1.327
   35   2HD   ARG   5          2HD       ARG   5 -11.393   8.259  -1.791
   36    HE   ARG   5           HE       ARG   5 -13.737   7.855  -3.503
   37   1HH1  ARG   5          2HH2      ARG   5 -10.259   8.399  -3.456
   38   2HH1  ARG   5          1HH2      ARG   5 -10.196   8.935  -5.103
   39   1HH2  ARG   5          1HH1      ARG   5 -13.675   8.739  -5.610
   40   2HH2  ARG   5          2HH1      ARG   5 -12.181   9.339  -6.251
   41    H    HIS   6           H        HIS   6  -7.289   5.301  -0.146
   42    HA   HIS   6           HA       HIS   6  -7.484   6.777   2.379
   43   1HB   HIS   6          1HB       HIS   6  -6.537   3.918   2.098
   44   2HB   HIS   6          2HB       HIS   6  -6.854   4.802   3.578
   45    HD2  HIS   6           2HD      HIS   6  -9.913   5.913   2.627
   46    HE1  HIS   6           1HE      HIS   6 -10.790   1.751   2.495
   47    HE2  HIS   6           2HE      HIS   6 -11.751   4.148   2.646
   48    H    ASP   7           H        ASP   7  -6.045   8.135   0.692
   49    HA   ASP   7           HA       ASP   7  -3.488   7.155   0.177
   50   1HB   ASP   7          1HB       ASP   7  -2.960   9.538  -0.369
   51   2HB   ASP   7          2HB       ASP   7  -4.444   8.993  -1.124
   52    H    SER   8           H        SER   8  -4.978   9.185   2.764
   53    HA   SER   8           HA       SER   8  -2.446   9.560   4.044
   54   1HB   SER   8          1HB       SER   8  -4.194  11.333   4.072
   55   2HB   SER   8          2HB       SER   8  -5.275  10.265   4.944
   56    HG   SER   8           HG       SER   8  -3.572  10.175   6.653
   57    H    GLY   9           H        GLY   9  -3.713   6.795   3.602
   58   1HA   GLY   9          1HA       GLY   9  -3.027   5.694   6.136
   59   2HA   GLY   9          2HA       GLY   9  -4.764   5.704   5.909
   60    H    TYR  10           H        TYR  10  -1.731   4.892   4.071
   61    HA   TYR  10           HA       TYR  10  -3.104   3.124   2.323
   62   1HB   TYR  10          1HB       TYR  10  -0.843   4.492   2.137
   63   2HB   TYR  10          2HB       TYR  10  -0.133   3.216   3.107
   64    HD1  TYR  10           1HD      TYR  10  -0.631   4.328  -0.166
   65    HD2  TYR  10           2HD      TYR  10  -0.652   0.738   2.160
   66    HE1  TYR  10           1HE      TYR  10  -0.211   2.957  -2.265
   67    HE2  TYR  10           2HE      TYR  10  -0.231  -0.621   0.053
   68    HH   TYR  10           HH       TYR  10   0.376  -0.514  -2.063
   69    H    GLU  11           H        GLU  11  -3.483   0.947   2.469
   70    HA   GLU  11           HA       GLU  11  -2.173  -0.423   4.679
   71   1HB   GLU  11          1HB       GLU  11  -4.940  -1.320   4.064
   72   2HB   GLU  11          2HB       GLU  11  -4.138  -1.148   5.613
   73   1HG   GLU  11          1HG       GLU  11  -5.560   0.646   5.838
   74   2HG   GLU  11          2HG       GLU  11  -4.307   1.482   4.943
   75    H    VAL  12           H        VAL  12  -3.361  -2.990   4.226
   76    HA   VAL  12           HA       VAL  12  -1.539  -3.728   2.161
   77    HB   VAL  12           HB       VAL  12  -1.799  -4.936   4.288
   78   1HG1  VAL  12          1HG1      VAL  12  -4.412  -6.039   3.237
   79   2HG1  VAL  12          2HG1      VAL  12  -3.707  -6.198   4.864
   80   3HG1  VAL  12          3HG1      VAL  12  -4.346  -4.628   4.320
   81   1HG2  VAL  12          1HG2      VAL  12  -2.470  -6.598   1.836
   82   2HG2  VAL  12          2HG2      VAL  12  -0.844  -6.072   2.335
   83   3HG2  VAL  12          3HG2      VAL  12  -1.764  -7.207   3.352
   84    H    HIS  13           H        HIS  13  -5.118  -3.695   2.608
   85    HA   HIS  13           HA       HIS  13  -5.646  -5.199   0.309
   86   1HB   HIS  13          1HB       HIS  13  -7.932  -4.631   0.674
   87   2HB   HIS  13          2HB       HIS  13  -7.183  -4.884   2.238
   88    HD1  HIS  13           1HD      HIS  13  -8.521  -3.347   3.722
   89    HD2  HIS  13           2HD      HIS  13  -7.176  -1.444   0.234
   90    HE1  HIS  13           1HE      HIS  13  -9.116  -0.880   3.979
   91    H    HIS  14           H        HIS  14  -4.427  -2.021   0.701
   92    HA   HIS  14           HA       HIS  14  -5.799  -1.032  -1.664
   93   1HB   HIS  14          1HB       HIS  14  -5.188   0.135   0.763
   94   2HB   HIS  14          2HB       HIS  14  -3.929   0.766  -0.281
   95    HD2  HIS  14           2HD      HIS  14  -5.399   1.616  -2.948
   96    HE1  HIS  14           1HE      HIS  14  -8.412   3.395  -0.526
   97    HE2  HIS  14           2HE      HIS  14  -7.311   3.299  -2.866
   98    H    GLN  15           H        GLN  15  -3.239  -2.974  -1.131
   99    HA   GLN  15           HA       GLN  15  -1.226  -1.658  -2.585
  100   1HB   GLN  15          1HB       GLN  15  -0.790  -3.527  -1.002
  101   2HB   GLN  15          2HB       GLN  15  -1.655  -4.631  -2.051
  102   1HG   GLN  15          1HG       GLN  15   0.807  -4.782  -2.396
  103   2HG   GLN  15          2HG       GLN  15  -0.018  -4.282  -3.859
  104   1HE2  GLN  15          2HE2      GLN  15   1.481  -3.103  -4.846
  105   2HE2  GLN  15          1HE2      GLN  15   2.236  -1.676  -4.219
  106    H    LYS  16           H        LYS  16  -4.112  -3.508  -3.426
  107    HA   LYS  16           HA       LYS  16  -5.005  -4.119  -5.351
  108   1HB   LYS  16          1HB       LYS  16  -3.340  -1.823  -6.425
  109   2HB   LYS  16          2HB       LYS  16  -4.627  -2.620  -7.306
  110   1HG   LYS  16          1HG       LYS  16  -6.298  -1.914  -5.702
  111   2HG   LYS  16          2HG       LYS  16  -5.081  -1.407  -4.548
  112   1HD   LYS  16          1HD       LYS  16  -5.375  -0.140  -7.309
  113   2HD   LYS  16          2HD       LYS  16  -6.197   0.475  -5.888
  114   1HE   LYS  16          1HE       LYS  16  -3.929   0.684  -4.747
  115   2HE   LYS  16          2HE       LYS  16  -3.174   0.228  -6.261
  116   1HZ   LYS  16          1HZ       LYS  16  -3.282   2.581  -6.092
  117   2HZ   LYS  16          2HZ       LYS  16  -4.303   2.123  -7.282
  118   3HZ   LYS  16          3HZ       LYS  16  -4.894   2.570  -5.827
  119   1HN   NH2  17          1HN       NH2  17  -1.987  -6.289  -5.805
  120   2HN   NH2  17          2HN       NH2  17  -2.853  -5.612  -4.436
  Start of MODEL   12
    1   1H    ACE   0          1H        ACE   0  -7.397   9.922  -8.998
    2   2H    ACE   0          2H        ACE   0  -5.848   9.124  -8.632
    3   3H    ACE   0          3H        ACE   0  -6.200  10.735  -7.962
    4    H    ASP   1           H        ASP   1  -8.418  10.795  -6.704
    5    HA   ASP   1           HA       ASP   1  -8.049   9.139  -4.481
    6   1HB   ASP   1          1HB       ASP   1 -10.593  10.564  -5.457
    7   2HB   ASP   1          2HB       ASP   1 -10.151  10.267  -3.787
    8    H    ALA   2           H        ALA   2  -9.660   8.597  -7.532
    9    HA   ALA   2           HA       ALA   2 -11.673   6.854  -6.772
   10   1HB   ALA   2          1HB       ALA   2 -11.489   7.732  -9.023
   11   2HB   ALA   2          2HB       ALA   2  -9.901   6.958  -9.245
   12   3HB   ALA   2          3HB       ALA   2 -11.367   5.958  -9.106
   13    H    GLU   3           H        GLU   3  -8.143   6.341  -7.270
   14    HA   GLU   3           HA       GLU   3  -8.510   3.568  -6.538
   15   1HB   GLU   3          1HB       GLU   3  -6.147   5.153  -7.612
   16   2HB   GLU   3          2HB       GLU   3  -5.967   3.512  -7.024
   17   1HG   GLU   3          1HG       GLU   3  -8.159   4.082  -9.023
   18   2HG   GLU   3          2HG       GLU   3  -6.506   4.011  -9.601
   19    H    PHE   4           H        PHE   4  -6.722   6.543  -5.498
   20    HA   PHE   4           HA       PHE   4  -5.859   5.198  -3.092
   21   1HB   PHE   4          1HB       PHE   4  -5.522   7.914  -4.456
   22   2HB   PHE   4          2HB       PHE   4  -5.008   7.725  -2.792
   23    HD1  PHE   4           1HD      PHE   4  -4.254   6.976  -6.257
   24    HD2  PHE   4           2HD      PHE   4  -3.159   6.172  -2.237
   25    HE1  PHE   4           1HE      PHE   4  -2.057   6.051  -7.041
   26    HE2  PHE   4           2HE      PHE   4  -0.961   5.247  -3.021
   27    HZ   PHE   4           HZ       PHE   4  -0.436   5.197  -5.413
   28    H    ARG   5           H        ARG   5  -8.231   4.851  -2.443
   29    HA   ARG   5           HA       ARG   5  -9.704   7.122  -1.711
   30   1HB   ARG   5          1HB       ARG   5 -10.366   4.534  -2.117
   31   2HB   ARG   5          2HB       ARG   5 -10.168   4.451  -0.378
   32   1HG   ARG   5          1HG       ARG   5 -12.495   4.970  -0.813
   33   2HG   ARG   5          2HG       ARG   5 -11.755   6.414  -0.150
   34   1HD   ARG   5          1HD       ARG   5 -13.202   6.911  -2.139
   35   2HD   ARG   5          2HD       ARG   5 -11.541   7.409  -2.385
   36    HE   ARG   5           HE       ARG   5 -11.326   5.800  -4.075
   37   1HH1  ARG   5          1HH2      ARG   5 -14.269   5.200  -2.245
   38   2HH1  ARG   5          2HH2      ARG   5 -14.769   3.871  -3.237
   39   1HH2  ARG   5          2HH1      ARG   5 -11.972   4.029  -5.372
   40   2HH2  ARG   5          1HH1      ARG   5 -13.483   3.241  -5.064
   41    H    HIS   6           H        HIS   6  -7.173   5.180  -0.207
   42    HA   HIS   6           HA       HIS   6  -7.512   6.772   2.227
   43   1HB   HIS   6          1HB       HIS   6  -6.518   3.914   2.164
   44   2HB   HIS   6          2HB       HIS   6  -6.834   4.900   3.577
   45    HD2  HIS   6           2HD      HIS   6  -9.897   5.916   2.781
   46    HE1  HIS   6           1HE      HIS   6 -10.759   1.754   2.579
   47    HE2  HIS   6           2HE      HIS   6 -11.725   4.141   2.829
   48    H    ASP   7           H        ASP   7  -6.068   8.106   0.600
   49    HA   ASP   7           HA       ASP   7  -3.500   7.178   0.087
   50   1HB   ASP   7          1HB       ASP   7  -2.999   9.569  -0.421
   51   2HB   ASP   7          2HB       ASP   7  -4.491   9.035  -1.169
   52    H    SER   8           H        SER   8  -4.990   9.199   2.691
   53    HA   SER   8           HA       SER   8  -2.446   9.503   3.980
   54   1HB   SER   8          1HB       SER   8  -4.109  11.360   3.944
   55   2HB   SER   8          2HB       SER   8  -5.242  10.369   4.842
   56    HG   SER   8           HG       SER   8  -3.558  10.246   6.561
   57    H    GLY   9           H        GLY   9  -3.469   6.768   3.613
   58   1HA   GLY   9          1HA       GLY   9  -3.010   5.702   6.155
   59   2HA   GLY   9          2HA       GLY   9  -4.745   5.786   5.923
   60    H    TYR  10           H        TYR  10  -1.809   4.907   3.952
