*HEADER    METAL BINDING PROTEIN                   18-APR-05   1ZE7              
*TITLE     ZINC-BINDING DOMAIN OF ALZHEIMER'S DISEASE AMYLOID BETA-              
*TITLE    2 PEPTIDE IN WATER SOLUTION AT PH 6.5                                  
*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    IRREGULAR STRUCTURE                                                   
*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 1ZE7    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  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#) 3.3 0.7 0.7
assign (resid   1 and  name    HN)(resid   1 and  name   HB#) 3.5 0.7 0.7
assign (resid   1 and  name    HA)(resid   1 and  name   HB1) 3.4 0.7 0.7
assign (resid   1 and  name    HA)(resid   1 and  name   HB2) 3.4 0.7 0.7

assign (resid   2 and  name    HN)(resid   2 and  name   HB#) 3.7 0.5 0.5
assign (resid   2 and  name    HN)(resid   2 and  name   HB#) 3.7 0.5 0.5
assign (resid   2 and  name    HN)(resid   2 and  name   HB#) 3.7 0.5 0.5

assign (resid   2 and  name    HA)(resid   2 and  name   HB#) 3.6 0.5 0.5
assign (resid   2 and  name    HA)(resid   2 and  name   HB#) 3.6 0.5 0.5
assign (resid   2 and  name    HA)(resid   2 and  name   HB#) 3.6 0.5 0.5

assign (resid   3 and  name    HN)(resid   3 and  name    HA) 3.1 0.6 0.6
assign (resid   3 and  name    HN)(resid   3 and  name   HG#) 3.8 0.8 0.8

assign (resid   3 and  name    HA)(resid   3 and  name   HB#) 3.2 0.5 0.5
assign (resid   3 and  name    HA)(resid   3 and  name   HB#) 3.2 0.5 0.5

assign (resid   3 and  name    HA)(resid   3 and  name   HG#) 4.0 0.4 0.4
assign (resid   3 and  name    HA)(resid   3 and  name   HG#) 3.7 0.7 0.7

assign (resid   4 and  name    HN)(resid   4 and  name    HA) 3.1 0.6 0.6
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#) 3.0 0.6 0.6

assign (resid   4 and  name    HN)(resid   4 and  name   HD#) 4.2 0.7 0.7
assign (resid   4 and  name    HN)(resid   4 and  name   HD#) 4.2 0.7 0.7

assign (resid   4 and  name    HA)(resid   4 and  name   HB#) 2.9 0.6 0.6
assign (resid   4 and  name    HA)(resid   4 and  name   HE#) 4.8 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   HB#)(resid   4 and  name   HD#) 3.1 0.5 0.5
assign (resid   4 and  name   HB#)(resid   4 and  name   HE#) 4.6 0.8 0.8
assign (resid   4 and  name   HB#)(resid   4 and  name   HE#) 4.7 0.8 0.8

assign (resid   5 and  name    HN)(resid   5 and  name    HA) 3.1 0.6 0.6

assign (resid   5 and  name    HN)(resid   5 and  name   HB#) 3.1 0.5 0.5
assign (resid   5 and  name    HN)(resid   5 and  name   HB#) 3.1 0.5 0.5

assign (resid   5 and  name    HN)(resid   5 and  name   HG#) 3.4 0.7 0.7
assign (resid   5 and  name    HN)(resid   5 and  name   HG#) 3.5 0.7 0.7

assign (resid   5 and  name    HA)(resid   5 and  name   HB#) 3.6 0.6 0.6
assign (resid   5 and  name    HA)(resid   5 and  name   HB#) 3.6 0.6 0.6

assign (resid   5 and  name    HA)(resid   5 and  name   HG#) 3.3 0.7 0.7
assign (resid   5 and  name    HA)(resid   5 and  name   HG#) 3.4 0.7 0.7

assign (resid   5 and  name   HB#)(resid   5 and  name   HD#) 3.5 0.6 0.6
assign (resid   5 and  name   HB#)(resid   5 and  name   HD#) 3.5 0.6 0.6

assign (resid   5 and  name   HB#)(resid   5 and  name   HD#) 3.7 0.6 0.6
assign (resid   5 and  name   HB#)(resid   5 and  name   HD#) 3.7 0.6 0.6

assign (resid   5 and  name   HB#)(resid   5 and  name    HE) 4.2 0.7 0.7
assign (resid   5 and  name   HB#)(resid   5 and  name    HE) 4.2 0.7 0.7

assign (resid   5 and  name   HG#)(resid   5 and  name   HD#) 3.3 0.5 0.5
assign (resid   5 and  name   HG#)(resid   5 and  name   HD#) 3.3 0.5 0.5

assign (resid   5 and  name   HG#)(resid   5 and  name   HD#) 3.5 0.6 0.6
assign (resid   5 and  name   HG#)(resid   5 and  name   HD#) 3.5 0.6 0.6

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   HD#)(resid   5 and  name    HE) 3.7 0.6 0.6
assign (resid   5 and  name   HD#)(resid   5 and  name    HE) 3.7 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    HN)(resid   6 and  name   HB#) 3.1 0.6 0.6
assign (resid   6 and  name    HN)(resid   6 and  name   HB#) 3.3 0.7 0.7
assign (resid   6 and  name    HA)(resid   6 and  name   HB#) 3.0 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    HA)(resid   6 and  name   HD2) 3.8 0.8 0.8

assign (resid   7 and  name    HN)(resid   7 and  name    HA) 3.3 0.7 0.7
assign (resid   7 and  name    HN)(resid   7 and  name   HB#) 3.1 0.6 0.6
assign (resid   7 and  name    HN)(resid   7 and  name   HB#) 3.0 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#) 3.4 0.4 0.4

assign (resid   8 and  name    HN)(resid   8 and  name    HA) 3.1 0.6 0.6

assign (resid   8 and  name    HN)(resid   8 and  name   HB#) 3.1 0.6 0.6
assign (resid   8 and  name    HN)(resid   8 and  name   HB#) 3.1 0.6 0.6

assign (resid   8 and  name    HA)(resid   8 and  name   HB#) 3.7 0.6 0.6
assign (resid   8 and  name    HA)(resid   8 and  name   HB#) 3.7 0.6 0.6

assign (resid  10 and  name    HN)(resid  10 and  name    HA) 3.0 0.6 0.6
assign (resid  10 and  name    HN)(resid  10 and  name   HB#) 2.8 0.6 0.6
assign (resid  10 and  name    HN)(resid  10 and  name   HB#) 3.0 0.6 0.6
assign (resid  10 and  name    HN)(resid  10 and  name   HD#) 3.9 0.7 0.7
assign (resid  10 and  name    HA)(resid  10 and  name   HB#) 2.8 0.6 0.6

assign (resid  10 and  name    HA)(resid  10 and  name   HD#) 3.2 0.6 0.6
assign (resid  10 and  name    HA)(resid  10 and  name   HD#) 3.2 0.6 0.6

assign (resid  10 and  name    HA)(resid  10 and  name   HE#) 4.8 0.8 0.8
assign (resid  10 and  name   HB1)(resid  10 and  name   HB2) 2.1 0.5 0.5
assign (resid  10 and  name   HB1)(resid  10 and  name   HD#) 3.1 0.5 0.5
assign (resid  10 and  name   HB2)(resid  10 and  name   HD#) 3.1 0.5 0.5
assign (resid  10 and  name   HB#)(resid  10 and  name   HE#) 4.6 0.8 0.8
assign (resid  10 and  name   HB#)(resid  10 and  name   HE#) 4.6 0.8 0.8

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  11 and  name    HN)(resid  11 and  name   HB#) 3.2 0.6 0.6

assign (resid  11 and  name    HN)(resid  11 and  name   HG#) 3.7 0.6 0.6
assign (resid  11 and  name    HN)(resid  11 and  name   HG#) 3.7 0.6 0.6

assign (resid  11 and  name    HA)(resid  11 and  name   HB#) 3.0 0.6 0.6

assign (resid  11 and  name    HA)(resid  11 and  name   HG#) 3.5 0.6 0.6
assign (resid  11 and  name    HA)(resid  11 and  name   HG#) 3.5 0.6 0.6

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#) 3.7 0.6 0.6
assign (resid  12 and  name    HA)(resid  12 and  name  HG2#) 3.6 0.6 0.6
assign (resid  12 and  name    HB)(resid  12 and  name  HG1#) 3.3 0.5 0.5
assign (resid  12 and  name    HB)(resid  12 and  name  HG2#) 3.3 0.5 0.5
assign (resid  12 and  name  HG1#)(resid  12 and  name  HG2#) 4.2 0.5 0.5

assign (resid  13 and  name    HN)(resid  13 and  name    HA) 3.4 0.7 0.7
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) 3.5 0.7 0.7
assign (resid  13 and  name    HA)(resid  13 and  name   HB1) 3.5 0.7 0.7
assign (resid  13 and  name    HA)(resid  13 and  name   HB2) 2.9 0.6 0.6
assign (resid  13 and  name    HA)(resid  13 and  name   HD2) 4.0 0.8 0.8
assign (resid  13 and  name   HB2)(resid  13 and  name   HD2) 3.7 0.7 0.7

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   HB#) 3.5 0.7 0.7
assign (resid  14 and  name    HN)(resid  14 and  name   HB#) 3.5 0.7 0.7

assign (resid  14 and  name    HA)(resid  14 and  name   HB#) 3.1 0.5 0.5
assign (resid  14 and  name    HA)(resid  14 and  name   HB#) 3.1 0.5 0.5

assign (resid  14 and  name   HB#)(resid  14 and  name   HD2) 3.1 0.6 0.6

assign (resid  15 and  name    HN)(resid  15 and  name    HA) 3.6 0.7 0.7
assign (resid  15 and  name    HN)(resid  15 and  name   HB#) 3.5 0.7 0.7
assign (resid  15 and  name    HN)(resid  15 and  name   HB#) 4.0 0.8 0.8
assign (resid  15 and  name    HN)(resid  15 and  name   HG#) 4.2 0.8 0.8
assign (resid  15 and  name    HN)(resid  15 and  name   HG#) 4.4 0.9 0.9

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   HB#) 3.4 0.7 0.7
assign (resid  16 and  name    HA)(resid  16 and  name   HB#) 3.6 0.7 0.7
assign (resid  16 and  name   HB#)(resid  16 and  name   HG#) 3.0 0.6 0.6
assign (resid  16 and  name   HB#)(resid  16 and  name   HG#) 4.0 0.8 0.8
assign (resid  16 and  name   HB#)(resid  16 and  name   HG#) 3.3 0.7 0.7


assign (resid   2 and  name    HA)(resid   3 and  name    HN) 2.8 0.6 0.6

assign (resid   2 and  name   HB#)(resid   3 and  name    HN) 4.1 0.7 0.7
assign (resid   2 and  name   HB#)(resid   3 and  name    HN) 4.1 0.7 0.7
assign (resid   2 and  name   HB#)(resid   3 and  name    HN) 4.1 0.7 0.7

assign (resid   3 and  name    HN)(resid   4 and  name    HN) 3.5 0.7 0.7
assign (resid   3 and  name    HA)(resid   4 and  name    HN) 2.6 0.5 0.5

assign (resid   3 and  name   HB#)(resid   4 and  name    HN) 3.7 0.6 0.6
assign (resid   3 and  name   HB#)(resid   4 and  name    HN) 3.7 0.6 0.6

assign (resid   4 and  name    HA)(resid   5 and  name    HN) 2.6 0.5 0.5
assign (resid   4 and  name   HB#)(resid   5 and  name    HN) 3.8 0.3 0.3
assign (resid   4 and  name   HB#)(resid   5 and  name    HN) 3.9 0.7 0.7
assign (resid   4 and  name   HD#)(resid   5 and  name    HN) 4.0 0.8 0.8

assign (resid   5 and  name    HN)(resid   6 and  name    HN) 3.7 0.7 0.7
assign (resid   5 and  name    HA)(resid   6 and  name    HN) 2.7 0.5 0.5
assign (resid   5 and  name   HB#)(resid   6 and  name   HD2) 4.6 0.8 0.8

assign (resid   6 and  name    HA)(resid   7 and  name    HN) 2.6 0.5 0.5
assign (resid   6 and  name   HB#)(resid   7 and  name    HN) 3.6 0.6 0.6
assign (resid   6 and  name   HB#)(resid   7 and  name    HN) 3.6 0.7 0.7

assign (resid   7 and  name    HA)(resid   8 and  name    HN) 2.7 0.5 0.5
assign (resid   7 and  name   HB#)(resid   8 and  name    HN) 3.2 0.6 0.6
assign (resid   7 and  name   HB#)(resid   8 and  name    HN) 3.3 0.7 0.7

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

assign (resid   9 and  name    HN)(resid  10 and  name    HN) 3.1 0.6 0.6

assign (resid   9 and  name   HA#)(resid  10 and  name    HN) 3.0 0.5 0.5
assign (resid   9 and  name   HA#)(resid  10 and  name    HN) 3.0 0.5 0.5

assign (resid  10 and  name    HN)(resid  11 and  name    HN) 3.2 0.6 0.6
assign (resid  10 and  name   HB#)(resid  11 and  name    HN) 3.5 0.7 0.7
assign (resid  10 and  name   HB#)(resid  11 and  name    HN) 3.3 0.7 0.7
assign (resid  10 and  name   HD#)(resid  11 and  name    HN) 3.8 0.8 0.8

assign (resid  11 and  name    HA)(resid  12 and  name    HN) 2.5 0.5 0.5
assign (resid  11 and  name    HA)(resid  12 and  name  HG2#) 5.0 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   HG#)(resid  12 and  name    HN) 4.7 0.6 0.6
assign (resid  11 and  name   HG#)(resid  12 and  name    HN) 4.7 0.6 0.6

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) 4.5 0.7 0.7
assign (resid  12 and  name  HG2#)(resid  13 and  name    HN) 4.9 0.7 0.6
assign (resid  12 and  name  HG1#)(resid  13 and  name    HA) 5.3 0.9 0.9
assign (resid  12 and  name  HG1#)(resid  13 and  name   HD2) 5.1 0.8 0.8
assign (resid  12 and  name  HG2#)(resid  13 and  name   HD2) 5.7 0.9 0.9

assign (resid  13 and  name    HN)(resid  14 and  name    HN) 3.9 0.8 0.8
assign (resid  13 and  name    HA)(resid  14 and  name    HN) 3.2 0.6 0.6
assign (resid  13 and  name   HB2)(resid  14 and  name    HN) 4.3 0.9 0.9
assign (resid  13 and  name   HB2)(resid  14 and  name   HB#) 3.7 0.7 0.7

assign (resid  14 and  name    HA)(resid  15 and  name    HN) 3.1 0.6 0.6

assign (resid  14 and  name   HB#)(resid  15 and  name    HN) 4.7 0.6 0.6
assign (resid  14 and  name   HB#)(resid  15 and  name    HN) 4.7 0.6 0.6


assign (resid  15 and  name    HN)(resid  16 and  name    HN) 4.0 0.8 0.8
assign (resid  15 and  name   HB#)(resid  16 and  name    HN) 4.0 0.8 0.8


assign (resid   1 and  name   HB#)(resid   4 and  name    HN) 4.8 1.0 1.0

assign (resid   6 and  name    HA)(resid   8 and  name    HN) 4.5 0.9 0.9

assign (resid   7 and  name    HA)(resid   9 and  name    HN) 4.5 0.9 0.9
assign (resid   7 and  name   HB#)(resid   9 and  name    HN) 4.9 1.0 1.0

assign (resid   8 and  name    HA)(resid  10 and  name    HN) 4.2 0.8 0.8

assign (resid  10 and  name   HD#)(resid  12 and  name    HA) 3.8 0.8 0.8
assign (resid  10 and  name   HD#)(resid  12 and  name  HG1#) 5.8 1.0 1.0
assign (resid  10 and  name   HD#)(resid  12 and  name  HG2#) 5.7 0.9 0.9
assign (resid  10 and  name   HE#)(resid  12 and  name    HA) 4.0 0.8 0.8
assign (resid  10 and  name   HE#)(resid  12 and  name  HG1#) 5.1 1.0 1.0
assign (resid  10 and  name   HE#)(resid  12 and  name  HG2#) 5.5 0.9 0.9

assign (resid  10 and  name   HD#)(resid  14 and  name   HB#) 4.7 0.8 0.8


CONSTRAINTES ON DISTANCES (ambigous)
assign (resid 12 and name HG2*)
       (resid 12 and name HN or resid 13 and name HE1)
        2.9 0.6 0.6

assign (resid 12 and name HG1*)
       (resid 12 and name HN or resid 13 and name HE1)
        3.4 0.7 0.7

assign (resid 16 and name HN or resid 6 and name HN)
       (resid 16 and name HD* or resid 5 and name HB*)
        3.2 0.6 0.6

assign (resid 16 and name HN or resid 6 and name HN)
       (resid 16 and name HG# or resid 5 and name HG#)
        3.9 0.8 0.8

assign (resid 16 and name HN or resid 6 and name HN)
       (resid 16 and name HG# or resid 5 and name HG#)
        3.8 0.8 0.8

assign (resid 12 and name HN or resid 13 and name HE1)
       (resid 12 and name HB or resid 11 and name HB#)
        2.8 0.6 0.6

assign (resid 11 and name HN or resid 2 and name HN or resid 8 and name HN)
       (resid 11 and name HB# or resid 12 and name HB)
        2.9 0.6 0.6

assign (resid 9 and name HN)
       (resid 9 and name HA* or resid 8 and name HB*)
        2.4 0.5 0.5

assign (resid 16 and name HN)
       (resid 15 and name HA or resid 16 and name HA)
        2.8 0.6 0.6

assign (resid 14 and name HE1)
       (resid 11 and name HA or resid 2 and name HA)
        3.9 0.8 0.8

assign (resid 2 and name HA or resid 11 and name HA)
       (resid 2 and name HN or resid 11 and name HN)
        2.8 0.6 0.6

assign (resid 4 and name HA or resid 10 and name HA)
       (resid 4 and name HD* or resid 6 and name HD2 or resid 13 and name HD2 or resid 14 and name HD2)
        2.9 0.6 0.6

assign (resid 5 and name HB* and resid 16 and name HD*)
       (resid 5 and name HG# or resid 16 and name HG#)
        2.4 0.5 0.5

assign (resid 5 and name HB* or resid 16 and name HD*)
       (resid 5 and name HG# or resid 16 and name HG#)
        2.4 0.5 0.5

assign (resid 8 and name HA)
       (resid 9 and name HA* or resid 12 and name HA)
        3.2 0.6 0.6

assign (resid 5 and name HA)
       (resid 5 and name HD* or resid 6 and name HB#)
        3.5 0.7 0.7

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

assign (resid 13 and name HN)
       (resid 12 and name HN or resid 13 and name HE1)
        3.7 0.7 0.7

assign (resid 4 and name HB# or resid 10 and name HB#)
       (resid 4 and name HD* or resid 6 and name HD2 or resid 13 and name HD2 or resid 14 and name HD2)
        2.7 0.5 0.5

assign (resid 2 and name HN or resid 11 and name HN)
       (resid 1 and name HA or resid 10 and name HA)
        2.3 0.5 0.5

assign (resid 11 and name HA or resid 16 and name HA)
       (resid 11 and name HB# or resid 16 and name HB# or resid 12 and name HB)
        2.6 0.5 0.5

assign (resid 12 and name HN or resid 13 and name HE1)
       (resid 12 and name HA or resid 9 and name HA* or resid 8 and name HB*)
        3.2 0.6 0.6




