*HEADER    TOXIN                                   30-OCT-03   1R9I              
*TITLE     NMR SOLUTION STRUCTURE OF PIIIA TOXIN, NMR, 20 STRUCTURES             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: MU-CONOTOXIN PIIIA;                                        
*COMPND   3 CHAIN: A                                                             
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: CONUS PURPURASCENS;                             
*SOURCE   3 ORGANISM_COMMON: PURPLE CONE                                         
*KEYWDS    CONOTOXIN, CYSTEINE KNOT                                              
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    K.J.NIELSEN, M.WATSON, D.J.ADAMS, A.K.HAMMARSTROM, P.W.GAGE,          
*AUTHOR   2 J.M.HILL, D.J.CRAIK, L.THOMAS, D.ADAMS, P.F.ALEWOOD,                 
*AUTHOR   3 R.J.LEWIS                                                            
*REVDAT   1   18-NOV-03 1R9I    0                                                

!residue pGLU1
assign (resid 1 and name hb* ) (resid 1 and name ha ) 0.0 0.0 4.3 !a280 w
assign (resid 1 and name hb* ) (resid 1 and name ht* ) 0.0 0.0 7.0 !a280 w
assign (resid 1 and name hg* ) (resid 1 and name ht* ) 0.0 0.0 7.0 !a280 w

!residue ARG2
assign (resid 1 and name ha ) (resid 2 and name hn ) 0.0 0.0 2.7 ! a24 s
assign (resid 1 and name ht* ) (resid 2 and name hn ) 0.0 0.0 6.0 ! a24 w
assign (resid 2 and name ha ) (resid 2 and name hn ) 0.0 0.0 3.5 ! a23 m
assign (resid 2 and name hb* ) (resid 2 and name hn ) 0.0 0.0 3.7 !a28 m
assign (resid 2 and name hg* ) (resid 2 and name hn ) 0.0 0.0 4.5 !a29 w-m
assign (resid 2 and name hg* ) (resid 2 and name he ) 0.0 0.0 4.5 !a27 vw
assign (resid 2 and name hb* ) (resid 2 and name he ) 0.0 0.0 6.0 !a27 vw

!residue LEU3
assign (resid 2 and name ha ) (resid 3 and name hn ) 0.0 0.0 2.7 ! a57 m
assign (resid 2 and name hn ) (resid 3 and name hn ) 0.0 0.0 5.0 ! b w
assign (resid 1 and name ht* ) (resid 3 and name hn ) 0.0 0.0 6.0 ! b w
assign (resid 1 and name hb* ) (resid 3 and name hn ) 0.0 0.0 6.0 ! b w
assign (resid 3 and name ha ) (resid 3 and name hn ) 0.0 0.0 3.5 ! a58 m-s
assign (resid 2 and name hb* ) (resid 3 and name hn ) 0.0 0.0 4.5 ! a61 vw
assign (resid 3 and name hb* ) (resid 3 and name hn ) 0.0 0.0 4.5 ! a62 vw
assign (resid 3 and name hd** ) (resid 3 and name hn ) 0.0 0.0 8.0 ! a59 w
assign (resid 2 and name hn ) (resid 3 and name hn ) 0.0 0.0 5.0 ! a60 w
assign (resid 7 and name he* ) (resid 3 and name hn ) 0.0 0.0 7.0 ! a60 w

!residue CYS4
assign (resid 4 and name ha ) (resid 4 and name hn ) 0.0 0.0 3.5 !a110 m
assign (resid 3 and name ha ) (resid 4 and name hn ) 0.0 0.0 3.5 !a111 w
assign (resid 4 and name hb1 ) (resid 4 and name hn ) 0.0 0.0 5.0 !a vw
assign (resid 4 and name hb2 ) (resid 4 and name hn ) 0.0 0.0 5.0 !a113 vw
assign (resid 3 and name hb1 ) (resid 4 and name hn ) 0.0 0.0 5.0 !a113 vw
assign (resid 3 and name hb2 ) (resid 4 and name hn ) 0.0 0.0 5.0 ! a114 w
assign (resid 3 and name hd** ) (resid 4 and name hn ) 0.0 0.0 9 ! a115 w
assign (resid 3 and name hn ) (resid 4 and name hn ) 0.0 0.0 5.0 ! b22 s
assign (resid 5 and name hn ) (resid 4 and name hn ) 0.0 0.0 5.0 ! c1 w
assign (resid 10 and name hn ) (resid 4 and name hn ) 0.0 0.0 5.0 ! c3 w
assign (resid 4 and name hb2 ) (resid 4 and name ha ) 0.0 0.0 5.0 ! c6 w
assign (resid 4 and name hb1 ) (resid 4 and name ha ) 0.0 0.0 5.0 ! c5 s
assign (resid 19 and name hb1 ) (resid 4 and name hb2 ) 0.0 0.0 6.0 ! c vw
assign (resid 19 and name hb1 ) (resid 4 and name hb1 ) 0.0 0.0 6.0 ! c vw
assign (resid 19 and name hb2 ) (resid 4 and name hb1 ) 0.0 0.0 6.0 ! c vw
assign (resid 19 and name hb2 ) (resid 4 and name hb2 ) 0.0 0.0 6.0 ! c vw
assign (resid 16 and name hb1 ) (resid 4 and name hb1 ) 0.0 0.0 5.0 ! c85 w
assign (resid 7 and name hb2 ) (resid 7 and name hz ) 0.0 0.0 6.0 !c64 
assign (resid 4 and name ha ) (resid 7 and name hz ) 0.0 0.0 7.0 !c63 
assign (resid 2 and name hb* ) (resid 7 and name he* ) 0.0 0.0 9 !c45 
assign (resid 3 and name hd1* ) (resid 7 and name he* ) 0.0 0.0 9.5 !c45 
assign (resid 3 and name hd1* ) (resid 7 and name hz ) 0.0 0.0 7.5 !c46 
assign (resid 3 and name hd2* ) (resid 7 and name he* ) 0.0 0.0 9.5 !c45 
assign (resid 3 and name hd2* ) (resid 7 and name hz ) 0.0 0.0 7.5 !c46 
assign (resid 3 and name ha   ) (resid 7 and name hz ) 0.0 0.0 6.5 !c   
assign (resid 3 and name ha   ) (resid 7 and name he* ) 0.0 0.0 8.0 !c   
assign (resid 10 and name ha ) (resid 7 and name he* ) 0.0 0.0 7.0 !c46 
assign (resid 10 and name hn ) (resid 7 and name he* ) 0.0 0.0 8.0 !c46 
assign (resid 10 and name hb1 ) (resid 7 and name he* ) 0.0 0.0 7.0 !c46 
assign (resid 10 and name hb2 ) (resid 7 and name he* ) 0.0 0.0 7.0 !c46 
assign (resid 10 and name hb1 ) (resid 7 and name hz ) 0.0 0.0 6.0 !c46 
assign (resid 10 and name hb2 ) (resid 7 and name hz ) 0.0 0.0 6.0 !c46 
assign (resid 8 and name hd12 ) (resid 7 and name ha ) 0.0 0.0 3.5 !c46 
assign (resid 8 and name hd11 ) (resid 7 and name ha ) 0.0 0.0 3.5 !c46 

!residue HYP8                
assign (resid 8 and name hd11 ) (resid 8 and name hg ) 0.0 0.0 3.5 !c22 m
assign (resid 8 and name hd12 ) (resid 8 and name hg ) 0.0 0.0 3.5 !c22 m
assign (resid 8 and name hd11 ) (resid 8 and name ha ) 0.0 0.0 5.0 !c w
assign (resid 8 and name hd12 ) (resid 8 and name ha ) 0.0 0.0 5.0 !c w
assign (resid 8 and name hb1 ) (resid 8 and name hg ) 0.0 0.0 3.5 !c27 OL
assign (resid 8 and name hb2 ) (resid 8 and name hg ) 0.0 0.0 3.5 !c34 m
assign (resid 8 and name hb2 ) (resid 8 and name ha ) 0.0 0.0 5.0 !c94 w
assign (resid 8 and name hb1 ) (resid 8 and name ha ) 0.0 0.0 3.5 !c95 m
assign (resid 8 and name hd11 ) (resid 8 and name ha ) 0.0 0.0 5.0 !c96 w 
assign (resid 8 and name hd12 ) (resid 8 and name ha ) 0.0 0.0 5.0 !c97 w 
assign (resid 8 and name hb1 ) (resid 8 and name hd11 ) 0.0 0.0 5.0 !c77 w 
assign (resid 8 and name hb2 ) (resid 8 and name hd11 ) 0.0 0.0 5.0 !c78 m 
assign (resid 8 and name hb2 ) (resid 8 and name hd12 ) 0.0 0.0 5.0 !c80 w 
assign (resid 8 and name hb1 ) (resid 8 and name hd12 ) 0.0 0.0 5.0 !c79 w 
assign (resid 7 and name hb1 ) (resid 8 and name hd12 ) 0.0 0.0 5.0 !c w    
assign (resid 7 and name hb2 ) (resid 8 and name hd12 ) 0.0 0.0 5.0 !c w    
assign (resid 7 and name hb1 ) (resid 8 and name hd11 ) 0.0 0.0 5.0 !c w    
assign (resid 7 and name hb2 ) (resid 8 and name hd11 ) 0.0 0.0 5.0 !c w    

!residue LYS9                 
assign (resid 8 and name ha ) (resid 9 and name hn ) 0.0 0.0 3.5 ! a31 OL
assign (resid 9 and name ha ) (resid 9 and name hn ) 0.0 0.0 2.9 ! a31 OL
assign (resid 8 and name hb1 ) (resid 9 and name hn ) 0.0 0.0 5.0 ! a38w 
assign (resid 8 and name hb2 ) (resid 9 and name hn ) 0.0 0.0 5.0 ! a39 m
assign (resid 9 and name hb1 ) (resid 9 and name hn ) 0.0 0.0 5.0 ! a39 m
assign (resid 9 and name hb2 ) (resid 9 and name hn ) 0.0 0.0 5.0 ! a39 m
assign (resid 9 and name hd* ) (resid 9 and name hn ) 0.0 0.0 7.0 ! a43 vw
assign (resid 9 and name hg* ) (resid 9 and name hn ) 0.0 0.0 6.0 !a45 w 
assign (resid 10 and name hn ) (resid 9 and name hn ) 0.0 0.0 2.7 !a14 s 
assign (resid 7 and name he* ) (resid 9 and name hn ) 0.0 0.0 7.0 !a13 m 
assign (resid 7 and name ha  ) (resid 9 and name hn ) 0.0 0.0 6.0 !a w   
assign (resid 11 and name hn ) (resid 9 and name hn ) 0.0 0.0 6.0 !a13 m 
assign (resid 9 and name hb1 ) (resid 9 and name ha ) 0.0 0.0 3.5 !c93 m-s 
assign (resid 9 and name hb2 ) (resid 9 and name ha ) 0.0 0.0 5.0 !c39 w 
assign (resid 9 and name hd* ) (resid 9 and name ha ) 0.0 0.0 7.0 !c40 vw 
assign (resid 9 and name hg1 ) (resid 9 and name ha ) 0.0 0.0 5.0 !c41 w 
assign (resid 9 and name hg2 ) (resid 9 and name ha ) 0.0 0.0 5.0 !c42 w 

!residue SER10                 
assign (resid 8 and name ha ) (resid 10 and name hn ) 0.0 0.0 5.0 ! a189 vw
assign (resid 9 and name ha ) (resid 10 and name hn ) 0.0 0.0 5.0 ! a190 vw
assign (resid 10 and name ha ) (resid 10 and name hn ) 0.0 0.0 3.5 !a177 m 
assign (resid 10 and name hb1 ) (resid 10 and name hn ) 0.0 0.0 5.0 !a178 s 
assign (resid 10 and name hb2 ) (resid 10 and name hn ) 0.0 0.0 5.0 ! a176 w
assign (resid 9 and name hb1 ) (resid 10 and name hn ) 0.0 0.0 5.0 ! a181 w
assign (resid 9 and name hb2 ) (resid 10 and name hn ) 0.0 0.0 5.0 ! a182 w
assign (resid 7 and name hb1 ) (resid 10 and name hn ) 0.0 0.0 6.0 ! a180 w 
assign (resid 7 and name hb2 ) (resid 10 and name hn ) 0.0 0.0 6.0 ! a183 w 
assign (resid 7 and name hn ) (resid 10 and name hn ) 0.0 0.0 6.0 ! a184 vw
assign (resid 7 and name ha ) (resid 10 and name hn ) 0.0 0.0 7.0 ! a184 vw
assign (resid 11 and name hn ) (resid 10 and name hn ) 0.0 0.0 2.7 ! a185 vw
assign (resid 7 and name he* ) (resid 10 and name hn ) 0.0 0.0 7.0 ! a vw

!residue CYS11                 
assign (resid 11 and name ha ) (resid 11 and name hn ) 0.0 0.0 3.5 ! a84 m
assign (resid 10 and name ha ) (resid 11 and name hn ) 0.0 0.0 5.0 !a87 w 
assign (resid 10 and name hb1 ) (resid 11 and name hn ) 0.0 0.0 5.0 !a88 w 
assign (resid 10 and name hb2 ) (resid 11 and name hn ) 0.0 0.0 5.0 ! a85 w
assign (resid 9 and name ha ) (resid 11 and name hn ) 0.0 0.0 6.0 ! a86 vw
assign (resid 9 and name hb* ) (resid 11 and name hn ) 0.0 0.0 7.0 !a91 vw 
assign (resid 11 and name hb1 ) (resid 11 and name hn ) 0.0 0.0 5.0 !a104 w 
assign (resid 11 and name hb2 ) (resid 11 and name hn ) 0.0 0.0 5.0 !b28 m 
assign (resid 12 and name hn ) (resid 11 and name hn ) 0.0 0.0 3.5 !b30 s 
assign (resid 7 and name he* ) (resid 11 and name hn ) 0.0 0.0 7.0 !c18 vw 
assign (resid 13 and name hn  ) (resid 11 and name hn ) 0.0 0.0 6.0 !b w    
assign (resid 11 and name hb1 ) (resid 11 and name ha ) 0.0 0.0 5.0 !c19 s 
assign (resid 11 and name hb2 ) (resid 11 and name ha ) 0.0 0.0 5.0 !c20 w 
assign (resid 16 and name hb1 ) (resid 11 and name ha ) 0.0 0.0 5.0 !c20 w 
assign (resid 16 and name hb2 ) (resid 11 and name ha ) 0.0 0.0 5.0 !c20 w 

!residue ARG12                 
assign (resid 12 and name ha ) (resid 12 and name hn ) 0.0 0.0 3.5 ! a216 m
assign (resid 11 and name ha ) (resid 12 and name hn ) 0.0 0.0 5.0 ! a213 
assign (resid 9 and name ha ) (resid 12 and name hn ) 0.0 0.0 6.0 ! a215 vw
assign (resid 10 and name ha ) (resid 12 and name hn ) 0.0 0.0 5.0 ! a217 vw
assign (resid 12 and name hb1 ) (resid 12 and name hn ) 0.0 0.0 5.0 ! a vw
assign (resid 12 and name hb2 ) (resid 12 and name hn ) 0.0 0.0 3.5 ! a w
assign (resid 12 and name hg1 ) (resid 12 and name hn ) 0.0 0.0 5.0 ! a218 m
assign (resid 12 and name hg2 ) (resid 12 and name hn ) 0.0 0.0 5.0 ! a220 vw
assign (resid 11 and name hb1 ) (resid 12 and name hn ) 0.0 0.0 5.0 ! a221 w
assign (resid 11 and name hb2 ) (resid 12 and name hn ) 0.0 0.0 5.0 ! a222 w
assign (resid 12 and name hd* ) (resid 12 and name hn ) 0.0 0.0 6.0 ! a222 w
assign (resid 12 and name hg1 ) (resid 12 and name he ) 0.0 0.0 5.0 ! a222 w
assign (resid 12 and name hg2 ) (resid 12 and name he ) 0.0 0.0 5.0 ! a222 w
assign (resid 12 and name hb* ) (resid 12 and name he ) 0.0 0.0 6.0 ! a222 w
assign (resid 12 and name hb* ) (resid 12 and name ha ) 0.0 0.0 4.5 ! c104 m

!residue SER13                 
assign (resid 13 and name ha ) (resid 13 and name hn ) 0.0 0.0 3.5 ! a123 w
assign (resid 12 and name ha ) (resid 13 and name hn ) 0.0 0.0 5.0 ! a124 w
assign (resid 11 and name ha ) (resid 13 and name hn ) 0.0 0.0 5.0 ! a122 w
assign (resid 13 and name hb2 ) (resid 13 and name hn ) 0.0 0.0 5.0 ! a125 w
assign (resid 13 and name hb1 ) (resid 13 and name hn ) 0.0 0.0 3.5 ! a128 m
assign (resid 16 and name ha  ) (resid 13 and name hn ) 0.0 0.0 6.0 ! a vw  
assign (resid 16 and name hb1 ) (resid 13 and name hn ) 0.0 0.0 5.0 ! a130 w
assign (resid 16 and name hb2 ) (resid 13 and name hn ) 0.0 0.0 5.0 ! a132 w
assign (resid 12 and name hb1 ) (resid 13 and name hn ) 0.0 0.0 5.0 ! a133 vw
assign (resid 12 and name hb2 ) (resid 13 and name hn ) 0.0 0.0 5.0 !b35 w 
assign (resid 12 and name hg1 ) (resid 13 and name hn ) 0.0 0.0 6.0 !b38 s 
assign (resid 12 and name hg2 ) (resid 13 and name hn ) 0.0 0.0 6.0 !b39 m-w 
assign (resid 13 and name hg ) (resid 13 and name hn ) 0.0 0.0 5.0 !c106 w 
assign (resid 16 and name hn ) (resid 13 and name hg ) 0.0 0.0 6.0 !c107 w 
assign (resid 15 and name hn ) (resid 13 and name hg ) 0.0 0.0 6.0 !c107 w 
assign (resid 15 and name he21 ) (resid 13 and name hg ) 0.0 0.0 6.0 !c107 w 
assign (resid 12 and name hn ) (resid 13 and name hn ) 0.0 0.0 2.7 !c107 w  
assign (resid 16 and name hn ) (resid 13 and name hn ) 0.0 0.0 5.0 !c107 w  
assign (resid 17 and name hn ) (resid 13 and name hn ) 0.0 0.0 5.0 !c107 w  

!residue ARG14                  
assign (resid 14 and name ha ) (resid 14 and name hn ) 0.0 0.0 3.5 ! a14 m 
assign (resid 13 and name ha ) (resid 14 and name hn ) 0.0 0.0 2.7 ! a10 s 
assign (resid 13 and name hb2 ) (resid 14 and name hn ) 0.0 0.0 5.0 ! a15 w 
assign (resid 14 and name hb1 ) (resid 14 and name hn ) 0.0 0.0 2.7 ! a16 w 
assign (resid 14 and name hb2 ) (resid 14 and name hn ) 0.0 0.0 5.0 ! a17 a vw
assign (resid 14 and name hg1 ) (resid 14 and name hn ) 0.0 0.0 5.0 ! a17 w 
assign (resid 14 and name hg2 ) (resid 14 and name hn ) 0.0 0.0 5.0 ! a18 w 
assign (resid 15 and name hn ) (resid 14 and name hn ) 0.0 0.0 3.5 ! a19 m 
assign (resid 17 and name hn ) (resid 14 and name hn ) 0.0 0.0 6.0 ! b7 w-vw 
assign (resid 16 and name hn ) (resid 14 and name hn ) 0.0 0.0 5.0 ! b8 m-w 
assign (resid 13 and name hn ) (resid 14 and name hn ) 0.0 0.0 5.0 ! c68 m 
assign (resid 14 and name hg1 ) (resid 14 and name ha ) 0.0 0.0 5.0 ! c69 w
assign (resid 14 and name hg2 ) (resid 14 and name ha ) 0.0 0.0 5.0 ! c70 w

!residue GLU15                 
assign (resid 13 and name ha ) (resid 15 and name hn ) 0.0 0.0 5.0 !a69 w 
assign (resid 15 and name ha ) (resid 15 and name hn ) 0.0 0.0 2.9 !a71 s 
assign (resid 14 and name ha ) (resid 15 and name hn ) 0.0 0.0 5.0 !a72 w 
assign (resid 13 and name hb1 ) (resid 15 and name hn ) 0.0 0.0 5.0 !a70 m 
assign (resid 13 and name hb2 ) (resid 15 and name hn ) 0.0 0.0 5.0 !a73 w 
assign (resid 15 and name hg* ) (resid 15 and name hn ) 0.0 0.0 4.5 !a76 w 
assign (resid 15 and name hb1 ) (resid 15 and name hn ) 0.0 0.0 5.0 !a77 w 
assign (resid 15 and name hb2 ) (resid 15 and name hn ) 0.0 0.0 5.0 !a78 m 
assign (resid 14 and name hb1 ) (resid 15 and name hn ) 0.0 0.0 5.0 !a79 m 
assign (resid 14 and name hb2 ) (resid 15 and name hn ) 0.0 0.0 5.0 !a80 w 
assign (resid 14 and name hg1 ) (resid 15 and name hn ) 0.0 0.0 5.0 !a81 w
assign (resid 14 and name hg2 ) (resid 15 and name hn ) 0.0 0.0 5.0 !a82 w
assign (resid 15 and name ha ) (resid 15 and name he21 ) 0.0 0.0 6.0 !b27 s
assign (resid 15 and name ha ) (resid 15 and name he22 ) 0.0 0.0 6.0 !b26 m-w
assign (resid 13 and name hb* ) (resid 15 and name he21 ) 0.0 0.0 6.0 !b25 w
assign (resid 15 and name hg* ) (resid 15 and name he22 ) 0.0 0.0 6.0 !c54 OL
assign (resid 15 and name hb* ) (resid 15 and name he21 ) 0.0 0.0 7.0 !c55 m
assign (resid 16 and name hn ) (resid 15 and name hn ) 0.0 0.0 2.7 !c55 m
assign (resid 17 and name hn ) (resid 15 and name hn ) 0.0 0.0 6.0 !c55 m
assign (resid 18 and name hd11 ) (resid 15 and name ha ) 0.0 0.0 5.0 !c w   
assign (resid 18 and name hd12 ) (resid 15 and name ha ) 0.0 0.0 5.0 !c w   
assign (resid 13 and name hn ) (resid 15 and name hn ) 0.0 0.0 6.0 !c55 m
assign (resid 15 and name hn ) (resid 15 and name he22 ) 0.0 0.0 6.0 !c54 OL
assign (resid 15 and name hb* ) (resid 15 and name ha ) 0.0 0.0 3.7 !c54 OL
assign (resid 15 and name hg* ) (resid 15 and name ha ) 0.0 0.0 6.0 !c54 OL