   61    HA   TYR  10           HA       TYR  10  -3.283   3.087   2.352
   62   1HB   TYR  10          1HB       TYR  10  -1.072   4.434   1.927
   63   2HB   TYR  10          2HB       TYR  10  -0.270   3.267   2.960
   64    HD1  TYR  10           1HD      TYR  10  -1.118   4.059  -0.371
   65    HD2  TYR  10           2HD      TYR  10  -0.608   0.725   2.261
   66    HE1  TYR  10           1HE      TYR  10  -0.760   2.528  -2.369
   67    HE2  TYR  10           2HE      TYR  10  -0.251  -0.795   0.254
   68    HH   TYR  10           HH       TYR  10  -0.554   0.471  -3.043
   69    H    GLU  11           H        GLU  11  -3.550   0.878   2.504
   70    HA   GLU  11           HA       GLU  11  -2.177  -0.403   4.727
   71   1HB   GLU  11          1HB       GLU  11  -4.947  -1.353   4.198
   72   2HB   GLU  11          2HB       GLU  11  -4.107  -1.148   5.722
   73   1HG   GLU  11          1HG       GLU  11  -5.578   0.618   5.938
   74   2HG   GLU  11          2HG       GLU  11  -4.319   1.464   5.060
   75    H    VAL  12           H        VAL  12  -3.323  -3.002   4.375
   76    HA   VAL  12           HA       VAL  12  -1.510  -3.793   2.347
   77    HB   VAL  12           HB       VAL  12  -1.850  -4.983   4.466
   78   1HG1  VAL  12          1HG1      VAL  12  -4.463  -6.045   3.381
   79   2HG1  VAL  12          2HG1      VAL  12  -3.804  -6.162   5.030
   80   3HG1  VAL  12          3HG1      VAL  12  -4.398  -4.600   4.419
   81   1HG2  VAL  12          1HG2      VAL  12  -2.519  -6.646   2.012
   82   2HG2  VAL  12          2HG2      VAL  12  -0.889  -6.166   2.544
   83   3HG2  VAL  12          3HG2      VAL  12  -1.865  -7.264   3.548
   84    H    HIS  13           H        HIS  13  -5.105  -3.744   2.689
   85    HA   HIS  13           HA       HIS  13  -5.567  -5.178   0.329
   86   1HB   HIS  13          1HB       HIS  13  -7.856  -4.632   0.647
   87   2HB   HIS  13          2HB       HIS  13  -7.157  -4.896   2.232
   88    HD1  HIS  13           1HD      HIS  13  -8.572  -3.385   3.674
   89    HD2  HIS  13           2HD      HIS  13  -7.081  -1.433   0.274
   90    HE1  HIS  13           1HE      HIS  13  -9.182  -0.921   3.939
   91    H    HIS  14           H        HIS  14  -4.290  -2.053   0.829
   92    HA   HIS  14           HA       HIS  14  -5.740  -0.864  -1.377
   93   1HB   HIS  14          1HB       HIS  14  -5.007   0.136   1.020
   94   2HB   HIS  14          2HB       HIS  14  -3.617   0.633   0.074
   95    HD2  HIS  14           2HD      HIS  14  -4.304   2.356  -2.196
   96    HE1  HIS  14           1HE      HIS  14  -8.024   3.523  -0.492
   97    HE2  HIS  14           2HE      HIS  14  -6.218   4.037  -2.272
   98    H    GLN  15           H        GLN  15  -3.546  -3.088  -1.500
   99    HA   GLN  15           HA       GLN  15  -1.307  -2.018  -2.679
  100   1HB   GLN  15          1HB       GLN  15  -2.706  -4.679  -2.762
  101   2HB   GLN  15          2HB       GLN  15  -1.446  -4.392  -3.946
  102   1HG   GLN  15          1HG       GLN  15  -0.924  -3.751  -1.030
  103   2HG   GLN  15          2HG       GLN  15  -0.831  -5.413  -1.577
  104   1HE2  GLN  15          1HE2      GLN  15   0.473  -2.186  -1.876
  105   2HE2  GLN  15          2HE2      GLN  15   1.977  -2.595  -2.631
  106    H    LYS  16           H        LYS  16  -4.577  -2.626  -3.961
  107    HA   LYS  16           HA       LYS  16  -3.789  -1.126  -6.334
  108   1HB   LYS  16          1HB       LYS  16  -4.039  -3.860  -6.466
  109   2HB   LYS  16          2HB       LYS  16  -5.655  -3.338  -6.895
  110   1HG   LYS  16          1HG       LYS  16  -3.083  -2.321  -8.195
  111   2HG   LYS  16          2HG       LYS  16  -4.156  -3.519  -8.891
  112   1HD   LYS  16          1HD       LYS  16  -5.026  -0.685  -8.154
  113   2HD   LYS  16          2HD       LYS  16  -4.515  -1.160  -9.762
  114   1HE   LYS  16          1HE       LYS  16  -6.452  -2.370 -10.180
  115   2HE   LYS  16          2HE       LYS  16  -6.632  -2.874  -8.512
  116   1HZ   LYS  16          1HZ       LYS  16  -8.268  -1.219  -9.299
  117   2HZ   LYS  16          2HZ       LYS  16  -7.470  -0.766  -7.948
  118   3HZ   LYS  16          3HZ       LYS  16  -7.073  -0.110  -9.390
  119   1HN   NH2  17          1HN       NH2  17  -6.589   0.364  -4.459
  120   2HN   NH2  17          2HN       NH2  17  -4.882   0.029  -4.216
  Start of MODEL   13
    1   1H    ACE   0          1H        ACE   0  -6.217  13.637  -2.893
    2   2H    ACE   0          2H        ACE   0  -4.758  14.102  -3.801
    3   3H    ACE   0          3H        ACE   0  -4.809  12.548  -2.935
    4    H    ASP   1           H        ASP   1  -6.948  11.224  -3.577
    5    HA   ASP   1           HA       ASP   1  -7.399  11.485  -6.445
    6   1HB   ASP   1          1HB       ASP   1  -5.405   9.962  -6.000
    7   2HB   ASP   1          2HB       ASP   1  -6.393   9.011  -4.908
    8    H    ALA   2           H        ALA   2  -9.015   9.570  -7.103
    9    HA   ALA   2           HA       ALA   2 -11.161   9.734  -5.136
   10   1HB   ALA   2          1HB       ALA   2 -12.572   9.030  -7.055
   11   2HB   ALA   2          2HB       ALA   2 -11.621  10.487  -7.428
   12   3HB   ALA   2          3HB       ALA   2 -11.113   8.905  -8.067
   13    H    GLU   3           H        GLU   3  -9.214   7.378  -7.057
   14    HA   GLU   3           HA       GLU   3 -10.597   5.160  -6.023
   15   1HB   GLU   3          1HB       GLU   3  -7.804   5.229  -7.243
   16   2HB   GLU   3          2HB       GLU   3  -8.858   3.834  -7.127
   17   1HG   GLU   3          1HG       GLU   3  -9.326   6.348  -8.792
   18   2HG   GLU   3          2HG       GLU   3  -9.009   4.732  -9.393
   19    H    PHE   4           H        PHE   4  -7.292   6.540  -5.377
   20    HA   PHE   4           HA       PHE   4  -7.010   4.876  -3.055
   21   1HB   PHE   4          1HB       PHE   4  -5.485   7.046  -4.555
   22   2HB   PHE   4          2HB       PHE   4  -4.971   6.664  -2.924
   23    HD1  PHE   4           1HD      PHE   4  -4.997   5.585  -6.373
   24    HD2  PHE   4           2HD      PHE   4  -4.153   4.369  -2.396
   25    HE1  PHE   4           1HE      PHE   4  -3.650   3.657  -7.249
   26    HE2  PHE   4           2HE      PHE   4  -2.805   2.441  -3.272
   27    HZ   PHE   4           HZ       PHE   4  -2.570   2.108  -5.688
   28    H    ARG   5           H        ARG   5  -9.216   5.886  -2.255
   29    HA   ARG   5           HA       ARG   5  -9.040   8.518  -1.275
   30   1HB   ARG   5          1HB       ARG   5 -11.044   6.434  -1.508
   31   2HB   ARG   5          2HB       ARG   5 -11.060   7.024   0.142
   32   1HG   ARG   5          1HG       ARG   5 -11.298   8.740  -2.375
   33   2HG   ARG   5          2HG       ARG   5 -12.602   8.347  -1.272
   34   1HD   ARG   5          1HD       ARG   5 -12.062  10.294  -0.205
   35   2HD   ARG   5          2HD       ARG   5 -10.711   9.403   0.468
   36    HE   ARG   5           HE       ARG   5 -10.535  11.033  -2.049
   37   1HH1  ARG   5          2HH2      ARG   5  -9.190   9.986   1.024
   38   2HH1  ARG   5          1HH2      ARG   5  -7.612  10.623   0.701
   39   1HH2  ARG   5          1HH1      ARG   5  -8.474  11.952  -2.445
   40   2HH2  ARG   5          2HH1      ARG   5  -7.186  11.698  -1.315
   41    H    HIS   6           H        HIS   6  -7.481   5.718  -0.326
   42    HA   HIS   6           HA       HIS   6  -7.432   6.598   2.468
   43   1HB   HIS   6          1HB       HIS   6  -6.552   3.910   1.394
   44   2HB   HIS   6          2HB       HIS   6  -6.733   4.379   3.072
   45    HD2  HIS   6           2HD      HIS   6  -9.845   5.761   2.479
   46    HE1  HIS   6           1HE      HIS   6 -10.799   1.685   1.713
   47    HE2  HIS   6           2HE      HIS   6 -11.711   4.035   2.296
   48    H    ASP   7           H        ASP   7  -6.081   8.121   0.509
   49    HA   ASP   7           HA       ASP   7  -3.494   7.231   0.053
   50   1HB   ASP   7          1HB       ASP   7  -3.134   9.874  -0.121
   51   2HB   ASP   7          2HB       ASP   7  -4.048   9.004  -1.337
   52    H    SER   8           H        SER   8  -5.085   9.121   2.669
   53    HA   SER   8           HA       SER   8  -2.559   9.594   3.952
   54   1HB   SER   8          1HB       SER   8  -4.329  11.341   3.954
   55   2HB   SER   8          2HB       SER   8  -5.408  10.262   4.815
   56    HG   SER   8           HG       SER   8  -3.728  10.201   6.548
   57    H    GLY   9           H        GLY   9  -3.523   6.799   3.528
   58   1HA   GLY   9          1HA       GLY   9  -2.881   5.689   6.003
   59   2HA   GLY   9          2HA       GLY   9  -4.629   5.741   5.900
   60    H    TYR  10           H        TYR  10  -1.741   4.835   3.885
   61    HA   TYR  10           HA       TYR  10  -3.242   3.097   2.225
   62   1HB   TYR  10          1HB       TYR  10  -0.890   4.366   2.024
   63   2HB   TYR  10          2HB       TYR  10  -0.251   2.981   2.886
   64    HD1  TYR  10           1HD      TYR  10  -0.863   4.325  -0.300
   65    HD2  TYR  10           2HD      TYR  10  -0.940   0.615   1.831
   66    HE1  TYR  10           1HE      TYR  10  -0.646   3.053  -2.490
   67    HE2  TYR  10           2HE      TYR  10  -0.722  -0.644  -0.366
   68    HH   TYR  10           HH       TYR  10  -0.520   1.126  -3.445
   69    H    GLU  11           H        GLU  11  -3.536   0.871   2.293
   70    HA   GLU  11           HA       GLU  11  -2.427  -0.440   4.644
   71   1HB   GLU  11          1HB       GLU  11  -5.134  -1.351   3.836
   72   2HB   GLU  11          2HB       GLU  11  -4.469  -1.102   5.439
   73   1HG   GLU  11          1HG       GLU  11  -5.905   0.696   5.449
   74   2HG   GLU  11          2HG       GLU  11  -4.573   1.492   4.635
   75    H    VAL  12           H        VAL  12  -3.543  -3.017   4.196
   76    HA   VAL  12           HA       VAL  12  -1.574  -3.795   2.282
   77    HB   VAL  12           HB       VAL  12  -1.859  -4.947   4.399
   78   1HG1  VAL  12          1HG1      VAL  12  -4.567  -5.866   3.379
   79   2HG1  VAL  12          2HG1      VAL  12  -3.811  -6.266   4.940
   80   3HG1  VAL  12          3HG1      VAL  12  -4.322  -4.595   4.602
   81   1HG2  VAL  12          1HG2      VAL  12  -2.619  -6.730   2.060
   82   2HG2  VAL  12          2HG2      VAL  12  -0.971  -6.189   2.461
   83   3HG2  VAL  12          3HG2      VAL  12  -1.857  -7.250   3.583
   84    H    HIS  13           H        HIS  13  -5.167  -3.776   2.503
   85    HA   HIS  13           HA       HIS  13  -5.554  -5.413   0.267
   86   1HB   HIS  13          1HB       HIS  13  -7.855  -4.834   0.457