  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   0          1H        ACE   0   2.454  -7.585  -8.637
    2   2H    ACE   0          2H        ACE   0   0.897  -8.443  -8.721
    3   3H    ACE   0          3H        ACE   0   2.363  -9.309  -8.203
    4    H    ASP   1           H        ASP   1   0.892  -6.121  -7.333
    5    HA   ASP   1           HA       ASP   1   1.521  -6.635  -4.572
    6   1HB   ASP   1          1HB       ASP   1   0.576  -4.311  -4.388
    7   2HB   ASP   1          2HB       ASP   1   1.715  -4.397  -5.717
    8    H    ALA   2           H        ALA   2  -1.097  -7.340  -6.707
    9    HA   ALA   2           HA       ALA   2  -3.197  -7.096  -4.803
   10   1HB   ALA   2          1HB       ALA   2  -2.960  -8.652  -7.410
   11   2HB   ALA   2          2HB       ALA   2  -4.472  -8.368  -6.515
   12   3HB   ALA   2          3HB       ALA   2  -3.587  -6.997  -7.224
   13    H    GLU   3           H        GLU   3  -0.948  -9.683  -5.888
   14    HA   GLU   3           HA       GLU   3  -2.254 -11.615  -4.257
   15   1HB   GLU   3          1HB       GLU   3   0.499 -11.820  -5.542
   16   2HB   GLU   3          2HB       GLU   3  -0.536 -13.143  -5.040
   17   1HG   GLU   3          1HG       GLU   3  -1.192 -13.148  -7.236
   18   2HG   GLU   3          2HG       GLU   3  -2.249 -11.843  -6.734
   19    H    PHE   4           H        PHE   4  -0.516  -8.945  -3.450
   20    HA   PHE   4           HA       PHE   4   0.433 -10.204  -1.006
   21   1HB   PHE   4          1HB       PHE   4   2.263  -9.945  -2.874
   22   2HB   PHE   4          2HB       PHE   4   2.066  -8.214  -2.681
   23    HD1  PHE   4           1HD      PHE   4   2.509 -11.159  -0.412
   24    HD2  PHE   4           2HD      PHE   4   3.685  -7.204  -1.407
   25    HE1  PHE   4           1HE      PHE   4   4.170 -11.179   1.469
   26    HE2  PHE   4           2HE      PHE   4   5.346  -7.225   0.475
   27    HZ   PHE   4           HZ       PHE   4   5.568  -9.212   1.891
   28    H    ARG   5           H        ARG   5  -1.900  -8.820  -1.073
   29    HA   ARG   5           HA       ARG   5  -1.722  -6.089  -0.976
   30   1HB   ARG   5          1HB       ARG   5  -3.705  -8.073  -0.544
   31   2HB   ARG   5          2HB       ARG   5  -3.681  -7.150   0.946
   32   1HG   ARG   5          1HG       ARG   5  -5.239  -5.990  -0.429
   33   2HG   ARG   5          2HG       ARG   5  -3.779  -5.027  -0.533
   34   1HD   ARG   5          1HD       ARG   5  -3.832  -7.154  -2.576
   35   2HD   ARG   5          2HD       ARG   5  -5.223  -6.096  -2.701
   36    HE   ARG   5           HE       ARG   5  -2.484  -5.406  -3.333
   37   1HH1  ARG   5          1HH1      ARG   5  -5.411  -4.034  -1.946
   38   2HH1  ARG   5          2HH1      ARG   5  -5.075  -2.428  -2.500
   39   1HH2  ARG   5          2HH2      ARG   5  -2.224  -3.304  -4.319
   40   2HH2  ARG   5          1HH2      ARG   5  -2.966  -1.985  -3.476
   41    H    HIS   6           H        HIS   6  -0.940  -4.643   0.552
   42    HA   HIS   6           HA       HIS   6  -0.704  -5.556   3.292
   43   1HB   HIS   6          1HB       HIS   6   1.585  -4.988   1.476
   44   2HB   HIS   6          2HB       HIS   6   1.688  -4.327   3.095
   45    HD2  HIS   6           2HD      HIS   6   1.789  -7.800   1.295
   46    HE1  HIS   6           1HE      HIS   6   2.582  -8.446   5.425
   47    HE2  HIS   6           2HE      HIS   6   2.465  -9.502   3.066
   48    H    ASP   7           H        ASP   7  -2.199  -3.562   1.390
   49    HA   ASP   7           HA       ASP   7  -1.294  -1.023   2.079
   50   1HB   ASP   7          1HB       ASP   7  -4.150  -1.851   1.389
   51   2HB   ASP   7          2HB       ASP   7  -3.461  -0.250   1.204
   52    H    SER   8           H        SER   8  -2.983  -3.510   3.817
   53    HA   SER   8           HA       SER   8  -4.628  -2.015   5.449
   54   1HB   SER   8          1HB       SER   8  -3.108  -4.515   6.295
   55   2HB   SER   8          2HB       SER   8  -4.652  -3.957   6.907
   56    HG   SER   8           HG       SER   8  -5.054  -5.613   5.401
   57    H    GLY   9           H        GLY   9  -1.147  -2.264   5.273
   58   1HA   GLY   9          1HA       GLY   9  -0.936  -0.727   7.792
   59   2HA   GLY   9          2HA       GLY   9   0.206  -1.984   7.358
   60    H    TYR  10           H        TYR  10  -1.388   0.684   5.462
   61    HA   TYR  10           HA       TYR  10   1.299   1.697   4.858
   62   1HB   TYR  10          1HB       TYR  10   0.288   0.173   3.044
   63   2HB   TYR  10          2HB       TYR  10  -1.095   1.247   2.967
   64    HD1  TYR  10           1HD      TYR  10   2.232   0.603   1.768
   65    HD2  TYR  10           2HD      TYR  10  -0.704   3.678   2.244
   66    HE1  TYR  10           1HE      TYR  10   3.419   2.017   0.020
   67    HE2  TYR  10           2HE      TYR  10   0.493   5.082   0.495
   68    HH   TYR  10           HH       TYR  10   2.242   5.273  -0.767
   69    H    GLU  11           H        GLU  11   1.468   3.874   5.127
   70    HA   GLU  11           HA       GLU  11  -1.001   5.275   5.655
   71   1HB   GLU  11          1HB       GLU  11   1.762   5.461   6.576
   72   2HB   GLU  11          2HB       GLU  11   1.205   7.025   6.014
   73   1HG   GLU  11          1HG       GLU  11  -0.503   5.329   7.874
   74   2HG   GLU  11          2HG       GLU  11   0.752   6.375   8.506
   75    H    VAL  12           H        VAL  12  -1.487   7.365   4.634
   76    HA   VAL  12           HA       VAL  12  -0.909   7.183   1.834
   77    HB   VAL  12           HB       VAL  12  -3.132   7.711   2.939
   78   1HG1  VAL  12          1HG1      VAL  12  -3.611   9.913   3.683
   79   2HG1  VAL  12          2HG1      VAL  12  -2.102   9.441   4.499
   80   3HG1  VAL  12          3HG1      VAL  12  -2.050  10.535   3.096
   81   1HG2  VAL  12          1HG2      VAL  12  -3.870   9.031   1.103
   82   2HG2  VAL  12          2HG2      VAL  12  -2.259   9.754   0.879
   83   3HG2  VAL  12          3HG2      VAL  12  -2.525   8.036   0.496
   84    H    HIS  13           H        HIS  13   1.151   8.002   4.076
   85    HA   HIS  13           HA       HIS  13   1.825  10.668   3.456
   86   1HB   HIS  13          1HB       HIS  13   3.387   8.407   4.727
   87   2HB   HIS  13          2HB       HIS  13   3.998  10.043   4.578
   88    HD2  HIS  13           2HD      HIS  13   0.322   9.136   5.792
   89    HE1  HIS  13           1HE      HIS  13   2.362  11.170   8.924
   90    HE2  HIS  13           2HE      HIS  13   0.113  10.187   8.103
   91    H    HIS  14           H        HIS  14   2.759   7.448   2.172
   92    HA   HIS  14           HA       HIS  14   4.515   8.795   0.274
   93   1HB   HIS  14          1HB       HIS  14   5.462   6.936   1.569
   94   2HB   HIS  14          2HB       HIS  14   4.216   5.859   0.968
   95    HD2  HIS  14           2HD      HIS  14   5.216   4.335  -1.047
   96    HE1  HIS  14           1HE      HIS  14   7.940   7.157  -2.697
   97    HE2  HIS  14           2HE      HIS  14   7.002   4.748  -2.816
   98    H    GLN  15           H        GLN  15   4.066   8.880  -1.913
   99    HA   GLN  15           HA       GLN  15   1.419   8.566  -2.663
  100   1HB   GLN  15          1HB       GLN  15   3.957   8.864  -4.324
  101   2HB   GLN  15          2HB       GLN  15   2.346   8.932  -5.010
  102   1HG   GLN  15          1HG       GLN  15   1.792  10.826  -3.430
  103   2HG   GLN  15          2HG       GLN  15   3.443  10.787  -2.845
  104   1HE2  GLN  15          1HE2      GLN  15   1.775  12.781  -4.360
  105   2HE2  GLN  15          2HE2      GLN  15   2.730  13.254  -5.725
  106    H    LYS  16           H        LYS  16   0.273   6.909  -3.665
  107    HA   LYS  16           HA       LYS  16   1.571   4.334  -3.641
  108   1HB   LYS  16          1HB       LYS  16  -1.289   5.213  -4.121
  109   2HB   LYS  16          2HB       LYS  16  -0.762   3.544  -4.199
  110   1HG   LYS  16          1HG       LYS  16   0.021   3.635  -1.858
  111   2HG   LYS  16          2HG       LYS  16  -0.350   5.345  -1.766
  112   1HD   LYS  16          1HD       LYS  16  -2.234   4.329  -0.753
  113   2HD   LYS  16          2HD       LYS  16  -2.792   4.674  -2.378
  114   1HE   LYS  16          1HE       LYS  16  -3.466   2.414  -1.951
  115   2HE   LYS  16          2HE       LYS  16  -2.079   2.284  -3.014
  116   1HZ   LYS  16          1HZ       LYS  16  -1.915   2.103  -0.086
  117   2HZ   LYS  16          2HZ       LYS  16  -1.984   0.812  -1.084
  118   3HZ   LYS  16          3HZ       LYS  16  -0.705   1.825  -1.147
  119   1HN   NH2  17          1HN       NH2  17   2.621   5.066  -7.014
  120   2HN   NH2  17          2HN       NH2  17   3.063   5.346  -5.337
  Start of MODEL    2
    1   1H    ACE   0          1H        ACE   0  -0.712  10.296  -1.881
    2   2H    ACE   0          2H        ACE   0  -0.525   9.223  -0.473
    3   3H    ACE   0          3H        ACE   0  -2.018  10.170  -0.679
    4    H    ASP   1           H        ASP   1  -3.218   8.160  -0.487
    5    HA   ASP   1           HA       ASP   1  -2.839   6.270  -2.652
    6   1HB   ASP   1          1HB       ASP   1  -4.773   6.596  -0.278
    7   2HB   ASP   1          2HB       ASP   1  -4.800   5.201  -1.338
    8    H    ALA   2           H        ALA   2  -4.100   6.105  -4.468
    9    HA   ALA   2           HA       ALA   2  -6.119   8.146  -4.847
   10   1HB   ALA   2          1HB       ALA   2  -6.123   7.268  -7.170
   11   2HB   ALA   2          2HB       ALA   2  -4.482   7.682  -6.619
   12   3HB   ALA   2          3HB       ALA   2  -4.999   5.980  -6.673
   13    H    GLU   3           H        GLU   3  -5.833   4.797  -3.875
   14    HA   GLU   3           HA       GLU   3  -8.625   4.354  -4.529
   15   1HB   GLU   3          1HB       GLU   3  -7.004   2.170  -3.293
   16   2HB   GLU   3          2HB       GLU   3  -8.159   2.095  -4.609
   17   1HG   GLU   3          1HG       GLU   3  -6.164   1.758  -5.777
   18   2HG   GLU   3          2HG       GLU   3  -6.335   3.495  -5.935
   19    H    PHE   4           H        PHE   4  -9.782   2.891  -2.727
   20    HA   PHE   4           HA       PHE   4  -9.750   4.422  -0.329
   21   1HB   PHE   4          1HB       PHE   4 -11.731   3.255  -1.505
   22   2HB   PHE   4          2HB       PHE   4 -11.034   1.716  -1.038
   23    HD1  PHE   4           1HD      PHE   4 -12.438   4.862   0.334
   24    HD2  PHE   4           2HD      PHE   4 -11.453   0.804   1.088
   25    HE1  PHE   4           1HE      PHE   4 -13.663   4.971   2.522
   26    HE2  PHE   4           2HE      PHE   4 -12.678   0.913   3.276
   27    HZ   PHE   4           HZ       PHE   4 -13.768   2.995   3.967
   28    H    ARG   5           H        ARG   5  -9.371   3.581   1.851
   29    HA   ARG   5           HA       ARG   5  -6.954   2.275   2.010
   30   1HB   ARG   5          1HB       ARG   5  -9.016   3.293   3.877
   31   2HB   ARG   5          2HB       ARG   5  -8.154   1.911   4.524
   32   1HG   ARG   5          1HG       ARG   5  -6.693   4.280   3.283
   33   2HG   ARG   5          2HG       ARG   5  -7.143   4.256   4.977
   34   1HD   ARG   5          1HD       ARG   5  -5.822   2.202   5.349
   35   2HD   ARG   5          2HD       ARG   5  -5.466   2.078   3.638
   36    HE   ARG   5           HE       ARG   5  -4.267   3.981   5.550
   37   1HH1  ARG   5          2HH1      ARG   5  -3.955   2.423   2.486
   38   2HH1  ARG   5          1HH1      ARG   5  -3.103   3.718   1.714
   39   1HH2  ARG   5          2HH2      ARG   5  -3.040   5.750   4.595
   40   2HH2  ARG   5          1HH2      ARG   5  -2.528   5.610   2.946
   41    H    HIS   6           H        HIS   6  -6.551   0.130   1.562
   42    HA   HIS   6           HA       HIS   6  -8.366  -1.815   2.726
   43   1HB   HIS   6          1HB       HIS   6  -8.389  -1.199  -0.026
   44   2HB   HIS   6          2HB       HIS   6  -7.512  -2.711   0.107
   45    HD2  HIS   6           2HD      HIS   6 -10.867  -1.556   1.953
   46    HE1  HIS   6           1HE      HIS   6 -11.457  -5.380   0.182
   47    HE2  HIS   6           2HE      HIS   6 -12.477  -3.507   1.648
   48    H    ASP   7           H        ASP   7  -5.478  -0.549   2.915
   49    HA   ASP   7           HA       ASP   7  -4.110  -3.124   2.844
   50   1HB   ASP   7          1HB       ASP   7  -2.180  -1.036   2.946
   51   2HB   ASP   7          2HB       ASP   7  -2.510  -2.111   1.602
   52    H    SER   8           H        SER   8  -3.774  -3.834   4.956
   53    HA   SER   8           HA       SER   8  -3.971  -1.917   7.068
   54   1HB   SER   8          1HB       SER   8  -3.888  -3.906   8.548
   55   2HB   SER   8          2HB       SER   8  -5.094  -4.091   7.290
   56    HG   SER   8           HG       SER   8  -2.447  -5.261   7.353
   57    H    GLY   9           H        GLY   9  -1.808  -1.054   5.781
   58   1HA   GLY   9          1HA       GLY   9   0.266  -1.103   7.593
   59   2HA   GLY   9          2HA       GLY   9   0.630  -2.374   6.443
   60    H    TYR  10           H        TYR  10  -0.992   0.851   6.023
   61    HA   TYR  10           HA       TYR  10   1.295   1.872   4.606
   62   1HB   TYR  10          1HB       TYR  10  -0.202   0.345   3.054
   63   2HB   TYR  10          2HB       TYR  10  -1.446   1.564   3.246
   64    HD1  TYR  10           1HD      TYR  10   1.625   0.659   1.540
   65    HD2  TYR  10           2HD      TYR  10  -1.050   3.893   2.370
   66    HE1  TYR  10           1HE      TYR  10   2.613   1.982  -0.393
   67    HE2  TYR  10           2HE      TYR  10  -0.052   5.205   0.435
   68    HH   TYR  10           HH       TYR  10   1.585   5.308  -1.012
   69    H    GLU  11           H        GLU  11   1.093   4.172   4.137
   70    HA   GLU  11           HA       GLU  11  -1.256   5.375   5.357
   71   1HB   GLU  11          1HB       GLU  11   1.485   5.499   6.341
   72   2HB   GLU  11          2HB       GLU  11   0.928   7.106   5.917
   73   1HG   GLU  11          1HG       GLU  11  -0.756   5.211   7.608
   74   2HG   GLU  11          2HG       GLU  11   0.428   6.287   8.323
   75    H    VAL  12           H        VAL  12  -1.570   7.702   4.662
   76    HA   VAL  12           HA       VAL  12  -1.296   7.781   1.845
   77    HB   VAL  12           HB       VAL  12  -2.445   9.941   2.073
   78   1HG1  VAL  12          1HG1      VAL  12  -3.721   7.828   2.049
   79   2HG1  VAL  12          2HG1      VAL  12  -3.636   7.765   3.826
   80   3HG1  VAL  12          3HG1      VAL  12  -4.525   9.082   3.024
   81   1HG2  VAL  12          1HG2      VAL  12  -2.979  10.939   4.149
   82   2HG2  VAL  12          2HG2      VAL  12  -2.456   9.506   5.068
   83   3HG2  VAL  12          3HG2      VAL  12  -1.249  10.532   4.255
   84    H    HIS  13           H        HIS  13   0.966   8.288   4.238
   85    HA   HIS  13           HA       HIS  13   2.115  10.712   3.398
   86   1HB   HIS  13          1HB       HIS  13   3.528   8.423   4.781
   87   2HB   HIS  13          2HB       HIS  13   3.947  10.124   4.822
   88    HD2  HIS  13           2HD      HIS  13   0.923  11.293   5.645
   89    HE1  HIS  13           1HE      HIS  13   1.384   8.770   9.041
   90    HE2  HIS  13           2HE      HIS  13   0.150  10.804   8.023
   91    H    HIS  14           H        HIS  14   2.392   7.312   2.356
   92    HA   HIS  14           HA       HIS  14   4.536   8.073   0.540
   93   1HB   HIS  14          1HB       HIS  14   4.792   6.056   1.965
   94   2HB   HIS  14          2HB       HIS  14   3.394   5.341   1.187
   95    HD2  HIS  14           2HD      HIS  14   4.723   3.311  -0.157
   96    HE1  HIS  14           1HE      HIS  14   7.382   5.789  -2.370
   97    HE2  HIS  14           2HE      HIS  14   6.519   3.384  -1.964
   98    H    GLN  15           H        GLN  15   4.256   8.235  -1.666
   99    HA   GLN  15           HA       GLN  15   1.585   8.511  -2.516
  100   1HB   GLN  15          1HB       GLN  15   4.139   8.512  -4.184
  101   2HB   GLN  15          2HB       GLN  15   2.585   9.151  -4.680
  102   1HG   GLN  15          1HG       GLN  15   4.355  10.186  -2.420
  103   2HG   GLN  15          2HG       GLN  15   3.976  11.008  -3.921
  104   1HE2  GLN  15          1HE2      GLN  15   3.227  10.701  -0.711
  105   2HE2  GLN  15          2HE2      GLN  15   1.653  11.421  -0.668
  106    H    LYS  16           H        LYS  16   0.269   7.093  -3.635
  107    HA   LYS  16           HA       LYS  16   1.221   4.387  -3.821
  108   1HB   LYS  16          1HB       LYS  16  -1.102   5.289  -3.014
  109   2HB   LYS  16          2HB       LYS  16  -1.491   5.326  -4.722
  110   1HG   LYS  16          1HG       LYS  16  -2.166   3.155  -4.116
  111   2HG   LYS  16          2HG       LYS  16  -0.567   2.868  -4.771
  112   1HD   LYS  16          1HD       LYS  16   0.402   2.536  -2.643
  113   2HD   LYS  16          2HD       LYS  16  -0.840   3.455  -1.816
  114   1HE   LYS  16          1HE       LYS  16  -1.528   0.861  -3.246
  115   2HE   LYS  16          2HE       LYS  16  -0.872   0.837  -1.621
  116   1HZ   LYS  16          1HZ       LYS  16  -3.410   1.917  -2.538
  117   2HZ   LYS  16          2HZ       LYS  16  -3.097   0.969  -1.246
  118   3HZ   LYS  16          3HZ       LYS  16  -2.723   2.558  -1.203
  119   1HN   NH2  17          1HN       NH2  17   2.512   5.149  -7.082
  120   2HN   NH2  17          2HN       NH2  17   2.914   5.194  -5.373
  Start of MODEL    3
    1   1H    ACE   0          1H        ACE   0  -0.908  12.471  -0.889
    2   2H    ACE   0          2H        ACE   0   0.687  12.045  -1.555
    3   3H    ACE   0          3H        ACE   0   0.038  11.151  -0.159
    4    H    ASP   1           H        ASP   1  -2.285  10.209  -0.603
    5    HA   ASP   1           HA       ASP   1  -2.621   9.380  -3.347
    6   1HB   ASP   1          1HB       ASP   1  -0.916   7.929  -1.728
    7   2HB   ASP   1          2HB       ASP   1  -2.438   7.220  -1.227
    8    H    ALA   2           H        ALA   2  -4.330   7.176  -2.859
    9    HA   ALA   2           HA       ALA   2  -6.694   8.536  -2.167
   10   1HB   ALA   2          1HB       ALA   2  -7.719   6.298  -2.468
   11   2HB   ALA   2          2HB       ALA   2  -6.595   6.691  -3.791
   12   3HB   ALA   2          3HB       ALA   2  -6.096   5.568  -2.504
   13    H    GLU   3           H        GLU   3  -7.958   8.502  -0.295
   14    HA   GLU   3           HA       GLU   3  -6.518   8.031   2.076
   15   1HB   GLU   3          1HB       GLU   3  -9.387   8.824   1.468
   16   2HB   GLU   3          2HB       GLU   3  -8.850   8.554   3.115
   17   1HG   GLU   3          1HG       GLU   3  -7.267  10.392   1.292
   18   2HG   GLU   3          2HG       GLU   3  -8.716  10.983   2.082
   19    H    PHE   4           H        PHE   4  -8.218   5.969  -0.043
   20    HA   PHE   4           HA       PHE   4  -8.495   3.998   2.111
   21   1HB   PHE   4          1HB       PHE   4 -10.259   4.545  -0.352
   22   2HB   PHE   4          2HB       PHE   4 -10.488   3.175   0.716
   23    HD1  PHE   4           1HD      PHE   4 -10.830   3.784   3.255
   24    HD2  PHE   4           2HD      PHE   4 -11.461   6.482   0.042
   25    HE1  PHE   4           1HE      PHE   4 -12.326   5.173   4.716
   26    HE2  PHE   4           2HE      PHE   4 -12.958   7.871   1.502
   27    HZ   PHE   4           HZ       PHE   4 -13.373   7.200   3.821
   28    H    ARG   5           H        ARG   5  -7.434   2.095   1.742
   29    HA   ARG   5           HA       ARG   5  -6.877   1.404  -0.999
   30   1HB   ARG   5          1HB       ARG   5  -4.739   1.795   1.149
   31   2HB   ARG   5          2HB       ARG   5  -4.442   0.889  -0.322
   32   1HG   ARG   5          1HG       ARG   5  -5.164   2.945  -1.648
   33   2HG   ARG   5          2HG       ARG   5  -5.252   3.828  -0.137
   34   1HD   ARG   5          1HD       ARG   5  -2.967   4.003   0.047
   35   2HD   ARG   5          2HD       ARG   5  -2.694   2.359  -0.494
   36    HE   ARG   5           HE       ARG   5  -2.947   4.760  -2.219
   37   1HH1  ARG   5          2HH1      ARG   5  -2.426   1.291  -1.955
   38   2HH1  ARG   5          1HH1      ARG   5  -2.062   1.087  -3.636
   39   1HH2  ARG   5          2HH2      ARG   5  -2.385   4.507  -4.421
   40   2HH2  ARG   5          1HH2      ARG   5  -1.973   2.940  -5.034
   41    H    HIS   6           H        HIS   6  -5.800  -0.908  -1.051
   42    HA   HIS   6           HA       HIS   6  -7.218  -2.525   0.875
   43   1HB   HIS   6          1HB       HIS   6  -6.585  -4.394  -0.582
   44   2HB   HIS   6          2HB       HIS   6  -7.412  -3.120  -1.456
   45    HD2  HIS   6           2HD      HIS   6  -3.680  -4.426  -1.053
   46    HE1  HIS   6           1HE      HIS   6  -4.035  -2.343  -4.747
   47    HE2  HIS   6           2HE      HIS   6  -2.488  -3.712  -3.189
   48    H    ASP   7           H        ASP   7  -4.192  -1.004   0.616
   49    HA   ASP   7           HA       ASP   7  -2.571  -3.055   1.617
   50   1HB   ASP   7          1HB       ASP   7  -2.238  -0.029   1.867
   51   2HB   ASP   7          2HB       ASP   7  -0.966  -1.212   2.094
   52    H    SER   8           H        SER   8  -3.246  -3.982   3.595
   53    HA   SER   8           HA       SER   8  -4.354  -2.287   5.608
   54   1HB   SER   8          1HB       SER   8  -5.298  -4.519   5.274
   55   2HB   SER   8          2HB       SER   8  -3.735  -5.271   5.525
   56    HG   SER   8           HG       SER   8  -3.765  -4.482   7.734
   57    H    GLY   9           H        GLY   9  -2.029  -1.115   5.374
   58   1HA   GLY   9          1HA       GLY   9  -0.699  -1.151   7.717
   59   2HA   GLY   9          2HA       GLY   9   0.099  -2.431   6.825
   60    H    TYR  10           H        TYR  10  -1.332   0.711   5.698
   61    HA   TYR  10           HA       TYR  10   1.332   1.685   5.078
   62   1HB   TYR  10          1HB       TYR  10   0.331   0.226   3.153
   63   2HB   TYR  10          2HB       TYR  10  -0.959   1.407   3.037
   64    HD1  TYR  10           1HD      TYR  10   2.594   0.747   2.377
   65    HD2  TYR  10           2HD      TYR  10  -0.546   3.641   2.113
   66    HE1  TYR  10           1HE      TYR  10   4.001   2.139   0.782
   67    HE2  TYR  10           2HE      TYR  10   0.871   5.023   0.518
   68    HH   TYR  10           HH       TYR  10   2.789   5.244  -0.451
   69    H    GLU  11           H        GLU  11   1.459   3.899   5.249
   70    HA   GLU  11           HA       GLU  11  -1.045   5.176   5.950
   71   1HB   GLU  11          1HB       GLU  11   1.658   5.323   6.937
   72   2HB   GLU  11          2HB       GLU  11   1.218   6.912   6.343
   73   1HG   GLU  11          1HG       GLU  11  -0.605   5.305   8.184
   74   2HG   GLU  11          2HG       GLU  11   0.625   6.389   8.803
   75    H    VAL  12           H        VAL  12  -1.634   7.279   5.045
   76    HA   VAL  12           HA       VAL  12  -0.955   7.342   2.246
   77    HB   VAL  12           HB       VAL  12  -2.818   9.135   3.805
   78   1HG1  VAL  12          1HG1      VAL  12  -2.266   9.907   1.543
   79   2HG1  VAL  12          2HG1      VAL  12  -2.752   8.330   0.877
   80   3HG1  VAL  12          3HG1      VAL  12  -3.964   9.383   1.644
   81   1HG2  VAL  12          1HG2      VAL  12  -3.306   6.380   2.640
   82   2HG2  VAL  12          2HG2      VAL  12  -3.532   6.918   4.322
   83   3HG2  VAL  12          3HG2      VAL  12  -4.612   7.521   3.042
   84    H    HIS  13           H        HIS  13   1.407   7.841   3.052
   85    HA   HIS  13           HA       HIS  13   1.613  10.764   3.079
   86   1HB   HIS  13          1HB       HIS  13   3.331   8.711   4.488
   87   2HB   HIS  13          2HB       HIS  13   3.835  10.372   4.245
   88    HD2  HIS  13           2HD      HIS  13   0.477   8.827   5.779
   89    HE1  HIS  13           1HE      HIS  13   1.856  11.996   8.261
   90    HE2  HIS  13           2HE      HIS  13   0.013  10.225   7.858
   91    H    HIS  14           H        HIS  14   2.972   7.609   1.999
   92    HA   HIS  14           HA       HIS  14   4.535   9.060   0.011
   93   1HB   HIS  14          1HB       HIS  14   5.738   7.451   1.408
   94   2HB   HIS  14          2HB       HIS  14   4.645   6.171   0.920
   95    HD2  HIS  14           2HD      HIS  14   5.869   4.626  -0.950
   96    HE1  HIS  14           1HE      HIS  14   8.089   7.663  -2.940
   97    HE2  HIS  14           2HE      HIS  14   7.543   5.137  -2.802
   98    H    GLN  15           H        GLN  15   4.029   9.009  -2.151
   99    HA   GLN  15           HA       GLN  15   1.469   8.047  -2.814
  100   1HB   GLN  15          1HB       GLN  15   2.601  10.090  -3.797
  101   2HB   GLN  15          2HB       GLN  15   3.672   9.022  -4.684
  102   1HG   GLN  15          1HG       GLN  15   1.867   8.103  -5.981
  103   2HG   GLN  15          2HG       GLN  15   0.649   8.743  -4.896