! residue CYS16                
assign (resid 16 and name ha ) (resid 16 and name hn ) 0.0 0.0 2.9 ! a226 m
assign (resid 13 and name ha ) (resid 16 and name hn ) 0.0 0.0 5.0 ! a227 w
assign (resid 13 and name hb1 ) (resid 16 and name hn ) 0.0 0.0 6.0 !a228 w 
assign (resid 15 and name ha ) (resid 16 and name hn ) 0.0 0.0 5.0 ! a229 w
assign (resid 14 and name ha ) (resid 16 and name hn ) 0.0 0.0 6.0 ! a230 w
assign (resid 13 and name hb2 ) (resid 16 and name hn ) 0.0 0.0 5.0 !a231 w 
assign (resid 16 and name hb1 ) (resid 16 and name hn ) 0.0 0.0 5.0 !a233 w 
assign (resid 16 and name hb2 ) (resid 16 and name hn ) 0.0 0.0 5.0 !a234 s 
assign (resid 18 and name hd11 ) (resid 16 and name hn ) 0.0 0.0 5.0 ! a235 w
assign (resid 15 and name hb1 ) (resid 16 and name hn ) 0.0 0.0 3.5 ! a236 vw
assign (resid 15 and name hb2 ) (resid 16 and name hn ) 0.0 0.0 6.0 !a238 w 
assign (resid 15 and name hg* ) (resid 16 and name hn ) 0.0 0.0 6.0 !a239 w 
assign (resid 15 and name hg2 ) (resid 16 and name hn ) 0.0 0.0 5.0 !a240 w 
assign (resid 14 and name hb* ) (resid 16 and name hn ) 0.0 0.0 7.0 !a243 vw 
assign (resid 17 and name hn ) (resid 16 and name hn ) 0.0 0.0 2.7 !a244 vw 
assign (resid 3  and name hd** ) (resid 16 and name hn ) 0.0 0.0 9.5 !a vw    
assign (resid 16 and name hb1 ) (resid 16 and name ha ) 0.0 0.0 5.0 !c10 s 
assign (resid 16 and name hb2 ) (resid 16 and name ha ) 0.0 0.0 5.0 !c12 w 
assign (resid 19 and name hb* ) (resid 16 and name ha ) 0.0 0.0 6.0 !c vw 
assign (resid  4 and name hb1 ) (resid 16 and name ha ) 0.0 0.0 6.0 !c vw 
assign (resid  4 and name hb2 ) (resid 16 and name ha ) 0.0 0.0 6.0 !c vw 

!residue ARG17                 
assign (resid 16 and name ha ) (resid 17 and name hn ) 0.0 0.0 5.0 !a153 w-m 
assign (resid 17 and name ha ) (resid 17 and name hn ) 0.0 0.0 2.9 !a154 SD 
assign (resid 13 and name ha ) (resid 17 and name hn ) 0.0 0.0 6.0 !a 156 vw
assign (resid 14 and name ha ) (resid 17 and name hn ) 0.0 0.0 5.0 !a158a w 
assign (resid 18 and name ha ) (resid 17 and name hn ) 0.0 0.0 6.0 !a159 w 
assign (resid 18 and name hd11 ) (resid 17 and name hn ) 0.0 0.0 4.0 !a160 m 
assign (resid 18 and name hd12 ) (resid 17 and name hn ) 0.0 0.0 4.0 !a163 m 
assign (resid 16 and name hb1 ) (resid 17 and name hn ) 0.0 0.0 5.0 !a161 w 
assign (resid 16 and name hb2 ) (resid 17 and name hn ) 0.0 0.0 5.0 !a167 m 
assign (resid 22 and name hb1 ) (resid 17 and name hn ) 0.0 0.0 6.0 !a162 w 
assign (resid 22 and name hb2 ) (resid 17 and name hn ) 0.0 0.0 6.0 !a166 vw
assign (resid 17 and name hb1 ) (resid 17 and name hn ) 0.0 0.0 5.0 !a166 vw
assign (resid 17 and name hb2 ) (resid 17 and name hn ) 0.0 0.0 5.0 !a164 vw
assign (resid 15 and name ha  ) (resid 17 and name hn ) 0.0 0.0 5.0 !a w    
assign (resid 18 and name hd11 ) (resid 17 and name ha ) 0.0 0.0 5.0 !c47 OL
assign (resid 18 and name hd12 ) (resid 17 and name ha ) 0.0 0.0 5.0 !c48 m
assign (resid 17 and name hb* ) (resid 17 and name ha ) 0.0 0.0 4.5 !c61 m
assign (resid 17 and name hg* ) (resid 17 and name ha ) 0.0 0.0 6.0 !c62 w
assign (resid 22 and name hb2 ) (resid 17 and name ha ) 0.0 0.0 5.0 !c62 w
assign (resid 22 and name hb1 ) (resid 17 and name ha ) 0.0 0.0 5.0 !c62 w
assign (resid 17 and name hd* ) (resid 17 and name he ) 0.0 0.0 6.0 !a290 w
assign (resid 22 and name hb1 ) (resid 17 and name he ) 0.0 0.0 6.0 !a294 vw
assign (resid 22 and name hb2 ) (resid 17 and name he ) 0.0 0.0 6.0 !a297 vw
assign (resid 17 and name hb1 ) (resid 17 and name he ) 0.0 0.0 6.0 !a298 w
assign (resid 17 and name hb2 ) (resid 17 and name he ) 0.0 0.0 6.0 !a299 w
assign (resid 17 and name hg1 ) (resid 17 and name he ) 0.0 0.0 6.0 !a300 w 
assign (resid 17 and name hg2 ) (resid 17 and name he ) 0.0 0.0 6.0 !a301 w 

!residue HYP18                 
assign (resid 18 and name hb1 ) (resid 18 and name ha ) 0.0 0.0 3.5 ! c27 OL
assign (resid 18 and name hb2 ) (resid 18 and name ha ) 0.0 0.0 3.5 ! c28 m
assign (resid 18 and name hb* ) (resid 18 and name hg ) 0.0 0.0 3.7 ! c31 s
assign (resid 18 and name hd11 ) (resid 18 and name ha ) 0.0 0.0 5.0 ! c23 w
assign (resid 18 and name hd12 ) (resid 18 and name ha ) 0.0 0.0 5.0 ! c25 w
assign (resid 18 and name hd12 ) (resid 18 and name hg ) 0.0 0.0 3.5 ! c30 s
assign (resid 18 and name hd11 ) (resid 18 and name hg ) 0.0 0.0 3.5 ! c29 m
assign (resid 18 and name hb2 ) (resid 18 and name hd11 ) 0.0 0.0 5.0 !c74 s 
assign (resid 18 and name hb1 ) (resid 18 and name hd11 ) 0.0 0.0 5.0 !c73 w 
assign (resid 18 and name hb1 ) (resid 18 and name hd12 ) 0.0 0.0 5.0 !c98 w 
assign (resid 18 and name hb2 ) (resid 18 and name hd12 ) 0.0 0.0 5.0 !c99 w 
assign (resid 17 and name hg* ) (resid 18 and name hd11 ) 0.0 0.0 6.0 !c75 w 
assign (resid 17 and name hg* ) (resid 18 and name hd12 ) 0.0 0.0 6.0 !c w 
assign (resid 17 and name hb* ) (resid 18 and name hd11 ) 0.0 0.0 6.0 !c75 w 
assign (resid 17 and name hb* ) (resid 18 and name hd12 ) 0.0 0.0 6.0 !c w 

!residue HIS19                 
assign (resid 19 and name ha ) (resid 19 and name hn ) 0.0 0.0 3.5 ! a140 m
assign (resid 16 and name ha ) (resid 19 and name hn ) 0.0 0.0 5.0 ! a136 w-m
assign (resid 17 and name ha ) (resid 19 and name hn ) 0.0 0.0 5.0 ! a OL
assign (resid 18 and name ha ) (resid 19 and name hn ) 0.0 0.0 3.5 !a137 w-m 
assign (resid 18 and name hg ) (resid 19 and name hn ) 0.0 0.0 5.0 !a138 w 
assign (resid 18 and name hd11 ) (resid 19 and name hn ) 0.0 0.0 5.0 !a141 w 
assign (resid 18 and name hd12 ) (resid 19 and name hn ) 0.0 0.0 5.0 !a144 m 
assign (resid 22 and name hb1 ) (resid 19 and name hn ) 0.0 0.0 5.0 !a143 w 
assign (resid 22 and name hb2 ) (resid 19 and name hn ) 0.0 0.0 5.0 !a145 w 
assign (resid 17 and name hb* ) (resid 19 and name hn ) 0.0 0.0 6.0 !a150 w 
assign (resid 17 and name hn ) (resid 19 and name hn ) 0.0 0.0 5.0 !b w
assign (resid 22 and name H2 ) (resid 19 and name hn ) 0.0 0.0 6.0 !b36 w
assign (resid 22 and name hn ) (resid 19 and name hn ) 0.0 0.0 5.0 !b36 w
assign (resid 19 and name hd1 ) (resid 19 and name hn ) 0.0 0.0 5.5 !b36 w


! ring hd2               
assign (resid 16 and name ha ) (resid 19 and name hd2 ) 0.0 0.0 4.0 !a248 m
assign (resid 18 and name ha ) (resid 19 and name hd2 ) 0.0 0.0 6.5 !a302 w
assign (resid 19 and name ha ) (resid 19 and name hd2 ) 0.0 0.0 5.5 !a250 w
assign (resid 17 and name ha ) (resid 19 and name hd2 ) 0.0 0.0 6.5 !a vw   
assign (resid 19 and name hb1 ) (resid 19 and name hd2 ) 0.0 0.0 5.5 !a303 w
assign (resid 19 and name hb2 ) (resid 19 and name hd2 ) 0.0 0.0 5.5 !a262 w
assign (resid 4 and name hb1 ) (resid 19 and name hd2 ) 0.0 0.0 5.5 !a251 vw
assign (resid 4 and name hb2 ) (resid 19 and name hd2 ) 0.0 0.0 5.5 !a252 vw
assign (resid 18 and name hd11 ) (resid 19 and name hd2 ) 0.0 0.0 5.5 !a305 vw
assign (resid 18 and name hd12 ) (resid 19 and name hd2 ) 0.0 0.0 5.5 !a253 vw 
assign (resid 18 and name hb* ) (resid 19 and name hd2 ) 0.0 0.0 6.5 !a306 vw 
assign (resid 22 and name hb2 ) (resid 19 and name hd2 ) 0.0 0.0 6.5 !a307 vw 


!residue ARG20                 
assign (resid 20 and name ha ) (resid 20 and name hn ) 0.0 0.0 3.5 ! A m 
assign (resid 19 and name ha ) (resid 20 and name hn ) 0.0 0.0 5.0 ! a w  
assign (resid 20 and name hb* ) (resid 20 and name hn ) 0.0 0.0 3.7 ! a4 s-m
assign (resid 20 and name hg* ) (resid 20 and name hn ) 0.0 0.0 6.0 ! a5 w
assign (resid 19 and name hb* ) (resid 20 and name hn ) 0.0 0.0 4.5 ! a6 vw
assign (resid 20 and name hd* ) (resid 20 and name hn ) 0.0 0.0 7.0 ! a7 w
assign (resid 22 and name hn ) (resid 20 and name hn ) 0.0 0.0 5.0 ! b2 w
assign (resid 19 and name hn ) (resid 20 and name hn ) 0.0 0.0 5.0 ! b3 w
assign (resid 20 and name hg* ) (resid 20 and name he ) 0.0 0.0 6.0 ! b4 s
assign (resid 20 and name hb* ) (resid 20 and name he ) 0.0 0.0 6.0 ! b4 s

!residue CYS21                 
assign (resid 20 and name ha ) (resid 21 and name hn ) 0.0 0.0 5.0 ! a48 m
assign (resid 21 and name ha ) (resid 21 and name hn ) 0.0 0.0 3.5 ! a47 m
assign (resid 21 and name hb1 ) (resid 21 and name hn ) 0.0 0.0 5.0 !a50 w 
assign (resid 21 and name hb2 ) (resid 21 and name hn ) 0.0 0.0 3.5 !a53 s 
assign (resid 20 and name hb* ) (resid 21 and name hn ) 0.0 0.0 6.0 !a51 w 
assign (resid 19 and name hb* ) (resid 21 and name hn ) 0.0 0.0 6.0 !a54 w 
assign (resid 19 and name hn ) (resid 21 and name hn ) 0.0 0.0 5.0 !b17 w 
assign (resid 19 and name ha ) (resid 21 and name hn ) 0.0 0.0 5.0 !b17 w 
assign (resid 5 and name hb2 ) (resid 21 and name ha ) 0.0 0.0 6.0 !c100 w 
assign (resid 21 and name hb1 ) (resid 21 and name ha ) 0.0 0.0 3.5 !c101 m-s 
assign (resid 21 and name hb2 ) (resid 21 and name ha ) 0.0 0.0 3.5 !c102 m-s 

! residue CYS22                
assign (resid 22 and name ha ) (resid 22 and name hn ) 0.0 0.0 3.5 ! a186 m
assign (resid 21 and name ha ) (resid 22 and name hn ) 0.0 0.0 5.0 ! a187 w
assign (resid 20 and name ha ) (resid 22 and name hn ) 0.0 0.0 5.0 ! a188 w
assign (resid 21 and name hb1 ) (resid 22 and name hn ) 0.0 0.0 6.0 ! a189 w
assign (resid 22 and name hb1 ) (resid 22 and name hn ) 0.0 0.0 5.0 ! a192 w
assign (resid 22 and name hb2 ) (resid 22 and name hn ) 0.0 0.0 5.0 ! a193 s
assign (resid 19 and name ha ) (resid 22 and name hn ) 0.0 0.0 6.0 !a194 vw 
assign (resid 22 and name hb1 ) (resid 22 and name ha ) 0.0 0.0 5.0 !c16 s? 
assign (resid 22 and name hb2 ) (resid 22 and name ha ) 0.0 0.0 5.0 !c17 w 
assign (resid 11 and name hb* ) (resid 22 and name ha ) 0.0 0.0 7.0 !c17 w 
assign (resid 11 and name ha  ) (resid 22 and name hb1 ) 0.0 0.0 6.0 !c17 w 
assign (resid 11 and name ha  ) (resid 22 and name hb2 ) 0.0 0.0 6.0 !c17 w 
assign (resid 11 and name hb* ) (resid 22 and name hb* ) 0.0 0.0 7.0 !c17 w 

!Terminal NH2                 
assign (resid 22 and name ha ) (resid 22 and name h1 ) 0.0 0.0 3.5 !a261 m-w
assign (resid 22 and name ha ) (resid 22 and name h2 ) 0.0 0.0 5.0 !a283 m-w
assign (resid 21 and name ha ) (resid 22 and name h1 ) 0.0 0.0 6.0 !a262 w
assign (resid 21 and name ha ) (resid 22 and name h2 ) 0.0 0.0 6.0 !a284 w
assign (resid 20 and name ha ) (resid 22 and name h1 ) 0.0 0.0 6.0 !a263 w
assign (resid 20 and name ha ) (resid 22 and name h2 ) 0.0 0.0 6.0 !a285 w
assign (resid 19 and name ha ) (resid 22 and name h1 ) 0.0 0.0 6.0 !a264 vw
assign (resid 19 and name ha ) (resid 22 and name h2 ) 0.0 0.0 6.0 !a286 vw
assign (resid 22 and name hb1 ) (resid 22 and name h1 ) 0.0 0.0 5.0 !a265 w
assign (resid 22 and name hb2 ) (resid 22 and name h2 ) 0.0 0.0 5.0 !a287 w
assign (resid 22 and name hb2 ) (resid 22 and name h1 ) 0.0 0.0 5.0 !a266 m
assign (resid 22 and name hb2 ) (resid 22 and name h2 ) 0.0 0.0 5.0 !a288 m
assign (resid 22 and name hn ) (resid 22 and name h1 ) 0.0 0.0 3.5 !b43 m-s
assign (resid 22 and name hn ) (resid 22 and name h2 ) 0.0 0.0 3.5 !b44 m-s

! Hbonds                
assign (resid 16 and name o )(resid 19 and name hn ) 1.88 0.3 0.42   
assign (resid 16 and name o )(resid 19 and name n ) 1.88 0.3 1.32   
assign (resid 10 and name o )(resid 13 and name hn ) 1.88 0.3 0.42   
assign (resid 10 and name o )(resid 13 and name n ) 1.88 0.3 1.32   
assign (resid 13 and name o )(resid 17 and name hn ) 1.88 0.3 0.42   
assign (resid 13 and name o )(resid 17 and name n ) 1.88 0.3 1.32   
assign (resid 19 and name o )(resid 22 and name hn ) 1.88 0.3 0.42   
assign (resid 19 and name o )(resid 22 and name n ) 1.88 0.3 1.32   
assign (resid  3 and name o )(resid  7 and name hn ) 1.88 0.3 0.42   
assign (resid  3 and name o )(resid  7 and name n ) 1.88 0.3 1.32   
assign (resid  7 and name o )(resid 10 and name hn ) 1.88 0.3 0.42   
assign (resid  7 and name o )(resid 10 and name n ) 1.88 0.3 1.32   

!dihedral angles

! phi angles
!! 1   
 assign (resid  11 and name C )   (resid  12 and name N ) 
        (resid  12 and name CA)   (resid  12 and name C )   1 -120.0   40.0  2
!! 2   
 assign (resid  13 and name C )   (resid  14 and name N ) 
        (resid  14 and name CA)   (resid  14 and name C )   1 -65.0    30.0  2
!! 3   
 assign (resid  14 and name C )   (resid  15 and name N ) 
        (resid  15 and name CA)   (resid  15 and name C )   1 -65.0    30.0  2
!! 4
 assign (resid  15 and name C )   (resid  16 and name N ) 
        (resid  16 and name CA)   (resid  16 and name C )   1 -120.0   40.0  2
!!  5    
 assign (resid 16 and name C )    (resid  17 and name N )
        (resid 17 and name CA)    (resid  17 and name C )   1 -65.0   30.0  2
!!  6
 assign (resid 21 and name C )    (resid  22 and name N )
        (resid 22 and name CA)    (resid  22 and name C )   1 -120.0  30.0  2
!!  7
 assign (resid  6 and name C )    (resid   7 and name N )
        (resid  7 and name CA)    (resid   7 and name C )   1 -120.0   40.0  2
!!  8
 assign (resid  9 and name C )    (resid  10 and name N )
        (resid 10 and name CA)    (resid  10 and name C )   1 -65.0   30.0  2
!!  9
 assign (resid 19 and name C )    (resid  20 and name N )
        (resid 20 and name CA)    (resid  20 and name C )   1 -65.0   30.0  2
!! 10
 assign (resid  2 and name C )    (resid   3 and name N )
        (resid  3 and name CA)    (resid   3 and name C )   1 -65.0   30.0  2
!! 11
 assign (resid  3 and name C )    (resid   4 and name N )
        (resid  4 and name CA)    (resid   4 and name C )   1 -65.0   30.0  2
!! 12
 assign (resid 20 and name C )    (resid  21 and name N )
        (resid 21 and name CA)    (resid  21 and name C )   1 -90.0   70.0  2
!! 13
 assign (resid 18 and name C )    (resid  19 and name N )
        (resid 19 and name CA)    (resid  19 and name C )   1 -65.0   30.0  2
!! 14
 assign (resid  1 and name C )    (resid   2 and name N )
        (resid  2 and name CA)    (resid   2 and name C )   1 -90.0   70.0  2
!! 15
 assign (resid  4 and name C )    (resid   5 and name N )
        (resid  5 and name CA)    (resid   5 and name C )   1 -65.0   30.0  2
!! 16
 assign (resid  8 and name C )    (resid   9 and name N )
        (resid  9 and name CA)    (resid   9 and name C )   1 -65.0   30.0  2
!! 17
 assign (resid 10 and name C )    (resid  11 and name N )
        (resid 11 and name CA)    (resid  11 and name C )   1 -65.0   30.0  2
!! 18
 assign (resid  7 and name C )    (resid   8 and name N )
        (resid  8 and name CA)    (resid   8 and name C )   1 -65.0   40.0  2
!! 18
 assign (resid  7 and name N  )    (resid   7 and name CA )
        (resid  7 and name C )    (resid   8 and name N )   1 120.0  120.0  2
!! 19
 assign (resid 17 and name C )    (resid  18 and name N )
        (resid 18 and name CA)    (resid  18 and name C )   1 -65.0   40.0  2
!! 20
 assign (resid 17 and name  N )    (resid  17 and name CA )
        (resid 17 and name  C )    (resid  18 and name N  )   1 -60.0   60.0  2

! chi angles
  !!    1
 assign (resid  15 and name N )   (resid  15 and name CA) 
        (resid  15 and name CB)   (resid  15 and name CG)   1 180.0   30.0  2
  !!    2
 assign (resid  14 and name N )   (resid  14 and name CA) 
        (resid  14 and name CB)   (resid  14 and name CG)   1 180.0   30.0  2
  !!    3
 assign (resid   4 and name N )   (resid   4 and name CA) 
        (resid   4 and name CB)   (resid   4 and name SG)   1 -60.0   30.0  2
  !!    4
 assign (resid   7 and name N )   (resid   7 and name CA) 
        (resid   7 and name CB)   (resid   7 and name CG)   1  60.0   30.0  2
  !!    5
 assign (resid  10 and name N )   (resid  10 and name CA) 
        (resid  10 and name CB)   (resid  10 and name OG)   1 -60.0   30.0  2
  !!    6
 assign (resid  12 and name N )   (resid  12 and name CA) 
        (resid  12 and name CB)   (resid  12 and name CG)   1 180.0   30.0  2
  !!    7
 assign (resid  16 and name N )   (resid  16 and name CA) 
        (resid  16 and name CB)   (resid  16 and name SG)   1 -60.0   30.0  2
  !!    8
 assign (resid  19 and name N )   (resid  19 and name CA) 
        (resid  19 and name CB)   (resid  19 and name CG)   1 -60.0   30.0  2
  !!    9
 assign (resid  20 and name N )   (resid  20 and name CA) 
        (resid  20 and name CB)   (resid  20 and name CG)   1 -60.0   30.0  2
  !!    10
 assign (resid  21 and name N )   (resid  21 and name CA) 
        (resid  21 and name CB)   (resid  21 and name SG)   1 -60.0   30.0  2
  !!    11
 assign (resid  22 and name N )   (resid  22 and name CA) 
        (resid  22 and name CB)   (resid  22 and name SG)   1 -60.0   30.0  2