   87   2HB   HIS  13          2HB       HIS  13  -7.206  -4.976   2.079
   88    HD1  HIS  13           1HD      HIS  13  -8.649  -3.351   3.359
   89    HD2  HIS  13           2HD      HIS  13  -7.059  -1.677  -0.143
   90    HE1  HIS  13           1HE      HIS  13  -9.256  -0.874   3.411
   91    H    HIS  14           H        HIS  14  -4.367  -2.207   0.556
   92    HA   HIS  14           HA       HIS  14  -5.553  -1.371  -1.962
   93   1HB   HIS  14          1HB       HIS  14  -5.089  -0.050   0.416
   94   2HB   HIS  14          2HB       HIS  14  -3.749   0.492  -0.575
   95    HD2  HIS  14           2HD      HIS  14  -5.009   1.185  -3.389
   96    HE1  HIS  14           1HE      HIS  14  -8.157   3.156  -1.313
   97    HE2  HIS  14           2HE      HIS  14  -6.892   2.893  -3.555
   98    H    GLN  15           H        GLN  15  -2.792  -2.977  -0.782
   99    HA   GLN  15           HA       GLN  15  -0.889  -1.838  -2.511
  100   1HB   GLN  15          1HB       GLN  15  -0.403  -3.159  -0.401
  101   2HB   GLN  15          2HB       GLN  15  -0.879  -4.615  -1.253
  102   1HG   GLN  15          1HG       GLN  15   0.897  -4.213  -2.959
  103   2HG   GLN  15          2HG       GLN  15   1.361  -2.734  -2.139
  104   1HE2  GLN  15          1HE2      GLN  15   2.425  -5.644  -2.659
  105   2HE2  GLN  15          2HE2      GLN  15   3.175  -6.077  -1.159
  106    H    LYS  16           H        LYS  16  -0.456  -2.249  -4.657
  107    HA   LYS  16           HA       LYS  16  -1.686  -4.634  -5.823
  108   1HB   LYS  16          1HB       LYS  16  -1.913  -1.815  -6.917
  109   2HB   LYS  16          2HB       LYS  16  -2.357  -3.264  -7.796
  110   1HG   LYS  16          1HG       LYS  16  -3.522  -2.627  -5.053
  111   2HG   LYS  16          2HG       LYS  16  -4.250  -2.025  -6.530
  112   1HD   LYS  16          1HD       LYS  16  -4.687  -4.262  -7.345
  113   2HD   LYS  16          2HD       LYS  16  -3.661  -4.987  -6.124
  114   1HE   LYS  16          1HE       LYS  16  -6.030  -3.314  -5.249
  115   2HE   LYS  16          2HE       LYS  16  -6.304  -4.952  -5.809
  116   1HZ   LYS  16          1HZ       LYS  16  -5.128  -5.810  -4.076
  117   2HZ   LYS  16          2HZ       LYS  16  -4.216  -4.476  -3.841
  118   3HZ   LYS  16          3HZ       LYS  16  -5.773  -4.496  -3.350
  119   1HN   NH2  17          1HN       NH2  17   0.971  -4.805  -8.206
  120   2HN   NH2  17          2HN       NH2  17  -0.741  -5.117  -7.971
  Start of MODEL   14
    1   1H    ACE   0          1H        ACE   0  -5.402  11.562  -3.655
    2   2H    ACE   0          2H        ACE   0  -4.961  10.554  -5.055
    3   3H    ACE   0          3H        ACE   0  -5.671   9.803  -3.605
    4    H    ASP   1           H        ASP   1  -6.889   9.132  -5.889
    5    HA   ASP   1           HA       ASP   1  -9.043  11.035  -6.343
    6   1HB   ASP   1          1HB       ASP   1  -9.468   9.530  -8.241
    7   2HB   ASP   1          2HB       ASP   1  -7.729   9.725  -8.141
    8    H    ALA   2           H        ALA   2 -10.926   8.869  -7.127
    9    HA   ALA   2           HA       ALA   2 -12.216   8.623  -4.625
   10   1HB   ALA   2          1HB       ALA   2 -13.421   8.862  -6.752
   11   2HB   ALA   2          2HB       ALA   2 -12.746   7.318  -7.325
   12   3HB   ALA   2          3HB       ALA   2 -13.877   7.339  -5.951
   13    H    GLU   3           H        GLU   3 -10.276   6.426  -6.717
   14    HA   GLU   3           HA       GLU   3 -10.855   4.139  -5.225
   15   1HB   GLU   3          1HB       GLU   3  -8.519   4.795  -7.073
   16   2HB   GLU   3          2HB       GLU   3  -8.838   3.194  -6.435
   17   1HG   GLU   3          1HG       GLU   3 -10.794   4.821  -8.128
   18   2HG   GLU   3          2HG       GLU   3  -9.787   3.520  -8.734
   19    H    PHE   4           H        PHE   4  -7.903   6.268  -5.325
   20    HA   PHE   4           HA       PHE   4  -6.886   4.952  -2.970
   21   1HB   PHE   4          1HB       PHE   4  -6.047   7.090  -4.974
   22   2HB   PHE   4          2HB       PHE   4  -5.170   6.992  -3.460
   23    HD1  PHE   4           1HD      PHE   4  -5.479   5.688  -6.753
   24    HD2  PHE   4           2HD      PHE   4  -4.136   4.714  -2.847
   25    HE1  PHE   4           1HE      PHE   4  -4.043   3.862  -7.703
   26    HE2  PHE   4           2HE      PHE   4  -2.700   2.887  -3.797
   27    HZ   PHE   4           HZ       PHE   4  -2.671   2.483  -6.213
   28    H    ARG   5           H        ARG   5  -9.303   6.027  -2.241
   29    HA   ARG   5           HA       ARG   5  -8.994   8.660  -1.295
   30   1HB   ARG   5          1HB       ARG   5 -11.077   6.632  -1.410
   31   2HB   ARG   5          2HB       ARG   5 -11.016   7.283   0.216
   32   1HG   ARG   5          1HG       ARG   5 -11.290   8.905  -2.359
   33   2HG   ARG   5          2HG       ARG   5 -12.559   8.611  -1.186
   34   1HD   ARG   5          1HD       ARG   5 -11.896  10.598  -0.263
   35   2HD   ARG   5          2HD       ARG   5 -10.591   9.666   0.442
   36    HE   ARG   5           HE       ARG   5 -10.344  11.119  -2.175
   37   1HH1  ARG   5          2HH2      ARG   5  -9.070  10.275   0.988
   38   2HH1  ARG   5          1HH2      ARG   5  -7.469  10.836   0.639
   39   1HH2  ARG   5          1HH1      ARG   5  -8.228  11.864  -2.643
   40   2HH2  ARG   5          2HH1      ARG   5  -6.981  11.728  -1.449
   41    H    HIS   6           H        HIS   6  -7.478   5.836  -0.388
   42    HA   HIS   6           HA       HIS   6  -7.412   6.621   2.432
   43   1HB   HIS   6          1HB       HIS   6  -6.517   3.989   1.233
   44   2HB   HIS   6          2HB       HIS   6  -6.686   4.380   2.933
   45    HD2  HIS   6           2HD      HIS   6  -9.809   5.767   2.446
   46    HE1  HIS   6           1HE      HIS   6 -10.752   1.733   1.471
   47    HE2  HIS   6           2HE      HIS   6 -11.669   4.044   2.190
   48    H    ASP   7           H        ASP   7  -6.064   8.202   0.476
   49    HA   ASP   7           HA       ASP   7  -3.435   7.340   0.122
   50   1HB   ASP   7          1HB       ASP   7  -3.060   9.883  -0.284
   51   2HB   ASP   7          2HB       ASP   7  -4.159   9.038  -1.356
   52    H    SER   8           H        SER   8  -5.232   8.832   2.759
   53    HA   SER   8           HA       SER   8  -2.813   9.777   4.019
   54   1HB   SER   8          1HB       SER   8  -5.681   9.927   5.041
   55   2HB   SER   8          2HB       SER   8  -4.305  10.822   5.655
   56    HG   SER   8           HG       SER   8  -5.206  11.048   2.917
   57    H    GLY   9           H        GLY   9  -3.622   6.828   3.557
   58   1HA   GLY   9          1HA       GLY   9  -2.599   5.740   5.902
   59   2HA   GLY   9          2HA       GLY   9  -4.345   5.702   6.051
   60    H    TYR  10           H        TYR  10  -1.599   4.745   3.914
   61    HA   TYR  10           HA       TYR  10  -3.205   3.093   2.252
   62   1HB   TYR  10          1HB       TYR  10  -0.767   4.272   2.093
   63   2HB   TYR  10          2HB       TYR  10  -0.220   2.775   2.821
   64    HD1  TYR  10           1HD      TYR  10  -0.797   4.420  -0.225
   65    HD2  TYR  10           2HD      TYR  10  -1.124   0.565   1.602
   66    HE1  TYR  10           1HE      TYR  10  -0.735   3.320  -2.517
   67    HE2  TYR  10           2HE      TYR  10  -1.061  -0.521  -0.695
   68    HH   TYR  10           HH       TYR  10  -1.479  -0.012  -2.937
   69    H    GLU  11           H        GLU  11  -3.510   0.851   2.268
   70    HA   GLU  11           HA       GLU  11  -2.508  -0.477   4.658
   71   1HB   GLU  11          1HB       GLU  11  -5.205  -1.331   3.760
   72   2HB   GLU  11          2HB       GLU  11  -4.592  -1.086   5.384
   73   1HG   GLU  11          1HG       GLU  11  -5.981   0.747   5.336
   74   2HG   GLU  11          2HG       GLU  11  -4.609   1.505   4.554
   75    H    VAL  12           H        VAL  12  -3.667  -3.031   4.180
   76    HA   VAL  12           HA       VAL  12  -1.645  -3.854   2.338
   77    HB   VAL  12           HB       VAL  12  -2.064  -4.955   4.489
   78   1HG1  VAL  12          1HG1      VAL  12  -4.578  -6.163   3.335
   79   2HG1  VAL  12          2HG1      VAL  12  -4.012  -6.143   5.022
   80   3HG1  VAL  12          3HG1      VAL  12  -4.622  -4.649   4.270
   81   1HG2  VAL  12          1HG2      VAL  12  -2.563  -6.756   2.095
   82   2HG2  VAL  12          2HG2      VAL  12  -0.975  -6.194   2.668
   83   3HG2  VAL  12          3HG2      VAL  12  -1.958  -7.272   3.687
   84    H    HIS  13           H        HIS  13  -5.243  -3.798   2.457
   85    HA   HIS  13           HA       HIS  13  -5.591  -5.419   0.206
   86   1HB   HIS  13          1HB       HIS  13  -7.882  -4.799   0.324
   87   2HB   HIS  13          2HB       HIS  13  -7.290  -4.939   1.968
   88    HD1  HIS  13           1HD      HIS  13  -8.763  -3.282   3.175
   89    HD2  HIS  13           2HD      HIS  13  -6.990  -1.658  -0.262
   90    HE1  HIS  13           1HE      HIS  13  -9.321  -0.793   3.191
   91    H    HIS  14           H        HIS  14  -4.322  -2.255   0.528
   92    HA   HIS  14           HA       HIS  14  -5.406  -1.391  -2.029
   93   1HB   HIS  14          1HB       HIS  14  -5.026  -0.074   0.361
   94   2HB   HIS  14          2HB       HIS  14  -3.624   0.434  -0.560
   95    HD2  HIS  14           2HD      HIS  14  -4.697   1.184  -3.424
   96    HE1  HIS  14           1HE      HIS  14  -7.942   3.181  -1.530
   97    HE2  HIS  14           2HE      HIS  14  -6.541   2.922  -3.690
   98    H    GLN  15           H        GLN  15  -2.829  -3.190  -0.875
   99    HA   GLN  15           HA       GLN  15  -0.775  -2.001  -2.420
  100   1HB   GLN  15          1HB       GLN  15  -0.416  -3.375  -0.328
  101   2HB   GLN  15          2HB       GLN  15  -0.902  -4.803  -1.220
  102   1HG   GLN  15          1HG       GLN  15   0.962  -4.475  -2.824
  103   2HG   GLN  15          2HG       GLN  15   1.422  -2.987  -2.020
  104   1HE2  GLN  15          2HE2      GLN  15   3.371  -4.657  -2.217
  105   2HE2  GLN  15          1HE2      GLN  15   3.734  -5.506  -0.752
  106    H    LYS  16           H        LYS  16  -0.182  -2.410  -4.536
  107    HA   LYS  16           HA       LYS  16  -1.216  -4.809  -5.805
  108   1HB   LYS  16          1HB       LYS  16  -2.126  -2.043  -6.418
  109   2HB   LYS  16          2HB       LYS  16  -1.761  -3.067  -7.793
  110   1HG   LYS  16          1HG       LYS  16  -3.833  -3.962  -7.527
  111   2HG   LYS  16          2HG       LYS  16  -3.197  -4.786  -6.117