  104   1HE2  GLN  15          2HE2      GLN  15   0.347  11.037  -4.767
  105   2HE2  GLN  15          1HE2      GLN  15   0.660  12.050  -6.137
  106    H    LYS  16           H        LYS  16   0.855   6.284  -4.154
  107    HA   LYS  16           HA       LYS  16   3.028   4.459  -4.880
  108   1HB   LYS  16          1HB       LYS  16   1.887   3.854  -2.673
  109   2HB   LYS  16          2HB       LYS  16   0.449   3.513  -3.614
  110   1HG   LYS  16          1HG       LYS  16   1.912   1.969  -5.070
  111   2HG   LYS  16          2HG       LYS  16   3.177   2.174  -3.874
  112   1HD   LYS  16          1HD       LYS  16   0.388   1.035  -3.365
  113   2HD   LYS  16          2HD       LYS  16   1.882   0.121  -3.411
  114   1HE   LYS  16          1HE       LYS  16   2.739   1.353  -1.438
  115   2HE   LYS  16          2HE       LYS  16   1.311   2.370  -1.422
  116   1HZ   LYS  16          1HZ       LYS  16   1.337  -0.542  -1.032
  117   2HZ   LYS  16          2HZ       LYS  16   1.094   0.581   0.128
  118   3HZ   LYS  16          3HZ       LYS  16  -0.009   0.382  -1.059
  119   1HN   NH2  17          1HN       NH2  17  -0.478   5.147  -6.934
  120   2HN   NH2  17          2HN       NH2  17  -0.236   5.707  -5.287
  Start of MODEL    4
    1   1H    ACE   0          1H        ACE   0   3.260 -11.455   6.280
    2   2H    ACE   0          2H        ACE   0   2.147 -11.822   4.940
    3   3H    ACE   0          3H        ACE   0   1.533 -11.733   6.608
    4    H    ASP   1           H        ASP   1   3.963  -9.499   5.306
    5    HA   ASP   1           HA       ASP   1   2.011  -7.501   4.666
    6   1HB   ASP   1          1HB       ASP   1   2.121  -7.492   7.197
    7   2HB   ASP   1          2HB       ASP   1   3.868  -7.368   7.121
    8    H    ALA   2           H        ALA   2   5.406  -8.434   5.392
    9    HA   ALA   2           HA       ALA   2   6.443  -6.241   3.846
   10   1HB   ALA   2          1HB       ALA   2   8.613  -7.251   4.404
   11   2HB   ALA   2          2HB       ALA   2   7.592  -7.132   5.857
   12   3HB   ALA   2          3HB       ALA   2   7.793  -8.699   5.036
   13    H    GLU   3           H        GLU   3   5.868  -9.777   3.491
   14    HA   GLU   3           HA       GLU   3   7.026  -9.776   0.890
   15   1HB   GLU   3          1HB       GLU   3   5.261 -12.044   1.580
   16   2HB   GLU   3          2HB       GLU   3   6.942 -12.047   1.083
   17   1HG   GLU   3          1HG       GLU   3   7.107 -12.798   3.301
   18   2HG   GLU   3          2HG       GLU   3   7.420 -11.084   3.487
   19    H    PHE   4           H        PHE   4   3.918  -9.071   2.322
   20    HA   PHE   4           HA       PHE   4   2.814  -8.842  -0.377
   21   1HB   PHE   4          1HB       PHE   4   1.518  -9.971   2.177
   22   2HB   PHE   4          2HB       PHE   4   0.626  -9.657   0.702
   23    HD1  PHE   4           1HD      PHE   4   1.341 -10.928  -1.408
   24    HD2  PHE   4           2HD      PHE   4   2.596 -12.024   2.495
   25    HE1  PHE   4           1HE      PHE   4   1.893 -13.234  -2.233
   26    HE2  PHE   4           2HE      PHE   4   3.148 -14.330   1.670
   27    HZ   PHE   4           HZ       PHE   4   2.790 -14.907  -0.684
   28    H    ARG   5           H        ARG   5   3.239  -6.558  -0.274
   29    HA   ARG   5           HA       ARG   5   2.527  -5.043   1.936
   30   1HB   ARG   5          1HB       ARG   5   2.962  -4.318  -1.000
   31   2HB   ARG   5          2HB       ARG   5   2.669  -3.102   0.228
   32   1HG   ARG   5          1HG       ARG   5   4.804  -5.113   0.853
   33   2HG   ARG   5          2HG       ARG   5   5.164  -3.988  -0.442
   34   1HD   ARG   5          1HD       ARG   5   5.952  -2.955   1.593
   35   2HD   ARG   5          2HD       ARG   5   4.502  -2.085   1.132
   36    HE   ARG   5           HE       ARG   5   4.316  -4.336   3.095
   37   1HH1  ARG   5          1HH1      ARG   5   3.625  -1.016   2.179
   38   2HH1  ARG   5          2HH1      ARG   5   2.881  -0.616   3.690
   39   1HH2  ARG   5          2HH2      ARG   5   3.524  -3.741   5.176
   40   2HH2  ARG   5          1HH2      ARG   5   2.691  -2.233   5.351
   41    H    HIS   6           H        HIS   6   0.648  -3.785   2.398
   42    HA   HIS   6           HA       HIS   6  -1.518  -3.816   0.506
   43   1HB   HIS   6          1HB       HIS   6  -3.080  -4.809   2.255
   44   2HB   HIS   6          2HB       HIS   6  -2.027  -5.915   1.395
   45    HD2  HIS   6           2HD      HIS   6  -0.168  -4.086   4.235
   46    HE1  HIS   6           1HE      HIS   6  -1.312  -7.887   5.767
   47    HE2  HIS   6           2HE      HIS   6   0.141  -5.775   6.117
   48    H    ASP   7           H        ASP   7  -3.455  -2.554   1.467
   49    HA   ASP   7           HA       ASP   7  -2.434  -0.155   2.457
   50   1HB   ASP   7          1HB       ASP   7  -5.213  -1.294   2.034
   51   2HB   ASP   7          2HB       ASP   7  -5.027   0.249   2.843
   52    H    SER   8           H        SER   8  -3.437  -3.148   3.923
   53    HA   SER   8           HA       SER   8  -4.420  -2.173   6.339
   54   1HB   SER   8          1HB       SER   8  -4.783  -4.489   5.615
   55   2HB   SER   8          2HB       SER   8  -3.061  -4.809   5.631
   56    HG   SER   8           HG       SER   8  -3.326  -4.056   8.043
   57    H    GLY   9           H        GLY   9  -1.300  -2.026   4.938
   58   1HA   GLY   9          1HA       GLY   9  -0.170  -1.268   7.548
   59   2HA   GLY   9          2HA       GLY   9   0.693  -2.400   6.526
   60    H    TYR  10           H        TYR  10  -1.208   0.621   5.816
   61    HA   TYR  10           HA       TYR  10   1.226   1.838   4.774
   62   1HB   TYR  10          1HB       TYR  10  -0.254   0.427   3.052
   63   2HB   TYR  10          2HB       TYR  10  -1.421   1.722   3.227
   64    HD1  TYR  10           1HD      TYR  10   1.833   0.765   1.841
   65    HD2  TYR  10           2HD      TYR  10  -0.942   3.979   2.361
   66    HE1  TYR  10           1HE      TYR  10   3.047   2.111   0.058
   67    HE2  TYR  10           2HE      TYR  10   0.281   5.314   0.576
   68    HH   TYR  10           HH       TYR  10   1.978   5.401  -0.756
   69    H    GLU  11           H        GLU  11   0.913   4.187   4.290
   70    HA   GLU  11           HA       GLU  11  -1.432   5.266   5.614
   71   1HB   GLU  11          1HB       GLU  11   1.240   5.298   6.701
   72   2HB   GLU  11          2HB       GLU  11   0.805   6.943   6.282
   73   1HG   GLU  11          1HG       GLU  11  -1.133   5.168   7.809
   74   2HG   GLU  11          2HG       GLU  11   0.138   6.033   8.649
   75    H    VAL  12           H        VAL  12  -1.726   7.661   5.108
   76    HA   VAL  12           HA       VAL  12  -1.230   7.992   2.299
   77    HB   VAL  12           HB       VAL  12  -2.559   9.912   4.208
   78   1HG1  VAL  12          1HG1      VAL  12  -2.053  10.720   1.916
   79   2HG1  VAL  12          2HG1      VAL  12  -3.018   9.379   1.254
   80   3HG1  VAL  12          3HG1      VAL  12  -3.800  10.633   2.247
   81   1HG2  VAL  12          1HG2      VAL  12  -3.667   7.862   4.655
   82   2HG2  VAL  12          2HG2      VAL  12  -4.704   8.733   3.500
   83   3HG2  VAL  12          3HG2      VAL  12  -3.669   7.398   2.936
   84    H    HIS  13           H        HIS  13   1.250   7.880   3.224
   85    HA   HIS  13           HA       HIS  13   2.042  10.694   3.437
   86   1HB   HIS  13          1HB       HIS  13   3.623   8.292   4.385
   87   2HB   HIS  13          2HB       HIS  13   4.021   9.982   4.623
   88    HD2  HIS  13           2HD      HIS  13   0.756  10.666   5.614
   89    HE1  HIS  13           1HE      HIS  13   1.966   8.251   8.902
   90    HE2  HIS  13           2HE      HIS  13   0.282  10.011   8.030
   91    H    HIS  14           H        HIS  14   2.870   7.440   2.085
   92    HA   HIS  14           HA       HIS  14   4.547   8.801   0.126
   93   1HB   HIS  14          1HB       HIS  14   5.547   6.966   1.438
   94   2HB   HIS  14          2HB       HIS  14   4.329   5.861   0.833
   95    HD2  HIS  14           2HD      HIS  14   5.307   4.402  -1.241
   96    HE1  HIS  14           1HE      HIS  14   8.050   7.260  -2.796
   97    HE2  HIS  14           2HE      HIS  14   7.105   4.859  -2.988
   98    H    GLN  15           H        GLN  15   4.346   8.202  -2.176
   99    HA   GLN  15           HA       GLN  15   1.555   7.855  -2.806
  100   1HB   GLN  15          1HB       GLN  15   3.807   9.260  -3.972
  101   2HB   GLN  15          2HB       GLN  15   3.119   8.190  -5.177
  102   1HG   GLN  15          1HG       GLN  15   1.437  10.097  -3.489
  103   2HG   GLN  15          2HG       GLN  15   2.078  10.525  -5.063
  104   1HE2  GLN  15          2HE2      GLN  15  -0.547  10.652  -4.767
  105   2HE2  GLN  15          1HE2      GLN  15  -1.377   9.367  -5.578
  106    H    LYS  16           H        LYS  16   0.695   6.108  -3.969
  107    HA   LYS  16           HA       LYS  16   2.197   3.708  -3.895
  108   1HB   LYS  16          1HB       LYS  16  -0.519   4.435  -5.015
  109   2HB   LYS  16          2HB       LYS  16   0.142   2.814  -5.103
  110   1HG   LYS  16          1HG       LYS  16   0.441   2.845  -2.589
  111   2HG   LYS  16          2HG       LYS  16  -0.330   4.418  -2.545
  112   1HD   LYS  16          1HD       LYS  16  -2.390   3.440  -3.573
  113   2HD   LYS  16          2HD       LYS  16  -1.619   1.868  -3.629
  114   1HE   LYS  16          1HE       LYS  16  -1.390   1.886  -1.138
  115   2HE   LYS  16          2HE       LYS  16  -2.148   3.465  -1.076
  116   1HZ   LYS  16          1HZ       LYS  16  -4.056   2.378  -2.254
  117   2HZ   LYS  16          2HZ       LYS  16  -3.362   0.937  -1.920
  118   3HZ   LYS  16          3HZ       LYS  16  -3.825   1.922  -0.703
  119   1HN   NH2  17          1HN       NH2  17   2.460   5.512  -7.574
  120   2HN   NH2  17          2HN       NH2  17   1.547   6.207  -6.244
  Start of MODEL    5
    1   1H    ACE   0          1H        ACE   0  -5.296  -5.284 -13.892
    2   2H    ACE   0          2H        ACE   0  -6.515  -3.988 -13.850
    3   3H    ACE   0          3H        ACE   0  -6.983  -5.662 -13.469
    4    H    ASP   1           H        ASP   1  -5.237  -6.618 -11.713
    5    HA   ASP   1           HA       ASP   1  -4.673  -4.636  -9.694
    6   1HB   ASP   1          1HB       ASP   1  -7.202  -5.712  -9.764
    7   2HB   ASP   1          2HB       ASP   1  -6.391  -7.022  -8.931
    8    H    ALA   2           H        ALA   2  -3.958  -5.986  -7.567
    9    HA   ALA   2           HA       ALA   2  -2.075  -7.970  -8.603
   10   1HB   ALA   2          1HB       ALA   2  -0.845  -7.499  -6.504
   11   2HB   ALA   2          2HB       ALA   2  -1.135  -6.014  -7.441
   12   3HB   ALA   2          3HB       ALA   2  -2.131  -6.373  -6.010
   13    H    GLU   3           H        GLU   3  -1.565  -9.805  -6.976
   14    HA   GLU   3           HA       GLU   3  -4.115 -10.949  -6.304
   15   1HB   GLU   3          1HB       GLU   3  -2.812 -13.046  -5.994
   16   2HB   GLU   3          2HB       GLU   3  -2.528 -12.323  -7.565
   17   1HG   GLU   3          1HG       GLU   3  -0.696 -11.632  -5.250
   18   2HG   GLU   3          2HG       GLU   3  -0.479 -13.149  -6.099
   19    H    PHE   4           H        PHE   4  -2.265  -8.789  -4.763
   20    HA   PHE   4           HA       PHE   4  -3.109  -9.699  -2.178
   21   1HB   PHE   4          1HB       PHE   4  -0.657 -10.587  -2.991
   22   2HB   PHE   4          2HB       PHE   4  -0.174  -8.974  -2.506
   23    HD1  PHE   4           1HD      PHE   4  -1.601 -12.153  -1.307
   24    HD2  PHE   4           2HD      PHE   4  -0.016  -8.375  -0.200
   25    HE1  PHE   4           1HE      PHE   4  -1.440 -12.919   1.078
   26    HE2  PHE   4           2HE      PHE   4   0.145  -9.141   2.185
   27    HZ   PHE   4           HZ       PHE   4  -0.569 -11.404   2.795
   28    H    ARG   5           H        ARG   5  -2.382  -7.994  -0.448
   29    HA   ARG   5           HA       ARG   5  -2.037  -5.412  -1.697
   30   1HB   ARG   5          1HB       ARG   5  -4.351  -6.207   0.129
   31   2HB   ARG   5          2HB       ARG   5  -3.881  -4.532  -0.082
   32   1HG   ARG   5          1HG       ARG   5  -4.054  -5.088  -2.672
   33   2HG   ARG   5          2HG       ARG   5  -5.022  -6.447  -2.135
   34   1HD   ARG   5          1HD       ARG   5  -6.229  -4.512  -0.669
   35   2HD   ARG   5          2HD       ARG   5  -5.622  -3.500  -1.964
   36    HE   ARG   5           HE       ARG   5  -7.819  -5.358  -2.149
   37   1HH1  ARG   5          2HH2      ARG   5  -5.123  -4.076  -4.015
   38   2HH1  ARG   5          1HH2      ARG   5  -5.833  -4.468  -5.546
   39   1HH2  ARG   5          1HH1      ARG   5  -8.832  -5.702  -4.169
   40   2HH2  ARG   5          2HH1      ARG   5  -8.001  -5.301  -5.634
   41    H    HIS   6           H        HIS   6  -1.278  -3.740  -0.137
   42    HA   HIS   6           HA       HIS   6  -0.386  -4.896   2.398
   43   1HB   HIS   6          1HB       HIS   6   1.245  -3.166   0.518
   44   2HB   HIS   6          2HB       HIS   6   1.723  -3.592   2.149
   45    HD2  HIS   6           2HD      HIS   6   0.976  -6.851   1.971
   46    HE1  HIS   6           1HE      HIS   6   3.758  -6.831  -1.249
   47    HE2  HIS   6           2HE      HIS   6   2.513  -8.263   0.509
   48    H    ASP   7           H        ASP   7  -2.663  -3.059   1.294
   49    HA   ASP   7           HA       ASP   7  -2.094  -0.495   2.219
   50   1HB   ASP   7          1HB       ASP   7  -4.794  -1.903   1.972
   51   2HB   ASP   7          2HB       ASP   7  -4.567  -0.170   2.095
   52    H    SER   8           H        SER   8  -2.860  -3.522   3.779
   53    HA   SER   8           HA       SER   8  -4.173  -2.533   6.032
   54   1HB   SER   8          1HB       SER   8  -3.650  -4.725   7.031
   55   2HB   SER   8          2HB       SER   8  -4.201  -4.917   5.378
   56    HG   SER   8           HG       SER   8  -1.586  -5.272   6.473
   57    H    GLY   9           H        GLY   9  -0.957  -2.154   4.906
   58   1HA   GLY   9          1HA       GLY   9  -0.127  -1.218   7.576
   59   2HA   GLY   9          2HA       GLY   9   0.923  -2.258   6.635
   60    H    TYR  10           H        TYR  10  -1.248   0.486   5.652
   61    HA   TYR  10           HA       TYR  10   1.142   1.912   4.731
   62   1HB   TYR  10          1HB       TYR  10  -0.266   0.445   2.996
   63   2HB   TYR  10          2HB       TYR  10  -1.503   1.671   3.193
   64    HD1  TYR  10           1HD      TYR  10   1.750   0.884   1.728
   65    HD2  TYR  10           2HD      TYR  10  -1.110   3.993   2.408
   66    HE1  TYR  10           1HE      TYR  10   2.879   2.320  -0.041
   67    HE2  TYR  10           2HE      TYR  10   0.028   5.418   0.637
   68    HH   TYR  10           HH       TYR  10   1.740   5.618  -0.682
   69    H    GLU  11           H        GLU  11   0.761   4.242   4.366
   70    HA   GLU  11           HA       GLU  11  -1.681   5.205   5.584
   71   1HB   GLU  11          1HB       GLU  11  -0.260   6.879   6.923
   72   2HB   GLU  11          2HB       GLU  11  -0.279   5.226   7.505
   73   1HG   GLU  11          1HG       GLU  11   1.869   4.813   6.196
   74   2HG   GLU  11          2HG       GLU  11   1.908   6.523   5.815
   75    H    VAL  12           H        VAL  12  -1.763   7.745   5.340
   76    HA   VAL  12           HA       VAL  12  -1.367   8.132   2.526
   77    HB   VAL  12           HB       VAL  12  -2.504  10.017   4.596
   78   1HG1  VAL  12          1HG1      VAL  12  -2.972   9.813   1.602
   79   2HG1  VAL  12          2HG1      VAL  12  -3.717  10.990   2.711
   80   3HG1  VAL  12          3HG1      VAL  12  -1.962  11.033   2.414
   81   1HG2  VAL  12          1HG2      VAL  12  -3.808   7.735   3.091
   82   2HG2  VAL  12          2HG2      VAL  12  -3.755   8.014   4.848
   83   3HG2  VAL  12          3HG2      VAL  12  -4.733   9.077   3.808
   84    H    HIS  13           H        HIS  13   1.087   7.945   2.821
   85    HA   HIS  13           HA       HIS  13   2.051  10.682   3.079
   86   1HB   HIS  13          1HB       HIS  13   3.397   8.260   4.307
   87   2HB   HIS  13          2HB       HIS  13   4.109   9.857   4.194
   88    HD2  HIS  13           2HD      HIS  13   1.767  11.748   5.373
   89    HE1  HIS  13           1HE      HIS  13   1.638   9.055   8.665
   90    HE2  HIS  13           2HE      HIS  13   1.057  11.422   7.798
   91    H    HIS  14           H        HIS  14   3.182   7.316   2.270
   92    HA   HIS  14           HA       HIS  14   4.823   8.293   0.183
   93   1HB   HIS  14          1HB       HIS  14   5.334   6.264   1.470
   94   2HB   HIS  14          2HB       HIS  14   3.896   5.483   0.842
   95    HD2  HIS  14           2HD      HIS  14   4.529   3.837  -1.227
   96    HE1  HIS  14           1HE      HIS  14   7.898   5.960  -2.727
   97    HE2  HIS  14           2HE      HIS  14   6.409   3.855  -2.946
   98    H    GLN  15           H        GLN  15   4.548   8.048  -2.110
   99    HA   GLN  15           HA       GLN  15   1.757   8.198  -2.816
  100   1HB   GLN  15          1HB       GLN  15   4.317   8.847  -4.333
  101   2HB   GLN  15          2HB       GLN  15   2.729   8.942  -5.067
  102   1HG   GLN  15          1HG       GLN  15   2.010  10.578  -3.325
  103   2HG   GLN  15          2HG       GLN  15   3.584  10.469  -2.562
  104   1HE2  GLN  15          1HE2      GLN  15   4.066  12.607  -2.843
  105   2HE2  GLN  15          2HE2      GLN  15   4.449  13.322  -4.373
  106    H    LYS  16           H        LYS  16   0.672   6.683  -4.071
  107    HA   LYS  16           HA       LYS  16   2.037   4.171  -4.418
  108   1HB   LYS  16          1HB       LYS  16  -0.832   5.044  -4.850
  109   2HB   LYS  16          2HB       LYS  16  -0.255   3.415  -5.140
  110   1HG   LYS  16          1HG       LYS  16   0.565   3.321  -2.749
  111   2HG   LYS  16          2HG       LYS  16  -0.123   4.910  -2.478
  112   1HD   LYS  16          1HD       LYS  16  -2.387   4.012  -3.131
  113   2HD   LYS  16          2HD       LYS  16  -1.681   2.420  -3.325
  114   1HE   LYS  16          1HE       LYS  16  -1.026   2.374  -0.939
  115   2HE   LYS  16          2HE       LYS  16  -1.598   4.016  -0.720
  116   1HZ   LYS  16          1HZ       LYS  16  -3.807   3.225  -1.360
  117   2HZ   LYS  16          2HZ       LYS  16  -3.247   1.693  -1.439
  118   3HZ   LYS  16          3HZ       LYS  16  -3.254   2.488  -0.012
  119   1HN   NH2  17          1HN       NH2  17   3.155   5.392  -7.615
  120   2HN   NH2  17          2HN       NH2  17   3.553   5.413  -5.904
  Start of MODEL    6
    1   1H    ACE   0          1H        ACE   0   6.443   0.014   9.560
    2   2H    ACE   0          2H        ACE   0   6.723   1.576   8.755
    3   3H    ACE   0          3H        ACE   0   8.097   0.655   9.412
    4    H    ASP   1           H        ASP   1   8.091  -1.771   8.546
    5    HA   ASP   1           HA       ASP   1   8.519  -1.487   5.753
    6   1HB   ASP   1          1HB       ASP   1   9.303  -3.796   6.041
    7   2HB   ASP   1          2HB       ASP   1   9.742  -2.942   7.507
    8    H    ALA   2           H        ALA   2   5.717  -2.123   7.646
    9    HA   ALA   2           HA       ALA   2   4.427  -4.002   6.015
   10   1HB   ALA   2          1HB       ALA   2   3.779  -3.415   8.340
   11   2HB   ALA   2          2HB       ALA   2   3.268  -1.806   7.778
   12   3HB   ALA   2          3HB       ALA   2   2.414  -3.260   7.208
   13    H    GLU   3           H        GLU   3   5.133  -0.575   5.659
   14    HA   GLU   3           HA       GLU   3   3.012   0.040   3.955
   15   1HB   GLU   3          1HB       GLU   3   4.595   1.632   5.228
   16   2HB   GLU   3          2HB       GLU   3   5.751   1.365   3.939
   17   1HG   GLU   3          1HG       GLU   3   4.399   2.423   2.314
   18   2HG   GLU   3          2HG       GLU   3   2.921   2.157   3.218
   19    H    PHE   4           H        PHE   4   5.601  -2.098   3.539
   20    HA   PHE   4           HA       PHE   4   5.294  -1.893   0.629
   21   1HB   PHE   4          1HB       PHE   4   7.558  -1.138   1.746
   22   2HB   PHE   4          2HB       PHE   4   7.775  -2.822   2.181
   23    HD1  PHE   4           1HD      PHE   4   6.634  -1.107  -0.942
   24    HD2  PHE   4           2HD      PHE   4   9.377  -3.801   0.854
   25    HE1  PHE   4           1HE      PHE   4   7.665  -1.553  -3.186
   26    HE2  PHE   4           2HE      PHE   4  10.408  -4.247  -1.390
   27    HZ   PHE   4           HZ       PHE   4   9.541  -3.118  -3.383
   28    H    ARG   5           H        ARG   5   3.730  -3.488   2.537
   29    HA   ARG   5           HA       ARG   5   4.501  -6.076   1.494
   30   1HB   ARG   5          1HB       ARG   5   3.978  -5.354   4.398
   31   2HB   ARG   5          2HB       ARG   5   3.619  -6.974   3.833
   32   1HG   ARG   5          1HG       ARG   5   6.061  -6.914   2.836
   33   2HG   ARG   5          2HG       ARG   5   6.307  -5.566   3.929
   34   1HD   ARG   5          1HD       ARG   5   5.088  -8.123   5.006
   35   2HD   ARG   5          2HD       ARG   5   6.817  -8.058   4.727
   36    HE   ARG   5           HE       ARG   5   7.012  -6.301   6.377
   37   1HH1  ARG   5          2HH1      ARG   5   3.731  -7.524   6.037
   38   2HH1  ARG   5          1HH1      ARG   5   3.202  -6.897   7.562
   39   1HH2  ARG   5          2HH2      ARG   5   6.311  -5.459   8.383
   40   2HH2  ARG   5          1HH2      ARG   5   4.690  -5.747   8.923
   41    H    HIS   6           H        HIS   6   2.036  -4.044   3.199
   42    HA   HIS   6           HA       HIS   6   0.006  -5.084   1.458
   43   1HB   HIS   6          1HB       HIS   6   0.292  -6.675   3.498
   44   2HB   HIS   6          2HB       HIS   6  -0.487  -5.399   4.413
   45    HD2  HIS   6           2HD      HIS   6  -1.408  -8.242   1.955
   46    HE1  HIS   6           1HE      HIS   6  -4.974  -6.049   2.715
   47    HE2  HIS   6           2HE      HIS   6  -3.933  -8.151   1.623
   48    H    ASP   7           H        ASP   7  -1.957  -3.768   1.523
   49    HA   ASP   7           HA       ASP   7  -1.329  -1.088   2.052
   50   1HB   ASP   7          1HB       ASP   7  -3.857  -2.570   1.246
   51   2HB   ASP   7          2HB       ASP   7  -3.902  -0.848   1.567
   52    H    SER   8           H        SER   8  -2.580  -3.728   3.932
   53    HA   SER   8           HA       SER   8  -4.324  -2.338   5.598
   54   1HB   SER   8          1HB       SER   8  -4.322  -4.788   5.445
   55   2HB   SER   8          2HB       SER   8  -2.683  -4.866   6.061
   56    HG   SER   8           HG       SER   8  -3.768  -3.584   7.980
   57    H    GLY   9           H        GLY   9  -0.930  -2.132   5.194
   58   1HA   GLY   9          1HA       GLY   9  -0.702  -0.721   7.776
   59   2HA   GLY   9          2HA       GLY   9   0.519  -1.871   7.270
   60    H    TYR  10           H        TYR  10  -1.366   0.596   5.381
   61    HA   TYR  10           HA       TYR  10   1.221   1.771   4.615
   62   1HB   TYR  10          1HB       TYR  10  -0.036   0.239   2.918
   63   2HB   TYR  10          2HB       TYR  10  -1.353   1.395   2.964
   64    HD1  TYR  10           1HD      TYR  10   1.771   0.537   1.435
   65    HD2  TYR  10           2HD      TYR  10  -0.839   3.827   2.255
   66    HE1  TYR  10           1HE      TYR  10   2.885   1.890  -0.406
   67    HE2  TYR  10           2HE      TYR  10   0.284   5.168   0.411
   68    HH   TYR  10           HH       TYR  10   1.953   5.259  -0.984
   69    H    GLU  11           H        GLU  11   1.374   3.957   4.855
   70    HA   GLU  11           HA       GLU  11  -1.084   5.304   5.605
   71   1HB   GLU  11          1HB       GLU  11   1.687   5.455   6.473
   72   2HB   GLU  11          2HB       GLU  11   1.152   7.038   5.944
   73   1HG   GLU  11          1HG       GLU  11  -0.599   5.366   7.777
   74   2HG   GLU  11          2HG       GLU  11   0.723   6.307   8.438
   75    H    VAL  12           H        VAL  12  -1.486   7.531   4.741
   76    HA   VAL  12           HA       VAL  12  -1.148   7.437   1.905
   77    HB   VAL  12           HB       VAL  12  -3.197   8.138   3.246
   78   1HG1  VAL  12          1HG1      VAL  12  -3.376  10.380   4.039
   79   2HG1  VAL  12          2HG1      VAL  12  -1.882   9.709   4.736
   80   3HG1  VAL  12          3HG1      VAL  12  -1.796  10.823   3.351
   81   1HG2  VAL  12          1HG2      VAL  12  -3.938   9.669   1.531
   82   2HG2  VAL  12          2HG2      VAL  12  -2.258  10.065   1.096
   83   3HG2  VAL  12          3HG2      VAL  12  -2.898   8.433   0.783
   84    H    HIS  13           H        HIS  13   1.080   8.085   4.145
   85    HA   HIS  13           HA       HIS  13   1.986  10.648   3.413