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    HN   PCA   1           HN       GLP   1  -6.671   4.271   0.706
    2    HA   PCA   1           HA       GLP   1  -7.098   3.860   3.247
    3   1HB   PCA   1          1HB       GLP   1  -7.266   1.689   3.934
    4   2HB   PCA   1          2HB       GLP   1  -5.789   1.210   3.146
    5   1HG   PCA   1          1HG       GLP   1  -8.569   1.200   2.068
    6   2HG   PCA   1          2HG       GLP   1  -7.188   0.176   1.621
    7    H    ARG   2           H        ARG   2  -5.138   2.774   4.763
    8    HA   ARG   2           HA       ARG   2  -2.840   4.528   4.182
    9   1HB   ARG   2          2HB       ARG   2  -3.442   2.716   6.571
   10   2HB   ARG   2          1HB       ARG   2  -2.140   3.886   6.509
   11   1HG   ARG   2          2HG       ARG   2  -3.804   5.720   6.227
   12   2HG   ARG   2          1HG       ARG   2  -5.109   4.550   6.322
   13   1HD   ARG   2          2HD       ARG   2  -4.361   3.885   8.606
   14   2HD   ARG   2          1HD       ARG   2  -3.057   5.061   8.534
   15    HE   ARG   2           HE       ARG   2  -5.865   5.624   9.028
   16   1HH1  ARG   2          1HH1      ARG   2  -2.896   6.896   7.761
   17   2HH1  ARG   2          2HH1      ARG   2  -3.354   8.541   8.043
   18   1HH2  ARG   2          1HH2      ARG   2  -6.459   7.694   9.393
   19   2HH2  ARG   2          2HH2      ARG   2  -5.401   9.002   8.979
   20    H    LEU   3           H        LEU   3  -3.037   2.574   2.329
   21    HA   LEU   3           HA       LEU   3  -1.649   0.152   2.790
   22   1HB   LEU   3          2HB       LEU   3  -1.981   1.775   0.226
   23   2HB   LEU   3          1HB       LEU   3  -1.554   0.076   0.282
   24    HG   LEU   3           HG       LEU   3  -4.184   1.185   1.338
   25   1HD1  LEU   3          1HD1      LEU   3  -3.983   1.314  -1.145
   26   2HD1  LEU   3          2HD1      LEU   3  -5.134   0.074  -0.684
   27   3HD1  LEU   3          3HD1      LEU   3  -3.519  -0.379  -1.205
   28   1HD2  LEU   3          1HD2      LEU   3  -3.205  -1.685   0.916
   29   2HD2  LEU   3          2HD2      LEU   3  -4.807  -1.224   1.466
   30   3HD2  LEU   3          3HD2      LEU   3  -3.412  -0.926   2.484
   31    H    CYS   4           H        CYS   4   0.032   0.827   0.299
   32    HA   CYS   4           HA       CYS   4   2.541   0.419   0.972
   33   1HB   CYS   4          2HB       CYS   4   1.835   2.620  -0.926
   34   2HB   CYS   4          1HB       CYS   4   3.287   1.724  -0.888
   35    H    CYS   5           H        CYS   5   1.365   3.748   0.924
   36    HA   CYS   5           HA       CYS   5   3.858   4.541   2.317
   37   1HB   CYS   5          2HB       CYS   5   2.842   5.671   0.222
   38   2HB   CYS   5          1HB       CYS   5   1.695   6.404   1.305
   39    H    GLY   6           H        GLY   6   0.566   3.977   3.041
   40   1HA   GLY   6          2HA       GLY   6   0.309   5.730   5.325
   41   2HA   GLY   6          1HA       GLY   6  -0.692   4.322   4.994
   42    H    PHE   7           H        PHE   7   0.764   2.220   5.103
   43    HA   PHE   7           HA       PHE   7   2.499   2.309   7.513
   44   1HB   PHE   7          2HB       PHE   7   1.369   0.211   8.367
   45   2HB   PHE   7          1HB       PHE   7   0.323   1.602   8.341
   46    HD1  PHE   7           HD1      PHE   7   1.225  -1.209   5.955
   47    HD2  PHE   7           HD2      PHE   7  -1.842   1.198   7.677
   48    HE1  PHE   7           HE1      PHE   7  -0.452  -2.442   4.694
   49    HE2  PHE   7           HE2      PHE   7  -3.522  -0.052   6.405
   50    HZ   PHE   7           HZ       PHE   7  -2.822  -1.874   4.899
   51    HA   HYP   8           HA       HYP   8   5.393   0.282   5.202
   52   1HB   HYP   8          1HB       HYP   8   6.798   0.709   6.940
   53   2HB   HYP   8          2HB       HYP   8   6.885  -1.034   7.008
   54   1HD   HYP   8          1HD1      HYP   8   4.403   1.656   8.384
   55   2HD   HYP   8          2HD1      HYP   8   3.450   0.216   8.793
   56    HOD  HYP   8           HD2      HYP   8   5.796   0.472  10.212
   57    HG   HYP   8           HG       HYP   8   5.267  -1.189   8.701
   58    H    LYS   9           H        LYS   9   3.075  -1.679   6.688
   59    HA   LYS   9           HA       LYS   9   4.069  -4.274   6.015
   60   1HB   LYS   9          2HB       LYS   9   1.163  -3.351   6.188
   61   2HB   LYS   9          1HB       LYS   9   1.697  -5.016   6.207
   62   1HG   LYS   9          2HG       LYS   9   3.026  -4.578   8.278
   63   2HG   LYS   9          1HG       LYS   9   2.448  -2.926   8.299
   64   1HD   LYS   9          2HD       LYS   9   0.688  -5.410   8.513
   65   2HD   LYS   9          1HD       LYS   9   1.155  -4.386   9.852
   66   1HE   LYS   9          2HE       LYS   9  -0.547  -3.488   7.478
   67   2HE   LYS   9          1HE       LYS   9  -1.128  -3.832   9.095
   68   1HZ   LYS   9          1HZ       LYS   9  -0.808  -1.488   8.785
   69   2HZ   LYS   9          2HZ       LYS   9   0.823  -1.728   8.376
   70   3HZ   LYS   9          3HZ       LYS   9   0.283  -2.077   9.949
   71    H    SER  10           H        SER  10   2.295  -1.811   4.092
   72    HA   SER  10           HA       SER  10   1.945  -3.677   1.886
   73   1HB   SER  10          2HB       SER  10   1.546  -0.715   2.255
   74   2HB   SER  10          1HB       SER  10   1.106  -1.548   0.741
   75    HG   SER  10           HG       SER  10  -0.488  -2.487   1.760
   76    H    CYS  11           H        CYS  11   4.423  -1.427   2.894
   77    HA   CYS  11           HA       CYS  11   5.691  -0.856   0.440
   78   1HB   CYS  11          2HB       CYS  11   6.949  -1.279   3.137
   79   2HB   CYS  11          1HB       CYS  11   7.820  -0.686   1.760
   80    H    ARG  12           H        ARG  12   5.466  -3.909   1.871
   81    HA   ARG  12           HA       ARG  12   7.979  -4.984   0.840
   82   1HB   ARG  12          2HB       ARG  12   6.827  -5.793   2.882
   83   2HB   ARG  12          1HB       ARG  12   5.477  -6.353   1.913
   84   1HG   ARG  12          2HG       ARG  12   6.987  -7.960   0.728
   85   2HG   ARG  12          1HG       ARG  12   8.343  -7.380   1.681
   86   1HD   ARG  12          2HD       ARG  12   5.843  -8.749   2.798
   87   2HD   ARG  12          1HD       ARG  12   7.428  -9.478   2.618
   88    HE   ARG  12           HE       ARG  12   8.264  -8.159   4.411
   89   1HH1  ARG  12          1HH1      ARG  12   4.930  -7.447   3.714
   90   2HH1  ARG  12          2HH1      ARG  12   4.694  -6.616   5.213
   91   1HH2  ARG  12          1HH2      ARG  12   7.968  -7.110   6.294
   92   2HH2  ARG  12          2HH2      ARG  12   6.429  -6.419   6.690
   93    H    SER  13           H        SER  13   5.111  -4.086  -0.547
   94    HA   SER  13           HA       SER  13   4.888  -6.159  -2.597
   95   1HB   SER  13          2HB       SER  13   2.846  -4.961  -1.782
   96   2HB   SER  13          1HB       SER  13   3.513  -3.432  -2.376
   97    HG   SER  13           HG       SER  13   3.265  -5.722  -4.007
   98    H    ARG  14           H        ARG  14   5.188  -5.800  -4.795
   99    HA   ARG  14           HA       ARG  14   7.614  -4.548  -5.534
  100   1HB   ARG  14          2HB       ARG  14   6.606  -6.471  -6.754
  101   2HB   ARG  14          1HB       ARG  14   5.255  -5.482  -7.243
  102   1HG   ARG  14          2HG       ARG  14   6.719  -5.709  -9.146
  103   2HG   ARG  14          1HG       ARG  14   6.845  -4.054  -8.602
  104   1HD   ARG  14          2HD       ARG  14   8.833  -6.267  -7.976
  105   2HD   ARG  14          1HD       ARG  14   9.070  -5.010  -9.182
  106    HE   ARG  14           HE       ARG  14   8.661  -3.529  -6.937
  107   1HH1  ARG  14          1HH1      ARG  14  10.665  -6.281  -7.619
  108   2HH1  ARG  14          2HH1      ARG  14  11.865  -5.831  -6.456
  109   1HH2  ARG  14          1HH2      ARG  14  10.181  -2.947  -5.470
  110   2HH2  ARG  14          2HH2      ARG  14  11.591  -3.921  -5.225
  111    H    GLN  15           H        GLN  15   4.283  -3.625  -6.011
  112    HA   GLN  15           HA       GLN  15   4.775  -1.164  -7.426
  113   1HB   GLN  15          2HB       GLN  15   2.698  -2.542  -7.581
  114   2HB   GLN  15          1HB       GLN  15   2.315  -2.160  -5.922
  115   1HG   GLN  15          2HG       GLN  15   2.496  -0.120  -8.184
  116   2HG   GLN  15          1HG       GLN  15   1.003  -0.791  -7.562
  117   1HE2  GLN  15          1HE2      GLN  15   1.459  -0.634  -4.767
  118   2HE2  GLN  15          2HE2      GLN  15   1.602   1.003  -4.336
  119    H    CYS  16           H        CYS  16   4.347  -1.958  -4.014
  120    HA   CYS  16           HA       CYS  16   4.144   0.819  -3.181
  121   1HB   CYS  16          2HB       CYS  16   4.724  -1.600  -1.532
  122   2HB   CYS  16          1HB       CYS  16   4.361  -0.042  -0.929
  123    H    LYS  17           H        LYS  17   6.801  -1.404  -3.486
  124    HA   LYS  17           HA       LYS  17   8.734  -0.511  -1.763
  125   1HB   LYS  17          2HB       LYS  17   8.953  -2.377  -3.349
  126   2HB   LYS  17          1HB       LYS  17   9.076  -1.291  -4.696
  127   1HG   LYS  17          2HG       LYS  17  11.080  -1.423  -2.411
  128   2HG   LYS  17          1HG       LYS  17  11.286  -2.298  -3.895
  129   1HD   LYS  17          2HD       LYS  17  11.377   0.745  -3.548
  130   2HD   LYS  17          1HD       LYS  17  12.674  -0.333  -3.947
  131   1HE   LYS  17          2HE       LYS  17  10.279   0.124  -5.757
  132   2HE   LYS  17          1HE       LYS  17  11.868   0.832  -5.965
  133   1HZ   LYS  17          1HZ       LYS  17  12.400  -0.951  -7.103
  134   2HZ   LYS  17          2HZ       LYS  17  10.946  -1.729  -6.701
  135   3HZ   LYS  17          3HZ       LYS  17  12.293  -1.867  -5.676
  136    HA   HYP  18           HA       HYP  18  10.291   2.995  -4.461
  137   1HB   HYP  18          1HB       HYP  18  10.177   2.404  -6.627
  138   2HB   HYP  18          2HB       HYP  18   9.064   3.735  -6.755
  139   1HD   HYP  18          1HD1      HYP  18   7.702   0.100  -5.357
  140   2HD   HYP  18          2HD1      HYP  18   6.703   1.514  -4.999
  141    HOD  HYP  18           HD2      HYP  18   7.889   0.111  -7.474
  142    HG   HYP  18           HG       HYP  18   7.268   2.371  -6.985
  143    H    HIS  19           H        HIS  19   7.656   3.171  -2.758
  144    HA   HIS  19           HA       HIS  19   6.698   5.857  -3.433
  145   1HB   HIS  19          2HB       HIS  19   6.102   4.003  -1.084
  146   2HB   HIS  19          1HB       HIS  19   5.307   5.549  -1.334
  147    HD1  HIS  19           HD1      HIS  19   3.104   4.152  -1.647
  148    HD2  HIS  19           HD2      HIS  19   5.827   3.471  -4.611
  149    HE1  HIS  19           HE1      HIS  19   1.883   3.036  -3.477
  150    H    ARG  20           H        ARG  20   6.644   7.556  -1.809
  151    HA   ARG  20           HA       ARG  20   9.283   8.266  -0.947
  152   1HB   ARG  20          2HB       ARG  20   6.588   9.458  -0.146
  153   2HB   ARG  20          1HB       ARG  20   8.138  10.228   0.120
  154   1HG   ARG  20          2HG       ARG  20   6.968   9.531  -2.611
  155   2HG   ARG  20          1HG       ARG  20   6.996  11.127  -1.895
  156   1HD   ARG  20          2HD       ARG  20   9.522  11.059  -1.886
  157   2HD   ARG  20          1HD       ARG  20   9.457   9.479  -2.653
  158    HE   ARG  20           HE       ARG  20   8.879  10.480  -4.679
  159   1HH1  ARG  20          1HH1      ARG  20   8.572  12.743  -2.069
  160   2HH1  ARG  20          2HH1      ARG  20   8.339  14.097  -3.124
  161   1HH2  ARG  20          1HH2      ARG  20   8.581  12.180  -6.027
  162   2HH2  ARG  20          2HH2      ARG  20   8.343  13.775  -5.394
  163    H    CYS  21           H        CYS  21   6.629   6.730   0.661
  164    HA   CYS  21           HA       CYS  21   7.817   6.992   3.348
  165   1HB   CYS  21          2HB       CYS  21   5.568   5.329   2.357
  166   2HB   CYS  21          1HB       CYS  21   5.963   5.503   4.039
  167    H    CY3  22           H        CY3  22   7.996   4.894   0.680
  168    HA   CY3  22           HA       CY3  22   9.174   2.669   2.289
  169   1HB   CY3  22          1HB       CY3  22   8.637   1.274   0.354
  170   2HB   CY3  22          2HB       CY3  22   8.127   2.671  -0.548
  171   1HN1  CY3  22          1H        CY3  22  10.066   5.382   0.738
  172   2HN1  CY3  22          2H        CY3  22  11.524   4.901   0.036
  Start of MODEL    2
    1    HN   PCA   1           HN       GLP   1  -7.385   5.925   3.137
    2    HA   PCA   1           HA       GLP   1  -5.484   7.709   2.770
    3   1HB   PCA   1          1HB       GLP   1  -4.277   8.187   4.600
    4   2HB   PCA   1          2HB       GLP   1  -3.664   6.562   4.684
    5   1HG   PCA   1          1HG       GLP   1  -5.596   7.734   6.434
    6   2HG   PCA   1          2HG       GLP   1  -5.074   6.038   6.403
    7    H    ARG   2           H        ARG   2  -3.119   7.104   2.282
    8    HA   ARG   2           HA       ARG   2  -3.171   4.891   0.427
    9   1HB   ARG   2          2HB       ARG   2  -0.897   6.674   1.389
   10   2HB   ARG   2          1HB       ARG   2  -0.711   5.487   0.117
   11   1HG   ARG   2          2HG       ARG   2  -1.036   7.711  -0.858
   12   2HG   ARG   2          1HG       ARG   2  -2.399   6.693  -1.256
   13   1HD   ARG   2          2HD       ARG   2  -3.782   7.799   0.454
   14   2HD   ARG   2          1HD       ARG   2  -2.409   8.780   0.973
   15    HE   ARG   2           HE       ARG   2  -2.612   9.278  -1.738
   16   1HH1  ARG   2          1HH1      ARG   2  -4.814   9.392   0.944
   17   2HH1  ARG   2          2HH1      ARG   2  -5.775  10.648   0.241
   18   1HH2  ARG   2          1HH2      ARG   2  -3.813  10.871  -2.635
   19   2HH2  ARG   2          2HH2      ARG   2  -5.200  11.501  -1.811
   20    H    LEU   3           H        LEU   3  -2.704   2.900   0.805
   21    HA   LEU   3           HA       LEU   3  -2.203   1.755   3.343
   22   1HB   LEU   3          2HB       LEU   3  -1.584   0.577   0.585
   23   2HB   LEU   3          1HB       LEU   3  -1.609  -0.318   2.084
   24    HG   LEU   3           HG       LEU   3  -4.031   0.106   2.344
   25   1HD1  LEU   3          1HD1      LEU   3  -4.308   2.234   1.082
   26   2HD1  LEU   3          2HD1      LEU   3  -5.365   0.997   0.461
   27   3HD1  LEU   3          3HD1      LEU   3  -3.898   1.403  -0.411
   28   1HD2  LEU   3          1HD2      LEU   3  -3.207  -1.103  -0.331
   29   2HD2  LEU   3          2HD2      LEU   3  -4.732  -1.404   0.487
   30   3HD2  LEU   3          3HD2      LEU   3  -3.225  -1.932   1.216
   31    H    CYS   4           H        CYS   4   0.022   1.536   0.650
   32    HA   CYS   4           HA       CYS   4   2.440   0.928   1.709
   33   1HB   CYS   4          2HB       CYS   4   2.250   3.230  -0.230
   34   2HB   CYS   4          1HB       CYS   4   3.503   2.089  -0.030
   35    H    CYS   5           H        CYS   5   1.312   4.233   1.365
   36    HA   CYS   5           HA       CYS   5   3.387   5.241   3.218
   37   1HB   CYS   5          2HB       CYS   5   2.664   6.289   0.957
   38   2HB   CYS   5          1HB       CYS   5   1.231   6.826   1.786
   39    H    GLY   6           H        GLY   6   1.869   3.613   4.571
   40   1HA   GLY   6          2HA       GLY   6   0.549   5.292   6.564
   41   2HA   GLY   6          1HA       GLY   6  -0.547   4.192   5.724
   42    H    PHE   7           H        PHE   7   1.290   2.075   5.358
   43    HA   PHE   7           HA       PHE   7   2.365   1.283   7.931
   44   1HB   PHE   7          2HB       PHE   7   0.810  -0.696   8.204
   45   2HB   PHE   7          1HB       PHE   7   0.009   0.844   8.393
   46    HD1  PHE   7           HD1      PHE   7  -1.824   1.428   6.988
   47    HD2  PHE   7           HD2      PHE   7   0.617  -1.895   5.941
   48    HE1  PHE   7           HE1      PHE   7  -3.436   0.792   5.254
   49    HE2  PHE   7           HE2      PHE   7  -1.001  -2.538   4.208
   50    HZ   PHE   7           HZ       PHE   7  -3.026  -1.197   3.862
   51    HA   HYP   8           HA       HYP   8   5.157  -0.638   5.480
   52   1HB   HYP   8          1HB       HYP   8   6.416  -0.742   7.383
   53   2HB   HYP   8          2HB       HYP   8   6.322  -2.460   7.066
   54   1HD   HYP   8          1HD1      HYP   8   4.046   0.184   8.795
   55   2HD   HYP   8          2HD1      HYP   8   2.874  -1.147   8.827
   56    HOD  HYP   8           HD2      HYP   8   5.067  -1.629  10.433
   57    HG   HYP   8           HG       HYP   8   4.505  -2.767   8.527
   58    H    LYS   9           H        LYS   9   2.514  -2.558   6.375
   59    HA   LYS   9           HA       LYS   9   3.272  -5.080   5.264
   60   1HB   LYS   9          2HB       LYS   9   0.468  -3.843   5.351
   61   2HB   LYS   9          1HB       LYS   9   0.819  -5.500   4.972
   62   1HG   LYS   9          2HG       LYS   9   0.070  -5.355   7.275
   63   2HG   LYS   9          1HG       LYS   9   1.736  -5.881   7.227
   64   1HD   LYS   9          2HD       LYS   9   2.519  -3.634   7.887
   65   2HD   LYS   9          1HD       LYS   9   0.875  -3.015   7.824
   66   1HE   LYS   9          2HE       LYS   9   1.912  -5.207   9.677
   67   2HE   LYS   9          1HE       LYS   9   1.592  -3.543  10.142
   68   1HZ   LYS   9          1HZ       LYS   9  -0.284  -5.688   9.499
   69   2HZ   LYS   9          2HZ       LYS   9  -0.742  -4.088   9.154
   70   3HZ   LYS   9          3HZ       LYS   9  -0.337  -4.531  10.744
   71    H    SER  10           H        SER  10   1.856  -2.111   3.783
   72    HA   SER  10           HA       SER  10   1.749  -3.417   1.179
   73   1HB   SER  10          2HB       SER  10   1.284  -0.582   2.189
   74   2HB   SER  10          1HB       SER  10   0.998  -1.071   0.499
   75    HG   SER  10           HG       SER  10  -0.754  -1.949   1.204
   76    H    CYS  11           H        CYS  11   3.895  -1.080   2.859
   77    HA   CYS  11           HA       CYS  11   5.586  -0.473   0.678
   78   1HB   CYS  11          2HB       CYS  11   6.262  -0.746   3.586
   79   2HB   CYS  11          1HB       CYS  11   7.438  -0.246   2.411
   80    H    ARG  12           H        ARG  12   5.322  -3.435   2.349
   81    HA   ARG  12           HA       ARG  12   7.975  -4.434   1.622
   82   1HB   ARG  12          2HB       ARG  12   6.686  -5.000   3.724
   83   2HB   ARG  12          1HB       ARG  12   5.547  -5.891   2.739
   84   1HG   ARG  12          2HG       ARG  12   7.339  -7.459   2.036
   85   2HG   ARG  12          1HG       ARG  12   8.527  -6.514   2.920
   86   1HD   ARG  12          2HD       ARG  12   7.214  -6.975   5.029
   87   2HD   ARG  12          1HD       ARG  12   6.129  -7.985   4.090
   88    HE   ARG  12           HE       ARG  12   8.054  -9.453   3.555
   89   1HH1  ARG  12          1HH1      ARG  12   8.436  -7.230   6.229
   90   2HH1  ARG  12          2HH1      ARG  12   9.689  -8.180   6.942
   91   1HH2  ARG  12          1HH2      ARG  12   9.632 -10.624   4.473
   92   2HH2  ARG  12          2HH2      ARG  12  10.374 -10.107   5.951
   93    H    SER  13           H        SER  13   5.607  -3.682  -0.335
   94    HA   SER  13           HA       SER  13   5.757  -6.147  -2.037
   95   1HB   SER  13          2HB       SER  13   3.662  -5.371  -3.116
   96   2HB   SER  13          1HB       SER  13   3.410  -5.391  -1.365
   97    HG   SER  13           HG       SER  13   2.919  -3.373  -1.701
   98    H    ARG  14           H        ARG  14   5.736  -5.722  -4.346
   99    HA   ARG  14           HA       ARG  14   7.898  -3.992  -5.132
  100   1HB   ARG  14          2HB       ARG  14   7.406  -6.163  -6.228
  101   2HB   ARG  14          1HB       ARG  14   5.867  -5.542  -6.788