  112   1HD   LYS  16          1HD       LYS  16  -3.764  -2.636  -4.784
  113   2HD   LYS  16          2HD       LYS  16  -4.663  -2.116  -6.195
  114   1HE   LYS  16          1HE       LYS  16  -6.303  -3.195  -4.860
  115   2HE   LYS  16          2HE       LYS  16  -5.891  -4.407  -6.056
  116   1HZ   LYS  16          1HZ       LYS  16  -4.111  -4.927  -4.173
  117   2HZ   LYS  16          2HZ       LYS  16  -5.335  -4.375  -3.243
  118   3HZ   LYS  16          3HZ       LYS  16  -5.577  -5.643  -4.244
  119   1HN   NH2  17          1HN       NH2  17   1.436  -4.528  -8.197
  120   2HN   NH2  17          2HN       NH2  17  -0.227  -5.055  -7.996
  Start of MODEL   15
    1   1H    ACE   0          1H        ACE   0 -13.015  10.373  -6.671
    2   2H    ACE   0          2H        ACE   0 -11.566  11.380  -6.906
    3   3H    ACE   0          3H        ACE   0 -11.916  10.684  -5.305
    4    H    ASP   1           H        ASP   1  -9.458  10.156  -6.018
    5    HA   ASP   1           HA       ASP   1  -9.115   7.999  -7.785
    6   1HB   ASP   1          1HB       ASP   1  -7.558   8.827  -5.261
    7   2HB   ASP   1          2HB       ASP   1  -6.891   7.944  -6.619
    8    H    ALA   2           H        ALA   2  -9.967   5.991  -7.561
    9    HA   ALA   2           HA       ALA   2 -10.802   5.043  -5.005
   10   1HB   ALA   2          1HB       ALA   2 -11.446   3.033  -6.307
   11   2HB   ALA   2          2HB       ALA   2 -12.024   4.530  -7.077
   12   3HB   ALA   2          3HB       ALA   2 -10.596   3.690  -7.726
   13    H    GLU   3           H        GLU   3  -7.933   4.747  -7.082
   14    HA   GLU   3           HA       GLU   3  -6.954   2.464  -5.733
   15   1HB   GLU   3          1HB       GLU   3  -4.829   3.010  -7.003
   16   2HB   GLU   3          2HB       GLU   3  -6.251   2.823  -8.008
   17   1HG   GLU   3          1HG       GLU   3  -5.674   5.594  -7.002
   18   2HG   GLU   3          2HG       GLU   3  -4.576   4.954  -8.208
   19    H    PHE   4           H        PHE   4  -7.390   5.622  -4.719
   20    HA   PHE   4           HA       PHE   4  -5.391   5.255  -2.646
   21   1HB   PHE   4          1HB       PHE   4  -5.653   7.528  -4.669
   22   2HB   PHE   4          2HB       PHE   4  -5.033   7.890  -3.071
   23    HD1  PHE   4           1HD      PHE   4  -4.096   7.110  -6.307
   24    HD2  PHE   4           2HD      PHE   4  -3.116   6.149  -2.292
   25    HE1  PHE   4           1HE      PHE   4  -1.801   6.401  -7.037
   26    HE2  PHE   4           2HE      PHE   4  -0.821   5.440  -3.021
   27    HZ   PHE   4           HZ       PHE   4  -0.191   5.575  -5.385
   28    H    ARG   5           H        ARG   5  -8.250   4.897  -2.606
   29    HA   ARG   5           HA       ARG   5  -9.603   7.144  -1.804
   30   1HB   ARG   5          1HB       ARG   5 -10.084   4.336  -1.968
   31   2HB   ARG   5          2HB       ARG   5 -10.466   4.774  -0.314
   32   1HG   ARG   5          1HG       ARG   5 -11.569   6.189  -2.788
   33   2HG   ARG   5          2HG       ARG   5 -12.438   4.985  -1.857
   34   1HD   ARG   5          1HD       ARG   5 -11.403   7.636  -0.737
   35   2HD   ARG   5          2HD       ARG   5 -13.061   7.336  -1.219
   36    HE   ARG   5           HE       ARG   5 -12.497   5.277   0.574
   37   1HH1  ARG   5          1HH2      ARG   5 -12.376   8.791   0.704
   38   2HH1  ARG   5          2HH2      ARG   5 -12.735   8.869   2.396
   39   1HH2  ARG   5          1HH1      ARG   5 -12.865   5.376   2.829
   40   2HH2  ARG   5          2HH1      ARG   5 -13.053   6.912   3.606
   41    H    HIS   6           H        HIS   6  -7.182   5.178  -0.173
   42    HA   HIS   6           HA       HIS   6  -7.606   6.808   2.224
   43   1HB   HIS   6          1HB       HIS   6  -6.561   3.966   2.202
   44   2HB   HIS   6          2HB       HIS   6  -6.892   4.960   3.606
   45    HD2  HIS   6           2HD      HIS   6  -9.962   5.938   2.809
   46    HE1  HIS   6           1HE      HIS   6 -10.783   1.768   2.606
   47    HE2  HIS   6           2HE      HIS   6 -11.772   4.146   2.856
   48    H    ASP   7           H        ASP   7  -6.153   8.156   0.612
   49    HA   ASP   7           HA       ASP   7  -3.558   7.285   0.162
   50   1HB   ASP   7          1HB       ASP   7  -3.097   9.682  -0.351
   51   2HB   ASP   7          2HB       ASP   7  -4.567   9.116  -1.120
   52    H    SER   8           H        SER   8  -5.161   9.211   2.758
   53    HA   SER   8           HA       SER   8  -2.659   9.673   4.071
   54   1HB   SER   8          1HB       SER   8  -3.915  11.013   5.616
   55   2HB   SER   8          2HB       SER   8  -4.594  11.326   4.031
   56    HG   SER   8           HG       SER   8  -5.671   9.552   6.052
   57    H    GLY   9           H        GLY   9  -3.436   6.870   3.632
   58   1HA   GLY   9          1HA       GLY   9  -2.823   5.741   6.081
   59   2HA   GLY   9          2HA       GLY   9  -4.573   5.767   5.993
   60    H    TYR  10           H        TYR  10  -1.697   4.945   3.922
   61    HA   TYR  10           HA       TYR  10  -3.207   3.178   2.288
   62   1HB   TYR  10          1HB       TYR  10  -0.932   4.545   1.977
   63   2HB   TYR  10          2HB       TYR  10  -0.185   3.204   2.823
   64    HD1  TYR  10           1HD      TYR  10  -0.893   4.487  -0.339
   65    HD2  TYR  10           2HD      TYR  10  -0.894   0.789   1.812
   66    HE1  TYR  10           1HE      TYR  10  -0.698   3.206  -2.527
   67    HE2  TYR  10           2HE      TYR  10  -0.699  -0.480  -0.383
   68    HH   TYR  10           HH       TYR  10  -0.391  -0.328  -2.525
   69    H    GLU  11           H        GLU  11  -3.495   0.970   2.405
   70    HA   GLU  11           HA       GLU  11  -2.135  -0.352   4.613
   71   1HB   GLU  11          1HB       GLU  11  -4.912  -1.268   4.064
   72   2HB   GLU  11          2HB       GLU  11  -4.078  -1.083   5.594
   73   1HG   GLU  11          1HG       GLU  11  -5.507   0.707   5.830
   74   2HG   GLU  11          2HG       GLU  11  -4.262   1.541   4.920
   75    H    VAL  12           H        VAL  12  -3.377  -2.927   4.205
   76    HA   VAL  12           HA       VAL  12  -1.565  -3.700   2.136
   77    HB   VAL  12           HB       VAL  12  -1.790  -4.856   4.303
   78   1HG1  VAL  12          1HG1      VAL  12  -4.385  -6.033   3.294
   79   2HG1  VAL  12          2HG1      VAL  12  -3.674  -6.126   4.923
   80   3HG1  VAL  12          3HG1      VAL  12  -4.346  -4.588   4.332
   81   1HG2  VAL  12          1HG2      VAL  12  -2.424  -6.553   1.865
   82   2HG2  VAL  12          2HG2      VAL  12  -0.810  -6.032   2.406
   83   3HG2  VAL  12          3HG2      VAL  12  -1.762  -7.159   3.402
   84    H    HIS  13           H        HIS  13  -5.124  -3.583   2.627
   85    HA   HIS  13           HA       HIS  13  -5.703  -5.157   0.372
   86   1HB   HIS  13          1HB       HIS  13  -7.979  -4.593   0.781
   87   2HB   HIS  13          2HB       HIS  13  -7.197  -4.812   2.334
   88    HD1  HIS  13           1HD      HIS  13  -8.573  -3.264   3.784
   89    HD2  HIS  13           2HD      HIS  13  -7.180  -1.399   0.295
   90    HE1  HIS  13           1HE      HIS  13  -9.155  -0.791   4.014
   91    H    HIS  14           H        HIS  14  -4.376  -2.043   0.642
   92    HA   HIS  14           HA       HIS  14  -5.888  -1.011  -1.625
   93   1HB   HIS  14          1HB       HIS  14  -5.228   0.138   0.773
   94   2HB   HIS  14          2HB       HIS  14  -3.947   0.746  -0.257
   95    HD2  HIS  14           2HD      HIS  14  -5.361   1.689  -2.913
   96    HE1  HIS  14           1HE      HIS  14  -8.371   3.483  -0.498
   97    HE2  HIS  14           2HE      HIS  14  -7.237   3.411  -2.823
   98    H    GLN  15           H        GLN  15  -3.411  -3.024  -1.355
   99    HA   GLN  15           HA       GLN  15  -1.393  -1.690  -2.791
  100   1HB   GLN  15          1HB       GLN  15  -1.983  -4.596  -2.151
  101   2HB   GLN  15          2HB       GLN  15  -0.656  -4.169  -3.213
  102   1HG   GLN  15          1HG       GLN  15   0.314  -2.710  -1.438
  103   2HG   GLN  15          2HG       GLN  15  -1.027  -3.092  -0.377
  104   1HE2  GLN  15          2HE2      GLN  15  -1.455  -5.526  -0.163
  105   2HE2  GLN  15          1HE2      GLN  15  -0.080  -6.536   0.134
  106    H    LYS  16           H        LYS  16  -0.957  -1.632  -5.019
  107    HA   LYS  16           HA       LYS  16  -3.236  -2.220  -6.689
  108   1HB   LYS  16          1HB       LYS  16  -0.578  -0.877  -7.264
  109   2HB   LYS  16          2HB       LYS  16  -1.873  -1.061  -8.430
  110   1HG   LYS  16          1HG       LYS  16  -2.863   0.807  -7.619
  111   2HG   LYS  16          2HG       LYS  16  -3.076   0.018  -6.069
  112   1HD   LYS  16          1HD       LYS  16  -0.726   0.708  -5.437
  113   2HD   LYS  16          2HD       LYS  16  -0.598   1.569  -6.958
  114   1HE   LYS  16          1HE       LYS  16  -1.243   3.224  -5.345
  115   2HE   LYS  16          2HE       LYS  16  -2.694   2.889  -6.269
  116   1HZ   LYS  16          1HZ       LYS  16  -3.252   2.831  -4.005
  117   2HZ   LYS  16          2HZ       LYS  16  -3.269   1.275  -4.499
  118   3HZ   LYS  16          3HZ       LYS  16  -2.016   1.837  -3.616
  119   1HN   NH2  17          1HN       NH2  17  -1.829  -5.533  -7.013
  120   2HN   NH2  17          2HN       NH2  17  -2.815  -4.555  -5.937
  Start of MODEL   16
    1   1H    ACE   0          1H        ACE   0  -8.107   5.649 -10.224
    2   2H    ACE   0          2H        ACE   0  -6.367   5.919  -9.970
    3   3H    ACE   0          3H        ACE   0  -7.405   7.257 -10.517
    4    H    ASP   1           H        ASP   1  -9.456   7.528  -8.976
    5    HA   ASP   1           HA       ASP   1  -8.388   8.414  -6.539
    6   1HB   ASP   1          1HB       ASP   1 -10.440   9.221  -7.855
    7   2HB   ASP   1          2HB       ASP   1 -11.254   7.726  -7.437
    8    H    ALA   2           H        ALA   2 -10.006   5.387  -7.540
    9    HA   ALA   2           HA       ALA   2 -10.570   4.537  -4.892
   10   1HB   ALA   2          1HB       ALA   2 -11.744   3.818  -7.017
   11   2HB   ALA   2          2HB       ALA   2 -10.294   2.867  -7.419
   12   3HB   ALA   2          3HB       ALA   2 -11.236   2.480  -5.959
   13    H    GLU   3           H        GLU   3  -7.758   4.490  -7.026
   14    HA   GLU   3           HA       GLU   3  -6.529   2.287  -5.771
   15   1HB   GLU   3          1HB       GLU   3  -5.218   4.493  -7.418
   16   2HB   GLU   3          2HB       GLU   3  -4.570   2.894  -7.115
   17   1HG   GLU   3          1HG       GLU   3  -7.083   3.570  -8.710