   86   1HB   HIS  13          1HB       HIS  13   3.393   8.298   4.709
   87   2HB   HIS  13          2HB       HIS  13   4.105   9.889   4.526
   88    HD2  HIS  13           2HD      HIS  13   0.421   9.155   5.852
   89    HE1  HIS  13           1HE      HIS  13   2.604  11.240   8.852
   90    HE2  HIS  13           2HE      HIS  13   0.308  10.289   8.131
   91    H    HIS  14           H        HIS  14   2.849   7.289   2.374
   92    HA   HIS  14           HA       HIS  14   4.602   8.393   0.359
   93   1HB   HIS  14          1HB       HIS  14   5.333   6.448   1.636
   94   2HB   HIS  14          2HB       HIS  14   3.923   5.541   1.125
   95    HD2  HIS  14           2HD      HIS  14   5.093   3.655  -0.500
   96    HE1  HIS  14           1HE      HIS  14   7.267   6.321  -3.006
   97    HE2  HIS  14           2HE      HIS  14   6.603   3.863  -2.542
   98    H    GLN  15           H        GLN  15   4.101   8.621  -1.790
   99    HA   GLN  15           HA       GLN  15   1.350   8.333  -2.437
  100   1HB   GLN  15          1HB       GLN  15   3.702   9.176  -4.189
  101   2HB   GLN  15          2HB       GLN  15   2.008   9.377  -4.592
  102   1HG   GLN  15          1HG       GLN  15   3.533  10.714  -2.316
  103   2HG   GLN  15          2HG       GLN  15   2.812  11.494  -3.710
  104   1HE2  GLN  15          1HE2      GLN  15   2.445  10.781  -0.512
  105   2HE2  GLN  15          2HE2      GLN  15   0.733  10.961  -0.320
  106    H    LYS  16           H        LYS  16   0.408   6.516  -3.254
  107    HA   LYS  16           HA       LYS  16   2.127   4.359  -4.081
  108   1HB   LYS  16          1HB       LYS  16   0.014   4.243  -2.581
  109   2HB   LYS  16          2HB       LYS  16  -0.889   4.330  -4.080
  110   1HG   LYS  16          1HG       LYS  16   0.409   2.352  -4.949
  111   2HG   LYS  16          2HG       LYS  16   1.247   2.249  -3.413
  112   1HD   LYS  16          1HD       LYS  16  -1.037   2.016  -2.282
  113   2HD   LYS  16          2HD       LYS  16  -1.751   1.905  -3.879
  114   1HE   LYS  16          1HE       LYS  16  -0.200  -0.060  -4.362
  115   2HE   LYS  16          2HE       LYS  16   0.330   0.008  -2.693
  116   1HZ   LYS  16          1HZ       LYS  16  -2.062  -0.215  -2.099
  117   2HZ   LYS  16          2HZ       LYS  16  -2.380  -0.543  -3.667
  118   3HZ   LYS  16          3HZ       LYS  16  -1.406  -1.533  -2.807
  119   1HN   NH2  17          1HN       NH2  17   2.072   5.782  -7.387
  120   2HN   NH2  17          2HN       NH2  17   2.900   5.889  -5.841
  Start of MODEL    7
    1   1H    ACE   0          1H        ACE   0 -10.090 -17.559   3.634
    2   2H    ACE   0          2H        ACE   0 -11.512 -17.655   4.699
    3   3H    ACE   0          3H        ACE   0  -9.876 -17.829   5.380
    4    H    ASP   1           H        ASP   1 -11.398 -15.497   3.072
    5    HA   ASP   1           HA       ASP   1 -10.002 -13.340   4.330
    6   1HB   ASP   1          1HB       ASP   1 -12.270 -13.604   2.263
    7   2HB   ASP   1          2HB       ASP   1 -11.466 -12.086   2.608
    8    H    ALA   2           H        ALA   2 -10.933 -13.796   6.561
    9    HA   ALA   2           HA       ALA   2 -13.648 -13.306   7.075
   10   1HB   ALA   2          1HB       ALA   2 -12.194 -14.458   8.655
   11   2HB   ALA   2          2HB       ALA   2 -11.152 -13.021   8.796
   12   3HB   ALA   2          3HB       ALA   2 -12.820 -12.975   9.415
   13    H    GLU   3           H        GLU   3 -10.730 -11.188   6.913
   14    HA   GLU   3           HA       GLU   3 -12.504  -8.914   7.232
   15   1HB   GLU   3          1HB       GLU   3  -9.873  -9.465   8.132
   16   2HB   GLU   3          2HB       GLU   3  -9.681  -8.244   6.890
   17   1HG   GLU   3          1HG       GLU   3 -11.788  -7.950   9.065
   18   2HG   GLU   3          2HG       GLU   3 -10.130  -7.451   9.340
   19    H    PHE   4           H        PHE   4 -12.374  -7.098   5.676
   20    HA   PHE   4           HA       PHE   4 -12.433  -8.010   3.026
   21   1HB   PHE   4          1HB       PHE   4 -13.591  -5.993   4.224
   22   2HB   PHE   4          2HB       PHE   4 -12.055  -5.157   4.106
   23    HD1  PHE   4           1HD      PHE   4 -14.804  -6.625   2.123
   24    HD2  PHE   4           2HD      PHE   4 -11.375  -4.126   2.080
   25    HE1  PHE   4           1HE      PHE   4 -15.417  -5.824  -0.175
   26    HE2  PHE   4           2HE      PHE   4 -11.988  -3.324  -0.218
   27    HZ   PHE   4           HZ       PHE   4 -14.002  -4.183  -1.318
   28    H    ARG   5           H        ARG   5 -11.082  -7.345   1.202
   29    HA   ARG   5           HA       ARG   5  -8.337  -7.394   1.981
   30   1HB   ARG   5          1HB       ARG   5  -9.717  -7.427  -0.748
   31   2HB   ARG   5          2HB       ARG   5  -7.978  -7.525  -0.554
   32   1HG   ARG   5          1HG       ARG   5  -8.315  -9.568   0.920
   33   2HG   ARG   5          2HG       ARG   5 -10.028  -9.500   0.553
   34   1HD   ARG   5          1HD       ARG   5  -9.469  -9.685  -1.910
   35   2HD   ARG   5          2HD       ARG   5  -7.777  -9.856  -1.486
   36    HE   ARG   5           HE       ARG   5  -9.054 -11.804   0.045
   37   1HH1  ARG   5          1HH1      ARG   5  -8.725 -11.073  -3.380
   38   2HH1  ARG   5          2HH1      ARG   5  -9.028 -12.701  -3.888
   39   1HH2  ARG   5          2HH2      ARG   5  -9.534 -13.938  -0.629
   40   2HH2  ARG   5          1HH2      ARG   5  -9.452 -14.350  -2.310
   41    H    HIS   6           H        HIS   6  -7.597  -5.379   2.693
   42    HA   HIS   6           HA       HIS   6  -7.483  -3.314   0.707
   43   1HB   HIS   6          1HB       HIS   6  -8.384  -1.591   2.346
   44   2HB   HIS   6          2HB       HIS   6  -9.553  -2.615   1.536
   45    HD2  HIS   6           2HD      HIS   6  -7.923  -4.488   4.465
   46    HE1  HIS   6           1HE      HIS   6 -11.577  -2.884   5.945
   47    HE2  HIS   6           2HE      HIS   6  -9.627  -4.534   6.359
   48    H    ASP   7           H        ASP   7  -6.169  -1.364   1.693
   49    HA   ASP   7           HA       ASP   7  -3.743  -2.310   2.405
   50   1HB   ASP   7          1HB       ASP   7  -4.944   0.387   3.192
   51   2HB   ASP   7          2HB       ASP   7  -3.230   0.028   3.117
   52    H    SER   8           H        SER   8  -2.976  -3.227   4.318
   53    HA   SER   8           HA       SER   8  -4.324  -2.410   6.769
   54   1HB   SER   8          1HB       SER   8  -3.395  -5.233   6.074
   55   2HB   SER   8          2HB       SER   8  -4.093  -4.746   7.606
   56    HG   SER   8           HG       SER   8  -5.468  -4.419   5.081
   57    H    GLY   9           H        GLY   9  -1.862  -1.387   5.492
   58   1HA   GLY   9          1HA       GLY   9  -0.138  -1.357   7.695
   59   2HA   GLY   9          2HA       GLY   9   0.458  -2.560   6.570
   60    H    TYR  10           H        TYR  10  -1.203   0.637   6.068
   61    HA   TYR  10           HA       TYR  10   1.216   1.721   4.912
   62   1HB   TYR  10          1HB       TYR  10  -0.246   0.291   3.207
   63   2HB   TYR  10          2HB       TYR  10  -1.424   1.580   3.351
   64    HD1  TYR  10           1HD      TYR  10   1.809   0.596   1.958
   65    HD2  TYR  10           2HD      TYR  10  -0.922   3.848   2.482
   66    HE1  TYR  10           1HE      TYR  10   3.022   1.915   0.154
   67    HE2  TYR  10           2HE      TYR  10   0.300   5.155   0.676
   68    HH   TYR  10           HH       TYR  10   1.927   5.180  -0.735
   69    H    GLU  11           H        GLU  11   1.082   4.044   4.568
   70    HA   GLU  11           HA       GLU  11  -1.309   5.207   5.757
   71   1HB   GLU  11          1HB       GLU  11   1.325   5.218   6.867
   72   2HB   GLU  11          2HB       GLU  11   1.020   6.848   6.301
   73   1HG   GLU  11          1HG       GLU  11  -1.084   5.369   7.917
   74   2HG   GLU  11          2HG       GLU  11   0.249   6.170   8.726
   75    H    VAL  12           H        VAL  12  -1.771   7.444   5.041
   76    HA   VAL  12           HA       VAL  12  -1.136   7.681   2.252
   77    HB   VAL  12           HB       VAL  12  -2.756   9.499   4.043
   78   1HG1  VAL  12          1HG1      VAL  12  -2.146  10.496   1.890
   79   2HG1  VAL  12          2HG1      VAL  12  -2.794   9.076   1.036
   80   3HG1  VAL  12          3HG1      VAL  12  -3.888  10.138   1.953
   81   1HG2  VAL  12          1HG2      VAL  12  -3.769   7.389   4.317
   82   2HG2  VAL  12          2HG2      VAL  12  -4.713   8.179   3.032
   83   3HG2  VAL  12          3HG2      VAL  12  -3.504   6.942   2.615
   84    H    HIS  13           H        HIS  13   1.279   7.879   2.850
   85    HA   HIS  13           HA       HIS  13   1.813  10.745   3.052
   86   1HB   HIS  13          1HB       HIS  13   3.242   8.509   4.504
   87   2HB   HIS  13          2HB       HIS  13   3.954  10.093   4.268
   88    HD2  HIS  13           2HD      HIS  13   0.466   8.880   5.807
   89    HE1  HIS  13           1HE      HIS  13   2.039  12.057   8.161
   90    HE2  HIS  13           2HE      HIS  13   0.089  10.390   7.824
   91    H    HIS  14           H        HIS  14   2.913   7.461   2.035
   92    HA   HIS  14           HA       HIS  14   4.737   8.679   0.148
   93   1HB   HIS  14          1HB       HIS  14   5.482   6.745   1.435
   94   2HB   HIS  14          2HB       HIS  14   4.147   5.785   0.828
   95    HD2  HIS  14           2HD      HIS  14   5.074   4.119  -1.108
   96    HE1  HIS  14           1HE      HIS  14   7.990   6.695  -2.830
   97    HE2  HIS  14           2HE      HIS  14   6.891   4.353  -2.879
   98    H    GLN  15           H        GLN  15   4.512   8.588  -2.119
   99    HA   GLN  15           HA       GLN  15   1.866   8.670  -2.996
  100   1HB   GLN  15          1HB       GLN  15   4.496   8.561  -4.533
  101   2HB   GLN  15          2HB       GLN  15   2.943   8.861  -5.288
  102   1HG   GLN  15          1HG       GLN  15   2.612  10.885  -3.913
  103   2HG   GLN  15          2HG       GLN  15   4.083  10.557  -3.018
  104   1HE2  GLN  15          2HE2      GLN  15   3.153  12.780  -4.813
  105   2HE2  GLN  15          1HE2      GLN  15   4.426  13.021  -5.963
  106    H    LYS  16           H        LYS  16   0.632   7.212  -4.266
  107    HA   LYS  16           HA       LYS  16   1.833   4.709  -5.041
  108   1HB   LYS  16          1HB       LYS  16   1.175   4.491  -2.585
  109   2HB   LYS  16          2HB       LYS  16  -0.491   4.635  -3.106
  110   1HG   LYS  16          1HG       LYS  16  -0.371   2.629  -4.429
  111   2HG   LYS  16          2HG       LYS  16   1.381   2.601  -4.377
  112   1HD   LYS  16          1HD       LYS  16   0.519   0.918  -2.824
  113   2HD   LYS  16          2HD       LYS  16   1.291   2.192  -1.902
  114   1HE   LYS  16          1HE       LYS  16  -0.998   3.260  -1.581
  115   2HE   LYS  16          2HE       LYS  16  -1.711   1.865  -2.367
  116   1HZ   LYS  16          1HZ       LYS  16  -0.188   1.897   0.138
  117   2HZ   LYS  16          2HZ       LYS  16  -1.749   1.468  -0.077
  118   3HZ   LYS  16          3HZ       LYS  16  -0.554   0.514  -0.648
  119   1HN   NH2  17          1HN       NH2  17  -0.843   4.291  -7.311
  120   2HN   NH2  17          2HN       NH2  17   0.456   3.497  -6.436
  Start of MODEL    8
    1   1H    ACE   0          1H        ACE   0  11.622  -2.395  10.139
    2   2H    ACE   0          2H        ACE   0  10.188  -3.244  10.764
    3   3H    ACE   0          3H        ACE   0  10.555  -1.592  11.315
    4    H    ASP   1           H        ASP   1   8.154  -1.473  10.594
    5    HA   ASP   1           HA       ASP   1   7.658  -1.484   7.805
    6   1HB   ASP   1          1HB       ASP   1   5.505  -0.522   8.606
    7   2HB   ASP   1          2HB       ASP   1   6.002  -1.780   9.720
    8    H    ALA   2           H        ALA   2   9.101   0.818  10.022
    9    HA   ALA   2           HA       ALA   2   8.464   3.151   8.542
   10   1HB   ALA   2          1HB       ALA   2  10.180   4.180   9.978
   11   2HB   ALA   2          2HB       ALA   2   9.092   3.147  10.936
   12   3HB   ALA   2          3HB       ALA   2  10.718   2.567  10.505
   13    H    GLU   3           H        GLU   3  10.797   0.529   8.227
   14    HA   GLU   3           HA       GLU   3  12.524   2.061   6.552
   15   1HB   GLU   3          1HB       GLU   3  12.436  -0.940   7.095
   16   2HB   GLU   3          2HB       GLU   3  13.732  -0.101   6.266
   17   1HG   GLU   3          1HG       GLU   3  14.100   1.307   8.328
   18   2HG   GLU   3          2HG       GLU   3  12.853   0.391   9.151
   19    H    PHE   4           H        PHE   4   9.785  -0.191   6.220
   20    HA   PHE   4           HA       PHE   4   9.499   0.625   3.488
   21   1HB   PHE   4          1HB       PHE   4  11.144  -1.453   3.730
   22   2HB   PHE   4          2HB       PHE   4   9.707  -2.356   4.164
   23    HD1  PHE   4           1HD      PHE   4  11.600  -0.882   1.464
   24    HD2  PHE   4           2HD      PHE   4   7.868  -2.618   2.497
   25    HE1  PHE   4           1HE      PHE   4  11.103  -1.260  -0.967
   26    HE2  PHE   4           2HE      PHE   4   7.371  -2.996   0.066
   27    HZ   PHE   4           HZ       PHE   4   8.995  -2.313  -1.637
   28    H    ARG   5           H        ARG   5   7.349   0.974   3.209
   29    HA   ARG   5           HA       ARG   5   5.601  -0.112   5.191
   30   1HB   ARG   5          1HB       ARG   5   5.179   1.832   2.871
   31   2HB   ARG   5          2HB       ARG   5   3.875   1.332   3.930
   32   1HG   ARG   5          1HG       ARG   5   6.007   2.088   5.661
   33   2HG   ARG   5          2HG       ARG   5   5.973   3.309   4.404
   34   1HD   ARG   5          1HD       ARG   5   4.458   4.066   6.125
   35   2HD   ARG   5          2HD       ARG   5   3.456   3.528   4.792
   36    HE   ARG   5           HE       ARG   5   2.785   1.620   6.057
   37   1HH1  ARG   5          1HH2      ARG   5   4.570   3.928   8.000
   38   2HH1  ARG   5          2HH2      ARG   5   4.963   2.784   9.239
   39   1HH2  ARG   5          2HH1      ARG   5   2.658   0.390   8.001
   40   2HH2  ARG   5          1HH1      ARG   5   3.652   0.824   9.352
   41    H    HIS   6           H        HIS   6   3.462  -1.138   4.529
   42    HA   HIS   6           HA       HIS   6   3.643  -2.463   1.934
   43   1HB   HIS   6          1HB       HIS   6   2.973  -3.861   4.539
   44   2HB   HIS   6          2HB       HIS   6   2.944  -4.584   2.943
   45    HD2  HIS   6           2HD      HIS   6   5.590  -3.364   5.595
   46    HE1  HIS   6           1HE      HIS   6   7.616  -5.640   2.624
   47    HE2  HIS   6           2HE      HIS   6   7.812  -4.384   4.878
   48    H    ASP   7           H        ASP   7   1.471  -3.398   1.261
   49    HA   ASP   7           HA       ASP   7  -0.437  -1.386   1.565
   50   1HB   ASP   7          1HB       ASP   7  -0.570  -4.212   0.424
   51   2HB   ASP   7          2HB       ASP   7  -1.931  -3.110   0.353
   52    H    SER   8           H        SER   8   0.400  -4.260   3.370
   53    HA   SER   8           HA       SER   8  -2.192  -4.722   4.422
   54   1HB   SER   8          1HB       SER   8  -1.029  -6.313   5.926
   55   2HB   SER   8          2HB       SER   8  -0.548  -6.543   4.257
   56    HG   SER   8           HG       SER   8   1.223  -6.497   5.911
   57    H    GLY   9           H        GLY   9   0.005  -2.220   4.814
   58   1HA   GLY   9          1HA       GLY   9  -1.287  -1.224   7.156
   59   2HA   GLY   9          2HA       GLY   9   0.328  -1.802   7.514
   60    H    TYR  10           H        TYR  10  -1.391   0.164   4.977
   61    HA   TYR  10           HA       TYR  10   1.067   1.713   4.650
   62   1HB   TYR  10          1HB       TYR  10  -0.605   0.539   2.856
   63   2HB   TYR  10          2HB       TYR  10  -1.552   1.993   3.105
   64    HD1  TYR  10           1HD      TYR  10   1.693   0.694   1.878
   65    HD2  TYR  10           2HD      TYR  10  -0.878   4.101   2.164
   66    HE1  TYR  10           1HE      TYR  10   3.126   1.927   0.178
   67    HE2  TYR  10           2HE      TYR  10   0.563   5.323   0.462
   68    HH   TYR  10           HH       TYR  10   2.359   5.274  -0.736
   69    H    GLU  11           H        GLU  11   0.646   4.147   4.139
   70    HA   GLU  11           HA       GLU  11  -1.588   5.195   5.609
   71   1HB   GLU  11          1HB       GLU  11   0.014   6.744   6.913
   72   2HB   GLU  11          2HB       GLU  11  -0.116   5.086   7.464
   73   1HG   GLU  11          1HG       GLU  11   1.943   4.503   6.140
   74   2HG   GLU  11          2HG       GLU  11   2.083   6.178   5.644
   75    H    VAL  12           H        VAL  12  -1.686   7.672   5.359
   76    HA   VAL  12           HA       VAL  12  -1.206   8.147   2.566
   77    HB   VAL  12           HB       VAL  12  -3.340   8.669   3.627
   78   1HG1  VAL  12          1HG1      VAL  12  -2.001   9.446   5.811
   79   2HG1  VAL  12          2HG1      VAL  12  -2.233  11.042   5.057
   80   3HG1  VAL  12          3HG1      VAL  12  -3.643  10.025   5.439
   81   1HG2  VAL  12          1HG2      VAL  12  -3.641  10.918   2.720
   82   2HG2  VAL  12          2HG2      VAL  12  -1.879  11.169   2.708
   83   3HG2  VAL  12          3HG2      VAL  12  -2.610   9.943   1.644
   84    H    HIS  13           H        HIS  13   1.181   8.115   2.678
   85    HA   HIS  13           HA       HIS  13   2.099  10.810   3.227
   86   1HB   HIS  13          1HB       HIS  13   3.475   8.344   4.331
   87   2HB   HIS  13          2HB       HIS  13   4.145   9.963   4.343
   88    HD2  HIS  13           2HD      HIS  13   2.368  11.850   5.889
   89    HE1  HIS  13           1HE      HIS  13   1.112   8.697   8.457
   90    HE2  HIS  13           2HE      HIS  13   1.287  11.256   8.119
   91    H    HIS  14           H        HIS  14   2.960   7.493   2.033
   92    HA   HIS  14           HA       HIS  14   4.584   8.783  -0.015
   93   1HB   HIS  14          1HB       HIS  14   5.667   7.072   1.370
   94   2HB   HIS  14          2HB       HIS  14   4.458   5.895   0.897
   95    HD2  HIS  14           2HD      HIS  14   5.418   4.291  -1.076
   96    HE1  HIS  14           1HE      HIS  14   8.015   7.082  -2.965
   97    HE2  HIS  14           2HE      HIS  14   7.140   4.648  -2.919
   98    H    GLN  15           H        GLN  15   4.235   8.394  -2.251
   99    HA   GLN  15           HA       GLN  15   1.520   7.548  -2.782
  100   1HB   GLN  15          1HB       GLN  15   1.761   8.701  -4.915
  101   2HB   GLN  15          2HB       GLN  15   2.323   9.759  -3.637
  102   1HG   GLN  15          1HG       GLN  15   4.085   9.985  -5.142
  103   2HG   GLN  15          2HG       GLN  15   4.694   8.661  -4.168
  104   1HE2  GLN  15          1HE2      GLN  15   5.963   7.909  -5.847
  105   2HE2  GLN  15          2HE2      GLN  15   5.327   7.060  -7.217
  106    H    LYS  16           H        LYS  16   1.038   6.036  -4.555
  107    HA   LYS  16           HA       LYS  16   3.281   4.516  -5.574
  108   1HB   LYS  16          1HB       LYS  16   2.335   2.362  -4.810
  109   2HB   LYS  16          2HB       LYS  16   2.904   3.366  -3.492
  110   1HG   LYS  16          1HG       LYS  16   0.806   3.616  -2.605
  111   2HG   LYS  16          2HG       LYS  16   0.065   3.865  -4.173
  112   1HD   LYS  16          1HD       LYS  16  -0.802   1.786  -3.229
  113   2HD   LYS  16          2HD       LYS  16   0.199   1.393  -4.613
  114   1HE   LYS  16          1HE       LYS  16   2.147   1.045  -2.963
  115   2HE   LYS  16          2HE       LYS  16   0.973   1.180  -1.669
  116   1HZ   LYS  16          1HZ       LYS  16   1.308  -1.094  -2.311
  117   2HZ   LYS  16          2HZ       LYS  16  -0.229  -0.657  -2.648
  118   3HZ   LYS  16          3HZ       LYS  16   0.867  -0.784  -3.852
  119   1HN   NH2  17          1HN       NH2  17   0.670   5.492  -8.005
  120   2HN   NH2  17          2HN       NH2  17   1.809   6.290  -6.931
  Start of MODEL    9
    1   1H    ACE   0          1H        ACE   0   3.602   5.466   3.230
    2   2H    ACE   0          2H        ACE   0   4.755   6.792   3.516
    3   3H    ACE   0          3H        ACE   0   3.693   6.237   4.832
    4    H    ASP   1           H        ASP   1   5.427   4.190   2.464
    5    HA   ASP   1           HA       ASP   1   7.454   3.534   4.401
    6   1HB   ASP   1          1HB       ASP   1   5.064   2.234   4.653
    7   2HB   ASP   1          2HB       ASP   1   5.698   1.295   3.316
    8    H    ALA   2           H        ALA   2   8.940   1.759   3.480
    9    HA   ALA   2           HA       ALA   2   9.168   2.224   0.607
   10   1HB   ALA   2          1HB       ALA   2  11.113   2.748   2.011
   11   2HB   ALA   2          2HB       ALA   2  11.107   1.093   2.665
   12   3HB   ALA   2          3HB       ALA   2  11.475   1.368   0.946
   13    H    GLU   3           H        GLU   3   8.080  -0.099   2.933
   14    HA   GLU   3           HA       GLU   3   8.581  -2.306   1.150
   15   1HB   GLU   3          1HB       GLU   3   8.856  -2.485   3.663
   16   2HB   GLU   3          2HB       GLU   3   7.123  -2.285   3.828
   17   1HG   GLU   3          1HG       GLU   3   6.697  -4.327   2.540
   18   2HG   GLU   3          2HG       GLU   3   8.395  -4.483   2.134
   19    H    PHE   4           H        PHE   4   7.046  -3.255  -0.179
   20    HA   PHE   4           HA       PHE   4   4.698  -1.782  -0.702
   21   1HB   PHE   4          1HB       PHE   4   5.746  -4.574  -1.456
   22   2HB   PHE   4          2HB       PHE   4   4.308  -3.886  -2.184
   23    HD1  PHE   4           1HD      PHE   4   4.516  -1.814  -3.582
   24    HD2  PHE   4           2HD      PHE   4   7.910  -3.954  -2.202
   25    HE1  PHE   4           1HE      PHE   4   5.934  -0.682  -5.316
   26    HE2  PHE   4           2HE      PHE   4   9.329  -2.822  -3.936
   27    HZ   PHE   4           HZ       PHE   4   8.324  -1.200  -5.472
   28    H    ARG   5           H        ARG   5   2.931  -1.753   0.608
   29    HA   ARG   5           HA       ARG   5   1.956  -4.333   1.460
   30   1HB   ARG   5          1HB       ARG   5   2.450  -1.941   3.292
   31   2HB   ARG   5          2HB       ARG   5   1.345  -3.229   3.729
   32   1HG   ARG   5          1HG       ARG   5   3.294  -4.871   3.297
   33   2HG   ARG   5          2HG       ARG   5   4.338  -3.467   3.200
   34   1HD   ARG   5          1HD       ARG   5   2.811  -3.072   5.562
   35   2HD   ARG   5          2HD       ARG   5   3.221  -4.776   5.574
   36    HE   ARG   5           HE       ARG   5   5.571  -4.203   5.567
   37   1HH1  ARG   5          1HH2      ARG   5   3.422  -1.435   5.867
   38   2HH1  ARG   5          2HH2      ARG   5   4.693  -0.329   6.268
   39   1HH2  ARG   5          1HH1      ARG   5   7.231  -2.772   6.214
   40   2HH2  ARG   5          2HH1      ARG   5   6.865  -1.108   6.530
   41    H    HIS   6           H        HIS   6  -0.416  -4.141   2.236
   42    HA   HIS   6           HA       HIS   6  -1.848  -2.453   0.474
   43   1HB   HIS   6          1HB       HIS   6  -2.805  -4.152   2.795
   44   2HB   HIS   6          2HB       HIS   6  -3.836  -3.409   1.589
   45    HD2  HIS   6           2HD      HIS   6  -2.541  -6.788   2.188
   46    HE1  HIS   6           1HE      HIS   6  -2.430  -6.460  -2.054
   47    HE2  HIS   6           2HE      HIS   6  -2.273  -8.044  -0.013
   48    H    ASP   7           H        ASP   7  -3.665  -0.972   1.313
   49    HA   ASP   7           HA       ASP   7  -2.460   1.056   2.753
   50   1HB   ASP   7          1HB       ASP   7  -5.423   0.519   2.236
   51   2HB   ASP   7          2HB       ASP   7  -4.781   2.048   2.801
   52    H    SER   8           H        SER   8  -4.038  -1.889   3.716
   53    HA   SER   8           HA       SER   8  -5.137  -1.059   6.137
   54   1HB   SER   8          1HB       SER   8  -3.998  -3.819   5.541
   55   2HB   SER   8          2HB       SER   8  -5.284  -3.421   6.663
   56    HG   SER   8           HG       SER   8  -6.697  -3.001   4.969
   57    H    GLY   9           H        GLY   9  -1.869  -1.399   5.049
   58   1HA   GLY   9          1HA       GLY   9  -0.908  -0.939   7.777
   59   2HA   GLY   9          2HA       GLY   9  -0.266  -2.318   6.907
   60    H    TYR  10           H        TYR  10  -1.225   0.942   5.645
   61    HA   TYR  10           HA       TYR  10   1.511   1.737   5.327
   62   1HB   TYR  10          1HB       TYR  10   1.042   0.090   3.429
   63   2HB   TYR  10          2HB       TYR  10  -0.345   1.053   2.961
   64    HD1  TYR  10           1HD      TYR  10   3.230   0.631   2.667
   65    HD2  TYR  10           2HD      TYR  10   0.031   3.416   2.101
   66    HE1  TYR  10           1HE      TYR  10   4.705   2.026   1.136
   67    HE2  TYR  10           2HE      TYR  10   1.517   4.801   0.572
   68    HH   TYR  10           HH       TYR  10   3.450   5.000  -0.357