  102   1HG   ARG  14          2HG       ARG  14   7.076  -3.802  -8.139
  103   2HG   ARG  14          1HG       ARG  14   8.610  -4.436  -7.563
  104   1HD   ARG  14          2HD       ARG  14   8.070  -5.318  -9.812
  105   2HD   ARG  14          1HD       ARG  14   8.074  -6.637  -8.641
  106    HE   ARG  14           HE       ARG  14   5.442  -5.796  -8.652
  107   1HH1  ARG  14          1HH1      ARG  14   7.703  -6.798 -11.083
  108   2HH1  ARG  14          2HH1      ARG  14   6.472  -7.443 -12.115
  109   1HH2  ARG  14          1HH2      ARG  14   3.876  -6.603  -9.938
  110   2HH2  ARG  14          2HH2      ARG  14   4.272  -7.332 -11.459
  111    H    GLN  15           H        GLN  15   4.422  -3.817  -5.331
  112    HA   GLN  15           HA       GLN  15   4.133  -1.602  -7.092
  113   1HB   GLN  15          2HB       GLN  15   2.300  -3.126  -6.447
  114   2HB   GLN  15          1HB       GLN  15   2.371  -2.550  -4.794
  115   1HG   GLN  15          2HG       GLN  15   1.712  -0.257  -5.577
  116   2HG   GLN  15          1HG       GLN  15   1.653  -0.850  -7.232
  117   1HE2  GLN  15          1HE2      GLN  15   0.319  -1.717  -3.994
  118   2HE2  GLN  15          2HE2      GLN  15  -1.213  -2.156  -4.579
  119    H    CYS  16           H        CYS  16   4.355  -1.753  -3.578
  120    HA   CYS  16           HA       CYS  16   4.299   1.144  -3.259
  121   1HB   CYS  16          2HB       CYS  16   4.963  -0.976  -1.259
  122   2HB   CYS  16          1HB       CYS  16   4.661   0.682  -0.927
  123    H    LYS  17           H        LYS  17   6.763  -1.174  -3.740
  124    HA   LYS  17           HA       LYS  17   8.941  -0.281  -2.324
  125   1HB   LYS  17          2HB       LYS  17   8.963  -2.254  -3.766
  126   2HB   LYS  17          1HB       LYS  17   8.878  -1.290  -5.212
  127   1HG   LYS  17          2HG       LYS  17  11.166  -2.030  -4.869
  128   2HG   LYS  17          1HG       LYS  17  11.112  -0.293  -4.662
  129   1HD   LYS  17          2HD       LYS  17  11.047  -0.597  -2.177
  130   2HD   LYS  17          1HD       LYS  17  11.061  -2.340  -2.391
  131   1HE   LYS  17          2HE       LYS  17  13.284  -2.142  -3.533
  132   2HE   LYS  17          1HE       LYS  17  13.248  -0.403  -3.263
  133   1HZ   LYS  17          1HZ       LYS  17  13.056  -2.409  -1.101
  134   2HZ   LYS  17          2HZ       LYS  17  13.251  -0.731  -0.933
  135   3HZ   LYS  17          3HZ       LYS  17  14.507  -1.671  -1.587
  136    HA   HYP  18           HA       HYP  18  10.357   2.885  -5.592
  137   1HB   HYP  18          1HB       HYP  18   9.601   2.226  -7.643
  138   2HB   HYP  18          2HB       HYP  18   8.791   3.771  -7.547
  139   1HD   HYP  18          1HD1      HYP  18   8.067   0.152  -6.340
  140   2HD   HYP  18          2HD1      HYP  18   6.777   0.929  -5.409
  141    HOD  HYP  18           HD2      HYP  18   6.506   0.872  -8.087
  142    HG   HYP  18           HG       HYP  18   6.778   2.812  -6.744
  143    H    HIS  19           H        HIS  19   7.650   3.264  -3.659
  144    HA   HIS  19           HA       HIS  19   7.337   6.145  -4.036
  145   1HB   HIS  19          2HB       HIS  19   6.228   4.255  -1.910
  146   2HB   HIS  19          1HB       HIS  19   5.741   5.933  -2.113
  147    HD1  HIS  19           HD1      HIS  19   3.838   6.211  -3.705
  148    HD2  HIS  19           HD2      HIS  19   5.742   2.681  -4.446
  149    HE1  HIS  19           HE1      HIS  19   2.538   5.074  -5.463
  150    H    ARG  20           H        ARG  20   7.960   7.740  -2.749
  151    HA   ARG  20           HA       ARG  20  10.444   7.450  -1.327
  152   1HB   ARG  20          2HB       ARG  20   8.459   9.771  -1.341
  153   2HB   ARG  20          1HB       ARG  20  10.107   9.867  -0.767
  154   1HG   ARG  20          2HG       ARG  20   9.306   9.205  -3.634
  155   2HG   ARG  20          1HG       ARG  20   9.852  10.774  -3.081
  156   1HD   ARG  20          2HD       ARG  20  12.048   9.808  -2.447
  157   2HD   ARG  20          1HD       ARG  20  11.533   8.220  -2.992
  158    HE   ARG  20           HE       ARG  20  11.861  10.625  -4.743
  159   1HH1  ARG  20          1HH1      ARG  20  11.691   7.155  -4.371
  160   2HH1  ARG  20          2HH1      ARG  20  12.124   6.878  -6.021
  161   1HH2  ARG  20          1HH2      ARG  20  12.398  10.254  -6.805
  162   2HH2  ARG  20          2HH2      ARG  20  12.527   8.638  -7.414
  163    H    CYS  21           H        CYS  21   7.182   7.117  -0.412
  164    HA   CYS  21           HA       CYS  21   7.439   7.749   2.414
  165   1HB   CYS  21          2HB       CYS  21   5.492   5.881   1.047
  166   2HB   CYS  21          1HB       CYS  21   5.345   6.491   2.665
  167    H    CY3  22           H        CY3  22   7.929   5.038   0.371
  168    HA   CY3  22           HA       CY3  22   8.697   3.242   2.623
  169   1HB   CY3  22          1HB       CY3  22   8.388   1.448   0.943
  170   2HB   CY3  22          2HB       CY3  22   8.069   2.641  -0.279
  171   1HN1  CY3  22          1H        CY3  22   9.932   5.374   0.385
  172   2HN1  CY3  22          2H        CY3  22  11.472   4.735   0.163
  Start of MODEL    3
    1    HN   PCA   1           HN       GLP   1  -5.715   5.463  -2.875
    2    HA   PCA   1           HA       GLP   1  -6.059   5.392  -0.336
    3   1HB   PCA   1          1HB       GLP   1  -7.498   3.662   0.029
    4   2HB   PCA   1          2HB       GLP   1  -6.059   2.742   0.365
    5   1HG   PCA   1          1HG       GLP   1  -7.794   2.006  -1.608
    6   2HG   PCA   1          2HG       GLP   1  -6.044   1.750  -1.797
    7    H    ARG   2           H        ARG   2  -4.364   5.440   1.019
    8    HA   ARG   2           HA       ARG   2  -1.724   4.634  -0.046
    9   1HB   ARG   2          2HB       ARG   2  -2.526   6.411   2.289
   10   2HB   ARG   2          1HB       ARG   2  -0.870   6.051   1.872
   11   1HG   ARG   2          2HG       ARG   2  -1.521   8.244   0.975
   12   2HG   ARG   2          1HG       ARG   2  -1.131   7.140  -0.320
   13   1HD   ARG   2          2HD       ARG   2  -3.156   8.529  -0.804
   14   2HD   ARG   2          1HD       ARG   2  -3.530   6.827  -0.843
   15    HE   ARG   2           HE       ARG   2  -4.865   7.115   1.086
   16   1HH1  ARG   2          1HH1      ARG   2  -2.849   9.886   0.552
   17   2HH1  ARG   2          2HH1      ARG   2  -3.644  10.836   1.762
   18   1HH2  ARG   2          1HH2      ARG   2  -5.879   8.294   2.616
   19   2HH2  ARG   2          2HH2      ARG   2  -5.387   9.921   2.951
   20    H    LEU   3           H        LEU   3  -1.951   2.369   0.334
   21    HA   LEU   3           HA       LEU   3  -2.209   1.367   3.084
   22   1HB   LEU   3          2HB       LEU   3  -1.369  -0.080   0.518
   23   2HB   LEU   3          1HB       LEU   3  -1.644  -0.855   2.059
   24    HG   LEU   3           HG       LEU   3  -4.029  -0.212   1.997
   25   1HD1  LEU   3          1HD1      LEU   3  -3.946   1.820   0.573
   26   2HD1  LEU   3          2HD1      LEU   3  -5.045   0.634  -0.084
   27   3HD1  LEU   3          3HD1      LEU   3  -3.457   0.843  -0.804
   28   1HD2  LEU   3          1HD2      LEU   3  -3.306  -2.395   1.105
   29   2HD2  LEU   3          2HD2      LEU   3  -3.034  -1.684  -0.478
   30   3HD2  LEU   3          3HD2      LEU   3  -4.662  -1.789   0.170
   31    H    CYS   4           H        CYS   4   0.189   1.334   0.582
   32    HA   CYS   4           HA       CYS   4   2.515   0.444   1.778
   33   1HB   CYS   4          2HB       CYS   4   2.528   2.772  -0.151
   34   2HB   CYS   4          1HB       CYS   4   3.702   1.555   0.098
   35    H    CYS   5           H        CYS   5   1.709   3.833   1.333
   36    HA   CYS   5           HA       CYS   5   3.759   4.792   3.116
   37   1HB   CYS   5          2HB       CYS   5   2.725   6.033   1.146
   38   2HB   CYS   5          1HB       CYS   5   1.320   6.312   2.142
   39    H    GLY   6           H        GLY   6   0.267   4.406   3.409
   40   1HA   GLY   6          2HA       GLY   6  -0.143   5.614   5.929
   41   2HA   GLY   6          1HA       GLY   6  -1.127   4.302   5.286
   42    H    PHE   7           H        PHE   7   0.963   2.417   5.098
   43    HA   PHE   7           HA       PHE   7   2.146   2.030   7.710
   44   1HB   PHE   7          2HB       PHE   7   0.841  -0.082   8.217
   45   2HB   PHE   7          1HB       PHE   7  -0.113   1.382   8.294
   46    HD1  PHE   7           HD1      PHE   7   0.676  -1.536   6.180
   47    HD2  PHE   7           HD2      PHE   7  -1.991   1.702   6.818
   48    HE1  PHE   7           HE1      PHE   7  -0.886  -2.514   4.550
   49    HE2  PHE   7           HE2      PHE   7  -3.556   0.739   5.192
   50    HZ   PHE   7           HZ       PHE   7  -3.007  -1.372   4.054
   51    HA   HYP   8           HA       HYP   8   5.058   0.150   5.189
   52   1HB   HYP   8          1HB       HYP   8   6.528   0.636   6.850
   53   2HB   HYP   8          2HB       HYP   8   6.637  -1.103   6.975
   54   1HD   HYP   8          1HD1      HYP   8   4.215   1.631   8.320
   55   2HD   HYP   8          2HD1      HYP   8   3.263   0.229   8.854
   56    HOD  HYP   8           HD2      HYP   8   6.688  -0.225   9.754
   57    HG   HYP   8           HG       HYP   8   5.068  -1.210   8.730
   58    H    LYS   9           H        LYS   9   2.729  -1.763   6.635
   59    HA   LYS   9           HA       LYS   9   3.744  -4.387   6.130
   60   1HB   LYS   9          2HB       LYS   9   1.650  -3.894   7.493
   61   2HB   LYS   9          1HB       LYS   9   0.839  -3.476   5.992
   62   1HG   LYS   9          2HG       LYS   9   1.192  -5.743   5.095
   63   2HG   LYS   9          1HG       LYS   9   2.052  -6.201   6.551
   64   1HD   LYS   9          2HD       LYS   9  -0.264  -7.021   6.646
   65   2HD   LYS   9          1HD       LYS   9  -0.022  -5.807   7.885
   66   1HE   LYS   9          2HE       LYS   9  -1.128  -4.098   6.450
   67   2HE   LYS   9          1HE       LYS   9  -1.326  -5.292   5.172
   68   1HZ   LYS   9          1HZ       LYS   9  -2.732  -6.571   6.587
   69   2HZ   LYS   9          2HZ       LYS   9  -3.305  -4.973   6.549
   70   3HZ   LYS   9          3HZ       LYS   9  -2.446  -5.535   7.903
   71    H    SER  10           H        SER  10   2.068  -1.980   4.017
   72    HA   SER  10           HA       SER  10   1.997  -3.959   1.853
   73   1HB   SER  10          2HB       SER  10   1.262  -1.017   2.025
   74   2HB   SER  10          1HB       SER  10   1.037  -1.994   0.560
   75    HG   SER  10           HG       SER  10  -0.717  -2.566   1.573
   76    H    CYS  11           H        CYS  11   4.309  -1.683   3.039
   77    HA   CYS  11           HA       CYS  11   5.650  -0.966   0.651
   78   1HB   CYS  11          2HB       CYS  11   6.789  -1.409   3.395
   79   2HB   CYS  11          1HB       CYS  11   7.705  -0.755   2.077
   80    H    ARG  12           H        ARG  12   5.417  -4.074   1.948
   81    HA   ARG  12           HA       ARG  12   8.015  -5.061   1.044
   82   1HB   ARG  12          2HB       ARG  12   6.754  -6.023   2.978
   83   2HB   ARG  12          1HB       ARG  12   5.488  -6.548   1.886
   84   1HG   ARG  12          2HG       ARG  12   7.115  -8.021   0.700
   85   2HG   ARG  12          1HG       ARG  12   8.398  -7.464   1.760
   86   1HD   ARG  12          2HD       ARG  12   7.148  -8.390   3.722
   87   2HD   ARG  12          1HD       ARG  12   5.885  -8.969   2.644
   88    HE   ARG  12           HE       ARG  12   8.526 -10.147   3.018
   89   1HH1  ARG  12          1HH1      ARG  12   5.842  -9.784   0.851
   90   2HH1  ARG  12          2HH1      ARG  12   6.203 -11.241  -0.012
   91   1HH2  ARG  12          1HH2      ARG  12   8.999 -11.983   1.939
   92   2HH2  ARG  12          2HH2      ARG  12   8.016 -12.506   0.610
   93    H    SER  13           H        SER  13   5.094  -4.303  -0.431
   94    HA   SER  13           HA       SER  13   5.235  -6.243  -2.629
   95   1HB   SER  13          2HB       SER  13   3.004  -5.488  -1.800
   96   2HB   SER  13          1HB       SER  13   3.407  -3.819  -2.234
   97    HG   SER  13           HG       SER  13   3.792  -5.802  -4.159
   98    H    ARG  14           H        ARG  14   5.798  -5.805  -4.695
   99    HA   ARG  14           HA       ARG  14   7.872  -3.996  -5.249
  100   1HB   ARG  14          2HB       ARG  14   7.434  -5.987  -6.630
  101   2HB   ARG  14          1HB       ARG  14   5.913  -5.312  -7.173
  102   1HG   ARG  14          2HG       ARG  14   7.661  -5.017  -8.895
  103   2HG   ARG  14          1HG       ARG  14   7.115  -3.460  -8.320
  104   1HD   ARG  14          2HD       ARG  14   9.154  -3.347  -6.809
  105   2HD   ARG  14          1HD       ARG  14   9.669  -4.898  -7.452
  106    HE   ARG  14           HE       ARG  14  10.313  -3.832  -9.444
  107   1HH1  ARG  14          1HH1      ARG  14   8.377  -1.723  -7.493
  108   2HH1  ARG  14          2HH1      ARG  14   8.694  -0.332  -8.474
  109   1HH2  ARG  14          1HH2      ARG  14  10.730  -2.089 -10.700
  110   2HH2  ARG  14          2HH2      ARG  14  10.047  -0.543 -10.317
  111    H    GLN  15           H        GLN  15   4.421  -3.701  -5.794
  112    HA   GLN  15           HA       GLN  15   4.342  -1.290  -7.263
  113   1HB   GLN  15          2HB       GLN  15   2.399  -2.800  -6.909
  114   2HB   GLN  15          1HB       GLN  15   2.361  -2.365  -5.212
  115   1HG   GLN  15          2HG       GLN  15   1.864   0.010  -5.827
  116   2HG   GLN  15          1HG       GLN  15   1.923  -0.423  -7.532
  117   1HE2  GLN  15          1HE2      GLN  15   0.245  -1.345  -4.488
  118   2HE2  GLN  15          2HE2      GLN  15  -1.230  -1.726  -5.236
  119    H    CYS  16           H        CYS  16   4.643  -1.863  -3.829
  120    HA   CYS  16           HA       CYS  16   4.387   0.956  -3.126
  121   1HB   CYS  16          2HB       CYS  16   5.215  -1.371  -1.436
  122   2HB   CYS  16          1HB       CYS  16   4.906   0.231  -0.887
  123    H    LYS  17           H        LYS  17   7.054  -1.167  -3.816
  124    HA   LYS  17           HA       LYS  17   9.143  -0.029  -2.355
  125   1HB   LYS  17          2HB       LYS  17   9.320  -0.950  -5.266
  126   2HB   LYS  17          1HB       LYS  17  10.669  -0.759  -4.175
  127   1HG   LYS  17          2HG       LYS  17   8.352  -2.665  -3.786
  128   2HG   LYS  17          1HG       LYS  17   9.933  -3.120  -4.379
  129   1HD   LYS  17          2HD       LYS  17  10.928  -2.414  -2.191
  130   2HD   LYS  17          1HD       LYS  17   9.324  -1.994  -1.603
  131   1HE   LYS  17          2HE       LYS  17   8.560  -4.327  -1.964
  132   2HE   LYS  17          1HE       LYS  17  10.166  -4.769  -2.528
  133   1HZ   LYS  17          1HZ       LYS  17   9.643  -3.609   0.141
  134   2HZ   LYS  17          2HZ       LYS  17  11.081  -4.318  -0.422
  135   3HZ   LYS  17          3HZ       LYS  17   9.703  -5.278  -0.167
  136    HA   HYP  18           HA       HYP  18  10.023   3.312  -5.683
  137   1HB   HYP  18          1HB       HYP  18   9.190   2.809  -7.719
  138   2HB   HYP  18          2HB       HYP  18   8.063   4.096  -7.369
  139   1HD   HYP  18          1HD1      HYP  18   8.212   0.300  -6.420
  140   2HD   HYP  18          2HD1      HYP  18   6.835   0.779  -5.415
  141    HOD  HYP  18           HD2      HYP  18   6.960   0.576  -8.091
  142    HG   HYP  18           HG       HYP  18   6.385   2.632  -6.673
  143    H    HIS  19           H        HIS  19   7.613   3.157  -3.430
  144    HA   HIS  19           HA       HIS  19   6.799   5.965  -3.492
  145   1HB   HIS  19          2HB       HIS  19   6.376   3.804  -1.364
  146   2HB   HIS  19          1HB       HIS  19   5.618   5.386  -1.355
  147    HD1  HIS  19           HD1      HIS  19   3.259   4.638  -1.773
  148    HD2  HIS  19           HD2      HIS  19   5.743   3.073  -4.607
  149    HE1  HIS  19           HE1      HIS  19   1.809   3.600  -3.475
  150    H    ARG  20           H        ARG  20   7.609   7.565  -2.372
  151    HA   ARG  20           HA       ARG  20  10.260   7.349  -1.249
  152   1HB   ARG  20          2HB       ARG  20   8.237   9.627  -1.052
  153   2HB   ARG  20          1HB       ARG  20   9.955   9.760  -0.717
  154   1HG   ARG  20          2HG       ARG  20  10.472   9.126  -3.072
  155   2HG   ARG  20          1HG       ARG  20   8.758   8.980  -3.414
  156   1HD   ARG  20          2HD       ARG  20   8.463  11.416  -2.809
  157   2HD   ARG  20          1HD       ARG  20  10.200  11.524  -2.557
  158    HE   ARG  20           HE       ARG  20  10.518  11.512  -4.880
  159   1HH1  ARG  20          1HH1      ARG  20   7.302  10.497  -4.080
  160   2HH1  ARG  20          2HH1      ARG  20   6.763  10.517  -5.725
  161   1HH2  ARG  20          1HH2      ARG  20   9.857  11.540  -6.971
  162   2HH2  ARG  20          2HH2      ARG  20   8.228  11.114  -7.384
  163    H    CYS  21           H        CYS  21   7.145   6.867  -0.040
  164    HA   CYS  21           HA       CYS  21   7.605   7.508   2.766
  165   1HB   CYS  21          2HB       CYS  21   5.593   5.613   1.535
  166   2HB   CYS  21          1HB       CYS  21   5.535   6.268   3.145
  167    H    CY3  22           H        CY3  22   7.925   4.809   0.644
  168    HA   CY3  22           HA       CY3  22   8.892   2.987   2.797
  169   1HB   CY3  22          1HB       CY3  22   8.625   1.233   1.079
  170   2HB   CY3  22          2HB       CY3  22   8.202   2.430  -0.105
  171   1HN1  CY3  22          1H        CY3  22   9.889   5.191   0.477
  172   2HN1  CY3  22          2H        CY3  22  11.457   4.657   0.190
  Start of MODEL    4
    1    HN   PCA   1           HN       GLP   1  -5.606   7.789   0.736
    2    HA   PCA   1           HA       GLP   1  -5.944   5.250   0.712
    3   1HB   PCA   1          1HB       GLP   1  -6.721   4.754  -1.383
    4   2HB   PCA   1          2HB       GLP   1  -5.061   4.393  -1.758
    5   1HG   PCA   1          1HG       GLP   1  -6.469   6.304  -3.113
    6   2HG   PCA   1          2HG       GLP   1  -4.718   6.459  -2.840
    7    H    ARG   2           H        ARG   2  -4.253   5.811   2.209
    8    HA   ARG   2           HA       ARG   2  -1.458   5.483   1.233
    9   1HB   ARG   2          2HB       ARG   2  -2.528   6.330   3.956
   10   2HB   ARG   2          1HB       ARG   2  -0.833   6.251   3.511
   11   1HG   ARG   2          2HG       ARG   2  -1.242   7.941   1.702
   12   2HG   ARG   2          1HG       ARG   2  -2.930   8.025   2.174
   13   1HD   ARG   2          2HD       ARG   2  -1.632   9.882   3.199
   14   2HD   ARG   2          1HD       ARG   2  -2.265   8.808   4.445
   15    HE   ARG   2           HE       ARG   2   0.354   7.941   3.638
   16   1HH1  ARG   2          1HH1      ARG   2  -1.298  10.405   5.427
   17   2HH1  ARG   2          2HH1      ARG   2   0.040  10.695   6.484
   18   1HH2  ARG   2          1HH2      ARG   2   2.059   8.285   4.961
   19   2HH2  ARG   2          2HH2      ARG   2   1.976   9.476   6.216
   20    H    LEU   3           H        LEU   3  -1.548   3.278   0.823
   21    HA   LEU   3           HA       LEU   3  -2.135   1.420   3.036
   22   1HB   LEU   3          2HB       LEU   3  -1.191   0.892   0.172
   23   2HB   LEU   3          1HB       LEU   3  -1.567  -0.356   1.333
   24    HG   LEU   3           HG       LEU   3  -3.933   0.379   1.388
   25   1HD1  LEU   3          1HD1      LEU   3  -3.158   2.311  -0.841
   26   2HD1  LEU   3          2HD1      LEU   3  -3.707   2.780   0.761
   27   3HD1  LEU   3          3HD1      LEU   3  -4.796   1.951  -0.319
   28   1HD2  LEU   3          1HD2      LEU   3  -4.494  -0.438  -0.903
   29   2HD2  LEU   3          2HD2      LEU   3  -3.213  -1.392  -0.179
   30   3HD2  LEU   3          3HD2      LEU   3  -2.827  -0.186  -1.396
   31    H    CYS   4           H        CYS   4   0.439   1.711   0.739