   18   2HG   GLU   3          2HG       GLU   3  -5.580   2.932  -9.346
   19    H    PHE   4           H        PHE   4  -7.140   5.476  -4.754
   20    HA   PHE   4           HA       PHE   4  -5.227   5.164  -2.603
   21   1HB   PHE   4          1HB       PHE   4  -5.319   7.345  -4.735
   22   2HB   PHE   4          2HB       PHE   4  -4.799   7.783  -3.119
   23    HD1  PHE   4           1HD      PHE   4  -3.681   6.770  -6.246
   24    HD2  PHE   4           2HD      PHE   4  -2.953   6.106  -2.118
   25    HE1  PHE   4           1HE      PHE   4  -1.356   5.990  -6.782
   26    HE2  PHE   4           2HE      PHE   4  -0.628   5.325  -2.654
   27    HZ   PHE   4           HZ       PHE   4   0.142   5.277  -4.979
   28    H    ARG   5           H        ARG   5  -8.055   4.843  -2.604
   29    HA   ARG   5           HA       ARG   5  -9.346   7.213  -1.934
   30   1HB   ARG   5          1HB       ARG   5  -9.970   4.395  -2.105
   31   2HB   ARG   5          2HB       ARG   5 -10.552   4.971  -0.556
   32   1HG   ARG   5          1HG       ARG   5 -11.232   6.115  -3.303
   33   2HG   ARG   5          2HG       ARG   5 -12.320   5.269  -2.220
   34   1HD   ARG   5          1HD       ARG   5 -12.905   7.322  -1.419
   35   2HD   ARG   5          2HD       ARG   5 -11.355   7.335  -0.602
   36    HE   ARG   5           HE       ARG   5 -11.700   8.423  -3.380
   37   1HH1  ARG   5          2HH2      ARG   5 -10.396   8.659  -0.120
   38   2HH1  ARG   5          1HH2      ARG   5  -9.557  10.144  -0.426
   39   1HH2  ARG   5          2HH1      ARG   5 -10.577  10.372  -3.789
   40   2HH2  ARG   5          1HH1      ARG   5  -9.733  11.168  -2.503
   41    H    HIS   6           H        HIS   6  -7.133   5.111  -0.212
   42    HA   HIS   6           HA       HIS   6  -7.666   6.682   2.204
   43   1HB   HIS   6          1HB       HIS   6  -6.561   3.865   2.024
   44   2HB   HIS   6          2HB       HIS   6  -6.758   4.791   3.498
   45    HD2  HIS   6           2HD      HIS   6  -9.901   5.859   2.686
   46    HE1  HIS   6           1HE      HIS   6 -10.746   1.695   2.910
   47    HE2  HIS   6           2HE      HIS   6 -11.717   4.092   2.958
   48    H    ASP   7           H        ASP   7  -6.241   8.125   0.596
   49    HA   ASP   7           HA       ASP   7  -3.633   7.433   0.119
   50   1HB   ASP   7          1HB       ASP   7  -3.296  10.002   0.056
   51   2HB   ASP   7          2HB       ASP   7  -4.475   9.319  -1.046
   52    H    SER   8           H        SER   8  -5.169   9.308   2.828
   53    HA   SER   8           HA       SER   8  -2.632   9.593   4.118
   54   1HB   SER   8          1HB       SER   8  -5.446  10.388   4.988
   55   2HB   SER   8          2HB       SER   8  -3.985  10.804   5.863
   56    HG   SER   8           HG       SER   8  -4.527  11.548   3.114
   57    H    GLY   9           H        GLY   9  -3.326   6.861   3.734
   58   1HA   GLY   9          1HA       GLY   9  -2.868   5.707   6.171
   59   2HA   GLY   9          2HA       GLY   9  -4.615   5.795   6.063
   60    H    TYR  10           H        TYR  10  -1.849   5.022   3.819
   61    HA   TYR  10           HA       TYR  10  -3.421   3.192   2.326
   62   1HB   TYR  10          1HB       TYR  10  -1.289   4.606   1.731
   63   2HB   TYR  10          2HB       TYR  10  -0.370   3.433   2.652
   64    HD1  TYR  10           1HD      TYR  10  -1.599   4.276  -0.559
   65    HD2  TYR  10           2HD      TYR  10  -0.670   0.913   1.918
   66    HE1  TYR  10           1HE      TYR  10  -1.402   2.802  -2.621
   67    HE2  TYR  10           2HE      TYR  10  -0.475  -0.549  -0.152
   68    HH   TYR  10           HH       TYR  10  -1.229   0.752  -3.355
   69    H    GLU  11           H        GLU  11  -3.545   0.951   2.402
   70    HA   GLU  11           HA       GLU  11  -2.017  -0.305   4.533
   71   1HB   GLU  11          1HB       GLU  11  -4.785  -1.331   4.179
   72   2HB   GLU  11          2HB       GLU  11  -3.858  -1.098   5.648
   73   1HG   GLU  11          1HG       GLU  11  -5.371   0.620   5.954
   74   2HG   GLU  11          2HG       GLU  11  -4.192   1.505   5.006
   75    H    VAL  12           H        VAL  12  -3.067  -2.932   4.244
   76    HA   VAL  12           HA       VAL  12  -1.412  -3.629   2.045
   77    HB   VAL  12           HB       VAL  12  -1.485  -4.815   4.206
   78   1HG1  VAL  12          1HG1      VAL  12  -4.106  -6.037   3.315
   79   2HG1  VAL  12          2HG1      VAL  12  -3.295  -6.171   4.894
   80   3HG1  VAL  12          3HG1      VAL  12  -4.030  -4.627   4.399
   81   1HG2  VAL  12          1HG2      VAL  12  -2.212  -6.522   1.800
   82   2HG2  VAL  12          2HG2      VAL  12  -0.586  -5.931   2.221
   83   3HG2  VAL  12          3HG2      VAL  12  -1.412  -7.098   3.283
   84    H    HIS  13           H        HIS  13  -4.946  -3.710   2.747
   85    HA   HIS  13           HA       HIS  13  -5.596  -5.224   0.484
   86   1HB   HIS  13          1HB       HIS  13  -7.854  -4.753   1.025
   87   2HB   HIS  13          2HB       HIS  13  -6.989  -4.919   2.541
   88    HD1  HIS  13           1HD      HIS  13  -8.375  -3.411   4.029
   89    HD2  HIS  13           2HD      HIS  13  -7.192  -1.534   0.469
   90    HE1  HIS  13           1HE      HIS  13  -9.040  -0.959   4.259
   91    H    HIS  14           H        HIS  14  -4.327  -2.085   0.740
   92    HA   HIS  14           HA       HIS  14  -6.006  -1.014  -1.378
   93   1HB   HIS  14          1HB       HIS  14  -5.179   0.095   0.949
   94   2HB   HIS  14          2HB       HIS  14  -3.895   0.647  -0.108
   95    HD2  HIS  14           2HD      HIS  14  -4.973   2.092  -2.497
   96    HE1  HIS  14           1HE      HIS  14  -8.417   3.354  -0.339
   97    HE2  HIS  14           2HE      HIS  14  -6.926   3.727  -2.421
   98    H    GLN  15           H        GLN  15  -3.669  -3.115  -1.515
   99    HA   GLN  15           HA       GLN  15  -1.551  -1.974  -2.821
  100   1HB   GLN  15          1HB       GLN  15  -1.772  -4.365  -2.002
  101   2HB   GLN  15          2HB       GLN  15  -2.766  -4.709  -3.403
  102   1HG   GLN  15          1HG       GLN  15  -0.863  -3.929  -4.885
  103   2HG   GLN  15          2HG       GLN  15   0.127  -3.728  -3.453
  104   1HE2  GLN  15          2HE2      GLN  15   0.934  -5.470  -2.372
  105   2HE2  GLN  15          1HE2      GLN  15   0.875  -7.097  -2.963
  106    H    LYS  16           H        LYS  16  -4.752  -3.061  -4.069
  107    HA   LYS  16           HA       LYS  16  -4.515  -1.248  -6.256
  108   1HB   LYS  16          1HB       LYS  16  -4.691  -2.901  -8.054
  109   2HB   LYS  16          2HB       LYS  16  -3.175  -3.049  -7.187
  110   1HG   LYS  16          1HG       LYS  16  -4.952  -4.741  -5.780
  111   2HG   LYS  16          2HG       LYS  16  -5.353  -5.000  -7.466
  112   1HD   LYS  16          1HD       LYS  16  -2.972  -5.474  -7.989
  113   2HD   LYS  16          2HD       LYS  16  -2.519  -5.135  -6.331
  114   1HE   LYS  16          1HE       LYS  16  -4.037  -7.017  -5.576
  115   2HE   LYS  16          2HE       LYS  16  -4.366  -7.387  -7.257
  116   1HZ   LYS  16          1HZ       LYS  16  -1.707  -7.418  -6.006
  117   2HZ   LYS  16          2HZ       LYS  16  -2.593  -8.733  -6.395
  118   3HZ   LYS  16          3HZ       LYS  16  -2.013  -7.761  -7.573
  119   1HN   NH2  17          1HN       NH2  17  -8.008  -1.519  -6.616
  120   2HN   NH2  17          2HN       NH2  17  -6.501  -0.937  -7.305
  Start of MODEL   17
    1   1H    ACE   0          1H        ACE   0  -5.829  13.584  -6.871
    2   2H    ACE   0          2H        ACE   0  -6.658  12.568  -8.075
    3   3H    ACE   0          3H        ACE   0  -5.586  11.821  -6.867
    4    H    ASP   1           H        ASP   1  -8.838  11.026  -5.589
    5    HA   ASP   1           HA       ASP   1  -7.149  10.671  -7.907
    6   1HB   ASP   1          1HB       ASP   1  -5.955  10.194  -5.555
    7   2HB   ASP   1          2HB       ASP   1  -6.984   8.776  -5.507
    8    H    ALA   2           H        ALA   2  -7.389   8.200  -8.626
    9    HA   ALA   2           HA       ALA   2 -10.268   7.705  -8.507
   10   1HB   ALA   2          1HB       ALA   2  -9.308   8.049 -10.728
   11   2HB   ALA   2          2HB       ALA   2  -8.093   6.783 -10.429
   12   3HB   ALA   2          3HB       ALA   2  -9.815   6.352 -10.555
   13    H    GLU   3           H        GLU   3  -7.055   6.324  -7.790
   14    HA   GLU   3           HA       GLU   3  -8.335   3.803  -7.148
   15   1HB   GLU   3          1HB       GLU   3  -5.442   4.617  -7.602
   16   2HB   GLU   3          2HB       GLU   3  -5.858   3.062  -6.910
   17   1HG   GLU   3          1HG       GLU   3  -7.479   2.843  -8.985
   18   2HG   GLU   3          2HG       GLU   3  -6.505   4.126  -9.677
   19    H    PHE   4           H        PHE   4  -6.171   6.348  -5.752
   20    HA   PHE   4           HA       PHE   4  -5.986   5.006  -3.253
   21   1HB   PHE   4          1HB       PHE   4  -5.286   7.727  -4.458
   22   2HB   PHE   4          2HB       PHE   4  -5.100   7.490  -2.731
   23    HD1  PHE   4           1HD      PHE   4  -4.031   6.124  -6.016
   24    HD2  PHE   4           2HD      PHE   4  -3.173   6.475  -1.875
   25    HE1  PHE   4           1HE      PHE   4  -1.768   5.108  -6.399
   26    HE2  PHE   4           2HE      PHE   4  -0.910   5.459  -2.258
   27    HZ   PHE   4           HZ       PHE   4  -0.234   4.788  -4.515
   28    H    ARG   5           H        ARG   5  -7.841   4.759  -2.050
   29    HA   ARG   5           HA       ARG   5  -9.524   7.098  -1.793
   30   1HB   ARG   5          1HB       ARG   5  -9.894   4.149  -1.456
   31   2HB   ARG   5          2HB       ARG   5 -10.763   5.133  -0.297
   32   1HG   ARG   5          1HG       ARG   5 -12.296   4.944  -2.089
   33   2HG   ARG   5          2HG       ARG   5 -11.578   6.521  -2.349
   34   1HD   ARG   5          1HD       ARG   5  -9.833   5.203  -3.845
   35   2HD   ARG   5          2HD       ARG   5 -11.044   3.937  -3.849
   36    HE   ARG   5           HE       ARG   5 -12.499   5.323  -5.118
   37   1HH1  ARG   5          1HH2      ARG   5  -9.667   7.129  -4.074
   38   2HH1  ARG   5          2HH2      ARG   5  -9.908   8.413  -5.211
   39   1HH2  ARG   5          1HH1      ARG   5 -12.834   7.030  -6.601
   40   2HH2  ARG   5          2HH1      ARG   5 -11.711   8.347  -6.672
   41    H    HIS   6           H        HIS   6  -7.117   5.144  -0.139
   42    HA   HIS   6           HA       HIS   6  -7.557   6.770   2.257
   43   1HB   HIS   6          1HB       HIS   6  -6.529   3.922   2.242