   69    H    GLU  11           H        GLU  11   1.496   3.890   5.718
   70    HA   GLU  11           HA       GLU  11  -1.001   5.231   5.703
   71   1HB   GLU  11          1HB       GLU  11   1.829   6.224   6.257
   72   2HB   GLU  11          2HB       GLU  11   0.385   7.186   6.502
   73   1HG   GLU  11          1HG       GLU  11  -0.449   5.191   7.986
   74   2HG   GLU  11          2HG       GLU  11   1.220   4.655   7.966
   75    H    VAL  12           H        VAL  12  -1.473   7.251   4.509
   76    HA   VAL  12           HA       VAL  12  -0.669   6.853   1.771
   77    HB   VAL  12           HB       VAL  12  -3.026   7.241   2.664
   78   1HG1  VAL  12          1HG1      VAL  12  -2.308   9.223   4.086
   79   2HG1  VAL  12          2HG1      VAL  12  -2.227  10.161   2.576
   80   3HG1  VAL  12          3HG1      VAL  12  -3.773   9.454   3.102
   81   1HG2  VAL  12          1HG2      VAL  12  -3.706   8.463   0.656
   82   2HG2  VAL  12          2HG2      VAL  12  -2.032   9.016   0.407
   83   3HG2  VAL  12          3HG2      VAL  12  -2.427   7.285   0.273
   84    H    HIS  13           H        HIS  13   1.189   7.965   3.981
   85    HA   HIS  13           HA       HIS  13   1.613  10.670   3.361
   86   1HB   HIS  13          1HB       HIS  13   3.518   8.615   4.517
   87   2HB   HIS  13          2HB       HIS  13   3.758  10.351   4.533
   88    HD2  HIS  13           2HD      HIS  13   0.416  10.809   5.451
   89    HE1  HIS  13           1HE      HIS  13   1.887   9.037   9.030
   90    HE2  HIS  13           2HE      HIS  13   0.014  10.453   7.942
   91    H    HIS  14           H        HIS  14   3.137   7.593   2.206
   92    HA   HIS  14           HA       HIS  14   4.453   9.158   0.127
   93   1HB   HIS  14          1HB       HIS  14   5.890   7.704   1.450
   94   2HB   HIS  14          2HB       HIS  14   4.884   6.316   1.086
   95    HD2  HIS  14           2HD      HIS  14   6.442   4.825  -0.595
   96    HE1  HIS  14           1HE      HIS  14   7.652   7.942  -3.228
   97    HE2  HIS  14           2HE      HIS  14   7.762   5.412  -2.694
   98    H    GLN  15           H        GLN  15   3.459   9.326  -1.814
   99    HA   GLN  15           HA       GLN  15   1.062   8.064  -2.291
  100   1HB   GLN  15          1HB       GLN  15   3.030   9.502  -4.104
  101   2HB   GLN  15          2HB       GLN  15   1.522   8.862  -4.726
  102   1HG   GLN  15          1HG       GLN  15   1.099  11.163  -4.134
  103   2HG   GLN  15          2HG       GLN  15   0.297  10.182  -2.923
  104   1HE2  GLN  15          1HE2      GLN  15   0.610  10.693  -0.901
  105   2HE2  GLN  15          2HE2      GLN  15   1.956  11.551  -0.227
  106    H    LYS  16           H        LYS  16   0.427   6.298  -3.629
  107    HA   LYS  16           HA       LYS  16   2.580   4.707  -4.774
  108   1HB   LYS  16          1HB       LYS  16   1.703   2.653  -3.699
  109   2HB   LYS  16          2HB       LYS  16   2.412   3.783  -2.563
  110   1HG   LYS  16          1HG       LYS  16   0.241   4.544  -1.809
  111   2HG   LYS  16          2HG       LYS  16  -0.579   3.756  -3.142
  112   1HD   LYS  16          1HD       LYS  16  -0.074   1.544  -2.257
  113   2HD   LYS  16          2HD       LYS  16   1.022   2.205  -1.060
  114   1HE   LYS  16          1HE       LYS  16  -1.009   1.758   0.130
  115   2HE   LYS  16          2HE       LYS  16  -0.983   3.496  -0.094
  116   1HZ   LYS  16          1HZ       LYS  16  -2.315   3.034  -2.161
  117   2HZ   LYS  16          2HZ       LYS  16  -2.548   1.524  -1.585
  118   3HZ   LYS  16          3HZ       LYS  16  -3.085   2.813  -0.738
  119   1HN   NH2  17          1HN       NH2  17   0.187   3.270  -7.014
  120   2HN   NH2  17          2HN       NH2  17   1.662   2.934  -6.122
  Start of MODEL   10
    1   1H    ACE   0          1H        ACE   0   1.352 -10.235  -5.480
    2   2H    ACE   0          2H        ACE   0   1.732  -9.795  -7.163
    3   3H    ACE   0          3H        ACE   0   0.966 -11.361  -6.804
    4    H    ASP   1           H        ASP   1   0.410  -7.864  -6.039
    5    HA   ASP   1           HA       ASP   1  -2.208  -8.078  -7.252
    6   1HB   ASP   1          1HB       ASP   1  -1.890  -8.691  -4.569
    7   2HB   ASP   1          2HB       ASP   1  -2.030  -6.948  -4.449
    8    H    ALA   2           H        ALA   2  -3.371  -5.746  -6.493
    9    HA   ALA   2           HA       ALA   2  -1.412  -3.808  -7.477
   10   1HB   ALA   2          1HB       ALA   2  -4.457  -3.766  -7.413
   11   2HB   ALA   2          2HB       ALA   2  -3.416  -2.519  -8.141
   12   3HB   ALA   2          3HB       ALA   2  -3.447  -4.163  -8.823
   13    H    GLU   3           H        GLU   3  -1.432  -1.608  -6.536
   14    HA   GLU   3           HA       GLU   3  -1.548  -1.808  -3.704
   15   1HB   GLU   3          1HB       GLU   3  -0.868   0.511  -5.564
   16   2HB   GLU   3          2HB       GLU   3  -0.731   0.590  -3.819
   17   1HG   GLU   3          1HG       GLU   3   0.799  -1.466  -3.945
   18   2HG   GLU   3          2HG       GLU   3   0.786  -1.285  -5.688
   19    H    PHE   4           H        PHE   4  -4.000  -1.619  -5.805
   20    HA   PHE   4           HA       PHE   4  -5.388   0.668  -4.776
   21   1HB   PHE   4          1HB       PHE   4  -5.450  -0.724  -7.103
   22   2HB   PHE   4          2HB       PHE   4  -6.622  -1.702  -6.242
   23    HD1  PHE   4           1HD      PHE   4  -8.800  -0.792  -5.637
   24    HD2  PHE   4           2HD      PHE   4  -5.966   1.561  -7.746
   25    HE1  PHE   4           1HE      PHE   4 -10.603   0.851  -6.228
   26    HE2  PHE   4           2HE      PHE   4  -7.770   3.204  -8.336
   27    HZ   PHE   4           HZ       PHE   4 -10.067   2.829  -7.570
   28    H    ARG   5           H        ARG   5  -4.622  -2.294  -3.432
   29    HA   ARG   5           HA       ARG   5  -7.094  -3.130  -2.482
   30   1HB   ARG   5          1HB       ARG   5  -4.237  -3.546  -1.497
   31   2HB   ARG   5          2HB       ARG   5  -5.601  -4.294  -0.691
   32   1HG   ARG   5          1HG       ARG   5  -5.132  -4.606  -3.686
   33   2HG   ARG   5          2HG       ARG   5  -4.402  -5.688  -2.517
   34   1HD   ARG   5          1HD       ARG   5  -6.764  -6.119  -1.595
   35   2HD   ARG   5          2HD       ARG   5  -7.386  -5.225  -2.967
   36    HE   ARG   5           HE       ARG   5  -5.707  -7.075  -4.153
   37   1HH1  ARG   5          1HH1      ARG   5  -8.619  -7.171  -2.201
   38   2HH1  ARG   5          2HH1      ARG   5  -8.967  -8.830  -2.561
   39   1HH2  ARG   5          2HH2      ARG   5  -6.046  -9.343  -4.456
   40   2HH2  ARG   5          1HH2      ARG   5  -7.572 -10.019  -3.993
   41    H    HIS   6           H        HIS   6  -7.741  -3.119  -0.080
   42    HA   HIS   6           HA       HIS   6  -7.895  -0.474   0.804
   43   1HB   HIS   6          1HB       HIS   6  -8.901  -1.526   2.857
   44   2HB   HIS   6          2HB       HIS   6  -9.670  -1.932   1.336
   45    HD2  HIS   6           2HD      HIS   6  -7.857  -3.679   4.286
   46    HE1  HIS   6           1HE      HIS   6  -8.763  -6.683   1.411
   47    HE2  HIS   6           2HE      HIS   6  -7.878  -6.178   3.790
   48    H    ASP   7           H        ASP   7  -6.409   0.755   1.837
   49    HA   ASP   7           HA       ASP   7  -3.949  -0.271   2.544
   50   1HB   ASP   7          1HB       ASP   7  -5.356   2.269   3.493
   51   2HB   ASP   7          2HB       ASP   7  -3.645   1.954   3.707
   52    H    SER   8           H        SER   8  -3.632  -1.719   4.248
   53    HA   SER   8           HA       SER   8  -4.962  -1.047   6.747
   54   1HB   SER   8          1HB       SER   8  -4.981  -3.650   7.104
   55   2HB   SER   8          2HB       SER   8  -6.244  -2.908   6.142
   56    HG   SER   8           HG       SER   8  -5.128  -3.517   4.216
   57    H    GLY   9           H        GLY   9  -2.154  -0.839   5.315
   58   1HA   GLY   9          1HA       GLY   9  -0.623  -1.230   7.684
   59   2HA   GLY   9          2HA       GLY   9  -0.292  -2.487   6.509
   60    H    TYR  10           H        TYR  10  -1.228   0.924   5.796
   61    HA   TYR  10           HA       TYR  10   1.469   1.601   5.042
   62   1HB   TYR  10          1HB       TYR  10   0.416   0.210   3.140
   63   2HB   TYR  10          2HB       TYR  10  -0.875   1.393   3.049
   64    HD1  TYR  10           1HD      TYR  10   2.671   0.737   2.323
   65    HD2  TYR  10           2HD      TYR  10  -0.500   3.597   2.062
   66    HE1  TYR  10           1HE      TYR  10   4.035   2.110   0.673
   67    HE2  TYR  10           2HE      TYR  10   0.874   4.960   0.413
   68    HH   TYR  10           HH       TYR  10   2.769   5.176  -0.600
   69    H    GLU  11           H        GLU  11   1.783   3.830   4.983
   70    HA   GLU  11           HA       GLU  11  -0.510   5.324   5.891
   71   1HB   GLU  11          1HB       GLU  11   2.422   5.517   6.171
   72   2HB   GLU  11          2HB       GLU  11   1.673   7.068   5.846
   73   1HG   GLU  11          1HG       GLU  11   0.596   5.182   7.983
   74   2HG   GLU  11          2HG       GLU  11   1.864   6.341   8.329
   75    H    VAL  12           H        VAL  12  -1.286   7.250   4.849
   76    HA   VAL  12           HA       VAL  12  -1.034   7.029   1.995
   77    HB   VAL  12           HB       VAL  12  -3.158   7.364   3.361
   78   1HG1  VAL  12          1HG1      VAL  12  -3.778   9.550   4.066
   79   2HG1  VAL  12          2HG1      VAL  12  -2.155   9.251   4.732
   80   3HG1  VAL  12          3HG1      VAL  12  -2.351  10.283   3.296
   81   1HG2  VAL  12          1HG2      VAL  12  -4.231   8.623   1.600
   82   2HG2  VAL  12          2HG2      VAL  12  -2.676   9.329   1.097
   83   3HG2  VAL  12          3HG2      VAL  12  -2.975   7.587   0.880
   84    H    HIS  13           H        HIS  13   1.126   8.159   4.041
   85    HA   HIS  13           HA       HIS  13   1.482  10.824   3.155
   86   1HB   HIS  13          1HB       HIS  13   3.484   8.928   4.414
   87   2HB   HIS  13          2HB       HIS  13   3.640  10.669   4.288
   88    HD2  HIS  13           2HD      HIS  13   0.424  11.226   5.352
   89    HE1  HIS  13           1HE      HIS  13   1.947   9.490   8.926
   90    HE2  HIS  13           2HE      HIS  13   0.096  10.953   7.864
   91    H    HIS  14           H        HIS  14   3.139   7.681   2.386
   92    HA   HIS  14           HA       HIS  14   4.531   8.951   0.222
   93   1HB   HIS  14          1HB       HIS  14   5.632   7.272   1.624
   94   2HB   HIS  14          2HB       HIS  14   4.445   6.070   1.158
   95    HD2  HIS  14           2HD      HIS  14   5.995   4.386  -0.367
   96    HE1  HIS  14           1HE      HIS  14   7.605   7.314  -3.003
   97    HE2  HIS  14           2HE      HIS  14   7.454   4.799  -2.415
   98    H    GLN  15           H        GLN  15   3.958   8.955  -1.917
   99    HA   GLN  15           HA       GLN  15   1.358   8.286  -2.587
  100   1HB   GLN  15          1HB       GLN  15   2.042   8.817  -4.902
  101   2HB   GLN  15          2HB       GLN  15   2.672  10.002  -3.776
  102   1HG   GLN  15          1HG       GLN  15   4.857   8.690  -3.727
  103   2HG   GLN  15          2HG       GLN  15   4.212   7.661  -4.990
  104   1HE2  GLN  15          2HE2      GLN  15   4.278   8.282  -7.048
  105   2HE2  GLN  15          1HE2      GLN  15   4.844   9.812  -7.631
  106    H    LYS  16           H        LYS  16   0.520   6.614  -4.026
  107    HA   LYS  16           HA       LYS  16   2.314   4.359  -4.466
  108   1HB   LYS  16          1HB       LYS  16   0.839   2.769  -3.461
  109   2HB   LYS  16          2HB       LYS  16   1.187   4.007  -2.271
  110   1HG   LYS  16          1HG       LYS  16  -0.971   5.131  -2.765
  111   2HG   LYS  16          2HG       LYS  16  -1.315   3.962  -4.024
  112   1HD   LYS  16          1HD       LYS  16  -1.152   2.131  -2.237
  113   2HD   LYS  16          2HD       LYS  16  -1.057   3.402  -1.035
  114   1HE   LYS  16          1HE       LYS  16  -3.266   4.220  -1.571
  115   2HE   LYS  16          2HE       LYS  16  -3.334   3.293  -3.057
  116   1HZ   LYS  16          1HZ       LYS  16  -4.560   2.302  -1.201
  117   2HZ   LYS  16          2HZ       LYS  16  -3.421   1.298  -1.803
  118   3HZ   LYS  16          3HZ       LYS  16  -3.160   2.074  -0.390
  119   1HN   NH2  17          1HN       NH2  17   0.260   3.367  -7.215
  120   2HN   NH2  17          2HN       NH2  17   1.307   2.764  -5.940
  Start of MODEL   11
    1   1H    ACE   0          1H        ACE   0 -14.400   3.177   9.569
    2   2H    ACE   0          2H        ACE   0 -12.815   2.486   9.990
    3   3H    ACE   0          3H        ACE   0 -14.254   1.440   9.927
    4    H    ASP   1           H        ASP   1 -12.344   0.388   8.513
    5    HA   ASP   1           HA       ASP   1 -13.249   0.799   5.804
    6   1HB   ASP   1          1HB       ASP   1 -11.154   2.328   6.625
    7   2HB   ASP   1          2HB       ASP   1 -10.260   0.836   6.411
    8    H    ALA   2           H        ALA   2 -11.901  -0.806   4.309
    9    HA   ALA   2           HA       ALA   2 -12.206  -3.368   5.509
   10   1HB   ALA   2          1HB       ALA   2 -11.491  -4.154   3.260
   11   2HB   ALA   2          2HB       ALA   2 -12.784  -2.934   3.166
   12   3HB   ALA   2          3HB       ALA   2 -11.100  -2.475   2.815
   13    H    GLU   3           H        GLU   3 -10.757  -4.036   7.031
   14    HA   GLU   3           HA       GLU   3  -8.113  -3.097   7.033
   15   1HB   GLU   3          1HB       GLU   3  -9.427  -5.407   8.530
   16   2HB   GLU   3          2HB       GLU   3  -7.815  -4.808   8.869
   17   1HG   GLU   3          1HG       GLU   3  -8.809  -2.512   9.287
   18   2HG   GLU   3          2HG       GLU   3 -10.405  -3.201   9.070
   19    H    PHE   4           H        PHE   4  -9.580  -5.155   4.897
   20    HA   PHE   4           HA       PHE   4  -7.481  -7.133   4.781
   21   1HB   PHE   4          1HB       PHE   4 -10.006  -6.418   3.187
   22   2HB   PHE   4          2HB       PHE   4  -8.944  -7.711   2.666
   23    HD1  PHE   4           1HD      PHE   4 -11.161  -6.609   5.412
   24    HD2  PHE   4           2HD      PHE   4  -9.036  -9.849   3.681
   25    HE1  PHE   4           1HE      PHE   4 -12.365  -8.208   6.926
   26    HE2  PHE   4           2HE      PHE   4 -10.241 -11.448   5.195
   27    HZ   PHE   4           HZ       PHE   4 -11.891 -10.608   6.799
   28    H    ARG   5           H        ARG   5  -7.933  -3.923   3.706
   29    HA   ARG   5           HA       ARG   5  -6.604  -4.312   1.209
   30   1HB   ARG   5          1HB       ARG   5  -8.395  -2.449   2.038
   31   2HB   ARG   5          2HB       ARG   5  -6.929  -1.575   2.434
   32   1HG   ARG   5          1HG       ARG   5  -6.157  -1.611   0.155
   33   2HG   ARG   5          2HG       ARG   5  -7.304  -2.855  -0.301
   34   1HD   ARG   5          1HD       ARG   5  -8.112  -0.703  -1.143
   35   2HD   ARG   5          2HD       ARG   5  -9.193  -1.246   0.125
   36    HE   ARG   5           HE       ARG   5  -7.036   0.801   0.550
   37   1HH1  ARG   5          2HH2      ARG   5 -10.224  -0.507   1.263
   38   2HH1  ARG   5          1HH2      ARG   5 -10.618   0.735   2.405
   39   1HH2  ARG   5          1HH1      ARG   5  -7.619   2.520   1.945
   40   2HH2  ARG   5          2HH1      ARG   5  -9.079   2.413   2.870
   41    H    HIS   6           H        HIS   6  -4.564  -2.983   0.699
   42    HA   HIS   6           HA       HIS   6  -2.606  -3.658   2.600
   43   1HB   HIS   6          1HB       HIS   6  -2.380  -1.895   0.145
   44   2HB   HIS   6          2HB       HIS   6  -1.045  -2.615   1.023
   45    HD2  HIS   6           2HD      HIS   6  -3.208  -5.524   1.065
   46    HE1  HIS   6           1HE      HIS   6  -1.663  -5.617  -2.899
   47    HE2  HIS   6           2HE      HIS   6  -2.829  -6.950  -1.012
   48    H    ASP   7           H        ASP   7  -4.733  -0.953   2.256
   49    HA   ASP   7           HA       ASP   7  -3.091   1.069   3.180
   50   1HB   ASP   7          1HB       ASP   7  -6.093   0.614   3.496
   51   2HB   ASP   7          2HB       ASP   7  -5.303   2.118   3.924
   52    H    SER   8           H        SER   8  -4.533  -1.728   4.717
   53    HA   SER   8           HA       SER   8  -4.771  -0.660   7.301
   54   1HB   SER   8          1HB       SER   8  -5.965  -2.706   6.451
   55   2HB   SER   8          2HB       SER   8  -4.440  -3.568   6.440
   56    HG   SER   8           HG       SER   8  -4.301  -3.021   8.799
   57    H    GLY   9           H        GLY   9  -2.062  -1.072   5.415
   58   1HA   GLY   9          1HA       GLY   9  -0.329  -1.120   7.761
   59   2HA   GLY   9          2HA       GLY   9  -0.098  -2.402   6.589
   60    H    TYR  10           H        TYR  10  -1.226   0.868   5.678
   61    HA   TYR  10           HA       TYR  10   1.427   1.698   4.903
   62   1HB   TYR  10          1HB       TYR  10   0.514   0.158   3.064
   63   2HB   TYR  10          2HB       TYR  10  -0.896   1.191   2.939
   64    HD1  TYR  10           1HD      TYR  10   2.536   0.686   1.921
   65    HD2  TYR  10           2HD      TYR  10  -0.611   3.577   2.128
   66    HE1  TYR  10           1HE      TYR  10   3.732   2.122   0.197
   67    HE2  TYR  10           2HE      TYR  10   0.596   5.003   0.403
   68    HH   TYR  10           HH       TYR  10   2.369   5.249  -0.802
   69    H    GLU  11           H        GLU  11   1.548   3.835   5.359
   70    HA   GLU  11           HA       GLU  11  -0.908   5.249   5.758
   71   1HB   GLU  11          1HB       GLU  11   1.883   5.503   6.598
   72   2HB   GLU  11          2HB       GLU  11   1.262   7.043   6.040
   73   1HG   GLU  11          1HG       GLU  11  -0.333   5.315   7.971
   74   2HG   GLU  11          2HG       GLU  11   0.909   6.408   8.551
   75    H    VAL  12           H        VAL  12  -1.476   7.269   4.674
   76    HA   VAL  12           HA       VAL  12  -0.863   7.060   1.877
   77    HB   VAL  12           HB       VAL  12  -3.130   7.471   2.950
   78   1HG1  VAL  12          1HG1      VAL  12  -3.750   9.667   3.622
   79   2HG1  VAL  12          2HG1      VAL  12  -2.240   9.289   4.485
   80   3HG1  VAL  12          3HG1      VAL  12  -2.207  10.355   3.060
   81   1HG2  VAL  12          1HG2      VAL  12  -3.911   8.795   1.092
   82   2HG2  VAL  12          2HG2      VAL  12  -2.282   9.461   0.821
   83   3HG2  VAL  12          3HG2      VAL  12  -2.600   7.736   0.520
   84    H    HIS  13           H        HIS  13   1.156   7.987   4.071
   85    HA   HIS  13           HA       HIS  13   1.659  10.699   3.475
   86   1HB   HIS  13          1HB       HIS  13   3.342   8.518   4.730
   87   2HB   HIS  13          2HB       HIS  13   3.889  10.174   4.562
   88    HD2  HIS  13           2HD      HIS  13   0.258   9.155   5.818
   89    HE1  HIS  13           1HE      HIS  13   2.265  11.263   8.923
   90    HE2  HIS  13           2HE      HIS  13   0.040  10.208   8.128
   91    H    HIS  14           H        HIS  14   2.774   7.550   2.159
   92    HA   HIS  14           HA       HIS  14   4.443   9.013   0.267
   93   1HB   HIS  14          1HB       HIS  14   5.509   7.211   1.543
   94   2HB   HIS  14          2HB       HIS  14   4.324   6.063   0.952
   95    HD2  HIS  14           2HD      HIS  14   5.768   4.514  -0.780
   96    HE1  HIS  14           1HE      HIS  14   7.658   7.643  -2.959
   97    HE2  HIS  14           2HE      HIS  14   7.328   5.088  -2.711
   98    H    GLN  15           H        GLN  15   4.222   8.682  -2.024
   99    HA   GLN  15           HA       GLN  15   1.585   8.586  -2.843
  100   1HB   GLN  15          1HB       GLN  15   4.186   8.302  -4.405
  101   2HB   GLN  15          2HB       GLN  15   2.619   8.456  -5.174
  102   1HG   GLN  15          1HG       GLN  15   2.260  10.630  -3.952
  103   2HG   GLN  15          2HG       GLN  15   3.859  10.481  -3.251
  104   1HE2  GLN  15          1HE2      GLN  15   2.630  12.455  -5.097
  105   2HE2  GLN  15          2HE2      GLN  15   3.683  12.566  -6.468
  106    H    LYS  16           H        LYS  16   0.224   6.866  -3.047
  107    HA   LYS  16           HA       LYS  16   1.338   4.214  -2.996
  108   1HB   LYS  16          1HB       LYS  16  -0.704   5.023  -1.697
  109   2HB   LYS  16          2HB       LYS  16  -1.575   5.001  -3.217
  110   1HG   LYS  16          1HG       LYS  16  -0.662   2.544  -3.452
  111   2HG   LYS  16          2HG       LYS  16  -0.323   2.663  -1.737
  112   1HD   LYS  16          1HD       LYS  16  -3.055   3.103  -3.033
  113   2HD   LYS  16          2HD       LYS  16  -2.566   1.662  -2.164
  114   1HE   LYS  16          1HE       LYS  16  -2.234   3.016  -0.090
  115   2HE   LYS  16          2HE       LYS  16  -2.697   4.467  -0.955
  116   1HZ   LYS  16          1HZ       LYS  16  -4.396   2.120  -0.475
  117   2HZ   LYS  16          2HZ       LYS  16  -4.565   3.601   0.192
  118   3HZ   LYS  16          3HZ       LYS  16  -4.835   3.388  -1.405
  119   1HN   NH2  17          1HN       NH2  17   1.693   4.365  -6.558
  120   2HN   NH2  17          2HN       NH2  17   2.510   4.731  -5.048
  Start of MODEL   12
    1   1H    ACE   0          1H        ACE   0 -11.557  -0.887   6.345
    2   2H    ACE   0          2H        ACE   0 -11.954  -1.404   8.001
    3   3H    ACE   0          3H        ACE   0 -12.025  -2.574   6.662
    4    H    ASP   1           H        ASP   1  -8.484  -2.866   6.253
    5    HA   ASP   1           HA       ASP   1 -10.807  -1.933   4.834
    6   1HB   ASP   1          1HB       ASP   1  -8.389  -3.723   4.173
    7   2HB   ASP   1          2HB       ASP   1  -9.507  -3.126   2.963
    8    H    ALA   2           H        ALA   2 -12.071  -3.436   3.394
    9    HA   ALA   2           HA       ALA   2 -12.714  -5.853   4.887
   10   1HB   ALA   2          1HB       ALA   2 -14.106  -4.440   2.575
   11   2HB   ALA   2          2HB       ALA   2 -14.737  -5.849   3.461
   12   3HB   ALA   2          3HB       ALA   2 -14.527  -4.293   4.298
   13    H    GLU   3           H        GLU   3 -11.351  -4.689   1.802
   14    HA   GLU   3           HA       GLU   3 -11.276  -7.416   0.839
   15   1HB   GLU   3          1HB       GLU   3 -10.116  -5.157  -0.757
   16   2HB   GLU   3          2HB       GLU   3 -11.046  -6.540  -1.298
   17   1HG   GLU   3          1HG       GLU   3 -12.677  -4.911  -1.532
   18   2HG   GLU   3          2HG       GLU   3 -12.993  -5.362   0.131
   19    H    PHE   4           H        PHE   4  -9.132  -8.113  -0.266
   20    HA   PHE   4           HA       PHE   4  -7.077  -7.873   1.684
   21   1HB   PHE   4          1HB       PHE   4  -7.679  -9.902   0.233
   22   2HB   PHE   4          2HB       PHE   4  -7.132  -9.014  -1.175
   23    HD1  PHE   4           1HD      PHE   4  -5.985 -10.436   2.050
   24    HD2  PHE   4           2HD      PHE   4  -4.860  -9.001  -1.782
   25    HE1  PHE   4           1HE      PHE   4  -3.654 -11.295   2.412
   26    HE2  PHE   4           2HE      PHE   4  -2.529  -9.860  -1.419
   27    HZ   PHE   4           HZ       PHE   4  -1.954 -10.997   0.673
   28    H    ARG   5           H        ARG   5  -6.259  -5.760   1.805
   29    HA   ARG   5           HA       ARG   5  -4.750  -5.012  -0.549
   30   1HB   ARG   5          1HB       ARG   5  -6.627  -3.197   1.037
   31   2HB   ARG   5          2HB       ARG   5  -5.378  -2.558  -0.014
   32   1HG   ARG   5          1HG       ARG   5  -6.409  -4.070  -1.872
   33   2HG   ARG   5          2HG       ARG   5  -7.779  -4.260  -0.795
   34   1HD   ARG   5          1HD       ARG   5  -6.787  -1.459  -1.335
   35   2HD   ARG   5          2HD       ARG   5  -7.680  -2.271  -2.605
   36    HE   ARG   5           HE       ARG   5  -9.631  -2.283  -1.234
   37   1HH1  ARG   5          2HH2      ARG   5  -6.950  -0.574   0.256
   38   2HH1  ARG   5          1HH2      ARG   5  -7.791  -0.277   1.741
   39   1HH2  ARG   5          2HH1      ARG   5 -10.849  -1.607   0.587
   40   2HH2  ARG   5          1HH1      ARG   5 -10.074  -0.732   1.866
   41    H    HIS   6           H        HIS   6  -2.974  -3.379   0.017
   42    HA   HIS   6           HA       HIS   6  -1.902  -4.181   2.586
   43   1HB   HIS   6          1HB       HIS   6  -0.525  -2.637   0.377
   44   2HB   HIS   6          2HB       HIS   6   0.225  -3.464   1.728
   45    HD2  HIS   6           2HD      HIS   6  -0.518  -4.132  -1.903
   46    HE1  HIS   6           1HE      HIS   6  -0.184  -7.983  -0.123
   47    HE2  HIS   6           2HE      HIS   6  -0.337  -6.638  -2.328
   48    H    ASP   7           H        ASP   7  -3.980  -1.850   1.625
   49    HA   ASP   7           HA       ASP   7  -2.747   0.488   2.499
   50   1HB   ASP   7          1HB       ASP   7  -5.674  -0.349   2.307
   51   2HB   ASP   7          2HB       ASP   7  -5.189   1.277   2.743