   32    HA   CYS   4           HA       CYS   4   2.543   0.449   2.048
   33   1HB   CYS   4          2HB       CYS   4   2.911   2.841   0.226
   34   2HB   CYS   4          1HB       CYS   4   3.976   1.520   0.497
   35    H    CYS   5           H        CYS   5   2.055   3.912   1.769
   36    HA   CYS   5           HA       CYS   5   4.116   4.588   3.685
   37   1HB   CYS   5          2HB       CYS   5   3.235   6.011   1.733
   38   2HB   CYS   5          1HB       CYS   5   1.884   6.410   2.759
   39    H    GLY   6           H        GLY   6   0.603   4.394   3.823
   40   1HA   GLY   6          2HA       GLY   6   0.252   5.518   6.426
   41   2HA   GLY   6          1HA       GLY   6  -0.879   4.424   5.644
   42    H    PHE   7           H        PHE   7   0.965   2.262   5.340
   43    HA   PHE   7           HA       PHE   7   1.968   1.549   7.963
   44   1HB   PHE   7          2HB       PHE   7   0.388  -0.403   8.279
   45   2HB   PHE   7          1HB       PHE   7  -0.388   1.160   8.402
   46    HD1  PHE   7           HD1      PHE   7  -2.069   1.841   6.795
   47    HD2  PHE   7           HD2      PHE   7   0.116  -1.754   6.209
   48    HE1  PHE   7           HE1      PHE   7  -3.640   1.177   5.033
   49    HE2  PHE   7           HE2      PHE   7  -1.458  -2.429   4.440
   50    HZ   PHE   7           HZ       PHE   7  -3.337  -0.959   3.849
   51    HA   HYP   8           HA       HYP   8   4.795  -0.491   5.600
   52   1HB   HYP   8          1HB       HYP   8   6.113  -0.403   7.444
   53   2HB   HYP   8          2HB       HYP   8   6.001  -2.144   7.346
   54   1HD   HYP   8          1HD1      HYP   8   3.798   0.711   8.787
   55   2HD   HYP   8          2HD1      HYP   8   2.621  -0.593   9.045
   56    HOD  HYP   8           HD2      HYP   8   5.764   0.020   9.649
   57    HG   HYP   8           HG       HYP   8   4.231  -2.251   8.898
   58    H    LYS   9           H        LYS   9   2.129  -2.275   6.592
   59    HA   LYS   9           HA       LYS   9   2.915  -4.906   5.816
   60   1HB   LYS   9          2HB       LYS   9   0.799  -4.399   7.114
   61   2HB   LYS   9          1HB       LYS   9   0.125  -3.664   5.674
   62   1HG   LYS   9          2HG       LYS   9  -0.739  -5.930   5.912
   63   2HG   LYS   9          1HG       LYS   9   0.212  -5.785   4.452
   64   1HD   LYS   9          2HD       LYS   9   2.162  -6.848   5.632
   65   2HD   LYS   9          1HD       LYS   9   1.197  -6.969   7.094
   66   1HE   LYS   9          2HE       LYS   9   1.209  -9.112   5.838
   67   2HE   LYS   9          1HE       LYS   9  -0.417  -8.442   5.873
   68   1HZ   LYS   9          1HZ       LYS   9  -0.308  -7.826   3.684
   69   2HZ   LYS   9          2HZ       LYS   9   0.560  -9.285   3.672
   70   3HZ   LYS   9          3HZ       LYS   9   1.389  -7.803   3.645
   71    H    SER  10           H        SER  10   1.631  -2.123   3.928
   72    HA   SER  10           HA       SER  10   1.568  -3.821   1.513
   73   1HB   SER  10          2HB       SER  10   1.013  -0.865   1.988
   74   2HB   SER  10          1HB       SER  10   0.759  -1.689   0.438
   75    HG   SER  10           HG       SER  10  -0.303  -2.451   2.956
   76    H    CYS  11           H        CYS  11   3.498  -1.365   3.008
   77    HA   CYS  11           HA       CYS  11   5.258  -0.459   1.099
   78   1HB   CYS  11          2HB       CYS  11   5.067   0.252   3.406
   79   2HB   CYS  11          1HB       CYS  11   5.784  -1.238   3.925
   80    H    ARG  12           H        ARG  12   5.157  -3.661   2.271
   81    HA   ARG  12           HA       ARG  12   7.890  -4.417   1.616
   82   1HB   ARG  12          2HB       ARG  12   6.582  -5.411   3.458
   83   2HB   ARG  12          1HB       ARG  12   5.423  -6.047   2.314
   84   1HG   ARG  12          2HG       ARG  12   7.196  -7.505   1.315
   85   2HG   ARG  12          1HG       ARG  12   8.364  -6.851   2.453
   86   1HD   ARG  12          2HD       ARG  12   5.813  -8.359   3.181
   87   2HD   ARG  12          1HD       ARG  12   7.441  -9.031   3.247
   88    HE   ARG  12           HE       ARG  12   7.701  -6.836   4.835
   89   1HH1  ARG  12          1HH1      ARG  12   5.324  -9.367   4.724
   90   2HH1  ARG  12          2HH1      ARG  12   4.981  -9.260   6.417
   91   1HH2  ARG  12          1HH2      ARG  12   7.276  -6.697   6.971
   92   2HH2  ARG  12          2HH2      ARG  12   6.099  -7.733   7.707
   93    H    SER  13           H        SER  13   5.158  -3.959  -0.300
   94    HA   SER  13           HA       SER  13   5.776  -6.057  -2.269
   95   1HB   SER  13          2HB       SER  13   3.773  -5.157  -3.478
   96   2HB   SER  13          1HB       SER  13   3.389  -5.461  -1.778
   97    HG   SER  13           HG       SER  13   2.954  -3.425  -1.685
   98    H    ARG  14           H        ARG  14   6.236  -5.672  -4.422
   99    HA   ARG  14           HA       ARG  14   8.287  -3.771  -4.948
  100   1HB   ARG  14          2HB       ARG  14   8.002  -5.909  -6.217
  101   2HB   ARG  14          1HB       ARG  14   6.518  -5.289  -6.916
  102   1HG   ARG  14          2HG       ARG  14   7.821  -3.424  -7.991
  103   2HG   ARG  14          1HG       ARG  14   9.295  -4.049  -7.273
  104   1HD   ARG  14          2HD       ARG  14   9.078  -4.778  -9.624
  105   2HD   ARG  14          1HD       ARG  14   8.992  -6.179  -8.558
  106    HE   ARG  14           HE       ARG  14   6.345  -5.386  -8.875
  107   1HH1  ARG  14          1HH1      ARG  14   8.957  -6.271 -10.979
  108   2HH1  ARG  14          2HH1      ARG  14   7.903  -6.910 -12.195
  109   1HH2  ARG  14          1HH2      ARG  14   5.001  -6.192 -10.399
  110   2HH2  ARG  14          2HH2      ARG  14   5.633  -6.866 -11.864
  111    H    GLN  15           H        GLN  15   4.860  -3.768  -5.379
  112    HA   GLN  15           HA       GLN  15   4.496  -1.519  -7.070
  113   1HB   GLN  15          2HB       GLN  15   2.733  -3.191  -6.466
  114   2HB   GLN  15          1HB       GLN  15   2.729  -2.608  -4.822
  115   1HG   GLN  15          2HG       GLN  15   1.934  -0.952  -7.260
  116   2HG   GLN  15          1HG       GLN  15   0.805  -1.723  -6.164
  117   1HE2  GLN  15          1HE2      GLN  15   1.867  -1.077  -3.646
  118   2HE2  GLN  15          2HE2      GLN  15   1.864   0.609  -3.452
  119    H    CYS  16           H        CYS  16   4.890  -1.839  -3.605
  120    HA   CYS  16           HA       CYS  16   4.557   0.995  -3.066
  121   1HB   CYS  16          2HB       CYS  16   5.547  -1.211  -1.295
  122   2HB   CYS  16          1HB       CYS  16   5.235   0.418  -0.809
  123    H    LYS  17           H        LYS  17   7.327  -1.020  -3.749
  124    HA   LYS  17           HA       LYS  17   9.370   0.382  -2.466
  125   1HB   LYS  17          2HB       LYS  17   9.480  -0.863  -5.243
  126   2HB   LYS  17          1HB       LYS  17  10.863  -0.292  -4.326
  127   1HG   LYS  17          2HG       LYS  17  10.315  -1.865  -2.491
  128   2HG   LYS  17          1HG       LYS  17   8.891  -2.394  -3.345
  129   1HD   LYS  17          2HD       LYS  17  10.625  -4.072  -3.637
  130   2HD   LYS  17          1HD       LYS  17  10.349  -3.298  -5.180
  131   1HE   LYS  17          2HE       LYS  17  12.650  -2.586  -3.325
  132   2HE   LYS  17          1HE       LYS  17  12.776  -3.666  -4.702
  133   1HZ   LYS  17          1HZ       LYS  17  13.310  -1.844  -5.805
  134   2HZ   LYS  17          2HZ       LYS  17  12.683  -0.803  -4.619
  135   3HZ   LYS  17          3HZ       LYS  17  11.652  -1.481  -5.787
  136    HA   HYP  18           HA       HYP  18   9.781   3.507  -6.154
  137   1HB   HYP  18          1HB       HYP  18   8.779   2.822  -8.059
  138   2HB   HYP  18          2HB       HYP  18   7.574   4.015  -7.641
  139   1HD   HYP  18          1HD1      HYP  18   8.294   0.345  -6.578
  140   2HD   HYP  18          2HD1      HYP  18   6.961   0.653  -5.460
  141    HOD  HYP  18           HD2      HYP  18   6.272   0.529  -8.008
  142    HG   HYP  18           HG       HYP  18   6.165   2.448  -6.635
  143    H    HIS  19           H        HIS  19   7.496   3.308  -3.706
  144    HA   HIS  19           HA       HIS  19   6.543   6.079  -3.856
  145   1HB   HIS  19          2HB       HIS  19   6.370   4.037  -1.581
  146   2HB   HIS  19          1HB       HIS  19   5.542   5.581  -1.613
  147    HD1  HIS  19           HD1      HIS  19   3.176   4.883  -1.966
  148    HD2  HIS  19           HD2      HIS  19   5.595   2.907  -4.586
  149    HE1  HIS  19           HE1      HIS  19   1.686   3.632  -3.481
  150    H    ARG  20           H        ARG  20   7.277   7.774  -2.548
  151    HA   ARG  20           HA       ARG  20  10.070   7.729  -1.849
  152   1HB   ARG  20          2HB       ARG  20   7.900   9.747  -1.131
  153   2HB   ARG  20          1HB       ARG  20   9.623  10.021  -0.931
  154   1HG   ARG  20          2HG       ARG  20   9.951   9.691  -3.390
  155   2HG   ARG  20          1HG       ARG  20   8.222   9.452  -3.583
  156   1HD   ARG  20          2HD       ARG  20   7.794  11.747  -2.721
  157   2HD   ARG  20          1HD       ARG  20   9.530  11.985  -2.503
  158    HE   ARG  20           HE       ARG  20   8.919  11.176  -5.207
  159   1HH1  ARG  20          1HH1      ARG  20   8.867  13.857  -3.009
  160   2HH1  ARG  20          2HH1      ARG  20   9.014  15.036  -4.267
  161   1HH2  ARG  20          1HH2      ARG  20   9.103  12.653  -6.815
  162   2HH2  ARG  20          2HH2      ARG  20   9.148  14.348  -6.453
  163    H    CYS  21           H        CYS  21   7.262   6.845  -0.157
  164    HA   CYS  21           HA       CYS  21   8.341   7.199   2.549
  165   1HB   CYS  21          2HB       CYS  21   5.964   5.561   1.636
  166   2HB   CYS  21          1HB       CYS  21   6.305   6.053   3.267
  167    H    CY3  22           H        CY3  22   8.359   4.830   0.086
  168    HA   CY3  22           HA       CY3  22   9.873   2.933   1.786
  169   1HB   CY3  22          1HB       CY3  22   8.433   1.081   0.720
  170   2HB   CY3  22          2HB       CY3  22   7.400   2.350   0.116
  171   1HN1  CY3  22          1H        CY3  22  10.743   4.831  -0.199
  172   2HN1  CY3  22          2H        CY3  22  11.421   3.952  -1.476
  Start of MODEL    5
    1    HN   PCA   1           HN       GLP   1  -5.236   6.427  -2.131
    2    HA   PCA   1           HA       GLP   1  -5.413   6.629   0.488
    3   1HB   PCA   1          1HB       GLP   1  -6.247   4.820   1.623
    4   2HB   PCA   1          2HB       GLP   1  -5.320   3.668   0.699
    5   1HG   PCA   1          1HG       GLP   1  -8.008   4.833   0.087
    6   2HG   PCA   1          2HG       GLP   1  -7.348   3.239  -0.344
    7    H    ARG   2           H        ARG   2  -3.596   6.517   1.773
    8    HA   ARG   2           HA       ARG   2  -1.080   5.786   0.382
    9   1HB   ARG   2          2HB       ARG   2  -1.536   7.229   3.051
   10   2HB   ARG   2          1HB       ARG   2  -0.007   7.118   2.205
   11   1HG   ARG   2          2HG       ARG   2  -2.506   8.538   1.182
   12   2HG   ARG   2          1HG       ARG   2  -1.092   9.321   1.841
   13   1HD   ARG   2          2HD       ARG   2  -1.100   7.632  -0.704
   14   2HD   ARG   2          1HD       ARG   2  -1.083   9.382  -0.652
   15    HE   ARG   2           HE       ARG   2   1.178   7.607  -0.099
   16   1HH1  ARG   2          1HH1      ARG   2  -0.190  10.771   0.323
   17   2HH1  ARG   2          2HH1      ARG   2   1.350  11.522   0.567
   18   1HH2  ARG   2          1HH2      ARG   2   3.134   8.554   0.209
   19   2HH2  ARG   2          2HH2      ARG   2   3.253  10.252   0.512
   20    H    LEU   3           H        LEU   3  -2.062   3.538   0.688
   21    HA   LEU   3           HA       LEU   3  -2.092   2.211   3.181
   22   1HB   LEU   3          2HB       LEU   3  -2.038   0.126   1.860
   23   2HB   LEU   3          1HB       LEU   3  -3.113   1.282   1.134
   24    HG   LEU   3           HG       LEU   3  -0.324   0.555   0.110
   25   1HD1  LEU   3          1HD1      LEU   3  -2.023  -1.197  -0.240
   26   2HD1  LEU   3          2HD1      LEU   3  -1.584  -0.458  -1.768
   27   3HD1  LEU   3          3HD1      LEU   3  -3.095  -0.025  -0.986
   28   1HD2  LEU   3          1HD2      LEU   3  -0.836   2.937  -0.494
   29   2HD2  LEU   3          2HD2      LEU   3  -2.369   2.412  -1.177
   30   3HD2  LEU   3          3HD2      LEU   3  -0.853   1.895  -1.892
   31    H    CYS   4           H        CYS   4   0.459   2.185   0.775
   32    HA   CYS   4           HA       CYS   4   2.468   0.716   2.021
   33   1HB   CYS   4          2HB       CYS   4   3.002   3.184   0.326
   34   2HB   CYS   4          1HB       CYS   4   3.977   1.783   0.537
   35    H    CYS   5           H        CYS   5   2.319   4.215   1.916
   36    HA   CYS   5           HA       CYS   5   4.368   4.760   3.797
   37   1HB   CYS   5          2HB       CYS   5   1.982   6.555   3.258
   38   2HB   CYS   5          1HB       CYS   5   3.544   7.003   3.810
   39    H    GLY   6           H        GLY   6   0.894   4.725   4.209
   40   1HA   GLY   6          2HA       GLY   6   0.743   5.417   6.950
   41   2HA   GLY   6          1HA       GLY   6  -0.496   4.542   6.063
   42    H    PHE   7           H        PHE   7   1.215   2.305   5.411
   43    HA   PHE   7           HA       PHE   7   2.130   1.206   7.933
   44   1HB   PHE   7          2HB       PHE   7   0.388  -0.656   7.984
   45   2HB   PHE   7          1HB       PHE   7  -0.216   0.940   8.359
   46    HD1  PHE   7           HD1      PHE   7   0.122  -1.486   5.565
   47    HD2  PHE   7           HD2      PHE   7  -2.010   1.849   7.103
   48    HE1  PHE   7           HE1      PHE   7  -1.542  -1.730   3.769
   49    HE2  PHE   7           HE2      PHE   7  -3.671   1.616   5.317
   50    HZ   PHE   7           HZ       PHE   7  -3.444  -0.173   3.647
   51    HA   HYP   8           HA       HYP   8   4.821  -1.007   5.573
   52   1HB   HYP   8          1HB       HYP   8   5.991  -1.274   7.493
   53   2HB   HYP   8          2HB       HYP   8   5.635  -2.966   7.232
   54   1HD   HYP   8          1HD1      HYP   8   3.762   0.063   8.782
   55   2HD   HYP   8          2HD1      HYP   8   2.398  -1.073   8.844
   56    HOD  HYP   8           HD2      HYP   8   5.626  -2.566   9.899
   57    HG   HYP   8           HG       HYP   8   3.755  -2.929   8.652
   58    H    LYS   9           H        LYS   9   1.864  -2.421   6.242
   59    HA   LYS   9           HA       LYS   9   2.266  -5.062   5.294
   60   1HB   LYS   9          2HB       LYS   9   0.150  -4.247   6.482
   61   2HB   LYS   9          1HB       LYS   9  -0.250  -3.335   5.050
   62   1HG   LYS   9          2HG       LYS   9  -1.631  -5.205   4.945
   63   2HG   LYS   9          1HG       LYS   9  -0.408  -5.462   3.738
   64   1HD   LYS   9          2HD       LYS   9  -0.537  -6.813   6.458
   65   2HD   LYS   9          1HD       LYS   9  -0.986  -7.538   4.936
   66   1HE   LYS   9          2HE       LYS   9   1.439  -7.346   4.198
   67   2HE   LYS   9          1HE       LYS   9   1.813  -6.806   5.838
   68   1HZ   LYS   9          1HZ       LYS   9   0.236  -9.180   5.747
   69   2HZ   LYS   9          2HZ       LYS   9   1.581  -8.773   6.699
   70   3HZ   LYS   9          3HZ       LYS   9   1.803  -9.338   5.114
   71    H    SER  10           H        SER  10   1.585  -1.986   3.565
   72    HA   SER  10           HA       SER  10   1.606  -3.531   1.024
   73   1HB   SER  10          2HB       SER  10   1.053  -0.599   1.636
   74   2HB   SER  10          1HB       SER  10   0.915  -1.348   0.033
   75    HG   SER  10           HG       SER  10  -0.840  -1.360   1.958
   76    H    CYS  11           H        CYS  11   3.505  -1.249   2.842
   77    HA   CYS  11           HA       CYS  11   5.423  -0.384   0.993
   78   1HB   CYS  11          2HB       CYS  11   5.067   0.415   3.288
   79   2HB   CYS  11          1HB       CYS  11   5.756  -1.073   3.862
   80    H    ARG  12           H        ARG  12   5.072  -3.508   2.300
   81    HA   ARG  12           HA       ARG  12   7.818  -4.415   1.932
   82   1HB   ARG  12          2HB       ARG  12   6.292  -5.310   3.668
   83   2HB   ARG  12          1HB       ARG  12   5.220  -5.914   2.425
   84   1HG   ARG  12          2HG       ARG  12   7.065  -7.436   1.617
   85   2HG   ARG  12          1HG       ARG  12   8.100  -6.828   2.899
   86   1HD   ARG  12          2HD       ARG  12   7.029  -8.960   3.587
   87   2HD   ARG  12          1HD       ARG  12   6.400  -7.643   4.579
   88    HE   ARG  12           HE       ARG  12   4.784  -8.016   2.218
   89   1HH1  ARG  12          1HH1      ARG  12   5.465  -9.331   5.353
   90   2HH1  ARG  12          2HH1      ARG  12   3.892 -10.036   5.518
   91   1HH2  ARG  12          1HH2      ARG  12   2.807  -8.895   2.399
   92   2HH2  ARG  12          2HH2      ARG  12   2.361  -9.793   3.812
   93    H    SER  13           H        SER  13   5.113  -4.053  -0.092
   94    HA   SER  13           HA       SER  13   5.899  -6.097  -2.048
   95   1HB   SER  13          2HB       SER  13   3.487  -5.714  -1.621
   96   2HB   SER  13          1HB       SER  13   3.653  -4.025  -2.123
   97    HG   SER  13           HG       SER  13   4.674  -5.973  -3.829
   98    H    ARG  14           H        ARG  14   6.480  -5.714  -4.121
   99    HA   ARG  14           HA       ARG  14   8.371  -3.658  -4.617
  100   1HB   ARG  14          2HB       ARG  14   8.392  -5.850  -5.785
  101   2HB   ARG  14          1HB       ARG  14   6.862  -5.480  -6.544
  102   1HG   ARG  14          2HG       ARG  14   8.729  -5.139  -8.125
  103   2HG   ARG  14          1HG       ARG  14   7.900  -3.632  -7.830
  104   1HD   ARG  14          2HD       ARG  14  10.365  -3.303  -7.791
  105   2HD   ARG  14          1HD       ARG  14   9.692  -2.961  -6.213
  106    HE   ARG  14           HE       ARG  14  10.771  -4.881  -5.356
  107   1HH1  ARG  14          1HH1      ARG  14  10.904  -4.821  -8.823
  108   2HH1  ARG  14          2HH1      ARG  14  12.048  -6.116  -8.908
  109   1HH2  ARG  14          1HH2      ARG  14  12.210  -6.520  -5.448
  110   2HH2  ARG  14          2HH2      ARG  14  12.797  -7.094  -6.972
  111    H    GLN  15           H        GLN  15   4.977  -3.855  -5.075
  112    HA   GLN  15           HA       GLN  15   4.564  -1.758  -6.969
  113   1HB   GLN  15          2HB       GLN  15   2.834  -3.433  -6.315
  114   2HB   GLN  15          1HB       GLN  15   2.784  -2.759  -4.700
  115   1HG   GLN  15          2HG       GLN  15   1.968  -0.582  -5.629
  116   2HG   GLN  15          1HG       GLN  15   2.043  -1.250  -7.255
  117   1HE2  GLN  15          1HE2      GLN  15   0.710  -2.325  -4.068
  118   2HE2  GLN  15          2HE2      GLN  15  -0.793  -2.807  -4.698
  119    H    CYS  16           H        CYS  16   4.930  -1.821  -3.490
  120    HA   CYS  16           HA       CYS  16   4.466   1.043  -3.193
  121   1HB   CYS  16          2HB       CYS  16   5.260  -1.050  -1.226
  122   2HB   CYS  16          1HB       CYS  16   5.053   0.628  -0.840
  123    H    LYS  17           H        LYS  17   7.291  -0.992  -3.451
  124    HA   LYS  17           HA       LYS  17   9.180   0.583  -2.119
  125   1HB   LYS  17          2HB       LYS  17   9.531  -1.005  -4.686
  126   2HB   LYS  17          1HB       LYS  17  10.861  -0.327  -3.761
  127   1HG   LYS  17          2HG       LYS  17  10.066  -1.613  -1.743
  128   2HG   LYS  17          1HG       LYS  17   8.784  -2.302  -2.709
  129   1HD   LYS  17          2HD       LYS  17  10.622  -3.908  -2.535
  130   2HD   LYS  17          1HD       LYS  17  10.455  -3.381  -4.194
  131   1HE   LYS  17          2HE       LYS  17  12.834  -3.450  -3.500
  132   2HE   LYS  17          1HE       LYS  17  12.367  -1.815  -3.924
  133   1HZ   LYS  17          1HZ       LYS  17  13.622  -2.402  -1.702