   44   2HB   HIS   6          2HB       HIS   6  -6.872   4.916   3.644
   45    HD2  HIS   6           2HD      HIS   6  -9.929   5.914   2.741
   46    HE1  HIS   6           1HE      HIS   6 -10.765   1.743   2.640
   47    HE2  HIS   6           2HE      HIS   6 -11.748   4.131   2.796
   48    H    ASP   7           H        ASP   7  -6.079   8.114   0.668
   49    HA   ASP   7           HA       ASP   7  -3.488   7.203   0.234
   50   1HB   ASP   7          1HB       ASP   7  -3.003   9.598  -0.301
   51   2HB   ASP   7          2HB       ASP   7  -4.454   9.016  -1.093
   52    H    SER   8           H        SER   8  -5.098   9.162   2.797
   53    HA   SER   8           HA       SER   8  -2.601   9.634   4.117
   54   1HB   SER   8          1HB       SER   8  -3.852  11.009   5.627
   55   2HB   SER   8          2HB       SER   8  -4.535  11.293   4.039
   56    HG   SER   8           HG       SER   8  -5.609   9.583   6.115
   57    H    GLY   9           H        GLY   9  -3.433   6.828   3.703
   58   1HA   GLY   9          1HA       GLY   9  -2.828   5.723   6.170
   59   2HA   GLY   9          2HA       GLY   9  -4.577   5.768   6.075
   60    H    TYR  10           H        TYR  10  -1.731   4.929   3.967
   61    HA   TYR  10           HA       TYR  10  -3.256   3.134   2.385
   62   1HB   TYR  10          1HB       TYR  10  -1.048   4.470   1.916
   63   2HB   TYR  10          2HB       TYR  10  -0.229   3.291   2.921
   64    HD1  TYR  10           1HD      TYR  10  -1.179   4.106  -0.384
   65    HD2  TYR  10           2HD      TYR  10  -0.572   0.761   2.214
   66    HE1  TYR  10           1HE      TYR  10  -0.877   2.587  -2.399
   67    HE2  TYR  10           2HE      TYR  10  -0.272  -0.747   0.189
   68    HH   TYR  10           HH       TYR  10  -0.653   0.546  -3.094
   69    H    GLU  11           H        GLU  11  -3.499   0.913   2.498
   70    HA   GLU  11           HA       GLU  11  -2.121  -0.381   4.710
   71   1HB   GLU  11          1HB       GLU  11  -4.897  -1.319   4.198
   72   2HB   GLU  11          2HB       GLU  11  -4.047  -1.120   5.717
   73   1HG   GLU  11          1HG       GLU  11  -5.497   0.657   5.953
   74   2HG   GLU  11          2HG       GLU  11  -4.256   1.497   5.045
   75    H    VAL  12           H        VAL  12  -3.270  -2.975   4.358
   76    HA   VAL  12           HA       VAL  12  -1.479  -3.736   2.286
   77    HB   VAL  12           HB       VAL  12  -1.708  -4.914   4.426
   78   1HG1  VAL  12          1HG1      VAL  12  -4.345  -6.017   3.437
   79   2HG1  VAL  12          2HG1      VAL  12  -3.608  -6.172   5.050
   80   3HG1  VAL  12          3HG1      VAL  12  -4.247  -4.601   4.510
   81   1HG2  VAL  12          1HG2      VAL  12  -2.440  -6.641   2.037
   82   2HG2  VAL  12          2HG2      VAL  12  -0.803  -6.078   2.450
   83   3HG2  VAL  12          3HG2      VAL  12  -1.663  -7.193   3.540
   84    H    HIS  13           H        HIS  13  -5.049  -3.657   2.732
   85    HA   HIS  13           HA       HIS  13  -5.583  -5.193   0.440
   86   1HB   HIS  13          1HB       HIS  13  -7.867  -4.659   0.828
   87   2HB   HIS  13          2HB       HIS  13  -7.105  -4.885   2.390
   88    HD1  HIS  13           1HD      HIS  13  -8.504  -3.363   3.842
   89    HD2  HIS  13           2HD      HIS  13  -7.111  -1.456   0.375
   90    HE1  HIS  13           1HE      HIS  13  -9.121  -0.899   4.085
   91    H    HIS  14           H        HIS  14  -4.280  -2.073   0.781
   92    HA   HIS  14           HA       HIS  14  -5.845  -0.956  -1.397
   93   1HB   HIS  14          1HB       HIS  14  -5.127   0.110   0.981
   94   2HB   HIS  14          2HB       HIS  14  -3.781   0.661   0.003
   95    HD2  HIS  14           2HD      HIS  14  -4.738   2.129  -2.439
   96    HE1  HIS  14           1HE      HIS  14  -8.234   3.451  -0.406
   97    HE2  HIS  14           2HE      HIS  14  -6.660   3.801  -2.429
   98    H    GLN  15           H        GLN  15  -3.687  -3.117  -1.642
   99    HA   GLN  15           HA       GLN  15  -1.444  -2.009  -2.795
  100   1HB   GLN  15          1HB       GLN  15  -2.848  -4.661  -2.933
  101   2HB   GLN  15          2HB       GLN  15  -1.625  -4.341  -4.147
  102   1HG   GLN  15          1HG       GLN  15   0.084  -3.970  -2.466
  103   2HG   GLN  15          2HG       GLN  15  -1.100  -3.920  -1.175
  104   1HE2  GLN  15          1HE2      GLN  15  -2.043  -5.787  -0.411
  105   2HE2  GLN  15          2HE2      GLN  15  -1.441  -7.375  -0.754
  106    H    LYS  16           H        LYS  16  -4.744  -2.462  -4.014
  107    HA   LYS  16           HA       LYS  16  -4.038  -0.849  -6.305
  108   1HB   LYS  16          1HB       LYS  16  -3.813  -3.444  -6.790
  109   2HB   LYS  16          2HB       LYS  16  -5.558  -3.359  -6.915
  110   1HG   LYS  16          1HG       LYS  16  -4.920  -2.890  -9.122
  111   2HG   LYS  16          2HG       LYS  16  -5.108  -1.274  -8.471
  112   1HD   LYS  16          1HD       LYS  16  -2.623  -1.251  -7.953
  113   2HD   LYS  16          2HD       LYS  16  -2.480  -2.807  -8.745
  114   1HE   LYS  16          1HE       LYS  16  -1.947  -1.354 -10.507
  115   2HE   LYS  16          2HE       LYS  16  -3.659  -1.604 -10.784
  116   1HZ   LYS  16          1HZ       LYS  16  -4.046   0.424  -9.476
  117   2HZ   LYS  16          2HZ       LYS  16  -2.435   0.678  -9.401
  118   3HZ   LYS  16          3HZ       LYS  16  -3.198   0.699 -10.844
  119   1HN   NH2  17          1HN       NH2  17  -7.365   0.294  -6.369
  120   2HN   NH2  17          2HN       NH2  17  -5.838   0.175  -7.228
  Start of MODEL   18
    1   1H    ACE   0          1H        ACE   0  -6.669  12.419  -2.073
    2   2H    ACE   0          2H        ACE   0  -7.073  10.831  -1.376
    3   3H    ACE   0          3H        ACE   0  -8.010  12.271  -0.911
    4    H    ASP   1           H        ASP   1  -6.878  10.972  -4.089
    5    HA   ASP   1           HA       ASP   1  -9.438  11.581  -5.228
    6   1HB   ASP   1          1HB       ASP   1  -7.102   9.891  -6.290
    7   2HB   ASP   1          2HB       ASP   1  -8.265  10.775  -7.258
    8    H    ALA   2           H        ALA   2 -10.250   9.689  -6.861
    9    HA   ALA   2           HA       ALA   2 -11.272   7.679  -5.154
   10   1HB   ALA   2          1HB       ALA   2 -12.519   8.615  -7.058
   11   2HB   ALA   2          2HB       ALA   2 -11.300   7.974  -8.185
   12   3HB   ALA   2          3HB       ALA   2 -12.317   6.857  -7.245
   13    H    GLU   3           H        GLU   3  -8.395   8.021  -7.145
   14    HA   GLU   3           HA       GLU   3  -7.932   5.328  -7.626
   15   1HB   GLU   3          1HB       GLU   3  -6.605   7.822  -8.066
   16   2HB   GLU   3          2HB       GLU   3  -5.448   6.781  -7.261
   17   1HG   GLU   3          1HG       GLU   3  -7.082   5.864  -9.668
   18   2HG   GLU   3          2HG       GLU   3  -5.513   6.630  -9.829
   19    H    PHE   4           H        PHE   4  -7.366   7.420  -4.796
   20    HA   PHE   4           HA       PHE   4  -6.685   5.037  -3.282
   21   1HB   PHE   4          1HB       PHE   4  -5.039   7.591  -3.671
   22   2HB   PHE   4          2HB       PHE   4  -4.859   6.654  -2.201
   23    HD1  PHE   4           1HD      PHE   4  -3.759   7.058  -5.536
   24    HD2  PHE   4           2HD      PHE   4  -4.291   4.131  -2.510
   25    HE1  PHE   4           1HE      PHE   4  -2.105   5.564  -6.691
   26    HE2  PHE   4           2HE      PHE   4  -2.637   2.637  -3.664
   27    HZ   PHE   4           HZ       PHE   4  -1.564   3.371  -5.741
   28    H    ARG   5           H        ARG   5  -8.853   5.346  -2.415
   29    HA   ARG   5           HA       ARG   5  -9.693   7.764  -1.392
   30   1HB   ARG   5          1HB       ARG   5 -10.549   4.921  -1.273
   31   2HB   ARG   5          2HB       ARG   5 -11.033   5.844   0.136
   32   1HG   ARG   5          1HG       ARG   5 -11.467   7.104  -2.567
   33   2HG   ARG   5          2HG       ARG   5 -12.522   5.780  -2.114
   34   1HD   ARG   5          1HD       ARG   5 -13.461   8.008  -1.451
   35   2HD   ARG   5          2HD       ARG   5 -13.223   6.954  -0.071
   36    HE   ARG   5           HE       ARG   5 -11.582   8.416   0.740
   37   1HH1  ARG   5          1HH1      ARG   5 -12.428   9.305  -2.552
   38   2HH1  ARG   5          2HH1      ARG   5 -11.273  10.592  -2.643
   39   1HH2  ARG   5          1HH2      ARG   5 -10.101  10.163   0.652
   40   2HH2  ARG   5          2HH2      ARG   5 -10.034  11.163  -0.761
   41    H    HIS   6           H        HIS   6  -7.464   5.349  -0.174
   42    HA   HIS   6           HA       HIS   6  -7.474   6.717   2.419
   43   1HB   HIS   6          1HB       HIS   6  -6.594   3.859   2.031
   44   2HB   HIS   6          2HB       HIS   6  -6.970   4.694   3.525
   45    HD2  HIS   6           2HD      HIS   6  -9.996   5.805   2.690
   46    HE1  HIS   6           1HE      HIS   6 -10.850   1.686   2.050
   47    HE2  HIS   6           2HE      HIS   6 -11.825   4.043   2.484
   48    H    ASP   7           H        ASP   7  -6.071   7.911   0.408
   49    HA   ASP   7           HA       ASP   7  -3.523   6.926   0.004
   50   1HB   ASP   7          1HB       ASP   7  -4.598   8.783  -1.290
   51   2HB   ASP   7          2HB       ASP   7  -4.489   9.823   0.116
   52    H    SER   8           H        SER   8  -4.931   9.226   2.434
   53    HA   SER   8           HA       SER   8  -2.413   9.487   3.753
   54   1HB   SER   8          1HB       SER   8  -3.594  10.988   5.268
   55   2HB   SER   8          2HB       SER   8  -4.059  11.363   3.620
   56    HG   SER   8           HG       SER   8  -5.574   9.864   5.577
   57    H    GLY   9           H        GLY   9  -3.306   6.755   3.531
   58   1HA   GLY   9          1HA       GLY   9  -2.962   5.788   6.102
   59   2HA   GLY   9          2HA       GLY   9  -4.693   5.894   5.854
   60    H    TYR  10           H        TYR  10  -1.752   4.866   3.963
   61    HA   TYR  10           HA       TYR  10  -3.280   3.123   2.333
   62   1HB   TYR  10          1HB       TYR  10  -0.886   4.400   2.177
   63   2HB   TYR  10          2HB       TYR  10  -0.286   2.921   2.900
   64    HD1  TYR  10           1HD      TYR  10  -0.873   4.551  -0.139
   65    HD2  TYR  10           2HD      TYR  10  -1.162   0.686   1.673
   66    HE1  TYR  10           1HE      TYR  10  -0.774   3.460  -2.433
   67    HE2  TYR  10           2HE      TYR  10  -1.062  -0.392  -0.627
   68    HH   TYR  10           HH       TYR  10  -1.480   0.130  -2.877