   52    H    SER   8           H        SER   8  -4.150  -2.294   4.109
   53    HA   SER   8           HA       SER   8  -4.891  -0.971   6.485
   54   1HB   SER   8          1HB       SER   8  -4.440  -3.877   5.725
   55   2HB   SER   8          2HB       SER   8  -4.808  -3.426   7.378
   56    HG   SER   8           HG       SER   8  -6.453  -2.560   5.169
   57    H    GLY   9           H        GLY   9  -1.910  -1.318   5.089
   58   1HA   GLY   9          1HA       GLY   9  -0.562  -1.100   7.676
   59   2HA   GLY   9          2HA       GLY   9  -0.046  -2.386   6.604
   60    H    TYR  10           H        TYR  10  -1.265   0.838   5.563
   61    HA   TYR  10           HA       TYR  10   1.434   1.713   4.961
   62   1HB   TYR  10          1HB       TYR  10   0.557   0.258   3.034
   63   2HB   TYR  10          2HB       TYR  10  -0.836   1.314   2.911
   64    HD1  TYR  10           1HD      TYR  10   2.699   0.892   2.114
   65    HD2  TYR  10           2HD      TYR  10  -0.577   3.643   2.070
   66    HE1  TYR  10           1HE      TYR  10   3.963   2.382   0.487
   67    HE2  TYR  10           2HE      TYR  10   0.698   5.124   0.444
   68    HH   TYR  10           HH       TYR  10   2.543   5.445  -0.627
   69    H    GLU  11           H        GLU  11   1.601   3.887   5.270
   70    HA   GLU  11           HA       GLU  11  -0.857   5.283   5.793
   71   1HB   GLU  11          1HB       GLU  11   1.942   5.514   6.604
   72   2HB   GLU  11          2HB       GLU  11   1.326   7.066   6.072
   73   1HG   GLU  11          1HG       GLU  11  -0.243   5.317   8.008
   74   2HG   GLU  11          2HG       GLU  11   0.993   6.423   8.574
   75    H    VAL  12           H        VAL  12  -1.441   7.319   4.749
   76    HA   VAL  12           HA       VAL  12  -0.901   7.121   1.938
   77    HB   VAL  12           HB       VAL  12  -3.135   7.538   3.073
   78   1HG1  VAL  12          1HG1      VAL  12  -2.145  10.403   3.199
   79   2HG1  VAL  12          2HG1      VAL  12  -3.727   9.772   3.719
   80   3HG1  VAL  12          3HG1      VAL  12  -2.253   9.323   4.610
   81   1HG2  VAL  12          1HG2      VAL  12  -3.956   8.897   1.246
   82   2HG2  VAL  12          2HG2      VAL  12  -2.320   9.517   0.920
   83   3HG2  VAL  12          3HG2      VAL  12  -2.694   7.801   0.635
   84    H    HIS  13           H        HIS  13   1.171   8.049   4.095
   85    HA   HIS  13           HA       HIS  13   1.668  10.756   3.503
   86   1HB   HIS  13          1HB       HIS  13   3.411   8.565   4.657
   87   2HB   HIS  13          2HB       HIS  13   3.917  10.237   4.522
   88    HD2  HIS  13           2HD      HIS  13   0.311   9.216   5.809
   89    HE1  HIS  13           1HE      HIS  13   2.432  11.081   8.993
   90    HE2  HIS  13           2HE      HIS  13   0.162  10.143   8.178
   91    H    HIS  14           H        HIS  14   2.905   7.620   2.207
   92    HA   HIS  14           HA       HIS  14   4.357   9.140   0.186
   93   1HB   HIS  14          1HB       HIS  14   5.623   7.475   1.469
   94   2HB   HIS  14          2HB       HIS  14   4.511   6.216   0.971
   95    HD2  HIS  14           2HD      HIS  14   5.555   4.790  -1.094
   96    HE1  HIS  14           1HE      HIS  14   7.851   7.878  -2.910
   97    HE2  HIS  14           2HE      HIS  14   7.192   5.376  -2.956
   98    H    GLN  15           H        GLN  15   4.111   8.605  -2.092
   99    HA   GLN  15           HA       GLN  15   1.411   8.193  -2.738
  100   1HB   GLN  15          1HB       GLN  15   3.052   9.641  -4.011
  101   2HB   GLN  15          2HB       GLN  15   3.827   8.183  -4.598
  102   1HG   GLN  15          1HG       GLN  15   1.092   7.748  -5.126
  103   2HG   GLN  15          2HG       GLN  15   1.321   9.448  -5.485
  104   1HE2  GLN  15          1HE2      GLN  15   1.694   6.280  -6.549
  105   2HE2  GLN  15          2HE2      GLN  15   2.657   6.546  -7.965
  106    H    LYS  16           H        LYS  16   0.379   6.246  -2.757
  107    HA   LYS  16           HA       LYS  16   1.781   3.812  -2.717
  108   1HB   LYS  16          1HB       LYS  16  -0.491   4.285  -1.737
  109   2HB   LYS  16          2HB       LYS  16  -1.144   4.268  -3.363
  110   1HG   LYS  16          1HG       LYS  16  -0.393   1.947  -3.699
  111   2HG   LYS  16          2HG       LYS  16   0.437   1.951  -2.155
  112   1HD   LYS  16          1HD       LYS  16  -1.667   0.822  -1.803
  113   2HD   LYS  16          2HD       LYS  16  -1.804   2.387  -1.026
  114   1HE   LYS  16          1HE       LYS  16  -3.040   3.292  -2.966
  115   2HE   LYS  16          2HE       LYS  16  -2.811   1.796  -3.851
  116   1HZ   LYS  16          1HZ       LYS  16  -4.075   0.665  -2.148
  117   2HZ   LYS  16          2HZ       LYS  16  -4.289   2.059  -1.324
  118   3HZ   LYS  16          3HZ       LYS  16  -4.955   1.874  -2.804
  119   1HN   NH2  17          1HN       NH2  17   1.951   2.573  -5.985
  120   2HN   NH2  17          2HN       NH2  17   2.062   2.250  -4.263
  Start of MODEL   13
    1   1H    ACE   0          1H        ACE   0 -15.034  -1.169  -1.621
    2   2H    ACE   0          2H        ACE   0 -16.236  -2.168  -0.768
    3   3H    ACE   0          3H        ACE   0 -16.467  -1.771  -2.488
    4    H    ASP   1           H        ASP   1 -13.657  -2.967  -0.550
    5    HA   ASP   1           HA       ASP   1 -13.765  -5.481  -1.958
    6   1HB   ASP   1          1HB       ASP   1 -12.552  -3.664  -3.394
    7   2HB   ASP   1          2HB       ASP   1 -11.361  -3.566  -2.112
    8    H    ALA   2           H        ALA   2 -11.747  -6.860  -1.261
    9    HA   ALA   2           HA       ALA   2 -11.701  -6.727   1.599
   10   1HB   ALA   2          1HB       ALA   2 -11.907  -8.865   0.431
   11   2HB   ALA   2          2HB       ALA   2 -10.369  -8.580  -0.418
   12   3HB   ALA   2          3HB       ALA   2 -10.380  -8.828   1.345
   13    H    GLU   3           H        GLU   3  -9.782  -6.539   2.925
   14    HA   GLU   3           HA       GLU   3  -7.933  -4.687   1.746
   15   1HB   GLU   3          1HB       GLU   3  -8.314  -5.691   4.599
   16   2HB   GLU   3          2HB       GLU   3  -7.079  -4.534   4.144
   17   1HG   GLU   3          1HG       GLU   3  -8.876  -3.018   3.228
   18   2HG   GLU   3          2HG       GLU   3 -10.089  -4.163   3.767
   19    H    PHE   4           H        PHE   4  -7.690  -7.226   0.569
   20    HA   PHE   4           HA       PHE   4  -5.600  -8.658   1.931
   21   1HB   PHE   4          1HB       PHE   4  -7.555  -9.546   0.428
   22   2HB   PHE   4          2HB       PHE   4  -6.672  -8.895  -0.939
   23    HD1  PHE   4           1HD      PHE   4  -5.781 -10.947   2.062
   24    HD2  PHE   4           2HD      PHE   4  -5.578 -10.505  -2.153
   25    HE1  PHE   4           1HE      PHE   4  -4.460 -13.076   1.902
   26    HE2  PHE   4           2HE      PHE   4  -4.258 -12.634  -2.313
   27    HZ   PHE   4           HZ       PHE   4  -3.714 -13.894  -0.284
   28    H    ARG   5           H        ARG   5  -4.636  -6.111   1.637
   29    HA   ARG   5           HA       ARG   5  -2.626  -6.535  -0.389
   30   1HB   ARG   5          1HB       ARG   5  -4.313  -3.998  -0.123
   31   2HB   ARG   5          2HB       ARG   5  -2.820  -4.060  -1.039
   32   1HG   ARG   5          1HG       ARG   5  -3.804  -5.939  -2.426
   33   2HG   ARG   5          2HG       ARG   5  -5.315  -5.744  -1.561
   34   1HD   ARG   5          1HD       ARG   5  -5.366  -3.314  -2.315
   35   2HD   ARG   5          2HD       ARG   5  -3.939  -3.627  -3.284
   36    HE   ARG   5           HE       ARG   5  -5.244  -4.874  -4.806
   37   1HH1  ARG   5          2HH2      ARG   5  -7.092  -4.286  -1.872
   38   2HH1  ARG   5          1HH2      ARG   5  -8.608  -4.725  -2.585
   39   1HH2  ARG   5          2HH1      ARG   5  -7.257  -5.377  -5.772
   40   2HH2  ARG   5          1HH1      ARG   5  -8.698  -5.378  -4.810
   41    H    HIS   6           H        HIS   6  -0.766  -4.839  -0.076
   42    HA   HIS   6           HA       HIS   6  -0.084  -4.845   2.667
   43   1HB   HIS   6          1HB       HIS   6   1.249  -3.545   0.276
   44   2HB   HIS   6          2HB       HIS   6   1.956  -3.658   1.876
   45    HD2  HIS   6           2HD      HIS   6   2.481  -5.430  -1.252
   46    HE1  HIS   6           1HE      HIS   6   2.598  -8.583   1.604
   47    HE2  HIS   6           2HE      HIS   6   3.088  -7.869  -0.834
   48    H    ASP   7           H        ASP   7  -2.061  -2.817   0.764
   49    HA   ASP   7           HA       ASP   7  -1.373  -0.334   1.790
   50   1HB   ASP   7          1HB       ASP   7  -4.009  -1.463   0.752
   51   2HB   ASP   7          2HB       ASP   7  -3.812   0.227   1.171
   52    H    SER   8           H        SER   8  -2.931  -3.138   3.159
   53    HA   SER   8           HA       SER   8  -4.660  -1.923   4.948
   54   1HB   SER   8          1HB       SER   8  -4.530  -4.085   6.186
   55   2HB   SER   8          2HB       SER   8  -4.763  -4.317   4.465
   56    HG   SER   8           HG       SER   8  -2.785  -5.192   4.257
   57    H    GLY   9           H        GLY   9  -1.172  -2.126   4.820
   58   1HA   GLY   9          1HA       GLY   9  -1.038  -0.914   7.512
   59   2HA   GLY   9          2HA       GLY   9   0.089  -2.158   7.006
   60    H    TYR  10           H        TYR  10  -1.327   0.781   5.385
   61    HA   TYR  10           HA       TYR  10   1.390   1.789   5.022
   62   1HB   TYR  10          1HB       TYR  10   0.661   0.352   3.037
   63   2HB   TYR  10          2HB       TYR  10  -0.780   1.336   2.878
   64    HD1  TYR  10           1HD      TYR  10   2.812   1.132   2.237
   65    HD2  TYR  10           2HD      TYR  10  -0.629   3.667   2.047
   66    HE1  TYR  10           1HE      TYR  10   4.053   2.712   0.679
   67    HE2  TYR  10           2HE      TYR  10   0.623   5.238   0.489
   68    HH   TYR  10           HH       TYR  10   2.502   5.695  -0.472
   69    H    GLU  11           H        GLU  11   1.489   3.956   5.394
   70    HA   GLU  11           HA       GLU  11  -1.015   5.306   5.786
   71   1HB   GLU  11          1HB       GLU  11   1.738   5.590   6.727
   72   2HB   GLU  11          2HB       GLU  11   1.118   7.131   6.166
   73   1HG   GLU  11          1HG       GLU  11  -0.530   5.361   8.011
   74   2HG   GLU  11          2HG       GLU  11   0.683   6.451   8.655
   75    H    VAL  12           H        VAL  12  -1.497   7.424   4.773
   76    HA   VAL  12           HA       VAL  12  -0.880   7.226   1.969
   77    HB   VAL  12           HB       VAL  12  -3.155   7.633   3.006
   78   1HG1  VAL  12          1HG1      VAL  12  -3.769   9.736   3.834
   79   2HG1  VAL  12          2HG1      VAL  12  -2.177   9.445   4.574
   80   3HG1  VAL  12          3HG1      VAL  12  -2.321  10.530   3.170
   81   1HG2  VAL  12          1HG2      VAL  12  -3.898   9.016   1.178
   82   2HG2  VAL  12          2HG2      VAL  12  -2.265   9.689   0.959
   83   3HG2  VAL  12          3HG2      VAL  12  -2.577   7.975   0.594
   84    H    HIS  13           H        HIS  13   1.252   7.980   3.988
   85    HA   HIS  13           HA       HIS  13   1.767  10.734   3.532
   86   1HB   HIS  13          1HB       HIS  13   3.613   8.530   4.495
   87   2HB   HIS  13          2HB       HIS  13   3.932  10.251   4.588
   88    HD2  HIS  13           2HD      HIS  13   0.370  10.137   5.575
   89    HE1  HIS  13           1HE      HIS  13   2.438   9.264   9.190
   90    HE2  HIS  13           2HE      HIS  13   0.204  10.002   8.114
   91    H    HIS  14           H        HIS  14   3.001   7.615   2.169
   92    HA   HIS  14           HA       HIS  14   4.386   9.179   0.134
   93   1HB   HIS  14          1HB       HIS  14   5.742   7.563   1.343
   94   2HB   HIS  14          2HB       HIS  14   4.623   6.272   0.954
   95    HD2  HIS  14           2HD      HIS  14   5.975   4.739  -0.857
   96    HE1  HIS  14           1HE      HIS  14   7.416   7.867  -3.356
   97    HE2  HIS  14           2HE      HIS  14   7.297   5.313  -2.958
   98    H    GLN  15           H        GLN  15   4.232   8.399  -2.161
   99    HA   GLN  15           HA       GLN  15   1.570   8.304  -2.898
  100   1HB   GLN  15          1HB       GLN  15   4.120   7.691  -4.448
  101   2HB   GLN  15          2HB       GLN  15   2.543   7.765  -5.207
  102   1HG   GLN  15          1HG       GLN  15   2.250  10.107  -4.457
  103   2HG   GLN  15          2HG       GLN  15   3.768  10.045  -3.584
  104   1HE2  GLN  15          1HE2      GLN  15   2.552  11.463  -6.065
  105   2HE2  GLN  15          2HE2      GLN  15   3.819  11.411  -7.245
  106    H    LYS  16           H        LYS  16   4.093   5.734  -3.462
  107    HA   LYS  16           HA       LYS  16   2.345   3.708  -2.485
  108   1HB   LYS  16          1HB       LYS  16   1.385   4.195  -4.760
  109   2HB   LYS  16          2HB       LYS  16   2.907   3.687  -5.463
  110   1HG   LYS  16          1HG       LYS  16   1.705   1.680  -5.521
  111   2HG   LYS  16          2HG       LYS  16   2.563   1.504  -4.004
  112   1HD   LYS  16          1HD       LYS  16   0.556   2.421  -2.788
  113   2HD   LYS  16          2HD       LYS  16  -0.300   2.527  -4.313
  114   1HE   LYS  16          1HE       LYS  16   0.182  -0.005  -4.596
  115   2HE   LYS  16          2HE       LYS  16   0.688   0.003  -2.919
  116   1HZ   LYS  16          1HZ       LYS  16  -1.500   0.952  -2.386
  117   2HZ   LYS  16          2HZ       LYS  16  -1.958   0.760  -3.942
  118   3HZ   LYS  16          3HZ       LYS  16  -1.594  -0.545  -3.030
  119   1HN   NH2  17          1HN       NH2  17   6.192   3.235  -3.978
  120   2HN   NH2  17          2HN       NH2  17   5.045   4.316  -4.753
  Start of MODEL   14
    1   1H    ACE   0          1H        ACE   0 -14.049  -6.796   2.100
    2   2H    ACE   0          2H        ACE   0 -15.521  -7.767   1.858
    3   3H    ACE   0          3H        ACE   0 -15.018  -6.589   0.622
    4    H    ASP   1           H        ASP   1 -12.450  -6.976   0.108
    5    HA   ASP   1           HA       ASP   1 -12.469  -9.491  -1.221
    6   1HB   ASP   1          1HB       ASP   1 -10.182  -7.517  -0.646
    7   2HB   ASP   1          2HB       ASP   1 -10.272  -8.618  -2.006
    8    H    ALA   2           H        ALA   2 -11.201 -11.342  -0.855
    9    HA   ALA   2           HA       ALA   2 -10.258 -11.568   1.893
   10   1HB   ALA   2          1HB       ALA   2 -10.749 -13.641  -0.284
   11   2HB   ALA   2          2HB       ALA   2 -10.292 -13.995   1.399
   12   3HB   ALA   2          3HB       ALA   2 -11.861 -13.233   1.045
   13    H    GLU   3           H        GLU   3  -9.060 -10.665  -1.120
   14    HA   GLU   3           HA       GLU   3  -6.503 -11.948  -0.638
   15   1HB   GLU   3          1HB       GLU   3  -7.955 -10.999  -3.019
   16   2HB   GLU   3          2HB       GLU   3  -6.289 -10.458  -3.002
   17   1HG   GLU   3          1HG       GLU   3  -6.971 -13.355  -2.392
   18   2HG   GLU   3          2HG       GLU   3  -6.851 -12.802  -4.051
   19    H    PHE   4           H        PHE   4  -4.542 -10.386  -1.314
   20    HA   PHE   4           HA       PHE   4  -4.669  -8.208   0.518
   21   1HB   PHE   4          1HB       PHE   4  -2.707  -9.832  -0.161
   22   2HB   PHE   4          2HB       PHE   4  -2.563  -8.867  -1.616
   23    HD1  PHE   4           1HD      PHE   4  -2.776  -8.311   2.077
   24    HD2  PHE   4           2HD      PHE   4  -0.963  -7.217  -1.601
   25    HE1  PHE   4           1HE      PHE   4  -1.283  -6.700   3.292
   26    HE2  PHE   4           2HE      PHE   4   0.530  -5.606  -0.386
   27    HZ   PHE   4           HZ       PHE   4   0.353  -5.367   2.046
   28    H    ARG   5           H        ARG   5  -6.667  -7.512  -1.110
   29    HA   ARG   5           HA       ARG   5  -5.796  -6.156  -3.412
   30   1HB   ARG   5          1HB       ARG   5  -8.177  -7.120  -2.749
   31   2HB   ARG   5          2HB       ARG   5  -8.412  -5.562  -1.982
   32   1HG   ARG   5          1HG       ARG   5  -7.988  -4.394  -4.113
   33   2HG   ARG   5          2HG       ARG   5  -7.584  -5.905  -4.902
   34   1HD   ARG   5          1HD       ARG   5  -9.917  -6.744  -4.449
   35   2HD   ARG   5          2HD       ARG   5 -10.313  -5.202  -3.716
   36    HE   ARG   5           HE       ARG   5  -9.257  -4.619  -6.277
   37   1HH1  ARG   5          2HH2      ARG   5 -12.014  -6.357  -4.949
   38   2HH1  ARG   5          1HH2      ARG   5 -13.044  -6.012  -6.298
   39   1HH2  ARG   5          2HH1      ARG   5 -10.616  -4.163  -8.057
   40   2HH2  ARG   5          1HH1      ARG   5 -12.237  -4.773  -8.087
   41    H    HIS   6           H        HIS   6  -5.893  -5.422  -0.009
   42    HA   HIS   6           HA       HIS   6  -5.292  -2.633  -0.640
   43   1HB   HIS   6          1HB       HIS   6  -6.881  -3.400   1.805
   44   2HB   HIS   6          2HB       HIS   6  -6.641  -1.809   1.110
   45    HD2  HIS   6           2HD      HIS   6  -8.977  -4.904   0.695
   46    HE1  HIS   6           1HE      HIS   6 -10.263  -1.940  -2.075
   47    HE2  HIS   6           2HE      HIS   6 -10.756  -4.244  -1.005
   48    H    ASP   7           H        ASP   7  -3.645  -1.693   0.630
   49    HA   ASP   7           HA       ASP   7  -1.812  -3.519   1.656
   50   1HB   ASP   7          1HB       ASP   7  -1.933  -0.523   2.220
   51   2HB   ASP   7          2HB       ASP   7  -0.507  -1.538   2.277
   52    H    SER   8           H        SER   8  -2.121  -4.597   3.615
   53    HA   SER   8           HA       SER   8  -3.785  -3.405   5.604
   54   1HB   SER   8          1HB       SER   8  -3.899  -5.830   5.150
   55   2HB   SER   8          2HB       SER   8  -2.207  -6.016   5.568
   56    HG   SER   8           HG       SER   8  -2.743  -5.273   7.750
   57    H    GLY   9           H        GLY   9  -1.821  -1.597   5.351
   58   1HA   GLY   9          1HA       GLY   9  -0.731  -1.026   7.689
   59   2HA   GLY   9          2HA       GLY   9   0.400  -2.243   7.132
   60    H    TYR  10           H        TYR  10  -1.197   0.856   6.159
   61    HA   TYR  10           HA       TYR  10   1.287   1.747   4.991
   62   1HB   TYR  10          1HB       TYR  10  -0.199   0.299   3.323
   63   2HB   TYR  10          2HB       TYR  10  -1.317   1.647   3.367
   64    HD1  TYR  10           1HD      TYR  10   1.992   0.511   2.228
   65    HD2  TYR  10           2HD      TYR  10  -0.779   3.770   2.284
   66    HE1  TYR  10           1HE      TYR  10   3.311   1.674   0.391
   67    HE2  TYR  10           2HE      TYR  10   0.548   4.921   0.447
   68    HH   TYR  10           HH       TYR  10   2.406   4.915  -0.701
   69    H    GLU  11           H        GLU  11   1.194   4.061   4.374
   70    HA   GLU  11           HA       GLU  11  -1.114   5.380   5.572
   71   1HB   GLU  11          1HB       GLU  11   1.698   5.550   6.351
   72   2HB   GLU  11          2HB       GLU  11   1.095   7.127   5.881
   73   1HG   GLU  11          1HG       GLU  11  -0.520   5.355   7.748
   74   2HG   GLU  11          2HG       GLU  11   0.789   6.341   8.371
   75    H    VAL  12           H        VAL  12  -1.477   7.636   4.721
   76    HA   VAL  12           HA       VAL  12  -1.243   7.496   1.874
   77    HB   VAL  12           HB       VAL  12  -3.240   8.239   3.263
   78   1HG1  VAL  12          1HG1      VAL  12  -1.685  10.846   3.373
   79   2HG1  VAL  12          2HG1      VAL  12  -3.350  10.572   3.941
   80   3HG1  VAL  12          3HG1      VAL  12  -1.987   9.770   4.759
   81   1HG2  VAL  12          1HG2      VAL  12  -4.008   9.771   1.562
   82   2HG2  VAL  12          2HG2      VAL  12  -2.336  10.145   1.079
   83   3HG2  VAL  12          3HG2      VAL  12  -3.004   8.520   0.791
   84    H    HIS  13           H        HIS  13   1.090   8.101   3.988
   85    HA   HIS  13           HA       HIS  13   1.983  10.669   3.245
   86   1HB   HIS  13          1HB       HIS  13   3.613   8.366   4.344
   87   2HB   HIS  13          2HB       HIS  13   4.023  10.069   4.397
   88    HD2  HIS  13           2HD      HIS  13   0.506  10.332   5.355
   89    HE1  HIS  13           1HE      HIS  13   2.383   9.169   8.992
   90    HE2  HIS  13           2HE      HIS  13   0.279  10.193   7.889
   91    H    HIS  14           H        HIS  14   3.276   7.370   2.406
   92    HA   HIS  14           HA       HIS  14   4.750   8.482   0.234
   93   1HB   HIS  14          1HB       HIS  14   5.561   6.587   1.592
   94   2HB   HIS  14          2HB       HIS  14   4.233   5.599   1.016
   95    HD2  HIS  14           2HD      HIS  14   6.074   7.786  -1.653
   96    HE1  HIS  14           1HE      HIS  14   7.310   3.750  -2.195
   97    HE2  HIS  14           2HE      HIS  14   7.309   6.149  -3.166
   98    H    GLN  15           H        GLN  15   3.904   9.017  -1.710
   99    HA   GLN  15           HA       GLN  15   1.270   8.325  -2.340
  100   1HB   GLN  15          1HB       GLN  15   1.807   9.418  -4.549
  101   2HB   GLN  15          2HB       GLN  15   2.197  10.406  -3.155
  102   1HG   GLN  15          1HG       GLN  15   4.363   8.593  -4.192
  103   2HG   GLN  15          2HG       GLN  15   3.952   9.983  -5.177
  104   1HE2  GLN  15          1HE2      GLN  15   4.210  12.072  -4.378
  105   2HE2  GLN  15          2HE2      GLN  15   5.235  12.442  -3.031
  106    H    LYS  16           H        LYS  16   0.497   7.048  -4.203
  107    HA   LYS  16           HA       LYS  16   2.401   5.233  -5.393
  108   1HB   LYS  16          1HB       LYS  16   0.928   3.252  -4.703
  109   2HB   LYS  16          2HB       LYS  16   2.042   3.897  -3.514
  110   1HG   LYS  16          1HG       LYS  16   0.329   4.928  -2.258
  111   2HG   LYS  16          2HG       LYS  16  -0.767   5.013  -3.623
  112   1HD   LYS  16          1HD       LYS  16  -1.419   3.267  -1.923
  113   2HD   LYS  16          2HD       LYS  16  -1.201   2.620  -3.536
  114   1HE   LYS  16          1HE       LYS  16   0.655   1.387  -2.943
  115   2HE   LYS  16          2HE       LYS  16   1.276   2.633  -1.879
  116   1HZ   LYS  16          1HZ       LYS  16   0.444   0.578  -0.787
  117   2HZ   LYS  16          2HZ       LYS  16  -0.185   1.965  -0.198
  118   3HZ   LYS  16          3HZ       LYS  16  -1.075   1.022  -1.192
  119   1HN   NH2  17          1HN       NH2  17   1.608   4.258  -7.262
  120   2HN   NH2  17          2HN       NH2  17   0.141   4.812  -8.053
  Start of MODEL   15
    1   1H    ACE   0          1H        ACE   0 -13.087  -8.369  -0.503
    2   2H    ACE   0          2H        ACE   0 -14.035  -9.812  -0.073
    3   3H    ACE   0          3H        ACE   0 -14.045  -9.208  -1.747
    4    H    ASP   1           H        ASP   1 -11.538 -10.003   0.745
    5    HA   ASP   1           HA       ASP   1 -10.486 -12.041  -1.001
    6   1HB   ASP   1          1HB       ASP   1  -9.630  -9.528  -1.509
    7   2HB   ASP   1          2HB       ASP   1  -8.684  -9.763  -0.053
    8    H    ALA   2           H        ALA   2  -8.257 -12.838   0.085
    9    HA   ALA   2           HA       ALA   2  -8.995 -13.547   2.749
   10   1HB   ALA   2          1HB       ALA   2  -6.951 -14.908   2.645
   11   2HB   ALA   2          2HB       ALA   2  -7.902 -15.102   1.152
   12   3HB   ALA   2          3HB       ALA   2  -6.452 -14.070   1.156
   13    H    GLU   3           H        GLU   3  -7.513 -13.258   4.642
   14    HA   GLU   3           HA       GLU   3  -6.923 -10.533   4.893
   15   1HB   GLU   3          1HB       GLU   3  -6.434 -12.958   6.658
   16   2HB   GLU   3          2HB       GLU   3  -5.906 -11.358   7.140
   17   1HG   GLU   3          1HG       GLU   3  -8.774 -11.844   6.255
   18   2HG   GLU   3          2HG       GLU   3  -8.277 -12.177   7.902
   19    H    PHE   4           H        PHE   4  -5.259 -12.943   3.273
   20    HA   PHE   4           HA       PHE   4  -2.611 -12.296   4.134
   21   1HB   PHE   4          1HB       PHE   4  -3.988 -13.886   1.916
   22   2HB   PHE   4          2HB       PHE   4  -2.256 -13.633   1.829
   23    HD1  PHE   4           1HD      PHE   4  -4.928 -15.052   3.974
   24    HD2  PHE   4           2HD      PHE   4  -0.783 -14.980   3.069
   25    HE1  PHE   4           1HE      PHE   4  -4.564 -17.022   5.486
   26    HE2  PHE   4           2HE      PHE   4  -0.419 -16.951   4.581
   27    HZ   PHE   4           HZ       PHE   4  -2.314 -17.948   5.771
   28    H    ARG   5           H        ARG   5  -4.902 -10.597   2.348
   29    HA   ARG   5           HA       ARG   5  -2.763  -9.117   1.081
   30   1HB   ARG   5          1HB       ARG   5  -5.238 -10.252  -0.269
   31   2HB   ARG   5          2HB       ARG   5  -4.512  -8.782  -0.887
   32   1HG   ARG   5          1HG       ARG   5  -2.286 -10.017  -1.015
   33   2HG   ARG   5          2HG       ARG   5  -3.131 -11.487  -0.569
   34   1HD   ARG   5          1HD       ARG   5  -3.846  -9.778  -3.001