  134   2HZ   LYS  17          2HZ       LYS  17  12.033  -2.624  -1.142
  135   3HZ   LYS  17          3HZ       LYS  17  12.502  -1.127  -1.793
  136    HA   HYP  18           HA       HYP  18   9.856   3.352  -6.064
  137   1HB   HYP  18          1HB       HYP  18   8.929   2.553  -7.958
  138   2HB   HYP  18          2HB       HYP  18   7.686   3.741  -7.653
  139   1HD   HYP  18          1HD1      HYP  18   8.470   0.173  -6.348
  140   2HD   HYP  18          2HD1      HYP  18   7.059   0.485  -5.320
  141    HOD  HYP  18           HD2      HYP  18   7.664   0.383  -8.247
  142    HG   HYP  18           HG       HYP  18   6.274   2.203  -6.602
  143    H    HIS  19           H        HIS  19   7.474   3.305  -3.705
  144    HA   HIS  19           HA       HIS  19   6.509   6.048  -4.068
  145   1HB   HIS  19          2HB       HIS  19   6.282   4.171  -1.664
  146   2HB   HIS  19          1HB       HIS  19   5.493   5.732  -1.788
  147    HD1  HIS  19           HD1      HIS  19   3.126   5.081  -2.116
  148    HD2  HIS  19           HD2      HIS  19   5.498   2.908  -4.614
  149    HE1  HIS  19           HE1      HIS  19   1.605   3.799  -3.577
  150    H    ARG  20           H        ARG  20   7.000   7.791  -2.716
  151    HA   ARG  20           HA       ARG  20   9.781   8.093  -2.054
  152   1HB   ARG  20          2HB       ARG  20   7.362   9.798  -1.306
  153   2HB   ARG  20          1HB       ARG  20   9.016  10.288  -1.032
  154   1HG   ARG  20          2HG       ARG  20   8.147  11.356  -3.067
  155   2HG   ARG  20          1HG       ARG  20   9.457  10.272  -3.472
  156   1HD   ARG  20          2HD       ARG  20   7.875   8.588  -4.295
  157   2HD   ARG  20          1HD       ARG  20   6.499   9.574  -3.787
  158    HE   ARG  20           HE       ARG  20   7.891  11.262  -5.438
  159   1HH1  ARG  20          1HH1      ARG  20   6.809   7.973  -5.746
  160   2HH1  ARG  20          2HH1      ARG  20   6.625   8.082  -7.462
  161   1HH2  ARG  20          1HH2      ARG  20   7.663  11.410  -7.610
  162   2HH2  ARG  20          2HH2      ARG  20   7.116  10.051  -8.534
  163    H    CYS  21           H        CYS  21   7.113   6.862  -0.379
  164    HA   CYS  21           HA       CYS  21   8.039   7.261   2.358
  165   1HB   CYS  21          2HB       CYS  21   5.910   5.536   1.276
  166   2HB   CYS  21          1HB       CYS  21   6.202   5.899   2.959
  167    H    CY3  22           H        CY3  22   8.284   4.814  -0.084
  168    HA   CY3  22           HA       CY3  22   9.921   3.093   1.709
  169   1HB   CY3  22          1HB       CY3  22   8.624   1.126   0.694
  170   2HB   CY3  22          2HB       CY3  22   7.555   2.302  -0.027
  171   1HN1  CY3  22          1H        CY3  22  10.516   5.031  -0.458
  172   2HN1  CY3  22          2H        CY3  22  11.401   4.172  -1.612
  Start of MODEL    6
    1    HN   PCA   1           HN       GLP   1  -5.642   7.688  -0.067
    2    HA   PCA   1           HA       GLP   1  -6.045   6.785   2.290
    3   1HB   PCA   1          1HB       GLP   1  -7.298   4.892   1.986
    4   2HB   PCA   1          2HB       GLP   1  -5.771   4.067   2.152
    5   1HG   PCA   1          1HG       GLP   1  -7.293   3.794  -0.092
    6   2HG   PCA   1          2HG       GLP   1  -5.518   3.783  -0.180
    7    H    ARG   2           H        ARG   2  -4.454   6.079   3.789
    8    HA   ARG   2           HA       ARG   2  -1.704   6.400   2.798
    9   1HB   ARG   2          2HB       ARG   2  -2.735   5.873   5.626
   10   2HB   ARG   2          1HB       ARG   2  -1.108   6.389   5.201
   11   1HG   ARG   2          2HG       ARG   2  -2.012   8.490   4.221
   12   2HG   ARG   2          1HG       ARG   2  -3.631   8.009   4.691
   13   1HD   ARG   2          2HD       ARG   2  -1.317   8.506   6.624
   14   2HD   ARG   2          1HD       ARG   2  -2.686   9.566   6.350
   15    HE   ARG   2           HE       ARG   2  -4.131   8.020   7.458
   16   1HH1  ARG   2          1HH1      ARG   2  -0.826   6.927   7.361
   17   2HH1  ARG   2          2HH1      ARG   2  -1.083   5.746   8.598
   18   1HH2  ARG   2          1HH2      ARG   2  -4.450   6.532   9.009
   19   2HH2  ARG   2          2HH2      ARG   2  -3.152   5.514   9.541
   20    H    LEU   3           H        LEU   3  -1.739   4.550   1.512
   21    HA   LEU   3           HA       LEU   3  -1.974   1.858   2.589
   22   1HB   LEU   3          2HB       LEU   3  -2.563   2.598   0.234
   23   2HB   LEU   3          1HB       LEU   3  -0.880   2.936  -0.070
   24    HG   LEU   3           HG       LEU   3  -0.369   0.477   0.258
   25   1HD1  LEU   3          1HD1      LEU   3  -2.290  -0.079   1.725
   26   2HD1  LEU   3          2HD1      LEU   3  -2.258  -1.117   0.314
   27   3HD1  LEU   3          3HD1      LEU   3  -3.401   0.211   0.396
   28   1HD2  LEU   3          1HD2      LEU   3  -0.766   1.385  -2.007
   29   2HD2  LEU   3          2HD2      LEU   3  -2.489   1.105  -1.826
   30   3HD2  LEU   3          3HD2      LEU   3  -1.381  -0.254  -1.877
   31    H    CYS   4           H        CYS   4   0.705   1.882   0.642
   32    HA   CYS   4           HA       CYS   4   2.643   0.800   2.125
   33   1HB   CYS   4          2HB       CYS   4   3.246   3.121   0.275
   34   2HB   CYS   4          1HB       CYS   4   4.245   1.761   0.603
   35    H    CYS   5           H        CYS   5   2.332   4.296   1.870
   36    HA   CYS   5           HA       CYS   5   4.356   4.982   3.754
   37   1HB   CYS   5          2HB       CYS   5   1.921   6.650   3.078
   38   2HB   CYS   5          1HB       CYS   5   3.409   7.209   3.725
   39    H    GLY   6           H        GLY   6   0.882   4.565   4.187
   40   1HA   GLY   6          2HA       GLY   6   0.806   5.436   6.929
   41   2HA   GLY   6          1HA       GLY   6  -0.456   4.555   6.101
   42    H    PHE   7           H        PHE   7   0.815   2.186   5.498
   43    HA   PHE   7           HA       PHE   7   1.845   1.147   8.051
   44   1HB   PHE   7          2HB       PHE   7   0.099  -0.675   8.077
   45   2HB   PHE   7          1HB       PHE   7  -0.535   0.933   8.347
   46    HD1  PHE   7           HD1      PHE   7  -0.194  -1.756   5.827
   47    HD2  PHE   7           HD2      PHE   7  -2.083   1.931   6.790
   48    HE1  PHE   7           HE1      PHE   7  -1.750  -2.064   3.948
   49    HE2  PHE   7           HE2      PHE   7  -3.634   1.627   4.915
   50    HZ   PHE   7           HZ       PHE   7  -3.475  -0.369   3.494
   51    HA   HYP   8           HA       HYP   8   4.642  -0.867   5.719
   52   1HB   HYP   8          1HB       HYP   8   5.761  -1.058   7.689
   53   2HB   HYP   8          2HB       HYP   8   5.597  -2.764   7.344
   54   1HD   HYP   8          1HD1      HYP   8   3.386  -0.010   8.961
   55   2HD   HYP   8          2HD1      HYP   8   2.124  -1.257   8.899
   56    HOD  HYP   8           HD2      HYP   8   5.567  -1.256   9.758
   57    HG   HYP   8           HG       HYP   8   3.654  -2.977   8.673
   58    H    LYS   9           H        LYS   9   1.838  -2.614   6.422
   59    HA   LYS   9           HA       LYS   9   2.465  -5.179   5.389
   60   1HB   LYS   9          2HB       LYS   9   0.326  -4.632   6.610
   61   2HB   LYS   9          1HB       LYS   9  -0.197  -3.683   5.243
   62   1HG   LYS   9          2HG       LYS   9  -1.262  -5.885   5.167
   63   2HG   LYS   9          1HG       LYS   9  -0.240  -5.639   3.774
   64   1HD   LYS   9          2HD       LYS   9   0.039  -7.922   4.649
   65   2HD   LYS   9          1HD       LYS   9   1.541  -7.050   4.827
   66   1HE   LYS   9          2HE       LYS   9   0.985  -6.615   7.237
   67   2HE   LYS   9          1HE       LYS   9  -0.528  -7.489   7.034
   68   1HZ   LYS   9          1HZ       LYS   9   0.742  -9.451   6.432
   69   2HZ   LYS   9          2HZ       LYS   9   1.157  -8.886   7.980
   70   3HZ   LYS   9          3HZ       LYS   9   2.192  -8.597   6.663
   71    H    SER  10           H        SER  10   1.529  -2.124   3.753
   72    HA   SER  10           HA       SER  10   1.517  -3.526   1.156
   73   1HB   SER  10          2HB       SER  10   1.166  -0.585   1.908
   74   2HB   SER  10          1HB       SER  10   0.932  -1.269   0.286
   75    HG   SER  10           HG       SER  10  -0.775  -2.348   0.985
   76    H    CYS  11           H        CYS  11   3.298  -1.022   2.809
   77    HA   CYS  11           HA       CYS  11   5.284  -0.170   1.206
   78   1HB   CYS  11          2HB       CYS  11   4.869   0.392   3.562
   79   2HB   CYS  11          1HB       CYS  11   5.656  -1.090   4.008
   80    H    ARG  12           H        ARG  12   5.252  -3.356   2.541
   81    HA   ARG  12           HA       ARG  12   8.007  -3.985   1.832
   82   1HB   ARG  12          2HB       ARG  12   6.883  -4.835   3.881
   83   2HB   ARG  12          1HB       ARG  12   5.698  -5.656   2.905
   84   1HG   ARG  12          2HG       ARG  12   7.318  -7.227   3.823
   85   2HG   ARG  12          1HG       ARG  12   7.408  -7.255   2.089
   86   1HD   ARG  12          2HD       ARG  12   9.329  -5.741   3.923
   87   2HD   ARG  12          1HD       ARG  12   9.668  -7.298   3.178
   88    HE   ARG  12           HE       ARG  12   9.002  -5.529   1.085
   89   1HH1  ARG  12          1HH1      ARG  12  11.408  -5.897   3.544
   90   2HH1  ARG  12          2HH1      ARG  12  12.645  -5.123   2.613
   91   1HH2  ARG  12          1HH2      ARG  12  10.542  -4.543  -0.115
   92   2HH2  ARG  12          2HH2      ARG  12  12.146  -4.341   0.505
   93    H    SER  13           H        SER  13   5.720  -3.388  -0.172
   94    HA   SER  13           HA       SER  13   6.039  -5.814  -1.904
   95   1HB   SER  13          2HB       SER  13   4.008  -5.060  -3.105
   96   2HB   SER  13          1HB       SER  13   3.672  -5.125  -1.370
   97    HG   SER  13           HG       SER  13   4.224  -2.901  -2.997
   98    H    ARG  14           H        ARG  14   6.221  -5.558  -4.129
   99    HA   ARG  14           HA       ARG  14   8.341  -3.826  -4.992
  100   1HB   ARG  14          2HB       ARG  14   7.709  -6.124  -5.922
  101   2HB   ARG  14          1HB       ARG  14   6.284  -5.412  -6.632
  102   1HG   ARG  14          2HG       ARG  14   9.160  -4.737  -7.368
  103   2HG   ARG  14          1HG       ARG  14   8.092  -5.766  -8.292
  104   1HD   ARG  14          2HD       ARG  14   6.566  -3.773  -8.661
  105   2HD   ARG  14          1HD       ARG  14   7.776  -2.788  -7.832
  106    HE   ARG  14           HE       ARG  14   8.849  -4.352 -10.040
  107   1HH1  ARG  14          1HH1      ARG  14   7.452  -1.350  -8.989
  108   2HH1  ARG  14          2HH1      ARG  14   8.124  -0.453 -10.310
  109   1HH2  ARG  14          1HH2      ARG  14   9.696  -3.234 -11.709
  110   2HH2  ARG  14          2HH2      ARG  14   9.414  -1.533 -11.878
  111    H    GLN  15           H        GLN  15   4.853  -3.884  -5.255
  112    HA   GLN  15           HA       GLN  15   4.353  -1.657  -6.903
  113   1HB   GLN  15          2HB       GLN  15   2.630  -3.288  -6.162
  114   2HB   GLN  15          1HB       GLN  15   2.753  -2.693  -4.519
  115   1HG   GLN  15          2HG       GLN  15   1.939  -0.446  -5.272
  116   2HG   GLN  15          1HG       GLN  15   1.826  -1.046  -6.924
  117   1HE2  GLN  15          1HE2      GLN  15   0.655  -1.809  -3.608
  118   2HE2  GLN  15          2HE2      GLN  15  -0.855  -2.399  -4.113
  119    H    CYS  16           H        CYS  16   5.151  -1.842  -3.500
  120    HA   CYS  16           HA       CYS  16   4.760   1.033  -3.096
  121   1HB   CYS  16          2HB       CYS  16   5.743  -1.056  -1.185
  122   2HB   CYS  16          1HB       CYS  16   5.475   0.612  -0.819
  123    H    LYS  17           H        LYS  17   7.310  -0.993  -4.027
  124    HA   LYS  17           HA       LYS  17   9.569   0.157  -2.849
  125   1HB   LYS  17          2HB       LYS  17   9.621  -1.874  -4.258
  126   2HB   LYS  17          1HB       LYS  17   9.277  -0.935  -5.687
  127   1HG   LYS  17          2HG       LYS  17  11.647  -1.440  -5.604
  128   2HG   LYS  17          1HG       LYS  17  11.418   0.286  -5.453
  129   1HD   LYS  17          2HD       LYS  17  11.709   0.103  -2.966
  130   2HD   LYS  17          1HD       LYS  17  11.920  -1.633  -3.124
  131   1HE   LYS  17          2HE       LYS  17  13.714   0.485  -4.395
  132   2HE   LYS  17          1HE       LYS  17  14.109  -0.465  -2.969
  133   1HZ   LYS  17          1HZ       LYS  17  13.785  -2.471  -4.397
  134   2HZ   LYS  17          2HZ       LYS  17  15.130  -1.506  -4.778
  135   3HZ   LYS  17          3HZ       LYS  17  13.729  -1.426  -5.735
  136    HA   HYP  18           HA       HYP  18   9.765   3.520  -6.284
  137   1HB   HYP  18          1HB       HYP  18   8.777   2.839  -8.210
  138   2HB   HYP  18          2HB       HYP  18   7.620   4.076  -7.789
  139   1HD   HYP  18          1HD1      HYP  18   8.076   0.324  -6.744
  140   2HD   HYP  18          2HD1      HYP  18   6.818   0.794  -5.584
  141    HOD  HYP  18           HD2      HYP  18   7.483   0.901  -8.697
  142    HG   HYP  18           HG       HYP  18   6.121   2.555  -6.837
  143    H    HIS  19           H        HIS  19   7.572   3.209  -3.792
  144    HA   HIS  19           HA       HIS  19   6.503   5.942  -3.886
  145   1HB   HIS  19          2HB       HIS  19   6.473   3.879  -1.632
  146   2HB   HIS  19          1HB       HIS  19   5.638   5.420  -1.587
  147    HD1  HIS  19           HD1      HIS  19   3.272   4.669  -1.797
  148    HD2  HIS  19           HD2      HIS  19   5.556   2.883  -4.661
  149    HE1  HIS  19           HE1      HIS  19   1.709   3.473  -3.284
  150    H    ARG  20           H        ARG  20   7.149   7.657  -2.633
  151    HA   ARG  20           HA       ARG  20   9.951   7.803  -1.956
  152   1HB   ARG  20          2HB       ARG  20   7.648   9.678  -1.244
  153   2HB   ARG  20          1HB       ARG  20   9.353  10.080  -1.099
  154   1HG   ARG  20          2HG       ARG  20   9.656   9.729  -3.540
  155   2HG   ARG  20          1HG       ARG  20   7.964   9.296  -3.701
  156   1HD   ARG  20          2HD       ARG  20   7.318  11.588  -2.903
  157   2HD   ARG  20          1HD       ARG  20   9.023  12.000  -2.770
  158    HE   ARG  20           HE       ARG  20   9.112  12.236  -5.095
  159   1HH1  ARG  20          1HH1      ARG  20   6.277  10.457  -4.181
  160   2HH1  ARG  20          2HH1      ARG  20   5.630  10.448  -5.786
  161   1HH2  ARG  20          1HH2      ARG  20   8.309  12.233  -7.131
  162   2HH2  ARG  20          2HH2      ARG  20   6.794  11.467  -7.482
  163    H    CYS  21           H        CYS  21   7.166   6.799  -0.330
  164    HA   CYS  21           HA       CYS  21   8.066   7.142   2.432
  165   1HB   CYS  21          2HB       CYS  21   5.821   5.578   1.347
  166   2HB   CYS  21          1HB       CYS  21   6.138   5.968   3.019
  167    H    CY3  22           H        CY3  22   8.157   4.748  -0.044
  168    HA   CY3  22           HA       CY3  22   9.677   2.862   1.658
  169   1HB   CY3  22          1HB       CY3  22   8.144   1.029   0.735
  170   2HB   CY3  22          2HB       CY3  22   7.153   2.290   0.058
  171   1HN1  CY3  22          1H        CY3  22  10.738   4.609  -0.108
  172   2HN1  CY3  22          2H        CY3  22  11.255   3.833  -1.514
  Start of MODEL    7
    1    HN   PCA   1           HN       GLP   1  -4.868   4.577  -3.940
    2    HA   PCA   1           HA       GLP   1  -5.017   5.587  -1.620
    3   1HB   PCA   1          1HB       GLP   1  -6.384   4.176  -0.454
    4   2HB   PCA   1          2HB       GLP   1  -4.896   3.524   0.177
    5   1HG   PCA   1          1HG       GLP   1  -6.715   2.006  -1.228
    6   2HG   PCA   1          2HG       GLP   1  -4.976   1.642  -1.205
    7    H    ARG   2           H        ARG   2  -3.429   5.547   0.218
    8    HA   ARG   2           HA       ARG   2  -0.717   4.840  -0.822
    9   1HB   ARG   2          2HB       ARG   2  -1.579   6.902   1.264
   10   2HB   ARG   2          1HB       ARG   2   0.071   6.645   0.723
   11   1HG   ARG   2          2HG       ARG   2  -0.609   7.197  -1.617
   12   2HG   ARG   2          1HG       ARG   2  -2.253   7.474  -1.074
   13   1HD   ARG   2          2HD       ARG   2  -1.435   9.326   0.414
   14   2HD   ARG   2          1HD       ARG   2   0.198   9.041  -0.174
   15    HE   ARG   2           HE       ARG   2  -0.367  10.059  -2.212
   16   1HH1  ARG   2          1HH1      ARG   2  -3.220   9.413  -0.340
   17   2HH1  ARG   2          2HH1      ARG   2  -4.245  10.327  -1.393
   18   1HH2  ARG   2          1HH2      ARG   2  -1.647  11.208  -3.547
   19   2HH2  ARG   2          2HH2      ARG   2  -3.344  11.359  -3.236
   20    H    LEU   3           H        LEU   3  -2.284   2.903   0.236
   21    HA   LEU   3           HA       LEU   3  -2.236   2.161   2.877
   22   1HB   LEU   3          2HB       LEU   3  -2.208  -0.188   2.057
   23   2HB   LEU   3          1HB       LEU   3  -3.278   0.811   1.113
   24    HG   LEU   3           HG       LEU   3  -0.491  -0.128   0.260
   25   1HD1  LEU   3          1HD1      LEU   3  -2.195  -1.933   0.294
   26   2HD1  LEU   3          2HD1      LEU   3  -1.754  -1.535  -1.354
   27   3HD1  LEU   3          3HD1      LEU   3  -3.267  -0.947  -0.686
   28   1HD2  LEU   3          1HD2      LEU   3  -1.027   0.704  -1.988
   29   2HD2  LEU   3          2HD2      LEU   3  -0.998   2.039  -0.872
   30   3HD2  LEU   3          3HD2      LEU   3  -2.537   1.385  -1.407
   31    H    CYS   4           H        CYS   4   0.330   1.713   0.608
   32    HA   CYS   4           HA       CYS   4   2.340   0.374   1.909
   33   1HB   CYS   4          2HB       CYS   4   2.813   2.799   0.171
   34   2HB   CYS   4          1HB       CYS   4   3.839   1.437   0.392
   35    H    CYS   5           H        CYS   5   2.277   3.883   1.686
   36    HA   CYS   5           HA       CYS   5   4.254   4.310   3.723
   37   1HB   CYS   5          2HB       CYS   5   3.641   5.895   1.840
   38   2HB   CYS   5          1HB       CYS   5   2.193   6.301   2.725
   39    H    GLY   6           H        GLY   6   0.759   4.456   3.724
   40   1HA   GLY   6          2HA       GLY   6   0.255   5.540   6.276
   41   2HA   GLY   6          1HA       GLY   6  -0.822   4.425   5.438
   42    H    PHE   7           H        PHE   7   0.953   2.258   5.297
   43    HA   PHE   7           HA       PHE   7   1.845   1.570   7.965
   44   1HB   PHE   7          2HB       PHE   7   0.212  -0.337   8.252
   45   2HB   PHE   7          1HB       PHE   7  -0.530   1.244   8.326
   46    HD1  PHE   7           HD1      PHE   7  -2.115   1.958   6.626
   47    HD2  PHE   7           HD2      PHE   7  -0.065  -1.742   6.230
   48    HE1  PHE   7           HE1      PHE   7  -3.656   1.298   4.835
   49    HE2  PHE   7           HE2      PHE   7  -1.608  -2.410   4.431
   50    HZ   PHE   7           HZ       PHE   7  -3.407  -0.887   3.739
   51    HA   HYP   8           HA       HYP   8   4.703  -0.432   5.653
   52   1HB   HYP   8          1HB       HYP   8   5.970  -0.289   7.538
   53   2HB   HYP   8          2HB       HYP   8   5.938  -2.032   7.417
   54   1HD   HYP   8          1HD1      HYP   8   3.596   0.712   8.853
   55   2HD   HYP   8          2HD1      HYP   8   2.456  -0.636   9.052
   56    HOD  HYP   8           HD2      HYP   8   5.657   0.028   9.701
   57    HG   HYP   8           HG       HYP   8   4.131  -2.234   8.922
   58    H    LYS   9           H        LYS   9   2.038  -2.181   6.530
   59    HA   LYS   9           HA       LYS   9   2.803  -4.857   5.859
   60   1HB   LYS   9          2HB       LYS   9   0.036  -3.619   5.467
   61   2HB   LYS   9          1HB       LYS   9   0.411  -5.307   5.677
   62   1HG   LYS   9          2HG       LYS   9   0.836  -3.168   7.804