   69    H    GLU  11           H        GLU  11  -3.554   0.892   2.399
   70    HA   GLU  11           HA       GLU  11  -2.350  -0.432   4.694
   71   1HB   GLU  11          1HB       GLU  11  -5.084  -1.349   3.970
   72   2HB   GLU  11          2HB       GLU  11  -4.352  -1.154   5.550
   73   1HG   GLU  11          1HG       GLU  11  -5.792   0.637   5.685
   74   2HG   GLU  11          2HG       GLU  11  -4.497   1.467   4.844
   75    H    VAL  12           H        VAL  12  -3.456  -3.015   4.252
   76    HA   VAL  12           HA       VAL  12  -1.573  -3.763   2.250
   77    HB   VAL  12           HB       VAL  12  -1.875  -4.937   4.389
   78   1HG1  VAL  12          1HG1      VAL  12  -4.429  -6.128   3.302
   79   2HG1  VAL  12          2HG1      VAL  12  -3.781  -6.182   4.959
   80   3HG1  VAL  12          3HG1      VAL  12  -4.440  -4.661   4.311
   81   1HG2  VAL  12          1HG2      VAL  12  -2.453  -6.647   1.945
   82   2HG2  VAL  12          2HG2      VAL  12  -0.850  -6.098   2.490
   83   3HG2  VAL  12          3HG2      VAL  12  -1.792  -7.227   3.493
   84    H    HIS  13           H        HIS  13  -5.158  -3.728   2.584
   85    HA   HIS  13           HA       HIS  13  -5.619  -5.272   0.293
   86   1HB   HIS  13          1HB       HIS  13  -7.907  -4.728   0.593
   87   2HB   HIS  13          2HB       HIS  13  -7.205  -4.899   2.189
   88    HD1  HIS  13           1HD      HIS  13  -8.703  -3.335   3.506
   89    HD2  HIS  13           2HD      HIS  13  -7.080  -1.533   0.083
   90    HE1  HIS  13           1HE      HIS  13  -9.310  -0.861   3.645
   91    H    HIS  14           H        HIS  14  -4.308  -2.157   0.634
   92    HA   HIS  14           HA       HIS  14  -5.622  -1.166  -1.773
   93   1HB   HIS  14          1HB       HIS  14  -5.161   0.034   0.654
   94   2HB   HIS  14          2HB       HIS  14  -3.808   0.626  -0.290
   95    HD2  HIS  14           2HD      HIS  14  -5.030   1.486  -3.073
   96    HE1  HIS  14           1HE      HIS  14  -8.204   3.340  -0.927
   97    HE2  HIS  14           2HE      HIS  14  -6.909   3.205  -3.163
   98    H    GLN  15           H        GLN  15  -3.083  -3.096  -1.092
   99    HA   GLN  15           HA       GLN  15  -0.976  -1.782  -2.385
  100   1HB   GLN  15          1HB       GLN  15  -0.690  -3.694  -0.809
  101   2HB   GLN  15          2HB       GLN  15  -1.456  -4.765  -1.965
  102   1HG   GLN  15          1HG       GLN  15   1.033  -4.902  -2.082
  103   2HG   GLN  15          2HG       GLN  15   0.338  -4.376  -3.602
  104   1HE2  GLN  15          2HE2      GLN  15   1.975  -3.359  -0.668
  105   2HE2  GLN  15          1HE2      GLN  15   2.629  -1.869  -1.259
  106    H    LYS  16           H        LYS  16  -0.331  -1.744  -4.548
  107    HA   LYS  16           HA       LYS  16  -2.144  -3.125  -6.404
  108   1HB   LYS  16          1HB       LYS  16  -0.881  -0.380  -6.647
  109   2HB   LYS  16          2HB       LYS  16  -1.690  -1.208  -7.962
  110   1HG   LYS  16          1HG       LYS  16  -3.784  -1.335  -6.606
  111   2HG   LYS  16          2HG       LYS  16  -2.977  -0.533  -5.274
  112   1HD   LYS  16          1HD       LYS  16  -2.511   1.428  -6.856
  113   2HD   LYS  16          2HD       LYS  16  -3.538   0.637  -8.037
  114   1HE   LYS  16          1HE       LYS  16  -5.463   0.724  -6.498
  115   2HE   LYS  16          2HE       LYS  16  -4.455   1.359  -5.213
  116   1HZ   LYS  16          1HZ       LYS  16  -5.531   3.161  -6.217
  117   2HZ   LYS  16          2HZ       LYS  16  -3.985   3.249  -6.734
  118   3HZ   LYS  16          3HZ       LYS  16  -5.149   2.688  -7.733
  119   1HN   NH2  17          1HN       NH2  17   1.934  -3.347  -6.512
  120   2HN   NH2  17          2HN       NH2  17   1.054  -2.418  -5.310
  Start of MODEL   19
    1   1H    ACE   0          1H        ACE   0  -5.658  11.245  -7.038
    2   2H    ACE   0          2H        ACE   0  -6.785  10.387  -8.115
    3   3H    ACE   0          3H        ACE   0  -5.369   9.538  -7.449
    4    H    ASP   1           H        ASP   1  -7.997  11.633  -6.102
    5    HA   ASP   1           HA       ASP   1  -8.044  10.211  -3.674
    6   1HB   ASP   1          1HB       ASP   1  -9.952  12.058  -5.224
    7   2HB   ASP   1          2HB       ASP   1 -10.320  11.526  -3.595
    8    H    ALA   2           H        ALA   2  -9.316   9.483  -6.820
    9    HA   ALA   2           HA       ALA   2 -11.586   8.014  -5.807
   10   1HB   ALA   2          1HB       ALA   2 -12.076   7.649  -8.155
   11   2HB   ALA   2          2HB       ALA   2 -11.612   9.353  -7.936
   12   3HB   ALA   2          3HB       ALA   2 -10.449   8.195  -8.625
   13    H    GLU   3           H        GLU   3  -8.318   7.416  -7.201
   14    HA   GLU   3           HA       GLU   3  -8.792   4.601  -7.205
   15   1HB   GLU   3          1HB       GLU   3  -6.337   4.551  -7.937
   16   2HB   GLU   3          2HB       GLU   3  -7.440   5.402  -8.999
   17   1HG   GLU   3          1HG       GLU   3  -6.763   7.574  -8.040
   18   2HG   GLU   3          2HG       GLU   3  -5.755   6.772  -6.852
   19    H    PHE   4           H        PHE   4  -7.481   7.038  -5.043
   20    HA   PHE   4           HA       PHE   4  -6.889   4.916  -3.138
   21   1HB   PHE   4          1HB       PHE   4  -5.090   7.135  -4.218
   22   2HB   PHE   4          2HB       PHE   4  -4.856   6.592  -2.568
   23    HD1  PHE   4           1HD      PHE   4  -3.916   6.080  -5.906
   24    HD2  PHE   4           2HD      PHE   4  -4.621   3.973  -2.290
   25    HE1  PHE   4           1HE      PHE   4  -2.491   4.187  -6.732
   26    HE2  PHE   4           2HE      PHE   4  -3.196   2.079  -3.116
   27    HZ   PHE   4           HZ       PHE   4  -2.147   2.209  -5.327
   28    H    ARG   5           H        ARG   5  -9.002   5.664  -2.287
   29    HA   ARG   5           HA       ARG   5  -9.254   8.309  -1.405
   30   1HB   ARG   5          1HB       ARG   5 -11.186   6.761  -1.842
   31   2HB   ARG   5          2HB       ARG   5 -10.708   5.782  -0.469
   32   1HG   ARG   5          1HG       ARG   5 -12.519   7.329   0.179
   33   2HG   ARG   5          2HG       ARG   5 -11.053   7.715   1.058
   34   1HD   ARG   5          1HD       ARG   5 -11.623   9.122  -1.568
   35   2HD   ARG   5          2HD       ARG   5 -12.447   9.650  -0.114
   36    HE   ARG   5           HE       ARG   5  -9.767   9.481   0.646
   37   1HH1  ARG   5          1HH1      ARG   5 -11.854  11.617  -1.122
   38   2HH1  ARG   5          2HH1      ARG   5 -10.597  12.702  -1.612
   39   1HH2  ARG   5          2HH2      ARG   5  -8.018  10.873  -0.054
   40   2HH2  ARG   5          1HH2      ARG   5  -8.407  12.312  -0.937
   41    H    HIS   6           H        HIS   6  -7.761   5.378  -0.124
   42    HA   HIS   6           HA       HIS   6  -7.515   6.600   2.506
   43   1HB   HIS   6          1HB       HIS   6  -6.599   3.853   1.627
   44   2HB   HIS   6          2HB       HIS   6  -6.765   4.447   3.268
   45    HD2  HIS   6           2HD      HIS   6  -9.918   5.729   2.535
   46    HE1  HIS   6           1HE      HIS   6 -10.792   1.574   2.243
   47    HE2  HIS   6           2HE      HIS   6 -11.750   3.957   2.555
   48    H    ASP   7           H        ASP   7  -6.228   8.111   0.613
   49    HA   ASP   7           HA       ASP   7  -3.665   7.256   0.004
   50   1HB   ASP   7          1HB       ASP   7  -3.239   9.768  -0.303
   51   2HB   ASP   7          2HB       ASP   7  -4.563   9.095  -1.233
   52    H    SER   8           H        SER   8  -5.093   9.171   2.718
   53    HA   SER   8           HA       SER   8  -2.502   9.519   3.901
   54   1HB   SER   8          1HB       SER   8  -4.196  11.338   3.980
   55   2HB   SER   8          2HB       SER   8  -5.282  10.302   4.884
   56    HG   SER   8           HG       SER   8  -3.560  10.171   6.555
   57    H    GLY   9           H        GLY   9  -3.536   6.766   3.517
   58   1HA   GLY   9          1HA       GLY   9  -2.902   5.659   6.010
   59   2HA   GLY   9          2HA       GLY   9  -4.648   5.715   5.876
   60    H    TYR  10           H        TYR  10  -1.755   4.849   3.844
   61    HA   TYR  10           HA       TYR  10  -3.263   3.077   2.217
   62   1HB   TYR  10          1HB       TYR  10  -0.960   4.431   1.944
   63   2HB   TYR  10          2HB       TYR  10  -0.247   3.052   2.758
   64    HD1  TYR  10           1HD      TYR  10  -0.952   4.427  -0.375
   65    HD2  TYR  10           2HD      TYR  10  -0.981   0.680   1.691
   66    HE1  TYR  10           1HE      TYR  10  -0.786   3.194  -2.592
   67    HE2  TYR  10           2HE      TYR  10  -0.815  -0.539  -0.533
   68    HH   TYR  10           HH       TYR  10  -0.630   1.285  -3.580
   69    H    GLU  11           H        GLU  11  -3.515   0.855   2.311
   70    HA   GLU  11           HA       GLU  11  -2.220  -0.446   4.570
   71   1HB   GLU  11          1HB       GLU  11  -4.964  -1.400   3.951
   72   2HB   GLU  11          2HB       GLU  11  -4.186  -1.163   5.503
   73   1HG   GLU  11          1HG       GLU  11  -5.653   0.607   5.644
   74   2HG   GLU  11          2HG       GLU  11  -4.391   1.439   4.758
   75    H    VAL  12           H        VAL  12  -3.380  -3.037   4.158
   76    HA   VAL  12           HA       VAL  12  -1.511  -3.785   2.132
   77    HB   VAL  12           HB       VAL  12  -1.669  -4.960   4.249
   78   1HG1  VAL  12          1HG1      VAL  12  -4.427  -5.882   3.378
   79   2HG1  VAL  12          2HG1      VAL  12  -3.581  -6.291   4.890
   80   3HG1  VAL  12          3HG1      VAL  12  -4.118  -4.620   4.595
   81   1HG2  VAL  12          1HG2      VAL  12  -2.555  -6.718   1.935
   82   2HG2  VAL  12          2HG2      VAL  12  -0.888  -6.181   2.253
   83   3HG2  VAL  12          3HG2      VAL  12  -1.712  -7.256   3.408
   84    H    HIS  13           H        HIS  13  -5.087  -3.815   2.566
   85    HA   HIS  13           HA       HIS  13  -5.590  -5.394   0.313
   86   1HB   HIS  13          1HB       HIS  13  -7.880  -4.837   0.647
   87   2HB   HIS  13          2HB       HIS  13  -7.140  -5.016   2.226
   88    HD1  HIS  13           1HD      HIS  13  -8.490  -3.429   3.641
   89    HD2  HIS  13           2HD      HIS  13  -7.167  -1.667   0.071
   90    HE1  HIS  13           1HE      HIS  13  -9.116  -0.960   3.788
   91    H    HIS  14           H        HIS  14  -4.461  -2.156   0.641
   92    HA   HIS  14           HA       HIS  14  -5.732  -1.303  -1.825
   93   1HB   HIS  14          1HB       HIS  14  -5.143  -0.013   0.557
   94   2HB   HIS  14          2HB       HIS  14  -3.886   0.564  -0.520