   35   2HD   ARG   5          2HD       ARG   5  -2.823 -11.199  -3.070
   36    HE   ARG   5           HE       ARG   5  -5.744 -11.159  -2.561
   37   1HH1  ARG   5          2HH1      ARG   5  -2.782 -13.032  -2.872
   38   2HH1  ARG   5          1HH1      ARG   5  -3.601 -14.557  -2.937
   39   1HH2  ARG   5          2HH2      ARG   5  -6.819 -13.183  -2.546
   40   2HH2  ARG   5          1HH2      ARG   5  -5.923 -14.628  -2.876
   41    H    HIS   6           H        HIS   6  -2.920  -7.015   1.797
   42    HA   HIS   6           HA       HIS   6  -5.443  -5.700   1.788
   43   1HB   HIS   6          1HB       HIS   6  -5.494  -5.118   4.166
   44   2HB   HIS   6          2HB       HIS   6  -5.695  -6.839   3.906
   45    HD2  HIS   6           2HD      HIS   6  -3.392  -8.436   4.651
   46    HE1  HIS   6           1HE      HIS   6  -1.641  -5.351   7.001
   47    HE2  HIS   6           2HE      HIS   6  -1.653  -7.874   6.426
   48    H    ASP   7           H        ASP   7  -4.987  -3.371   2.989
   49    HA   ASP   7           HA       ASP   7  -2.268  -2.622   2.294
   50   1HB   ASP   7          1HB       ASP   7  -4.122  -2.071   0.506
   51   2HB   ASP   7          2HB       ASP   7  -4.640  -0.840   1.640
   52    H    SER   8           H        SER   8  -4.052  -3.125   4.798
   53    HA   SER   8           HA       SER   8  -4.636  -0.618   5.891
   54   1HB   SER   8          1HB       SER   8  -5.137  -1.821   7.913
   55   2HB   SER   8          2HB       SER   8  -5.631  -2.848   6.582
   56    HG   SER   8           HG       SER   8  -3.798  -4.153   6.866
   57    H    GLY   9           H        GLY   9  -1.721  -2.594   5.645
   58   1HA   GLY   9          1HA       GLY   9  -0.317  -1.133   7.733
   59   2HA   GLY   9          2HA       GLY   9   0.295  -2.441   6.740
   60    H    TYR  10           H        TYR  10  -1.175   0.818   6.037
   61    HA   TYR  10           HA       TYR  10   1.310   1.661   4.820
   62   1HB   TYR  10          1HB       TYR  10  -0.166   0.306   3.139
   63   2HB   TYR  10          2HB       TYR  10  -1.380   1.555   3.326
   64    HD1  TYR  10           1HD      TYR  10   1.908   0.734   1.906
   65    HD2  TYR  10           2HD      TYR  10  -1.057   3.784   2.361
   66    HE1  TYR  10           1HE      TYR  10   3.014   2.094   0.064
   67    HE2  TYR  10           2HE      TYR  10   0.058   5.134   0.517
   68    HH   TYR  10           HH       TYR  10   1.773   5.304  -0.799
   69    H    GLU  11           H        GLU  11   1.275   3.986   4.248
   70    HA   GLU  11           HA       GLU  11  -0.917   5.359   5.593
   71   1HB   GLU  11          1HB       GLU  11   1.955   5.416   6.202
   72   2HB   GLU  11          2HB       GLU  11   1.338   7.023   5.873
   73   1HG   GLU  11          1HG       GLU  11  -0.141   5.135   7.745
   74   2HG   GLU  11          2HG       GLU  11   1.193   6.115   8.323
   75    H    VAL  12           H        VAL  12  -1.435   7.500   4.734
   76    HA   VAL  12           HA       VAL  12  -1.164   7.499   1.901
   77    HB   VAL  12           HB       VAL  12  -3.158   8.175   3.353
   78   1HG1  VAL  12          1HG1      VAL  12  -1.641  10.805   3.449
   79   2HG1  VAL  12          2HG1      VAL  12  -3.293  10.506   4.041
   80   3HG1  VAL  12          3HG1      VAL  12  -1.907   9.719   4.834
   81   1HG2  VAL  12          1HG2      VAL  12  -3.982   9.709   1.677
   82   2HG2  VAL  12          2HG2      VAL  12  -2.324  10.100   1.159
   83   3HG2  VAL  12          3HG2      VAL  12  -2.983   8.470   0.881
   84    H    HIS  13           H        HIS  13   1.064   8.219   4.200
   85    HA   HIS  13           HA       HIS  13   1.897  10.794   3.459
   86   1HB   HIS  13          1HB       HIS  13   3.527   8.559   4.694
   87   2HB   HIS  13          2HB       HIS  13   3.921  10.266   4.709
   88    HD2  HIS  13           2HD      HIS  13   0.811  11.266   5.653
   89    HE1  HIS  13           1HE      HIS  13   1.723   8.965   9.115
   90    HE2  HIS  13           2HE      HIS  13   0.246  10.831   8.099
   91    H    HIS  14           H        HIS  14   2.606   7.493   2.260
   92    HA   HIS  14           HA       HIS  14   4.441   8.663   0.320
   93   1HB   HIS  14          1HB       HIS  14   5.073   6.663   1.766
   94   2HB   HIS  14          2HB       HIS  14   3.919   5.729   0.835
   95    HD2  HIS  14           2HD      HIS  14   4.775   4.947  -1.708
   96    HE1  HIS  14           1HE      HIS  14   8.595   6.814  -1.536
   97    HE2  HIS  14           2HE      HIS  14   7.063   5.162  -2.809
   98    H    GLN  15           H        GLN  15   4.108   8.444  -1.939
   99    HA   GLN  15           HA       GLN  15   1.333   7.888  -2.578
  100   1HB   GLN  15          1HB       GLN  15   3.515   9.410  -4.061
  101   2HB   GLN  15          2HB       GLN  15   1.949   9.065  -4.769
  102   1HG   GLN  15          1HG       GLN  15   1.732  11.251  -3.823
  103   2HG   GLN  15          2HG       GLN  15   0.895  10.190  -2.708
  104   1HE2  GLN  15          1HE2      GLN  15   1.245  10.675  -0.692
  105   2HE2  GLN  15          2HE2      GLN  15   2.730  11.207   0.025
  106    H    LYS  16           H        LYS  16   0.757   6.485  -4.358
  107    HA   LYS  16           HA       LYS  16   2.912   4.986  -5.584
  108   1HB   LYS  16          1HB       LYS  16   1.897   2.810  -4.956
  109   2HB   LYS  16          2HB       LYS  16   2.581   3.680  -3.598
  110   1HG   LYS  16          1HG       LYS  16   0.345   4.478  -2.922
  111   2HG   LYS  16          2HG       LYS  16  -0.379   3.761  -4.347
  112   1HD   LYS  16          1HD       LYS  16   0.155   1.505  -3.579
  113   2HD   LYS  16          2HD       LYS  16   1.141   2.123  -2.269
  114   1HE   LYS  16          1HE       LYS  16  -1.078   3.357  -1.516
  115   2HE   LYS  16          2HE       LYS  16  -1.879   2.191  -2.549
  116   1HZ   LYS  16          1HZ       LYS  16  -0.101   1.569  -0.295
  117   2HZ   LYS  16          2HZ       LYS  16  -1.716   1.337  -0.355
  118   3HZ   LYS  16          3HZ       LYS  16  -0.728   0.447  -1.303
  119   1HN   NH2  17          1HN       NH2  17  -0.012   6.294  -7.615
  120   2HN   NH2  17          2HN       NH2  17   1.043   7.008  -6.406
  Start of MODEL   16
    1   1H    ACE   0          1H        ACE   0  11.605 -12.375  -1.693
    2   2H    ACE   0          2H        ACE   0  10.617 -13.341  -0.571
    3   3H    ACE   0          3H        ACE   0  12.383 -13.269  -0.365
    4    H    ASP   1           H        ASP   1   9.742 -10.845  -0.872
    5    HA   ASP   1           HA       ASP   1  11.041  -9.093   1.009
    6   1HB   ASP   1          1HB       ASP   1   8.254  -8.924  -0.261
    7   2HB   ASP   1          2HB       ASP   1   9.272  -7.580   0.217
    8    H    ALA   2           H        ALA   2   9.414  -7.905   2.612
    9    HA   ALA   2           HA       ALA   2   8.537  -9.893   4.440
   10   1HB   ALA   2          1HB       ALA   2   7.860  -7.927   5.783
   11   2HB   ALA   2          2HB       ALA   2   9.508  -7.739   5.138
   12   3HB   ALA   2          3HB       ALA   2   8.151  -6.872   4.380
   13    H    GLU   3           H        GLU   3   6.469 -10.634   4.895
   14    HA   GLU   3           HA       GLU   3   4.585 -10.203   2.802
   15   1HB   GLU   3          1HB       GLU   3   4.463 -11.889   5.340
   16   2HB   GLU   3          2HB       GLU   3   3.220 -11.889   4.105
   17   1HG   GLU   3          1HG       GLU   3   4.960 -12.578   2.405
   18   2HG   GLU   3          2HG       GLU   3   6.147 -12.663   3.692
   19    H    PHE   4           H        PHE   4   4.579  -7.759   3.459
   20    HA   PHE   4           HA       PHE   4   2.241  -7.403   5.152
   21   1HB   PHE   4          1HB       PHE   4   4.566  -7.062   6.359
   22   2HB   PHE   4          2HB       PHE   4   4.764  -5.664   5.321
   23    HD1  PHE   4           1HD      PHE   4   1.925  -7.026   7.344
   24    HD2  PHE   4           2HD      PHE   4   4.408  -3.701   6.458
   25    HE1  PHE   4           1HE      PHE   4   0.637  -5.627   8.983
   26    HE2  PHE   4           2HE      PHE   4   3.120  -2.302   8.097
   27    HZ   PHE   4           HZ       PHE   4   1.250  -3.282   9.339
   28    H    ARG   5           H        ARG   5   2.947  -7.331   2.191
   29    HA   ARG   5           HA       ARG   5   2.871  -4.560   1.568
   30   1HB   ARG   5          1HB       ARG   5   2.856  -7.148   0.000
   31   2HB   ARG   5          2HB       ARG   5   2.349  -5.684  -0.818
   32   1HG   ARG   5          1HG       ARG   5   4.505  -4.580  -0.140
   33   2HG   ARG   5          2HG       ARG   5   5.012  -6.069   0.631
   34   1HD   ARG   5          1HD       ARG   5   4.974  -7.266  -1.520
   35   2HD   ARG   5          2HD       ARG   5   4.273  -5.878  -2.328
   36    HE   ARG   5           HE       ARG   5   6.458  -4.665  -1.581
   37   1HH1  ARG   5          2HH1      ARG   5   6.200  -7.994  -2.676
   38   2HH1  ARG   5          1HH1      ARG   5   7.907  -8.196  -2.886
   39   1HH2  ARG   5          2HH2      ARG   5   8.685  -4.854  -2.091
   40   2HH2  ARG   5          1HH2      ARG   5   9.341  -6.403  -2.504
   41    H    HIS   6           H        HIS   6   0.888  -3.833   2.599
   42    HA   HIS   6           HA       HIS   6  -1.398  -4.216   0.941
   43   1HB   HIS   6          1HB       HIS   6  -1.301  -6.188   2.646
   44   2HB   HIS   6          2HB       HIS   6  -1.800  -4.990   3.823
   45    HD2  HIS   6           2HD      HIS   6  -3.235  -6.537   0.455
   46    HE1  HIS   6           1HE      HIS   6  -6.461  -4.998   2.765
   47    HE2  HIS   6           2HE      HIS   6  -5.762  -6.250   0.611
   48    H    ASP   7           H        ASP   7  -3.119  -2.650   1.474
   49    HA   ASP   7           HA       ASP   7  -1.956  -0.240   2.288
   50   1HB   ASP   7          1HB       ASP   7  -4.766  -1.147   1.591
   51   2HB   ASP   7          2HB       ASP   7  -4.511   0.467   2.223
   52    H    SER   8           H        SER   8  -3.572  -2.882   3.912
   53    HA   SER   8           HA       SER   8  -4.724  -1.478   6.020
   54   1HB   SER   8          1HB       SER   8  -4.677  -3.708   7.186
   55   2HB   SER   8          2HB       SER   8  -5.365  -3.773   5.576
   56    HG   SER   8           HG       SER   8  -3.699  -4.962   4.850
   57    H    GLY   9           H        GLY   9  -1.430  -2.082   5.150
   58   1HA   GLY   9          1HA       GLY   9  -0.571  -1.215   7.845
   59   2HA   GLY   9          2HA       GLY   9   0.297  -2.426   6.923
   60    H    TYR  10           H        TYR  10  -1.291   0.618   5.763
   61    HA   TYR  10           HA       TYR  10   1.355   1.670   5.102
   62   1HB   TYR  10          1HB       TYR  10   0.063   0.255   3.242
   63   2HB   TYR  10          2HB       TYR  10  -1.041   1.615   3.185
   64    HD1  TYR  10           1HD      TYR  10   2.517   0.641   2.681
   65    HD2  TYR  10           2HD      TYR  10  -0.509   3.579   1.959
   66    HE1  TYR  10           1HE      TYR  10   4.052   1.830   1.040
   67    HE2  TYR  10           2HE      TYR  10   1.037   4.757   0.320
   68    HH   TYR  10           HH       TYR  10   3.028   4.846  -0.526
   69    H    GLU  11           H        GLU  11   1.104   4.003   4.194
   70    HA   GLU  11           HA       GLU  11  -1.228   5.260   5.382
   71   1HB   GLU  11          1HB       GLU  11   1.526   5.454   6.349
   72   2HB   GLU  11          2HB       GLU  11   0.923   7.032   5.882
   73   1HG   GLU  11          1HG       GLU  11  -0.791   5.191   7.582
   74   2HG   GLU  11          2HG       GLU  11   0.472   6.151   8.327
   75    H    VAL  12           H        VAL  12  -1.479   7.595   4.607
   76    HA   VAL  12           HA       VAL  12  -1.057   7.528   1.763
   77    HB   VAL  12           HB       VAL  12  -3.180   8.172   3.019
   78   1HG1  VAL  12          1HG1      VAL  12  -1.993   9.720   4.612
   79   2HG1  VAL  12          2HG1      VAL  12  -1.793  10.858   3.258
   80   3HG1  VAL  12          3HG1      VAL  12  -3.424  10.418   3.817
   81   1HG2  VAL  12          1HG2      VAL  12  -3.851   9.747   1.305
   82   2HG2  VAL  12          2HG2      VAL  12  -2.152  10.137   0.945
   83   3HG2  VAL  12          3HG2      VAL  12  -2.789   8.514   0.584
   84    H    HIS  13           H        HIS  13   1.150   8.008   3.956
   85    HA   HIS  13           HA       HIS  13   2.012  10.656   3.496
   86   1HB   HIS  13          1HB       HIS  13   3.637   8.282   4.444
   87   2HB   HIS  13          2HB       HIS  13   4.031   9.977   4.653
   88    HD2  HIS  13           2HD      HIS  13   0.535  10.261   5.541
   89    HE1  HIS  13           1HE      HIS  13   2.210   8.592   9.078
   90    HE2  HIS  13           2HE      HIS  13   0.203   9.845   8.032
   91    H    HIS  14           H        HIS  14   3.076   7.423   2.227
   92    HA   HIS  14           HA       HIS  14   4.572   8.861   0.178
   93   1HB   HIS  14          1HB       HIS  14   5.743   7.170   1.576
   94   2HB   HIS  14          2HB       HIS  14   4.664   5.934   0.961
   95    HD2  HIS  14           2HD      HIS  14   5.636   4.666  -1.254
   96    HE1  HIS  14           1HE      HIS  14   8.422   7.635  -2.491
   97    HE2  HIS  14           2HE      HIS  14   7.501   5.250  -2.889
   98    H    GLN  15           H        GLN  15   3.626   9.162  -1.771
   99    HA   GLN  15           HA       GLN  15   1.131   8.038  -2.294
  100   1HB   GLN  15          1HB       GLN  15   3.034   9.359  -4.277
  101   2HB   GLN  15          2HB       GLN  15   1.298   9.192  -4.455
  102   1HG   GLN  15          1HG       GLN  15   2.805  10.897  -2.432
  103   2HG   GLN  15          2HG       GLN  15   1.694  11.441  -3.674
  104   1HE2  GLN  15          1HE2      GLN  15   2.013  11.011  -0.488
  105   2HE2  GLN  15          2HE2      GLN  15   0.380  10.713   0.009
  106    H    LYS  16           H        LYS  16   0.477   6.304  -3.600
  107    HA   LYS  16           HA       LYS  16   2.544   4.371  -4.137
  108   1HB   LYS  16          1HB       LYS  16  -0.469   4.238  -4.465
  109   2HB   LYS  16          2HB       LYS  16   0.633   2.892  -4.673
  110   1HG   LYS  16          1HG       LYS  16   1.464   3.403  -2.264
  111   2HG   LYS  16          2HG       LYS  16   0.063   4.446  -2.116
  112   1HD   LYS  16          1HD       LYS  16   0.014   1.460  -2.760
  113   2HD   LYS  16          2HD       LYS  16  -0.438   2.189  -1.232
  114   1HE   LYS  16          1HE       LYS  16  -2.260   3.475  -2.426
  115   2HE   LYS  16          2HE       LYS  16  -1.838   2.645  -3.911
  116   1HZ   LYS  16          1HZ       LYS  16  -2.871   1.442  -1.445
  117   2HZ   LYS  16          2HZ       LYS  16  -3.573   1.457  -2.920
  118   3HZ   LYS  16          3HZ       LYS  16  -2.240   0.550  -2.658
  119   1HN   NH2  17          1HN       NH2  17   3.012   5.921  -7.339
  120   2HN   NH2  17          2HN       NH2  17   3.517   6.000  -5.659
  Start of MODEL   17
    1   1H    ACE   0          1H        ACE   0  -4.843 -12.371  -2.111
    2   2H    ACE   0          2H        ACE   0  -4.916 -13.167  -3.701
    3   3H    ACE   0          3H        ACE   0  -5.321 -11.441  -3.552
    4    H    ASP   1           H        ASP   1  -3.397 -10.258  -2.170
    5    HA   ASP   1           HA       ASP   1  -1.128 -10.566  -3.933
    6   1HB   ASP   1          1HB       ASP   1  -1.893  -8.729  -1.583
    7   2HB   ASP   1          2HB       ASP   1  -0.448  -8.493  -2.545
    8    H    ALA   2           H        ALA   2   1.123 -10.598  -3.061
    9    HA   ALA   2           HA       ALA   2   1.302 -12.385  -0.785
   10   1HB   ALA   2          1HB       ALA   2   2.586 -12.801  -2.872
   11   2HB   ALA   2          2HB       ALA   2   3.435 -11.254  -2.641
   12   3HB   ALA   2          3HB       ALA   2   3.652 -12.572  -1.464
   13    H    GLU   3           H        GLU   3   3.468 -11.781   0.611
   14    HA   GLU   3           HA       GLU   3   2.628  -9.575   2.093
   15   1HB   GLU   3          1HB       GLU   3   5.151 -11.274   2.158
   16   2HB   GLU   3          2HB       GLU   3   4.875  -9.975   3.302
   17   1HG   GLU   3          1HG       GLU   3   2.965 -12.318   2.856
   18   2HG   GLU   3          2HG       GLU   3   4.138 -12.230   4.156
   19    H    PHE   4           H        PHE   4   4.270  -9.708  -0.855
   20    HA   PHE   4           HA       PHE   4   6.201  -7.678  -0.409
   21   1HB   PHE   4          1HB       PHE   4   4.828  -9.036  -2.785
   22   2HB   PHE   4          2HB       PHE   4   5.942  -7.713  -3.067
   23    HD1  PHE   4           1HD      PHE   4   5.667 -11.129  -1.685
   24    HD2  PHE   4           2HD      PHE   4   8.288  -8.047  -2.966
   25    HE1  PHE   4           1HE      PHE   4   7.594 -12.735  -1.606
   26    HE2  PHE   4           2HE      PHE   4  10.215  -9.653  -2.887
   27    HZ   PHE   4           HZ       PHE   4   9.845 -11.977  -2.208
   28    H    ARG   5           H        ARG   5   2.760  -7.682  -0.807
   29    HA   ARG   5           HA       ARG   5   2.905  -4.815  -1.207
   30   1HB   ARG   5          1HB       ARG   5   2.197  -6.278  -3.318
   31   2HB   ARG   5          2HB       ARG   5   0.661  -6.411  -2.485
   32   1HG   ARG   5          1HG       ARG   5   0.661  -3.849  -2.292
   33   2HG   ARG   5          2HG       ARG   5   2.055  -3.840  -3.355
   34   1HD   ARG   5          1HD       ARG   5   0.113  -3.516  -4.760
   35   2HD   ARG   5          2HD       ARG   5   0.678  -5.148  -5.059
   36    HE   ARG   5           HE       ARG   5  -1.335  -5.950  -4.200
   37   1HH1  ARG   5          1HH1      ARG   5  -1.017  -2.569  -3.317
   38   2HH1  ARG   5          2HH1      ARG   5  -2.359  -2.587  -2.222
   39   1HH2  ARG   5          2HH2      ARG   5  -3.240  -5.928  -2.920
   40   2HH2  ARG   5          1HH2      ARG   5  -3.657  -4.507  -2.021
   41    H    HIS   6           H        HIS   6   1.534  -3.670   0.187
   42    HA   HIS   6           HA       HIS   6  -0.624  -5.132   1.456
   43   1HB   HIS   6          1HB       HIS   6   1.899  -4.411   2.767
   44   2HB   HIS   6          2HB       HIS   6   0.492  -3.779   3.600
   45    HD2  HIS   6           2HD      HIS   6   2.090  -7.262   2.701
   46    HE1  HIS   6           1HE      HIS   6  -1.050  -7.911   5.499
   47    HE2  HIS   6           2HE      HIS   6   0.887  -8.975   4.154
   48    H    ASP   7           H        ASP   7  -2.145  -3.645   2.603
   49    HA   ASP   7           HA       ASP   7  -1.807  -0.901   1.703
   50   1HB   ASP   7          1HB       ASP   7  -4.367  -2.564   1.557
   51   2HB   ASP   7          2HB       ASP   7  -4.281  -0.847   1.216
   52    H    SER   8           H        SER   8  -3.242  -3.361   3.884
   53    HA   SER   8           HA       SER   8  -4.601  -1.594   5.544
   54   1HB   SER   8          1HB       SER   8  -3.378  -4.302   6.236
   55   2HB   SER   8          2HB       SER   8  -4.624  -3.482   7.156
   56    HG   SER   8           HG       SER   8  -6.070  -3.686   5.367
   57    H    GLY   9           H        GLY   9  -1.204  -2.620   5.304
   58   1HA   GLY   9          1HA       GLY   9  -0.559  -1.068   7.729
   59   2HA   GLY   9          2HA       GLY   9   0.445  -2.300   6.991
   60    H    TYR  10           H        TYR  10  -1.270   0.711   5.860
   61    HA   TYR  10           HA       TYR  10   1.297   1.699   4.883
   62   1HB   TYR  10          1HB       TYR  10  -0.221   0.320   3.172
   63   2HB   TYR  10          2HB       TYR  10  -1.296   1.702   3.242
   64    HD1  TYR  10           1HD      TYR  10   2.060   0.552   2.197
   65    HD2  TYR  10           2HD      TYR  10  -0.757   3.771   2.122
   66    HE1  TYR  10           1HE      TYR  10   3.431   1.719   0.402
   67    HE2  TYR  10           2HE      TYR  10   0.624   4.927   0.327
   68    HH   TYR  10           HH       TYR  10   2.390   4.859  -0.904
   69    H    GLU  11           H        GLU  11   1.105   4.042   4.161
   70    HA   GLU  11           HA       GLU  11  -1.147   5.337   5.463
   71   1HB   GLU  11          1HB       GLU  11   1.643   5.432   6.311
   72   2HB   GLU  11          2HB       GLU  11   1.092   7.036   5.870
   73   1HG   GLU  11          1HG       GLU  11  -0.631   5.266   7.636
   74   2HG   GLU  11          2HG       GLU  11   0.701   6.169   8.329
   75    H    VAL  12           H        VAL  12  -1.512   7.597   4.674
   76    HA   VAL  12           HA       VAL  12  -1.114   7.623   1.837
   77    HB   VAL  12           HB       VAL  12  -3.199   8.259   3.181
   78   1HG1  VAL  12          1HG1      VAL  12  -1.958   9.798   4.735
   79   2HG1  VAL  12          2HG1      VAL  12  -1.779  10.933   3.375
   80   3HG1  VAL  12          3HG1      VAL  12  -3.400  10.514   3.977
   81   1HG2  VAL  12          1HG2      VAL  12  -3.937   9.792   1.480
   82   2HG2  VAL  12          2HG2      VAL  12  -2.261  10.251   1.093
   83   3HG2  VAL  12          3HG2      VAL  12  -2.843   8.609   0.723
   84    H    HIS  13           H        HIS  13   1.136   8.046   4.008
   85    HA   HIS  13           HA       HIS  13   1.994  10.709   3.508
   86   1HB   HIS  13          1HB       HIS  13   3.360   8.307   4.746
   87   2HB   HIS  13          2HB       HIS  13   4.096   9.894   4.638
   88    HD2  HIS  13           2HD      HIS  13   0.381   9.119   5.857
   89    HE1  HIS  13           1HE      HIS  13   2.484  11.150   8.949
   90    HE2  HIS  13           2HE      HIS  13   0.211  10.199   8.158
   91    H    HIS  14           H        HIS  14   2.742   7.436   2.213
   92    HA   HIS  14           HA       HIS  14   4.551   8.696   0.304
   93   1HB   HIS  14          1HB       HIS  14   5.371   6.769   1.630
   94   2HB   HIS  14          2HB       HIS  14   4.109   5.765   0.942
   95    HD2  HIS  14           2HD      HIS  14   5.480   4.136  -0.777
   96    HE1  HIS  14           1HE      HIS  14   7.775   7.129  -2.747
   97    HE2  HIS  14           2HE      HIS  14   7.184   4.614  -2.610
   98    H    GLN  15           H        GLN  15   4.231   8.516  -1.958
   99    HA   GLN  15           HA       GLN  15   1.550   8.534  -2.709
  100   1HB   GLN  15          1HB       GLN  15   4.131   8.423  -4.322
  101   2HB   GLN  15          2HB       GLN  15   2.555   8.574  -5.073
  102   1HG   GLN  15          1HG       GLN  15   2.128  10.648  -3.709
  103   2HG   GLN  15          2HG       GLN  15   3.733  10.507  -3.020
  104   1HE2  GLN  15          1HE2      GLN  15   2.098  12.251  -5.083
  105   2HE2  GLN  15          2HE2      GLN  15   3.288  12.634  -6.282
  106    H    LYS  16           H        LYS  16   0.416   7.081  -4.219
  107    HA   LYS  16           HA       LYS  16   1.592   4.435  -4.493
  108   1HB   LYS  16          1HB       LYS  16  -0.011   4.873  -2.346
  109   2HB   LYS  16          2HB       LYS  16  -1.218   4.439  -3.540
  110   1HG   LYS  16          1HG       LYS  16   0.032   2.352  -4.074
  111   2HG   LYS  16          2HG       LYS  16   1.282   2.792  -2.927
  112   1HD   LYS  16          1HD       LYS  16  -0.693   2.923  -1.182
  113   2HD   LYS  16          2HD       LYS  16  -1.593   1.994  -2.364
  114   1HE   LYS  16          1HE       LYS  16   0.151   0.222  -2.339
  115   2HE   LYS  16          2HE       LYS  16   1.118   1.163  -1.221
  116   1HZ   LYS  16          1HZ       LYS  16  -1.543   0.036  -0.705
  117   2HZ   LYS  16          2HZ       LYS  16  -0.134  -0.406  -0.007
  118   3HZ   LYS  16          3HZ       LYS  16  -0.783   1.057   0.318
  119   1HN   NH2  17          1HN       NH2  17  -0.398   3.930  -7.371
  120   2HN   NH2  17          2HN       NH2  17   0.515   3.156  -6.087
  Start of MODEL   18
    1   1H    ACE   0          1H        ACE   0 -16.876   3.432  -5.274
    2   2H    ACE   0          2H        ACE   0 -16.584   1.734  -4.830
    3   3H    ACE   0          3H        ACE   0 -15.612   3.027  -4.088
    4    H    ASP   1           H        ASP   1 -16.799   1.237  -2.405
    5    HA   ASP   1           HA       ASP   1 -19.392   2.171  -1.631
    6   1HB   ASP   1          1HB       ASP   1 -17.409   0.611   0.083
    7   2HB   ASP   1          2HB       ASP   1 -19.141   0.373  -0.039
    8    H    ALA   2           H        ALA   2 -19.869   3.002   0.586
    9    HA   ALA   2           HA       ALA   2 -18.288   5.253   1.168
   10   1HB   ALA   2          1HB       ALA   2 -19.830   5.460   3.107
   11   2HB   ALA   2          2HB       ALA   2 -20.703   5.143   1.589
   12   3HB   ALA   2          3HB       ALA   2 -20.457   3.830   2.765
   13    H    GLU   3           H        GLU   3 -18.538   1.942   2.561
   14    HA   GLU   3           HA       GLU   3 -16.517   2.608   4.491
   15   1HB   GLU   3          1HB       GLU   3 -16.802   0.133   5.106
   16   2HB   GLU   3          2HB       GLU   3 -18.208   1.154   5.332
   17   1HG   GLU   3          1HG       GLU   3 -17.863  -0.243   2.675