   63   2HG   LYS   9          1HG       LYS   9  -0.456  -4.347   7.784
   64   1HD   LYS   9          2HD       LYS   9   1.199  -6.198   7.968
   65   2HD   LYS   9          1HD       LYS   9   2.514  -5.036   7.978
   66   1HE   LYS   9          2HE       LYS   9   0.298  -5.159  10.060
   67   2HE   LYS   9          1HE       LYS   9   1.951  -5.714  10.287
   68   1HZ   LYS   9          1HZ       LYS   9   2.503  -3.302   9.533
   69   2HZ   LYS   9          2HZ       LYS   9   2.070  -3.632  11.142
   70   3HZ   LYS   9          3HZ       LYS   9   0.925  -2.985  10.067
   71    H    SER  10           H        SER  10   1.645  -2.078   3.848
   72    HA   SER  10           HA       SER  10   1.795  -3.864   1.486
   73   1HB   SER  10          2HB       SER  10   0.918  -0.967   1.844
   74   2HB   SER  10          1HB       SER  10   0.843  -1.866   0.315
   75    HG   SER  10           HG       SER  10  -0.683  -3.093   1.124
   76    H    CYS  11           H        CYS  11   3.598  -1.452   3.136
   77    HA   CYS  11           HA       CYS  11   5.285  -0.330   1.236
   78   1HB   CYS  11          2HB       CYS  11   5.108   0.288   3.563
   79   2HB   CYS  11          1HB       CYS  11   5.847  -1.208   4.040
   80    H    ARG  12           H        ARG  12   5.388  -3.596   2.314
   81    HA   ARG  12           HA       ARG  12   8.143  -4.141   1.516
   82   1HB   ARG  12          2HB       ARG  12   7.033  -5.359   3.359
   83   2HB   ARG  12          1HB       ARG  12   5.823  -5.971   2.252
   84   1HG   ARG  12          2HG       ARG  12   7.590  -7.234   1.012
   85   2HG   ARG  12          1HG       ARG  12   8.806  -6.606   2.113
   86   1HD   ARG  12          2HD       ARG  12   7.666  -7.734   4.012
   87   2HD   ARG  12          1HD       ARG  12   6.409  -8.323   2.932
   88    HE   ARG  12           HE       ARG  12   9.114  -9.385   3.190
   89   1HH1  ARG  12          1HH1      ARG  12   6.367  -9.027   1.103
   90   2HH1  ARG  12          2HH1      ARG  12   6.771 -10.413   0.148
   91   1HH2  ARG  12          1HH2      ARG  12   9.641 -11.143   1.992
   92   2HH2  ARG  12          2HH2      ARG  12   8.650 -11.627   0.657
   93    H    SER  13           H        SER  13   5.208  -3.906  -0.110
   94    HA   SER  13           HA       SER  13   5.586  -5.830  -2.205
   95   1HB   SER  13          2HB       SER  13   3.335  -4.961  -1.629
   96   2HB   SER  13          1HB       SER  13   3.820  -3.337  -2.132
   97    HG   SER  13           HG       SER  13   4.364  -5.330  -3.956
   98    H    ARG  14           H        ARG  14   5.994  -5.521  -4.312
   99    HA   ARG  14           HA       ARG  14   8.259  -3.903  -5.018
  100   1HB   ARG  14          2HB       ARG  14   7.689  -6.126  -6.007
  101   2HB   ARG  14          1HB       ARG  14   6.228  -5.474  -6.692
  102   1HG   ARG  14          2HG       ARG  14   9.070  -4.712  -7.489
  103   2HG   ARG  14          1HG       ARG  14   8.016  -5.780  -8.388
  104   1HD   ARG  14          2HD       ARG  14   7.647  -2.769  -8.013
  105   2HD   ARG  14          1HD       ARG  14   7.953  -3.655  -9.486
  106    HE   ARG  14           HE       ARG  14   5.602  -4.765  -8.471
  107   1HH1  ARG  14          1HH1      ARG  14   6.739  -1.661  -9.524
  108   2HH1  ARG  14          2HH1      ARG  14   5.174  -1.145 -10.053
  109   1HH2  ARG  14          1HH2      ARG  14   3.613  -4.127  -9.132
  110   2HH2  ARG  14          2HH2      ARG  14   3.377  -2.559  -9.828
  111    H    GLN  15           H        GLN  15   4.810  -3.824  -5.695
  112    HA   GLN  15           HA       GLN  15   4.680  -1.477  -7.273
  113   1HB   GLN  15          2HB       GLN  15   2.847  -3.134  -6.993
  114   2HB   GLN  15          1HB       GLN  15   2.639  -2.634  -5.328
  115   1HG   GLN  15          2HG       GLN  15   2.008  -0.340  -6.087
  116   2HG   GLN  15          1HG       GLN  15   2.250  -0.828  -7.762
  117   1HE2  GLN  15          1HE2      GLN  15   0.366  -1.709  -4.835
  118   2HE2  GLN  15          2HE2      GLN  15  -0.991  -2.270  -5.686
  119    H    CYS  16           H        CYS  16   4.882  -1.901  -3.810
  120    HA   CYS  16           HA       CYS  16   4.372   0.920  -3.242
  121   1HB   CYS  16          2HB       CYS  16   5.236  -1.328  -1.458
  122   2HB   CYS  16          1HB       CYS  16   4.976   0.291  -0.921
  123    H    LYS  17           H        LYS  17   7.106  -1.062  -3.813
  124    HA   LYS  17           HA       LYS  17   9.155   0.197  -2.410
  125   1HB   LYS  17          2HB       LYS  17   9.423  -1.861  -3.725
  126   2HB   LYS  17          1HB       LYS  17   9.231  -0.961  -5.212
  127   1HG   LYS  17          2HG       LYS  17  11.304   0.322  -4.739
  128   2HG   LYS  17          1HG       LYS  17  11.478  -0.510  -3.207
  129   1HD   LYS  17          2HD       LYS  17  12.948  -1.528  -4.901
  130   2HD   LYS  17          1HD       LYS  17  11.724  -2.676  -4.402
  131   1HE   LYS  17          2HE       LYS  17  10.401  -2.173  -6.463
  132   2HE   LYS  17          1HE       LYS  17  11.610  -0.992  -6.950
  133   1HZ   LYS  17          1HZ       LYS  17  12.054  -2.998  -8.067
  134   2HZ   LYS  17          2HZ       LYS  17  11.950  -3.911  -6.638
  135   3HZ   LYS  17          3HZ       LYS  17  13.247  -2.838  -6.868
  136    HA   HYP  18           HA       HYP  18   9.784   3.429  -5.991
  137   1HB   HYP  18          1HB       HYP  18   8.839   2.817  -7.950
  138   2HB   HYP  18          2HB       HYP  18   7.653   4.034  -7.549
  139   1HD   HYP  18          1HD1      HYP  18   8.282   0.343  -6.612
  140   2HD   HYP  18          2HD1      HYP  18   6.906   0.584  -5.519
  141    HOD  HYP  18           HD2      HYP  18   6.118   0.708  -8.081
  142    HG   HYP  18           HG       HYP  18   6.173   2.469  -6.606
  143    H    HIS  19           H        HIS  19   7.433   3.218  -3.617
  144    HA   HIS  19           HA       HIS  19   6.436   5.952  -3.737
  145   1HB   HIS  19          2HB       HIS  19   6.424   3.925  -1.451
  146   2HB   HIS  19          1HB       HIS  19   5.594   5.468  -1.408
  147    HD1  HIS  19           HD1      HIS  19   3.254   4.531  -1.473
  148    HD2  HIS  19           HD2      HIS  19   5.437   3.115  -4.615
  149    HE1  HIS  19           HE1      HIS  19   1.662   3.393  -2.970
  150    H    ARG  20           H        ARG  20   7.012   7.671  -2.403
  151    HA   ARG  20           HA       ARG  20   9.824   7.968  -1.886
  152   1HB   ARG  20          2HB       ARG  20   7.485   9.670  -0.910
  153   2HB   ARG  20          1HB       ARG  20   9.162  10.171  -0.910
  154   1HG   ARG  20          2HG       ARG  20   7.540   9.486  -3.401
  155   2HG   ARG  20          1HG       ARG  20   7.917  11.105  -2.850
  156   1HD   ARG  20          2HD       ARG  20  10.350  10.649  -3.147
  157   2HD   ARG  20          1HD       ARG  20   9.980   9.024  -3.725
  158    HE   ARG  20           HE       ARG  20   8.453  10.733  -5.316
  159   1HH1  ARG  20          1HH1      ARG  20  11.804  10.254  -4.565
  160   2HH1  ARG  20          2HH1      ARG  20  12.345  10.807  -6.115
  161   1HH2  ARG  20          1HH2      ARG  20   9.115  11.432  -7.282
  162   2HH2  ARG  20          2HH2      ARG  20  10.802  11.482  -7.676
  163    H    CYS  21           H        CYS  21   7.307   6.678  -0.010
  164    HA   CYS  21           HA       CYS  21   8.689   7.077   2.578
  165   1HB   CYS  21          2HB       CYS  21   6.194   5.478   2.018
  166   2HB   CYS  21          1HB       CYS  21   6.752   6.045   3.563
  167    H    CY3  22           H        CY3  22   8.421   4.728   0.100
  168    HA   CY3  22           HA       CY3  22   9.971   2.782   1.724
  169   1HB   CY3  22          1HB       CY3  22   8.437   0.981   0.783
  170   2HB   CY3  22          2HB       CY3  22   7.444   2.253   0.122
  171   1HN1  CY3  22          1H        CY3  22  10.628   4.692  -0.473
  172   2HN1  CY3  22          2H        CY3  22  11.314   3.746  -1.696
  Start of MODEL    8
    1    HN   PCA   1           HN       GLP   1  -6.857   5.794  -0.603
    2    HA   PCA   1           HA       GLP   1  -5.622   6.725   1.444
    3   1HB   PCA   1          1HB       GLP   1  -6.705   5.927   3.283
    4   2HB   PCA   1          2HB       GLP   1  -5.529   4.641   3.249
    5   1HG   PCA   1          1HG       GLP   1  -8.218   4.162   3.042
    6   2HG   PCA   1          2HG       GLP   1  -7.014   3.123   2.249
    7    H    ARG   2           H        ARG   2  -3.447   6.561   1.578
    8    HA   ARG   2           HA       ARG   2  -2.093   4.743  -0.208
    9   1HB   ARG   2          2HB       ARG   2  -1.291   7.065   0.204
   10   2HB   ARG   2          1HB       ARG   2  -1.004   6.684   1.886
   11   1HG   ARG   2          2HG       ARG   2   1.110   6.612   0.610
   12   2HG   ARG   2          1HG       ARG   2   0.727   5.030   1.254
   13   1HD   ARG   2          2HD       ARG   2   1.516   4.891  -1.093
   14   2HD   ARG   2          1HD       ARG   2  -0.148   4.336  -0.981
   15    HE   ARG   2           HE       ARG   2   0.089   7.188  -1.571
   16   1HH1  ARG   2          1HH1      ARG   2   0.028   3.981  -2.885
   17   2HH1  ARG   2          2HH1      ARG   2  -0.492   4.510  -4.449
   18   1HH2  ARG   2          1HH2      ARG   2  -0.568   7.878  -3.544
   19   2HH2  ARG   2          2HH2      ARG   2  -0.835   6.746  -4.828
   20    H    LEU   3           H        LEU   3  -2.183   2.699   0.351
   21    HA   LEU   3           HA       LEU   3  -2.128   1.611   2.966
   22   1HB   LEU   3          2HB       LEU   3  -1.877  -0.571   1.829
   23   2HB   LEU   3          1HB       LEU   3  -3.068   0.410   1.027
   24    HG   LEU   3           HG       LEU   3  -0.228  -0.131   0.022
   25   1HD1  LEU   3          1HD1      LEU   3  -1.751  -2.050  -0.186
   26   2HD1  LEU   3          2HD1      LEU   3  -1.395  -1.384  -1.767
   27   3HD1  LEU   3          3HD1      LEU   3  -2.937  -1.044  -0.997
   28   1HD2  LEU   3          1HD2      LEU   3  -0.916   2.135  -0.761
   29   2HD2  LEU   3          2HD2      LEU   3  -2.409   1.454  -1.390
   30   3HD2  LEU   3          3HD2      LEU   3  -0.860   0.988  -2.071
   31    H    CYS   4           H        CYS   4   0.420   1.595   0.567
   32    HA   CYS   4           HA       CYS   4   2.515   0.400   1.909
   33   1HB   CYS   4          2HB       CYS   4   2.827   2.771   0.060
   34   2HB   CYS   4          1HB       CYS   4   3.969   1.533   0.389
   35    H    CYS   5           H        CYS   5   2.154   3.888   1.630
   36    HA   CYS   5           HA       CYS   5   4.174   4.457   3.629
   37   1HB   CYS   5          2HB       CYS   5   3.453   5.976   1.695
   38   2HB   CYS   5          1HB       CYS   5   2.043   6.370   2.646
   39    H    GLY   6           H        GLY   6   0.676   4.366   3.630
   40   1HA   GLY   6          2HA       GLY   6   0.181   5.498   6.194
   41   2HA   GLY   6          1HA       GLY   6  -0.896   4.380   5.364
   42    H    PHE   7           H        PHE   7   0.940   2.224   5.209
   43    HA   PHE   7           HA       PHE   7   1.808   1.552   7.886
   44   1HB   PHE   7          2HB       PHE   7   0.195  -0.396   8.133
   45   2HB   PHE   7          1HB       PHE   7  -0.545   1.184   8.250
   46    HD1  PHE   7           HD1      PHE   7  -2.296   1.803   6.765
   47    HD2  PHE   7           HD2      PHE   7   0.051  -1.629   5.898
   48    HE1  PHE   7           HE1      PHE   7  -3.858   1.191   4.977
   49    HE2  PHE   7           HE2      PHE   7  -1.515  -2.250   4.103
   50    HZ   PHE   7           HZ       PHE   7  -3.472  -0.835   3.642
   51    HA   HYP   8           HA       HYP   8   4.733  -0.623   5.761
   52   1HB   HYP   8          1HB       HYP   8   5.921  -0.556   7.687
   53   2HB   HYP   8          2HB       HYP   8   5.738  -2.291   7.621
   54   1HD   HYP   8          1HD1      HYP   8   3.555   0.683   8.842
   55   2HD   HYP   8          2HD1      HYP   8   2.317  -0.574   9.043
   56    HOD  HYP   8           HD2      HYP   8   4.444  -0.908  10.779
   57    HG   HYP   8           HG       HYP   8   3.869  -2.288   9.052
   58    H    LYS   9           H        LYS   9   1.927  -2.259   6.567
   59    HA   LYS   9           HA       LYS   9   2.616  -4.947   5.922
   60   1HB   LYS   9          2HB       LYS   9   0.416  -4.241   7.002
   61   2HB   LYS   9          1HB       LYS   9  -0.062  -3.554   5.468
   62   1HG   LYS   9          2HG       LYS   9  -1.085  -5.752   5.725
   63   2HG   LYS   9          1HG       LYS   9  -0.020  -5.707   4.343
   64   1HD   LYS   9          2HD       LYS   9   0.266  -7.809   5.590
   65   2HD   LYS   9          1HD       LYS   9   1.750  -6.888   5.653
   66   1HE   LYS   9          2HE       LYS   9   1.131  -6.075   7.944
   67   2HE   LYS   9          1HE       LYS   9  -0.367  -6.993   7.858
   68   1HZ   LYS   9          1HZ       LYS   9   2.334  -7.878   8.334
   69   2HZ   LYS   9          2HZ       LYS   9   1.448  -8.860   7.267
   70   3HZ   LYS   9          3HZ       LYS   9   0.856  -8.554   8.829
   71    H    SER  10           H        SER  10   1.675  -2.146   3.859
   72    HA   SER  10           HA       SER  10   1.853  -3.939   1.498
   73   1HB   SER  10          2HB       SER  10   1.077  -1.012   1.798
   74   2HB   SER  10          1HB       SER  10   1.025  -1.928   0.278
   75    HG   SER  10           HG       SER  10  -0.227  -2.648   2.720
   76    H    CYS  11           H        CYS  11   3.493  -1.289   3.026
   77    HA   CYS  11           HA       CYS  11   5.288  -0.224   1.353
   78   1HB   CYS  11          2HB       CYS  11   5.082   0.206   3.719
   79   2HB   CYS  11          1HB       CYS  11   5.861  -1.305   4.075
   80    H    ARG  12           H        ARG  12   5.676  -3.542   2.441
   81    HA   ARG  12           HA       ARG  12   8.352  -3.761   1.190
   82   1HB   ARG  12          2HB       ARG  12   7.819  -4.714   3.450
   83   2HB   ARG  12          1HB       ARG  12   6.664  -5.800   2.709
   84   1HG   ARG  12          2HG       ARG  12   8.488  -6.927   1.433
   85   2HG   ARG  12          1HG       ARG  12   9.649  -5.773   2.061
   86   1HD   ARG  12          2HD       ARG  12   8.003  -7.728   3.732
   87   2HD   ARG  12          1HD       ARG  12   9.696  -7.934   3.291
   88    HE   ARG  12           HE       ARG  12   9.258  -5.391   4.595
   89   1HH1  ARG  12          1HH1      ARG  12   9.609  -8.796   5.144
   90   2HH1  ARG  12          2HH1      ARG  12  10.209  -8.587   6.755
   91   1HH2  ARG  12          1HH2      ARG  12  10.012  -5.103   6.624
   92   2HH2  ARG  12          2HH2      ARG  12  10.441  -6.463   7.608
   93    H    SER  13           H        SER  13   5.792  -3.367  -0.287
   94    HA   SER  13           HA       SER  13   5.685  -5.810  -2.003
   95   1HB   SER  13          2HB       SER  13   3.474  -4.964  -1.212
   96   2HB   SER  13          1HB       SER  13   3.816  -3.386  -1.944
   97    HG   SER  13           HG       SER  13   3.897  -4.320  -3.928
   98    H    ARG  14           H        ARG  14   5.961  -5.663  -4.211
   99    HA   ARG  14           HA       ARG  14   8.025  -3.999  -5.174
  100   1HB   ARG  14          2HB       ARG  14   7.384  -6.164  -6.215
  101   2HB   ARG  14          1HB       ARG  14   5.862  -5.477  -6.731
  102   1HG   ARG  14          2HG       ARG  14   7.492  -5.526  -8.602
  103   2HG   ARG  14          1HG       ARG  14   7.038  -3.882  -8.220
  104   1HD   ARG  14          2HD       ARG  14   9.501  -4.105  -8.577
  105   2HD   ARG  14          1HD       ARG  14   9.158  -3.583  -6.935
  106    HE   ARG  14           HE       ARG  14   9.349  -6.487  -7.215
  107   1HH1  ARG  14          1HH1      ARG  14  11.092  -3.525  -6.744
  108   2HH1  ARG  14          2HH1      ARG  14  12.430  -4.306  -5.971
  109   1HH2  ARG  14          1HH2      ARG  14  11.036  -7.491  -6.241
  110   2HH2  ARG  14          2HH2      ARG  14  12.400  -6.580  -5.683
  111    H    GLN  15           H        GLN  15   4.566  -3.708  -5.266
  112    HA   GLN  15           HA       GLN  15   4.323  -1.446  -7.000
  113   1HB   GLN  15          2HB       GLN  15   2.442  -2.964  -6.417
  114   2HB   GLN  15          1HB       GLN  15   2.515  -2.433  -4.749
  115   1HG   GLN  15          2HG       GLN  15   1.924  -0.099  -5.479
  116   2HG   GLN  15          1HG       GLN  15   1.838  -0.659  -7.146
  117   1HE2  GLN  15          1HE2      GLN  15   0.445  -1.299  -3.900
  118   2HE2  GLN  15          2HE2      GLN  15  -1.073  -1.796  -4.477
  119    H    CYS  16           H        CYS  16   4.956  -1.826  -3.607
  120    HA   CYS  16           HA       CYS  16   4.667   1.012  -2.990
  121   1HB   CYS  16          2HB       CYS  16   5.701  -1.222  -1.271
  122   2HB   CYS  16          1HB       CYS  16   5.340   0.387  -0.766
  123    H    LYS  17           H        LYS  17   7.252  -0.974  -4.068
  124    HA   LYS  17           HA       LYS  17   9.472   0.217  -2.805
  125   1HB   LYS  17          2HB       LYS  17   9.300  -0.826  -5.667
  126   2HB   LYS  17          1HB       LYS  17  10.790  -0.484  -4.819
  127   1HG   LYS  17          2HG       LYS  17   8.705  -2.504  -3.954
  128   2HG   LYS  17          1HG       LYS  17  10.196  -2.903  -4.773
  129   1HD   LYS  17          2HD       LYS  17  11.479  -1.938  -2.831
  130   2HD   LYS  17          1HD       LYS  17   9.961  -1.632  -2.003
  131   1HE   LYS  17          2HE       LYS  17  10.926  -4.381  -2.865
  132   2HE   LYS  17          1HE       LYS  17  10.955  -3.750  -1.227
  133   1HZ   LYS  17          1HZ       LYS  17   8.613  -4.420  -2.886
  134   2HZ   LYS  17          2HZ       LYS  17   8.481  -3.423  -1.517
  135   3HZ   LYS  17          3HZ       LYS  17   9.042  -5.016  -1.355
  136    HA   HYP  18           HA       HYP  18   9.649   3.589  -6.246
  137   1HB   HYP  18          1HB       HYP  18   8.575   2.988  -8.145
  138   2HB   HYP  18          2HB       HYP  18   7.408   4.181  -7.626
  139   1HD   HYP  18          1HD1      HYP  18   8.067   0.429  -6.784
  140   2HD   HYP  18          2HD1      HYP  18   6.808   0.738  -5.576
  141    HOD  HYP  18           HD2      HYP  18   6.004   0.761  -8.135
  142    HG   HYP  18           HG       HYP  18   6.002   2.581  -6.654
  143    H    HIS  19           H        HIS  19   7.607   3.218  -3.651
  144    HA   HIS  19           HA       HIS  19   6.528   5.951  -3.617
  145   1HB   HIS  19          2HB       HIS  19   6.601   3.804  -1.443
  146   2HB   HIS  19          1HB       HIS  19   5.751   5.331  -1.312
  147    HD1  HIS  19           HD1      HIS  19   3.435   4.297  -1.328
  148    HD2  HIS  19           HD2      HIS  19   5.530   3.177  -4.641
  149    HE1  HIS  19           HE1      HIS  19   1.821   3.209  -2.842
  150    H    ARG  20           H        ARG  20   7.281   7.624  -2.388
  151    HA   ARG  20           HA       ARG  20  10.114   7.675  -1.809
  152   1HB   ARG  20          2HB       ARG  20   7.870   9.646  -1.200
  153   2HB   ARG  20          1HB       ARG  20   9.553   9.982  -0.866
  154   1HG   ARG  20          2HG       ARG  20   8.880  11.009  -2.997
  155   2HG   ARG  20          1HG       ARG  20  10.116   9.806  -3.257
  156   1HD   ARG  20          2HD       ARG  20   8.335   9.697  -4.992
  157   2HD   ARG  20          1HD       ARG  20   8.422   8.197  -4.110
  158    HE   ARG  20           HE       ARG  20   6.293   8.651  -3.193
  159   1HH1  ARG  20          1HH1      ARG  20   7.613  11.466  -4.727
  160   2HH1  ARG  20          2HH1      ARG  20   6.131  12.353  -4.625
  161   1HH2  ARG  20          1HH2      ARG  20   4.409   9.760  -3.051
  162   2HH2  ARG  20          2HH2      ARG  20   4.293  11.378  -3.662
  163    H    CYS  21           H        CYS  21   7.390   6.713  -0.073
  164    HA   CYS  21           HA       CYS  21   8.554   7.110   2.612