   95    HD2  HIS  14           2HD      HIS  14  -5.353   1.266  -3.229
   96    HE1  HIS  14           1HE      HIS  14  -8.383   3.153  -0.913
   97    HE2  HIS  14           2HE      HIS  14  -7.274   2.939  -3.241
   98    H    GLN  15           H        GLN  15  -2.818  -2.753  -0.664
   99    HA   GLN  15           HA       GLN  15  -1.071  -1.658  -2.563
  100   1HB   GLN  15          1HB       GLN  15  -0.375  -2.811  -0.441
  101   2HB   GLN  15          2HB       GLN  15  -0.908  -4.338  -1.116
  102   1HG   GLN  15          1HG       GLN  15   0.950  -2.767  -2.851
  103   2HG   GLN  15          2HG       GLN  15   1.649  -3.357  -1.357
  104   1HE2  GLN  15          1HE2      GLN  15   1.020  -4.056  -4.518
  105   2HE2  GLN  15          2HE2      GLN  15   1.177  -5.781  -4.507
  106    H    LYS  16           H        LYS  16  -3.327  -4.438  -2.515
  107    HA   LYS  16           HA       LYS  16  -2.469  -5.103  -5.237
  108   1HB   LYS  16          1HB       LYS  16  -4.030  -6.727  -3.205
  109   2HB   LYS  16          2HB       LYS  16  -3.653  -7.250  -4.834
  110   1HG   LYS  16          1HG       LYS  16  -1.212  -7.031  -4.348
  111   2HG   LYS  16          2HG       LYS  16  -1.578  -6.481  -2.725
  112   1HD   LYS  16          1HD       LYS  16  -2.681  -8.642  -2.207
  113   2HD   LYS  16          2HD       LYS  16  -2.425  -9.193  -3.850
  114   1HE   LYS  16          1HE       LYS  16  -0.671 -10.158  -2.473
  115   2HE   LYS  16          2HE       LYS  16   0.072  -8.948  -3.500
  116   1HZ   LYS  16          1HZ       LYS  16  -0.811  -8.414  -0.751
  117   2HZ   LYS  16          2HZ       LYS  16   0.719  -8.816  -1.153
  118   3HZ   LYS  16          3HZ       LYS  16   0.069  -7.424  -1.705
  119   1HN   NH2  17          1HN       NH2  17  -5.601  -2.912  -5.239
  120   2HN   NH2  17          2HN       NH2  17  -4.051  -2.771  -4.425
  Start of MODEL   20
    1   1H    ACE   0          1H        ACE   0 -15.410  10.184  -5.345
    2   2H    ACE   0          2H        ACE   0 -14.236  11.355  -4.700
    3   3H    ACE   0          3H        ACE   0 -14.628   9.886  -3.774
    4    H    ASP   1           H        ASP   1 -12.030  10.192  -4.042
    5    HA   ASP   1           HA       ASP   1 -11.032   9.176  -6.512
    6   1HB   ASP   1          1HB       ASP   1  -9.763   9.177  -3.717
    7   2HB   ASP   1          2HB       ASP   1  -8.919   9.309  -5.247
    8    H    ALA   2           H        ALA   2 -12.283   7.196  -6.805
    9    HA   ALA   2           HA       ALA   2 -12.324   5.166  -4.872
   10   1HB   ALA   2          1HB       ALA   2 -13.926   5.350  -6.733
   11   2HB   ALA   2          2HB       ALA   2 -12.617   5.053  -7.902
   12   3HB   ALA   2          3HB       ALA   2 -13.102   3.772  -6.765
   13    H    GLU   3           H        GLU   3  -9.849   6.334  -7.042
   14    HA   GLU   3           HA       GLU   3  -8.481   3.904  -7.333
   15   1HB   GLU   3          1HB       GLU   3  -7.526   6.790  -7.577
   16   2HB   GLU   3          2HB       GLU   3  -6.575   5.399  -8.058
   17   1HG   GLU   3          1HG       GLU   3  -7.655   6.177 -10.059
   18   2HG   GLU   3          2HG       GLU   3  -8.508   4.718  -9.593
   19    H    PHE   4           H        PHE   4  -8.170   6.712  -5.073
   20    HA   PHE   4           HA       PHE   4  -6.932   4.976  -3.141
   21   1HB   PHE   4          1HB       PHE   4  -5.567   7.245  -4.664
   22   2HB   PHE   4          2HB       PHE   4  -5.086   6.937  -3.007
   23    HD1  PHE   4           1HD      PHE   4  -4.495   6.109  -6.373
   24    HD2  PHE   4           2HD      PHE   4  -4.442   4.446  -2.469
   25    HE1  PHE   4           1HE      PHE   4  -2.931   4.310  -7.160
   26    HE2  PHE   4           2HE      PHE   4  -2.878   2.648  -3.256
   27    HZ   PHE   4           HZ       PHE   4  -2.142   2.601  -5.592
   28    H    ARG   5           H        ARG   5  -8.998   5.556  -2.094
   29    HA   ARG   5           HA       ARG   5  -9.216   8.312  -1.328
   30   1HB   ARG   5          1HB       ARG   5 -11.009   6.060  -1.570
   31   2HB   ARG   5          2HB       ARG   5 -11.078   6.608   0.093
   32   1HG   ARG   5          1HG       ARG   5 -11.481   8.356  -2.381
   33   2HG   ARG   5          2HG       ARG   5 -12.745   7.802  -1.301
   34   1HD   ARG   5          1HD       ARG   5 -12.412   9.731  -0.134
   35   2HD   ARG   5          2HD       ARG   5 -10.936   8.999   0.463
   36    HE   ARG   5           HE       ARG   5 -11.056  10.729  -1.990
   37   1HH1  ARG   5          1HH1      ARG   5  -9.457   9.705   0.971
   38   2HH1  ARG   5          2HH1      ARG   5  -7.977  10.528   0.608
   39   1HH2  ARG   5          1HH2      ARG   5  -9.165  11.953  -2.388
   40   2HH2  ARG   5          2HH2      ARG   5  -7.842  11.887  -1.272
   41    H    HIS   6           H        HIS   6  -7.393   5.694  -0.332
   42    HA   HIS   6           HA       HIS   6  -7.439   6.632   2.445
   43   1HB   HIS   6          1HB       HIS   6  -6.542   3.913   1.455
   44   2HB   HIS   6          2HB       HIS   6  -6.658   4.441   3.122
   45    HD2  HIS   6           2HD      HIS   6  -9.796   5.787   2.628
   46    HE1  HIS   6           1HE      HIS   6 -10.765   1.690   2.004
   47    HE2  HIS   6           2HE      HIS   6 -11.661   4.051   2.568
   48    H    ASP   7           H        ASP   7  -6.101   8.159   0.540
   49    HA   ASP   7           HA       ASP   7  -3.540   7.340  -0.026
   50   1HB   ASP   7          1HB       ASP   7  -3.078   9.832  -0.251
   51   2HB   ASP   7          2HB       ASP   7  -4.461   9.255  -1.160
   52    H    SER   8           H        SER   8  -4.926   9.274   2.716
   53    HA   SER   8           HA       SER   8  -2.335   9.415   3.948
   54   1HB   SER   8          1HB       SER   8  -5.067  10.464   4.810
   55   2HB   SER   8          2HB       SER   8  -3.587  10.738   5.707
   56    HG   SER   8           HG       SER   8  -3.970  11.512   2.942
   57    H    GLY   9           H        GLY   9  -3.351   6.744   3.592
   58   1HA   GLY   9          1HA       GLY   9  -2.985   5.647   6.123
   59   2HA   GLY   9          2HA       GLY   9  -4.714   5.777   5.873
   60    H    TYR  10           H        TYR  10  -1.773   4.829   3.942
   61    HA   TYR  10           HA       TYR  10  -3.271   3.080   2.290
   62   1HB   TYR  10          1HB       TYR  10  -0.929   4.383   2.085
   63   2HB   TYR  10          2HB       TYR  10  -0.272   2.982   2.908
   64    HD1  TYR  10           1HD      TYR  10  -0.939   4.393  -0.238
   65    HD2  TYR  10           2HD      TYR  10  -0.963   0.638   1.812
   66    HE1  TYR  10           1HE      TYR  10  -0.749   3.171  -2.460
   67    HE2  TYR  10           2HE      TYR  10  -0.772  -0.572  -0.417
   68    HH   TYR  10           HH       TYR  10  -0.617   1.267  -3.458
   69    H    GLU  11           H        GLU  11  -3.523   0.846   2.346
   70    HA   GLU  11           HA       GLU  11  -2.360  -0.463   4.671
   71   1HB   GLU  11          1HB       GLU  11  -5.078  -1.390   3.914
   72   2HB   GLU  11          2HB       GLU  11  -4.378  -1.160   5.503
   73   1HG   GLU  11          1HG       GLU  11  -5.837   0.622   5.566
   74   2HG   GLU  11          2HG       GLU  11  -4.518   1.443   4.754
   75    H    VAL  12           H        VAL  12  -3.543  -3.041   4.194
   76    HA   VAL  12           HA       VAL  12  -1.571  -3.823   2.285
   77    HB   VAL  12           HB       VAL  12  -1.949  -4.976   4.417
   78   1HG1  VAL  12          1HG1      VAL  12  -4.493  -6.138   3.278
   79   2HG1  VAL  12          2HG1      VAL  12  -3.888  -6.186   4.951
   80   3HG1  VAL  12          3HG1      VAL  12  -4.505  -4.662   4.271
   81   1HG2  VAL  12          1HG2      VAL  12  -2.495  -6.711   1.984
   82   2HG2  VAL  12          2HG2      VAL  12  -0.896  -6.173   2.552
   83   3HG2  VAL  12          3HG2      VAL  12  -1.872  -7.275   3.553
   84    H    HIS  13           H        HIS  13  -5.172  -3.820   2.497
   85    HA   HIS  13           HA       HIS  13  -5.548  -5.382   0.214
   86   1HB   HIS  13          1HB       HIS  13  -7.851  -4.786   0.396
   87   2HB   HIS  13          2HB       HIS  13  -7.215  -5.002   2.014
   88    HD1  HIS  13           1HD      HIS  13  -8.604  -3.409   3.379
   89    HD2  HIS  13           2HD      HIS  13  -7.070  -1.624  -0.093
   90    HE1  HIS  13           1HE      HIS  13  -9.202  -0.933   3.524
   91    H    HIS  14           H        HIS  14  -4.448  -2.132   0.623
   92    HA   HIS  14           HA       HIS  14  -5.608  -1.240  -1.873
   93   1HB   HIS  14          1HB       HIS  14  -5.055   0.007   0.526
   94   2HB   HIS  14          2HB       HIS  14  -3.730   0.547  -0.486
   95    HD2  HIS  14           2HD      HIS  14  -4.983   1.416  -3.219
   96    HE1  HIS  14           1HE      HIS  14  -8.147   3.265  -1.055
   97    HE2  HIS  14           2HE      HIS  14  -6.868   3.129  -3.300
   98    H    GLN  15           H        GLN  15  -2.803  -2.860  -0.743
   99    HA   GLN  15           HA       GLN  15  -0.948  -1.728  -2.519
  100   1HB   GLN  15          1HB       GLN  15  -0.522  -3.137  -0.389
  101   2HB   GLN  15          2HB       GLN  15  -0.837  -4.547  -1.381
  102   1HG   GLN  15          1HG       GLN  15   0.993  -2.832  -2.820
  103   2HG   GLN  15          2HG       GLN  15   1.596  -3.017  -1.185
  104   1HE2  GLN  15          2HE2      GLN  15   0.589  -4.681  -4.102
  105   2HE2  GLN  15          1HE2      GLN  15   1.412  -6.179  -3.823
  106    H    LYS  16           H        LYS  16  -3.666  -3.802  -2.955
  107    HA   LYS  16           HA       LYS  16  -2.709  -4.411  -5.655
  108   1HB   LYS  16          1HB       LYS  16  -3.005  -6.327  -3.639
  109   2HB   LYS  16          2HB       LYS  16  -4.469  -6.476  -4.590
  110   1HG   LYS  16          1HG       LYS  16  -1.676  -6.397  -5.822
  111   2HG   LYS  16          2HG       LYS  16  -2.497  -7.887  -5.399
  112   1HD   LYS  16          1HD       LYS  16  -3.669  -5.789  -7.285
  113   2HD   LYS  16          2HD       LYS  16  -2.761  -7.185  -7.832
  114   1HE   LYS  16          1HE       LYS  16  -4.518  -8.613  -7.494
  115   2HE   LYS  16          2HE       LYS  16  -4.910  -7.913  -5.936
  116   1HZ   LYS  16          1HZ       LYS  16  -5.607  -6.741  -8.539
  117   2HZ   LYS  16          2HZ       LYS  16  -6.637  -7.519  -7.539
  118   3HZ   LYS  16          3HZ       LYS  16  -5.978  -6.095  -7.086
  119   1HN   NH2  17          1HN       NH2  17  -5.894  -2.344  -5.197
  120   2HN   NH2  17          2HN       NH2  17  -4.315  -2.272  -4.432