   18   2HG   GLU   3          2HG       GLU   3 -18.388  -1.192   4.051
   19    H    PHE   4           H        PHE   4 -15.295   3.171   2.212
   20    HA   PHE   4           HA       PHE   4 -14.304   1.109   0.667
   21   1HB   PHE   4          1HB       PHE   4 -14.225   3.777   0.561
   22   2HB   PHE   4          2HB       PHE   4 -12.750   3.614   1.493
   23    HD1  PHE   4           1HD      PHE   4 -14.338   2.888  -1.746
   24    HD2  PHE   4           2HD      PHE   4 -10.722   2.840   0.476
   25    HE1  PHE   4           1HE      PHE   4 -13.041   2.520  -3.863
   26    HE2  PHE   4           2HE      PHE   4  -9.426   2.472  -1.641
   27    HZ   PHE   4           HZ       PHE   4 -10.601   2.316  -3.786
   28    H    ARG   5           H        ARG   5 -12.483  -0.227   0.750
   29    HA   ARG   5           HA       ARG   5 -11.485  -0.588   3.400
   30   1HB   ARG   5          1HB       ARG   5 -11.482  -2.137   0.827
   31   2HB   ARG   5          2HB       ARG   5 -10.144  -2.457   1.913
   32   1HG   ARG   5          1HG       ARG   5 -11.861  -4.019   2.524
   33   2HG   ARG   5          2HG       ARG   5 -11.863  -2.799   3.782
   34   1HD   ARG   5          1HD       ARG   5 -14.177  -3.209   3.160
   35   2HD   ARG   5          2HD       ARG   5 -13.751  -1.616   2.569
   36    HE   ARG   5           HE       ARG   5 -13.417  -3.892   0.685
   37   1HH1  ARG   5          2HH2      ARG   5 -15.342  -1.135   1.720
   38   2HH1  ARG   5          1HH2      ARG   5 -16.166  -0.978   0.205
   39   1HH2  ARG   5          2HH1      ARG   5 -14.511  -3.692  -1.313
   40   2HH2  ARG   5          1HH1      ARG   5 -15.680  -2.435  -1.536
   41    H    HIS   6           H        HIS   6  -9.151  -0.669   3.922
   42    HA   HIS   6           HA       HIS   6  -7.457   0.643   1.944
   43   1HB   HIS   6          1HB       HIS   6  -7.720   1.493   4.842
   44   2HB   HIS   6          2HB       HIS   6  -6.511   2.088   3.722
   45    HD2  HIS   6           2HD      HIS   6 -10.379   2.441   4.370
   46    HE1  HIS   6           1HE      HIS   6  -9.216   5.404   1.547
   47    HE2  HIS   6           2HE      HIS   6 -11.132   4.456   3.005
   48    H    ASP   7           H        ASP   7  -5.092   0.357   2.454
   49    HA   ASP   7           HA       ASP   7  -4.657  -2.330   3.070
   50   1HB   ASP   7          1HB       ASP   7  -2.396  -0.348   3.187
   51   2HB   ASP   7          2HB       ASP   7  -2.446  -1.922   2.417
   52    H    SER   8           H        SER   8  -4.377  -3.234   5.118
   53    HA   SER   8           HA       SER   8  -4.211  -1.478   7.350
   54   1HB   SER   8          1HB       SER   8  -5.606  -3.518   7.419
   55   2HB   SER   8          2HB       SER   8  -4.194  -4.523   7.159
   56    HG   SER   8           HG       SER   8  -3.327  -3.709   9.201
   57    H    GLY   9           H        GLY   9  -1.968  -0.901   5.945
   58   1HA   GLY   9          1HA       GLY   9   0.125  -1.327   7.717
   59   2HA   GLY   9          2HA       GLY   9   0.275  -2.551   6.472
   60    H    TYR  10           H        TYR  10  -1.075   0.775   6.088
   61    HA   TYR  10           HA       TYR  10   1.339   1.692   4.805
   62   1HB   TYR  10          1HB       TYR  10  -0.194   0.265   3.179
   63   2HB   TYR  10          2HB       TYR  10  -1.348   1.576   3.318
   64    HD1  TYR  10           1HD      TYR  10   1.994   0.629   2.053
   65    HD2  TYR  10           2HD      TYR  10  -1.002   3.681   2.179
   66    HE1  TYR  10           1HE      TYR  10   3.173   1.874   0.177
   67    HE2  TYR  10           2HE      TYR  10   0.188   4.916   0.303
   68    HH   TYR  10           HH       TYR  10   2.015   5.041  -0.892
   69    H    GLU  11           H        GLU  11   1.066   4.018   4.042
   70    HA   GLU  11           HA       GLU  11  -1.142   5.314   5.399
   71   1HB   GLU  11          1HB       GLU  11   1.643   5.385   6.256
   72   2HB   GLU  11          2HB       GLU  11   1.112   6.996   5.815
   73   1HG   GLU  11          1HG       GLU  11  -0.615   5.229   7.586
   74   2HG   GLU  11          2HG       GLU  11   0.702   6.162   8.270
   75    H    VAL  12           H        VAL  12  -1.489   7.588   4.629
   76    HA   VAL  12           HA       VAL  12  -1.165   7.597   1.791
   77    HB   VAL  12           HB       VAL  12  -3.183   8.307   3.186
   78   1HG1  VAL  12          1HG1      VAL  12  -1.889   9.787   4.728
   79   2HG1  VAL  12          2HG1      VAL  12  -1.633  10.911   3.372
   80   3HG1  VAL  12          3HG1      VAL  12  -3.281  10.592   3.964
   81   1HG2  VAL  12          1HG2      VAL  12  -3.920   9.863   1.512
   82   2HG2  VAL  12          2HG2      VAL  12  -2.244  10.286   1.087
   83   3HG2  VAL  12          3HG2      VAL  12  -2.873   8.662   0.718
   84    H    HIS  13           H        HIS  13   1.034   8.183   4.135
   85    HA   HIS  13           HA       HIS  13   2.010  10.722   3.405
   86   1HB   HIS  13          1HB       HIS  13   3.345   8.378   4.785
   87   2HB   HIS  13          2HB       HIS  13   4.053   9.974   4.635
   88    HD2  HIS  13           2HD      HIS  13   0.359   9.075   5.855
   89    HE1  HIS  13           1HE      HIS  13   2.304  11.418   8.829
   90    HE2  HIS  13           2HE      HIS  13   0.102  10.277   8.087
   91    H    HIS  14           H        HIS  14   2.536   7.379   2.242
   92    HA   HIS  14           HA       HIS  14   4.556   8.397   0.403
   93   1HB   HIS  14          1HB       HIS  14   5.177   6.468   1.773
   94   2HB   HIS  14          2HB       HIS  14   3.800   5.565   1.174
   95    HD2  HIS  14           2HD      HIS  14   5.067   3.649  -0.339
   96    HE1  HIS  14           1HE      HIS  14   7.436   6.266  -2.717
   97    HE2  HIS  14           2HE      HIS  14   6.721   3.819  -2.270
   98    H    GLN  15           H        GLN  15   4.057   8.785  -1.700
   99    HA   GLN  15           HA       GLN  15   1.410   8.464  -2.540
  100   1HB   GLN  15          1HB       GLN  15   3.967   9.179  -4.034
  101   2HB   GLN  15          2HB       GLN  15   2.390   9.185  -4.798
  102   1HG   GLN  15          1HG       GLN  15   1.568  10.837  -3.117
  103   2HG   GLN  15          2HG       GLN  15   3.129  10.815  -2.321
  104   1HE2  GLN  15          1HE2      GLN  15   3.673  12.898  -2.647
  105   2HE2  GLN  15          2HE2      GLN  15   4.020  13.604  -4.191
  106    H    LYS  16           H        LYS  16   0.512   6.478  -2.924
  107    HA   LYS  16           HA       LYS  16   2.101   4.253  -3.659
  108   1HB   LYS  16          1HB       LYS  16  -0.096   4.331  -2.312
  109   2HB   LYS  16          2HB       LYS  16  -0.907   4.429  -3.861
  110   1HG   LYS  16          1HG       LYS  16   0.378   2.334  -4.572
  111   2HG   LYS  16          2HG       LYS  16   0.964   2.206  -2.925
  112   1HD   LYS  16          1HD       LYS  16  -1.988   2.247  -3.716
  113   2HD   LYS  16          2HD       LYS  16  -1.075   0.794  -3.361
  114   1HE   LYS  16          1HE       LYS  16  -0.600   1.669  -1.054
  115   2HE   LYS  16          2HE       LYS  16  -1.542   3.103  -1.412
  116   1HZ   LYS  16          1HZ       LYS  16  -2.527   0.339  -1.327
  117   2HZ   LYS  16          2HZ       LYS  16  -2.918   1.558  -0.314
  118   3HZ   LYS  16          3HZ       LYS  16  -3.421   1.595  -1.867
  119   1HN   NH2  17          1HN       NH2  17   0.566   6.138  -6.973
  120   2HN   NH2  17          2HN       NH2  17   0.241   6.695  -5.339
  Start of MODEL   19
    1   1H    ACE   0          1H        ACE   0  -7.105  -0.704   8.116
    2   2H    ACE   0          2H        ACE   0  -7.995   0.829   7.944
    3   3H    ACE   0          3H        ACE   0  -6.753   0.381   6.749
    4    H    ASP   1           H        ASP   1  -7.236  -2.167   6.060
    5    HA   ASP   1           HA       ASP   1  -9.663  -1.892   4.567
    6   1HB   ASP   1          1HB       ASP   1  -7.481  -4.014   4.996
    7   2HB   ASP   1          2HB       ASP   1  -8.811  -4.287   3.888
    8    H    ALA   2           H        ALA   2 -11.512  -3.271   4.632
    9    HA   ALA   2           HA       ALA   2 -12.152  -4.232   7.243
   10   1HB   ALA   2          1HB       ALA   2 -13.810  -3.148   5.782
   11   2HB   ALA   2          2HB       ALA   2 -13.601  -4.437   4.572
   12   3HB   ALA   2          3HB       ALA   2 -14.304  -4.815   6.163
   13    H    GLU   3           H        GLU   3 -10.914  -5.571   4.194
   14    HA   GLU   3           HA       GLU   3 -11.228  -8.237   5.297
   15   1HB   GLU   3          1HB       GLU   3 -11.975  -7.786   2.941
   16   2HB   GLU   3          2HB       GLU   3 -10.326  -7.376   2.513
   17   1HG   GLU   3          1HG       GLU   3 -10.876  -9.737   1.924
   18   2HG   GLU   3          2HG       GLU   3  -9.556  -9.644   3.073
   19    H    PHE   4           H        PHE   4  -9.384  -9.690   5.470
   20    HA   PHE   4           HA       PHE   4  -7.149  -8.488   6.573
   21   1HB   PHE   4          1HB       PHE   4  -8.006 -10.855   6.901
   22   2HB   PHE   4          2HB       PHE   4  -7.569 -11.235   5.247
   23    HD1  PHE   4           1HD      PHE   4  -6.005  -9.946   8.383
   24    HD2  PHE   4           2HD      PHE   4  -5.537 -12.260   4.857
   25    HE1  PHE   4           1HE      PHE   4  -3.720 -10.650   9.149
   26    HE2  PHE   4           2HE      PHE   4  -3.253 -12.964   5.622
   27    HZ   PHE   4           HZ       PHE   4  -2.371 -12.151   7.759
   28    H    ARG   5           H        ARG   5  -5.755  -7.160   5.489
   29    HA   ARG   5           HA       ARG   5  -4.576  -8.293   3.106
   30   1HB   ARG   5          1HB       ARG   5  -5.831  -5.527   3.348
   31   2HB   ARG   5          2HB       ARG   5  -4.584  -5.847   2.158
   32   1HG   ARG   5          1HG       ARG   5  -5.971  -7.725   1.229
   33   2HG   ARG   5          2HG       ARG   5  -7.223  -7.370   2.402
   34   1HD   ARG   5          1HD       ARG   5  -7.928  -6.228   0.429
   35   2HD   ARG   5          2HD       ARG   5  -7.249  -4.964   1.436
   36    HE   ARG   5           HE       ARG   5  -5.766  -6.269  -0.826
   37   1HH1  ARG   5          1HH2      ARG   5  -6.633  -3.406   1.024
   38   2HH1  ARG   5          2HH2      ARG   5  -5.344  -2.443   0.381
   39   1HH2  ARG   5          1HH1      ARG   5  -4.302  -4.896  -1.928
   40   2HH2  ARG   5          2HH1      ARG   5  -4.027  -3.288  -1.343
   41    H    HIS   6           H        HIS   6  -2.333  -8.075   3.131
   42    HA   HIS   6           HA       HIS   6  -1.112  -6.867   5.368
   43   1HB   HIS   6          1HB       HIS   6   0.183  -7.776   2.785
   44   2HB   HIS   6          2HB       HIS   6   0.971  -7.537   4.332
   45    HD2  HIS   6           2HD      HIS   6  -1.180 -10.216   2.483
   46    HE1  HIS   6           1HE      HIS   6  -0.157 -11.793   6.300
   47    HE2  HIS   6           2HE      HIS   6  -1.244 -12.262   3.999
   48    H    ASP   7           H        ASP   7  -2.281  -5.678   2.326
   49    HA   ASP   7           HA       ASP   7  -0.400  -3.617   2.016
   50   1HB   ASP   7          1HB       ASP   7  -1.964  -4.566   0.236
   51   2HB   ASP   7          2HB       ASP   7  -3.286  -3.727   1.024
   52    H    SER   8           H        SER   8  -2.900  -4.218   4.275
   53    HA   SER   8           HA       SER   8  -3.975  -1.645   4.513
   54   1HB   SER   8          1HB       SER   8  -5.088  -3.699   5.364
   55   2HB   SER   8          2HB       SER   8  -3.814  -3.914   6.547
   56    HG   SER   8           HG       SER   8  -4.481  -1.572   7.196
   57    H    GLY   9           H        GLY   9  -0.888  -2.942   5.251
   58   1HA   GLY   9          1HA       GLY   9  -0.343  -1.238   7.531
   59   2HA   GLY   9          2HA       GLY   9   0.764  -2.319   6.707
   60    H    TYR  10           H        TYR  10  -1.245   0.582   5.793
   61    HA   TYR  10           HA       TYR  10   1.179   1.908   4.893
   62   1HB   TYR  10          1HB       TYR  10  -0.037   0.386   3.077
   63   2HB   TYR  10          2HB       TYR  10  -1.319   1.578   3.139
   64    HD1  TYR  10           1HD      TYR  10   1.978   0.791   1.856
   65    HD2  TYR  10           2HD      TYR  10  -0.836   3.958   2.452
   66    HE1  TYR  10           1HE      TYR  10   3.215   2.220   0.155
   67    HE2  TYR  10           2HE      TYR  10   0.410   5.376   0.749
   68    HH   TYR  10           HH       TYR  10   2.111   5.521  -0.569
   69    H    GLU  11           H        GLU  11   0.934   4.206   4.675
   70    HA   GLU  11           HA       GLU  11  -1.660   5.183   5.560
   71   1HB   GLU  11          1HB       GLU  11   0.349   5.071   7.330
   72   2HB   GLU  11          2HB       GLU  11   0.839   6.556   6.537
   73   1HG   GLU  11          1HG       GLU  11  -1.575   7.396   6.889
   74   2HG   GLU  11          2HG       GLU  11  -1.824   5.997   7.915
   75    H    VAL  12           H        VAL  12  -1.918   7.609   5.095
   76    HA   VAL  12           HA       VAL  12  -1.157   7.976   2.365
   77    HB   VAL  12           HB       VAL  12  -2.624   9.831   4.248
   78   1HG1  VAL  12          1HG1      VAL  12  -1.818  10.885   2.167
   79   2HG1  VAL  12          2HG1      VAL  12  -2.659   9.636   1.217
   80   3HG1  VAL  12          3HG1      VAL  12  -3.594  10.776   2.213
   81   1HG2  VAL  12          1HG2      VAL  12  -3.807   7.760   4.304
   82   2HG2  VAL  12          2HG2      VAL  12  -4.689   8.825   3.183
   83   3HG2  VAL  12          3HG2      VAL  12  -3.638   7.537   2.546
   84    H    HIS  13           H        HIS  13   1.215   7.987   2.701
   85    HA   HIS  13           HA       HIS  13   2.039  10.722   3.269
   86   1HB   HIS  13          1HB       HIS  13   3.251   8.220   4.454
   87   2HB   HIS  13          2HB       HIS  13   4.142   9.724   4.332
   88    HD2  HIS  13           2HD      HIS  13   0.715   8.579   6.028
   89    HE1  HIS  13           1HE      HIS  13   2.469  11.690   8.342
   90    HE2  HIS  13           2HE      HIS  13   0.495  10.034   8.109
   91    H    HIS  14           H        HIS  14   3.014   7.458   2.020
   92    HA   HIS  14           HA       HIS  14   4.687   8.813   0.064
   93   1HB   HIS  14          1HB       HIS  14   5.730   7.017   1.304
   94   2HB   HIS  14          2HB       HIS  14   4.441   5.907   0.881
   95    HD2  HIS  14           2HD      HIS  14   5.184   4.285  -1.171
   96    HE1  HIS  14           1HE      HIS  14   7.918   6.912  -3.103
   97    HE2  HIS  14           2HE      HIS  14   6.863   4.550  -3.070
   98    H    GLN  15           H        GLN  15   4.498   8.297  -2.238
   99    HA   GLN  15           HA       GLN  15   1.835   8.335  -3.058
  100   1HB   GLN  15          1HB       GLN  15   4.432   7.915  -4.595
  101   2HB   GLN  15          2HB       GLN  15   2.875   8.088  -5.380
  102   1HG   GLN  15          1HG       GLN  15   2.572  10.315  -4.249
  103   2HG   GLN  15          2HG       GLN  15   4.153  10.143  -3.514
  104   1HE2  GLN  15          2HE2      GLN  15   2.731  11.840  -5.713
  105   2HE2  GLN  15          1HE2      GLN  15   3.904  11.949  -6.983
  106    H    LYS  16           H        LYS  16   0.445   6.624  -3.004
  107    HA   LYS  16           HA       LYS  16   1.523   3.951  -3.030
  108   1HB   LYS  16          1HB       LYS  16  -0.351   4.845  -1.517
  109   2HB   LYS  16          2HB       LYS  16  -1.391   4.744  -2.923
  110   1HG   LYS  16          1HG       LYS  16  -0.792   2.316  -3.175
  111   2HG   LYS  16          2HG       LYS  16   0.212   2.426  -1.743
  112   1HD   LYS  16          1HD       LYS  16  -1.811   3.127  -0.411
  113   2HD   LYS  16          2HD       LYS  16  -2.799   2.933  -1.845
  114   1HE   LYS  16          1HE       LYS  16  -3.048   0.876  -0.651
  115   2HE   LYS  16          2HE       LYS  16  -1.944   0.502  -1.960
  116   1HZ   LYS  16          1HZ       LYS  16  -1.217   1.075   0.826
  117   2HZ   LYS  16          2HZ       LYS  16  -1.064  -0.349   0.041
  118   3HZ   LYS  16          3HZ       LYS  16  -0.123   0.918  -0.377
  119   1HN   NH2  17          1HN       NH2  17   1.430   4.116  -6.622
  120   2HN   NH2  17          2HN       NH2  17   2.428   4.523  -5.236
  Start of MODEL   20
    1   1H    ACE   0          1H        ACE   0 -12.826  -6.557  -0.363
    2   2H    ACE   0          2H        ACE   0 -12.418  -6.863   1.342
    3   3H    ACE   0          3H        ACE   0 -12.963  -8.202   0.303
    4    H    ASP   1           H        ASP   1 -11.562  -8.132  -1.941
    5    HA   ASP   1           HA       ASP   1  -9.036  -9.035  -1.149
    6   1HB   ASP   1          1HB       ASP   1  -9.959  -7.935  -3.868
    7   2HB   ASP   1          2HB       ASP   1  -8.752  -9.180  -3.615
    8    H    ALA   2           H        ALA   2 -10.256  -5.831  -2.059
    9    HA   ALA   2           HA       ALA   2  -7.720  -4.744  -2.721
   10   1HB   ALA   2          1HB       ALA   2  -8.951  -2.596  -2.601
   11   2HB   ALA   2          2HB       ALA   2  -9.846  -3.814  -3.540
   12   3HB   ALA   2          3HB       ALA   2 -10.338  -3.439  -1.871
   13    H    GLU   3           H        GLU   3  -9.539  -5.338   0.265
   14    HA   GLU   3           HA       GLU   3  -7.896  -3.535   1.755
   15   1HB   GLU   3          1HB       GLU   3 -10.003  -5.560   2.629
   16   2HB   GLU   3          2HB       GLU   3  -9.204  -4.440   3.715
   17   1HG   GLU   3          1HG       GLU   3 -10.105  -2.512   2.476
   18   2HG   GLU   3          2HG       GLU   3 -10.782  -3.566   1.250
   19    H    PHE   4           H        PHE   4  -7.998  -6.966   0.896
   20    HA   PHE   4           HA       PHE   4  -6.193  -7.745   2.982
   21   1HB   PHE   4          1HB       PHE   4  -8.043  -9.118   1.745
   22   2HB   PHE   4          2HB       PHE   4  -6.976  -9.137   0.355
   23    HD1  PHE   4           1HD      PHE   4  -6.642  -9.805   4.024
   24    HD2  PHE   4           2HD      PHE   4  -5.836 -11.107   0.066
   25    HE1  PHE   4           1HE      PHE   4  -5.501 -11.850   4.928
   26    HE2  PHE   4           2HE      PHE   4  -4.695 -13.152   0.971
   27    HZ   PHE   4           HZ       PHE   4  -4.541 -13.499   3.391
   28    H    ARG   5           H        ARG   5  -4.861  -5.675   1.943
   29    HA   ARG   5           HA       ARG   5  -2.828  -6.985   0.347
   30   1HB   ARG   5          1HB       ARG   5  -4.240  -4.361  -0.253
   31   2HB   ARG   5          2HB       ARG   5  -2.594  -4.606  -0.802
   32   1HG   ARG   5          1HG       ARG   5  -3.200  -6.446  -2.201
   33   2HG   ARG   5          2HG       ARG   5  -4.723  -6.697  -1.371
   34   1HD   ARG   5          1HD       ARG   5  -5.100  -5.614  -3.567
   35   2HD   ARG   5          2HD       ARG   5  -5.597  -4.548  -2.267
   36    HE   ARG   5           HE       ARG   5  -3.121  -4.254  -3.911
   37   1HH1  ARG   5          2HH1      ARG   5  -5.422  -2.927  -1.606
   38   2HH1  ARG   5          1HH1      ARG   5  -4.692  -1.356  -1.585
   39   1HH2  ARG   5          1HH2      ARG   5  -2.190  -2.165  -3.927
   40   2HH2  ARG   5          2HH2      ARG   5  -2.802  -0.938  -2.868
   41    H    HIS   6           H        HIS   6  -0.886  -5.092   0.168
   42    HA   HIS   6           HA       HIS   6   0.002  -4.955   2.836
   43   1HB   HIS   6          1HB       HIS   6   1.139  -3.681   0.331
   44   2HB   HIS   6          2HB       HIS   6   1.974  -3.841   1.863
   45    HD2  HIS   6           2HD      HIS   6   2.330  -5.521  -1.295
   46    HE1  HIS   6           1HE      HIS   6   2.393  -8.798   1.420
   47    HE2  HIS   6           2HE      HIS   6   2.855  -7.997  -0.997
   48    H    ASP   7           H        ASP   7  -2.046  -2.941   0.925
   49    HA   ASP   7           HA       ASP   7  -1.257  -0.457   1.895
   50   1HB   ASP   7          1HB       ASP   7  -3.759  -1.601   0.644
   51   2HB   ASP   7          2HB       ASP   7  -3.845   0.002   1.347
   52    H    SER   8           H        SER   8  -2.905  -3.173   3.316
   53    HA   SER   8           HA       SER   8  -4.624  -1.874   5.053
   54   1HB   SER   8          1HB       SER   8  -4.582  -3.997   6.336
   55   2HB   SER   8          2HB       SER   8  -4.743  -4.288   4.616
   56    HG   SER   8           HG       SER   8  -2.675  -5.064   4.491
   57    H    GLY   9           H        GLY   9  -1.142  -2.131   4.958
   58   1HA   GLY   9          1HA       GLY   9  -1.003  -0.922   7.654
   59   2HA   GLY   9          2HA       GLY   9   0.134  -2.143   7.116
   60    H    TYR  10           H        TYR  10  -1.323   0.617   5.270
   61    HA   TYR  10           HA       TYR  10   1.345   1.816   5.119
   62   1HB   TYR  10          1HB       TYR  10   0.574   0.225   3.139
   63   2HB   TYR  10          2HB       TYR  10  -0.615   1.460   2.780
   64    HD1  TYR  10           1HD      TYR  10   2.801   0.416   2.358
   65    HD2  TYR  10           2HD      TYR  10   0.212   3.819   2.214
   66    HE1  TYR  10           1HE      TYR  10   4.515   1.671   0.961
   67    HE2  TYR  10           2HE      TYR  10   1.934   5.062   0.818
   68    HH   TYR  10           HH       TYR  10   3.827   4.951  -0.218
   69    H    GLU  11           H        GLU  11   1.127   3.843   5.922
   70    HA   GLU  11           HA       GLU  11  -1.446   5.061   5.901
   71   1HB   GLU  11          1HB       GLU  11   0.506   5.170   7.700
   72   2HB   GLU  11          2HB       GLU  11   1.084   6.500   6.716
   73   1HG   GLU  11          1HG       GLU  11  -1.219   7.559   6.895
   74   2HG   GLU  11          2HG       GLU  11  -1.681   6.276   7.996
   75    H    VAL  12           H        VAL  12  -1.936   7.181   4.942
   76    HA   VAL  12           HA       VAL  12  -0.887   7.314   2.292
   77    HB   VAL  12           HB       VAL  12  -2.835   9.072   3.798
   78   1HG1  VAL  12          1HG1      VAL  12  -1.949  10.298   1.919
   79   2HG1  VAL  12          2HG1      VAL  12  -2.176   8.901   0.840
   80   3HG1  VAL  12          3HG1      VAL  12  -3.591   9.747   1.510
   81   1HG2  VAL  12          1HG2      VAL  12  -4.564   7.800   2.555
   82   2HG2  VAL  12          2HG2      VAL  12  -3.292   6.727   1.923
   83   3HG2  VAL  12          3HG2      VAL  12  -3.626   6.777   3.670
   84    H    HIS  13           H        HIS  13   1.351   7.801   2.512
   85    HA   HIS  13           HA       HIS  13   1.758  10.628   3.081
   86   1HB   HIS  13          1HB       HIS  13   3.280   8.324   4.291
   87   2HB   HIS  13          2HB       HIS  13   4.029   9.896   4.089
   88    HD2  HIS  13           2HD      HIS  13   0.835   8.449   5.979
   89    HE1  HIS  13           1HE      HIS  13   2.221  11.918   8.016
   90    HE2  HIS  13           2HE      HIS  13   0.492   9.994   7.976
   91    H    HIS  14           H        HIS  14   3.433   7.599   1.955
   92    HA   HIS  14           HA       HIS  14   4.612   9.208  -0.171
   93   1HB   HIS  14          1HB       HIS  14   6.132   7.909   1.264
   94   2HB   HIS  14          2HB       HIS  14   5.301   6.429   0.827
   95    HD2  HIS  14           2HD      HIS  14   5.634   5.684  -1.985
   96    HE1  HIS  14           1HE      HIS  14   9.139   8.052  -2.451
   97    HE2  HIS  14           2HE      HIS  14   7.686   6.145  -3.424
   98    H    GLN  15           H        GLN  15   3.233   9.362  -1.890
   99    HA   GLN  15           HA       GLN  15   1.312   7.446  -2.457
  100   1HB   GLN  15          1HB       GLN  15   1.289   9.856  -3.193
  101   2HB   GLN  15          2HB       GLN  15   2.546   9.488  -4.357
  102   1HG   GLN  15          1HG       GLN  15   0.339   9.427  -5.453
  103   2HG   GLN  15          2HG       GLN  15   1.060   7.829  -5.468
  104   1HE2  GLN  15          2HE2      GLN  15  -1.459   9.854  -4.257
  105   2HE2  GLN  15          1HE2      GLN  15  -2.409   8.648  -3.456
  106    H    LYS  16           H        LYS  16   1.214   5.740  -3.989
  107    HA   LYS  16           HA       LYS  16   3.646   5.167  -5.475
  108   1HB   LYS  16          1HB       LYS  16   3.851   2.920  -4.611
  109   2HB   LYS  16          2HB       LYS  16   3.967   4.068  -3.293
  110   1HG   LYS  16          1HG       LYS  16   1.582   3.673  -2.708
  111   2HG   LYS  16          2HG       LYS  16   1.415   2.573  -4.062
  112   1HD   LYS  16          1HD       LYS  16   3.269   1.149  -3.037
  113   2HD   LYS  16          2HD       LYS  16   3.225   2.195  -1.632
  114   1HE   LYS  16          1HE       LYS  16   0.791   0.684  -2.694
  115   2HE   LYS  16          2HE       LYS  16   1.825   0.083  -1.413
  116   1HZ   LYS  16          1HZ       LYS  16  -0.097   1.275  -0.582
  117   2HZ   LYS  16          2HZ       LYS  16   1.287   2.008  -0.118
  118   3HZ   LYS  16          3HZ       LYS  16   0.390   2.646  -1.324
  119   1HN   NH2  17          1HN       NH2  17   1.681   3.220  -7.729
  120   2HN   NH2  17          2HN       NH2  17   3.280   3.393  -7.024