  165   1HB   CYS  21          2HB       CYS  21   6.078   5.549   1.837
  166   2HB   CYS  21          1HB       CYS  21   6.502   6.097   3.428
  167    H    CY3  22           H        CY3  22   8.346   4.754   0.147
  168    HA   CY3  22           HA       CY3  22   9.858   2.790   1.750
  169   1HB   CY3  22          1HB       CY3  22   8.236   1.008   0.851
  170   2HB   CY3  22          2HB       CY3  22   7.230   2.312   0.292
  171   1HN1  CY3  22          1H        CY3  22  10.944   4.462  -0.058
  172   2HN1  CY3  22          2H        CY3  22  11.311   3.663  -1.502
  Start of MODEL    9
    1    HN   PCA   1           HN       GLP   1  -4.512   7.997  -0.751
    2    HA   PCA   1           HA       GLP   1  -5.543   5.883   0.432
    3   1HB   PCA   1          1HB       GLP   1  -5.490   3.900  -0.728
    4   2HB   PCA   1          2HB       GLP   1  -3.860   4.142  -1.297
    5   1HG   PCA   1          1HG       GLP   1  -6.429   5.123  -2.494
    6   2HG   PCA   1          2HG       GLP   1  -4.920   4.651  -3.306
    7    H    ARG   2           H        ARG   2  -4.517   5.161   2.198
    8    HA   ARG   2           HA       ARG   2  -1.573   5.651   2.421
    9   1HB   ARG   2          2HB       ARG   2  -3.747   5.612   4.571
   10   2HB   ARG   2          1HB       ARG   2  -2.050   5.907   4.882
   11   1HG   ARG   2          2HG       ARG   2  -3.831   7.665   3.152
   12   2HG   ARG   2          1HG       ARG   2  -3.335   8.020   4.793
   13   1HD   ARG   2          2HD       ARG   2  -0.916   8.005   4.027
   14   2HD   ARG   2          1HD       ARG   2  -1.478   7.747   2.382
   15    HE   ARG   2           HE       ARG   2  -2.218   9.967   2.273
   16   1HH1  ARG   2          1HH1      ARG   2  -1.325   9.106   5.516
   17   2HH1  ARG   2          2HH1      ARG   2  -1.383  10.741   6.080
   18   1HH2  ARG   2          1HH2      ARG   2  -2.298  12.041   2.978
   19   2HH2  ARG   2          2HH2      ARG   2  -1.941  12.423   4.629
   20    H    LEU   3           H        LEU   3  -1.701   3.492   1.261
   21    HA   LEU   3           HA       LEU   3  -2.038   1.183   3.095
   22   1HB   LEU   3          2HB       LEU   3  -1.228   1.279   0.132
   23   2HB   LEU   3          1HB       LEU   3  -1.567  -0.178   1.041
   24    HG   LEU   3           HG       LEU   3  -3.567   2.049   0.441
   25   1HD1  LEU   3          1HD1      LEU   3  -4.561   0.356  -1.099
   26   2HD1  LEU   3          2HD1      LEU   3  -3.272  -0.769  -0.704
   27   3HD1  LEU   3          3HD1      LEU   3  -2.907   0.719  -1.561
   28   1HD2  LEU   3          1HD2      LEU   3  -4.079   0.831   2.580
   29   2HD2  LEU   3          2HD2      LEU   3  -3.978  -0.697   1.722
   30   3HD2  LEU   3          3HD2      LEU   3  -5.250   0.450   1.333
   31    H    CYS   4           H        CYS   4   0.338   1.871   0.673
   32    HA   CYS   4           HA       CYS   4   2.634   0.745   1.847
   33   1HB   CYS   4          2HB       CYS   4   2.786   3.105  -0.049
   34   2HB   CYS   4          1HB       CYS   4   3.821   1.760   0.142
   35    H    CYS   5           H        CYS   5   1.699   4.112   1.550
   36    HA   CYS   5           HA       CYS   5   3.810   5.102   3.233
   37   1HB   CYS   5          2HB       CYS   5   2.503   6.366   1.411
   38   2HB   CYS   5          1HB       CYS   5   1.225   6.549   2.589
   39    H    GLY   6           H        GLY   6   0.367   4.537   3.790
   40   1HA   GLY   6          2HA       GLY   6   0.248   5.556   6.448
   41   2HA   GLY   6          1HA       GLY   6  -0.858   4.365   5.781
   42    H    PHE   7           H        PHE   7   1.178   2.417   5.202
   43    HA   PHE   7           HA       PHE   7   2.500   1.773   7.699
   44   1HB   PHE   7          2HB       PHE   7   1.161  -0.357   8.081
   45   2HB   PHE   7          1HB       PHE   7   0.270   1.122   8.365
   46    HD1  PHE   7           HD1      PHE   7  -1.707   1.611   7.090
   47    HD2  PHE   7           HD2      PHE   7   0.855  -1.548   5.869
   48    HE1  PHE   7           HE1      PHE   7  -3.396   0.869   5.471
   49    HE2  PHE   7           HE2      PHE   7  -0.833  -2.301   4.252
   50    HZ   PHE   7           HZ       PHE   7  -2.961  -1.090   4.047
   51    HA   HYP   8           HA       HYP   8   5.261  -0.168   5.048
   52   1HB   HYP   8          1HB       HYP   8   6.742   0.025   6.769
   53   2HB   HYP   8          2HB       HYP   8   6.680  -1.722   6.724
   54   1HD   HYP   8          1HD1      HYP   8   4.550   1.116   8.287
   55   2HD   HYP   8          2HD1      HYP   8   3.434  -0.202   8.702
   56    HOD  HYP   8           HD2      HYP   8   6.589  -1.176   9.712
   57    HG   HYP   8           HG       HYP   8   5.049  -1.839   8.430
   58    H    LYS   9           H        LYS   9   2.756  -1.952   6.378
   59    HA   LYS   9           HA       LYS   9   3.475  -4.618   5.628
   60   1HB   LYS   9          2HB       LYS   9   0.623  -3.501   5.523
   61   2HB   LYS   9          1HB       LYS   9   1.115  -5.148   5.764
   62   1HG   LYS   9          2HG       LYS   9   1.689  -2.916   7.743
   63   2HG   LYS   9          1HG       LYS   9   0.419  -4.109   7.901
   64   1HD   LYS   9          2HD       LYS   9   2.098  -5.934   7.984
   65   2HD   LYS   9          1HD       LYS   9   3.400  -4.775   7.782
   66   1HE   LYS   9          2HE       LYS   9   1.447  -4.795  10.114
   67   2HE   LYS   9          1HE       LYS   9   3.109  -5.360  10.168
   68   1HZ   LYS   9          1HZ       LYS   9   3.502  -3.280  10.820
   69   2HZ   LYS   9          2HZ       LYS   9   2.073  -2.664  10.140
   70   3HZ   LYS   9          3HZ       LYS   9   3.437  -2.918   9.163
   71    H    SER  10           H        SER  10   2.005  -1.878   3.779
   72    HA   SER  10           HA       SER  10   1.773  -3.613   1.428
   73   1HB   SER  10          2HB       SER  10   1.324  -0.648   1.913
   74   2HB   SER  10          1HB       SER  10   0.981  -1.436   0.362
   75    HG   SER  10           HG       SER  10  -0.364  -2.859   1.499
   76    H    CYS  11           H        CYS  11   4.120  -1.422   2.833
   77    HA   CYS  11           HA       CYS  11   5.651  -0.775   0.534
   78   1HB   CYS  11          2HB       CYS  11   6.588  -1.185   3.359
   79   2HB   CYS  11          1HB       CYS  11   7.603  -0.576   2.093
   80    H    ARG  12           H        ARG  12   5.274  -3.832   1.946
   81    HA   ARG  12           HA       ARG  12   7.897  -4.883   1.207
   82   1HB   ARG  12          2HB       ARG  12   6.512  -5.782   3.113
   83   2HB   ARG  12          1HB       ARG  12   5.305  -6.316   1.968
   84   1HG   ARG  12          2HG       ARG  12   6.725  -8.206   2.630
   85   2HG   ARG  12          1HG       ARG  12   6.971  -7.875   0.932
   86   1HD   ARG  12          2HD       ARG  12   9.077  -6.585   1.524
   87   2HD   ARG  12          1HD       ARG  12   8.785  -6.956   3.216
   88    HE   ARG  12           HE       ARG  12   9.476  -9.173   2.832
   89   1HH1  ARG  12          1HH1      ARG  12   9.057  -7.464  -0.160
   90   2HH1  ARG  12          2HH1      ARG  12   9.820  -8.704  -1.097
   91   1HH2  ARG  12          1HH2      ARG  12  10.438 -10.742   1.665
   92   2HH2  ARG  12          2HH2      ARG  12  10.613 -10.588  -0.051
   93    H    SER  13           H        SER  13   4.982  -4.250  -0.360
   94    HA   SER  13           HA       SER  13   5.171  -6.231  -2.487
   95   1HB   SER  13          2HB       SER  13   2.946  -5.293  -1.795
   96   2HB   SER  13          1HB       SER  13   3.477  -3.685  -2.319
   97    HG   SER  13           HG       SER  13   3.769  -5.852  -4.063
   98    H    ARG  14           H        ARG  14   5.669  -5.830  -4.621
   99    HA   ARG  14           HA       ARG  14   7.916  -4.128  -5.139
  100   1HB   ARG  14          2HB       ARG  14   7.455  -6.240  -6.359
  101   2HB   ARG  14          1HB       ARG  14   6.016  -5.538  -7.071
  102   1HG   ARG  14          2HG       ARG  14   7.450  -3.804  -8.203
  103   2HG   ARG  14          1HG       ARG  14   8.876  -4.552  -7.510
  104   1HD   ARG  14          2HD       ARG  14   6.931  -5.904  -9.448
  105   2HD   ARG  14          1HD       ARG  14   8.526  -5.299  -9.844
  106    HE   ARG  14           HE       ARG  14   9.528  -7.082  -8.618
  107   1HH1  ARG  14          1HH1      ARG  14   6.053  -7.195  -8.516
  108   2HH1  ARG  14          2HH1      ARG  14   6.028  -8.834  -7.964
  109   1HH2  ARG  14          1HH2      ARG  14   9.496  -9.142  -7.922
  110   2HH2  ARG  14          2HH2      ARG  14   7.992  -9.948  -7.619
  111    H    GLN  15           H        GLN  15   4.493  -3.818  -5.549
  112    HA   GLN  15           HA       GLN  15   4.370  -1.539  -7.261
  113   1HB   GLN  15          2HB       GLN  15   2.446  -3.048  -6.736
  114   2HB   GLN  15          1HB       GLN  15   2.447  -2.494  -5.080
  115   1HG   GLN  15          2HG       GLN  15   1.881  -0.731  -7.510
  116   2HG   GLN  15          1HG       GLN  15   0.656  -1.408  -6.455
  117   1HE2  GLN  15          1HE2      GLN  15   1.605  -0.904  -3.908
  118   2HE2  GLN  15          2HE2      GLN  15   1.802   0.766  -3.674
  119    H    CYS  16           H        CYS  16   4.351  -1.873  -3.747
  120    HA   CYS  16           HA       CYS  16   4.431   0.985  -3.255
  121   1HB   CYS  16          2HB       CYS  16   4.930  -1.294  -1.409
  122   2HB   CYS  16          1HB       CYS  16   4.780   0.362  -0.951
  123    H    LYS  17           H        LYS  17   6.865  -1.345  -3.820
  124    HA   LYS  17           HA       LYS  17   8.990  -0.628  -2.243
  125   1HB   LYS  17          2HB       LYS  17   9.045  -2.446  -3.903
  126   2HB   LYS  17          1HB       LYS  17   9.077  -1.302  -5.222
  127   1HG   LYS  17          2HG       LYS  17  11.329  -2.154  -4.812
  128   2HG   LYS  17          1HG       LYS  17  11.283  -0.444  -4.447
  129   1HD   LYS  17          2HD       LYS  17  11.043  -1.004  -1.995
  130   2HD   LYS  17          1HD       LYS  17  11.096  -2.710  -2.398
  131   1HE   LYS  17          2HE       LYS  17  13.319  -1.904  -1.660
  132   2HE   LYS  17          1HE       LYS  17  13.392  -2.374  -3.353
  133   1HZ   LYS  17          1HZ       LYS  17  13.517  -0.222  -4.046
  134   2HZ   LYS  17          2HZ       LYS  17  14.364  -0.124  -2.577
  135   3HZ   LYS  17          3HZ       LYS  17  12.750   0.402  -2.664
  136    HA   HYP  18           HA       HYP  18  10.448   2.955  -4.923
  137   1HB   HYP  18          1HB       HYP  18  10.091   2.328  -7.071
  138   2HB   HYP  18          2HB       HYP  18   9.160   3.803  -7.084
  139   1HD   HYP  18          1HD1      HYP  18   7.756   0.172  -5.774
  140   2HD   HYP  18          2HD1      HYP  18   6.776   1.500  -5.144
  141    HOD  HYP  18           HD2      HYP  18   8.747   0.467  -7.705
  142    HG   HYP  18           HG       HYP  18   7.145   2.697  -7.009
  143    H    HIS  19           H        HIS  19   7.656   3.056  -3.238
  144    HA   HIS  19           HA       HIS  19   6.814   5.777  -3.653
  145   1HB   HIS  19          2HB       HIS  19   6.389   3.881  -1.298
  146   2HB   HIS  19          1HB       HIS  19   5.614   5.451  -1.428
  147    HD1  HIS  19           HD1      HIS  19   3.320   4.256  -1.609
  148    HD2  HIS  19           HD2      HIS  19   5.780   3.307  -4.711
  149    HE1  HIS  19           HE1      HIS  19   1.901   3.181  -3.319
  150    H    ARG  20           H        ARG  20   7.182   7.582  -2.509
  151    HA   ARG  20           HA       ARG  20   9.837   7.956  -1.460
  152   1HB   ARG  20          2HB       ARG  20   7.391   9.767  -1.245
  153   2HB   ARG  20          1HB       ARG  20   9.049  10.262  -0.955
  154   1HG   ARG  20          2HG       ARG  20   9.637   9.726  -3.311
  155   2HG   ARG  20          1HG       ARG  20   7.986   9.206  -3.610
  156   1HD   ARG  20          2HD       ARG  20   7.171  11.514  -3.032
  157   2HD   ARG  20          1HD       ARG  20   8.835  12.013  -2.770
  158    HE   ARG  20           HE       ARG  20   9.147  12.106  -5.087
  159   1HH1  ARG  20          1HH1      ARG  20   6.271  10.321  -4.327
  160   2HH1  ARG  20          2HH1      ARG  20   5.759  10.230  -5.979
  161   1HH2  ARG  20          1HH2      ARG  20   8.517  11.998  -7.178
  162   2HH2  ARG  20          2HH2      ARG  20   7.048  11.189  -7.617
  163    H    CYS  21           H        CYS  21   6.903   6.940  -0.104
  164    HA   CYS  21           HA       CYS  21   7.534   7.685   2.679
  165   1HB   CYS  21          2HB       CYS  21   5.382   5.866   1.594
  166   2HB   CYS  21          1HB       CYS  21   5.485   6.491   3.214
  167    H    CY3  22           H        CY3  22   7.881   5.031   0.511
  168    HA   CY3  22           HA       CY3  22   8.824   3.195   2.674
  169   1HB   CY3  22          1HB       CY3  22   8.539   1.421   1.008
  170   2HB   CY3  22          2HB       CY3  22   8.143   2.584  -0.217
  171   1HN1  CY3  22          1H        CY3  22   9.895   5.464   0.531
  172   2HN1  CY3  22          2H        CY3  22  11.430   4.871   0.171
  Start of MODEL   10
    1    HN   PCA   1           HN       GLP   1  -6.713   6.505  -0.255
    2    HA   PCA   1           HA       GLP   1  -6.321   4.104   0.571
    3   1HB   PCA   1          1HB       GLP   1  -6.823   2.740  -1.191
    4   2HB   PCA   1          2HB       GLP   1  -5.118   2.787  -1.540
    5   1HG   PCA   1          1HG       GLP   1  -6.978   3.641  -3.347
    6   2HG   PCA   1          2HG       GLP   1  -5.371   4.395  -3.241
    7    H    ARG   2           H        ARG   2  -4.880   5.279   1.833
    8    HA   ARG   2           HA       ARG   2  -2.149   5.840   0.835
    9   1HB   ARG   2          2HB       ARG   2  -3.485   7.452   2.319
   10   2HB   ARG   2          1HB       ARG   2  -3.400   6.268   3.600
   11   1HG   ARG   2          2HG       ARG   2  -1.681   7.912   4.004
   12   2HG   ARG   2          1HG       ARG   2  -0.864   6.446   3.512
   13   1HD   ARG   2          2HD       ARG   2  -0.638   7.312   1.184
   14   2HD   ARG   2          1HD       ARG   2  -1.491   8.779   1.638
   15    HE   ARG   2           HE       ARG   2   1.287   8.187   2.147
   16   1HH1  ARG   2          1HH1      ARG   2  -1.493   9.821   3.421
   17   2HH1  ARG   2          2HH1      ARG   2  -0.548  10.965   4.311
   18   1HH2  ARG   2          1HH2      ARG   2   2.496   9.625   3.262
   19   2HH2  ARG   2          2HH2      ARG   2   1.740  10.854   4.219
   20    H    LEU   3           H        LEU   3  -2.399   3.342   0.523
   21    HA   LEU   3           HA       LEU   3  -2.092   1.561   2.730
   22   1HB   LEU   3          2HB       LEU   3  -1.292   1.269  -0.200
   23   2HB   LEU   3          1HB       LEU   3  -1.354  -0.059   0.938
   24    HG   LEU   3           HG       LEU   3  -3.750   1.667   0.155
   25   1HD1  LEU   3          1HD1      LEU   3  -2.961  -1.174  -0.663
   26   2HD1  LEU   3          2HD1      LEU   3  -2.913   0.232  -1.712
   27   3HD1  LEU   3          3HD1      LEU   3  -4.453  -0.364  -1.116
   28   1HD2  LEU   3          1HD2      LEU   3  -3.935   0.629   2.449
   29   2HD2  LEU   3          2HD2      LEU   3  -3.579  -0.939   1.750
   30   3HD2  LEU   3          3HD2      LEU   3  -5.061  -0.099   1.322
   31    H    CYS   4           H        CYS   4   0.417   1.578   0.367
   32    HA   CYS   4           HA       CYS   4   2.585   0.728   1.631
   33   1HB   CYS   4          2HB       CYS   4   2.799   3.149  -0.172
   34   2HB   CYS   4          1HB       CYS   4   3.945   1.914   0.120
   35    H    CYS   5           H        CYS   5   1.857   4.184   1.680
   36    HA   CYS   5           HA       CYS   5   4.068   4.708   3.533
   37   1HB   CYS   5          2HB       CYS   5   3.182   6.277   1.715
   38   2HB   CYS   5          1HB       CYS   5   1.836   6.580   2.782
   39    H    GLY   6           H        GLY   6   0.630   4.221   3.771
   40   1HA   GLY   6          2HA       GLY   6   0.197   5.302   6.386
   41   2HA   GLY   6          1HA       GLY   6  -0.835   4.129   5.591
   42    H    PHE   7           H        PHE   7   0.965   2.012   5.306
   43    HA   PHE   7           HA       PHE   7   2.055   1.418   7.957
   44   1HB   PHE   7          2HB       PHE   7   0.599  -0.507   8.425
   45   2HB   PHE   7          1HB       PHE   7  -0.350   0.936   8.254
   46    HD1  PHE   7           HD1      PHE   7  -1.608  -1.639   8.229
   47    HD2  PHE   7           HD2      PHE   7   0.030   0.478   4.916
   48    HE1  PHE   7           HE1      PHE   7  -3.121  -2.819   6.711
   49    HE2  PHE   7           HE2      PHE   7  -1.481  -0.695   3.415
   50    HZ   PHE   7           HZ       PHE   7  -3.065  -2.354   4.297
   51    HA   HYP   8           HA       HYP   8   5.033  -0.767   5.821
   52   1HB   HYP   8          1HB       HYP   8   6.199  -0.940   7.743
   53   2HB   HYP   8          2HB       HYP   8   5.854  -2.647   7.591
   54   1HD   HYP   8          1HD1      HYP   8   3.942   0.471   8.881
   55   2HD   HYP   8          2HD1      HYP   8   2.603  -0.672   9.086
   56    HOD  HYP   8           HD2      HYP   8   4.648  -1.094  10.761
   57    HG   HYP   8           HG       HYP   8   3.986  -2.528   9.013
   58    H    LYS   9           H        LYS   9   2.132  -2.263   6.465
   59    HA   LYS   9           HA       LYS   9   2.596  -4.949   5.624
   60   1HB   LYS   9          2HB       LYS   9   0.094  -3.218   5.581
   61   2HB   LYS   9          1HB       LYS   9   0.076  -4.916   5.173
   62   1HG   LYS   9          2HG       LYS   9  -0.627  -4.605   7.503
   63   2HG   LYS   9          1HG       LYS   9   0.872  -5.502   7.438
   64   1HD   LYS   9          2HD       LYS   9   2.148  -3.493   8.084
   65   2HD   LYS   9          1HD       LYS   9   0.694  -2.516   8.025
   66   1HE   LYS   9          2HE       LYS   9   1.258  -3.162  10.352
   67   2HE   LYS   9          1HE       LYS   9  -0.244  -3.940   9.880
   68   1HZ   LYS   9          1HZ       LYS   9   1.483  -5.361  11.010
   69   2HZ   LYS   9          2HZ       LYS   9   2.369  -5.274   9.563
   70   3HZ   LYS   9          3HZ       LYS   9   0.821  -5.971   9.571
   71    H    SER  10           H        SER  10   1.668  -1.999   3.793
   72    HA   SER  10           HA       SER  10   1.700  -3.588   1.294
   73   1HB   SER  10          2HB       SER  10   1.076  -0.666   1.901
   74   2HB   SER  10          1HB       SER  10   0.917  -1.403   0.293
   75    HG   SER  10           HG       SER  10  -0.947  -2.020   1.046
   76    H    CYS  11           H        CYS  11   3.486  -1.156   2.987
   77    HA   CYS  11           HA       CYS  11   5.315  -0.066   1.321
   78   1HB   CYS  11          2HB       CYS  11   5.060   0.259   3.736
   79   2HB   CYS  11          1HB       CYS  11   5.837  -1.272   3.994
   80    H    ARG  12           H        ARG  12   5.452  -3.415   2.287
   81    HA   ARG  12           HA       ARG  12   8.156  -3.874   1.318
   82   1HB   ARG  12          2HB       ARG  12   7.196  -5.094   3.237
   83   2HB   ARG  12          1HB       ARG  12   5.968  -5.782   2.206
   84   1HG   ARG  12          2HG       ARG  12   7.737  -7.432   2.617
   85   2HG   ARG  12          1HG       ARG  12   7.705  -7.024   0.921
   86   1HD   ARG  12          2HD       ARG  12  10.049  -7.087   1.779
   87   2HD   ARG  12          1HD       ARG  12   9.644  -5.465   1.253
   88    HE   ARG  12           HE       ARG  12   9.816  -4.741   3.476
   89   1HH1  ARG  12          1HH1      ARG  12   9.540  -8.198   3.368
   90   2HH1  ARG  12          2HH1      ARG  12   9.855  -8.383   5.059
   91   1HH2  ARG  12          1HH2      ARG  12  10.212  -4.960   5.617
   92   2HH2  ARG  12          2HH2      ARG  12  10.239  -6.529   6.350
   93    H    SER  13           H        SER  13   5.021  -4.146  -0.154
   94    HA   SER  13           HA       SER  13   5.655  -6.027  -2.209
   95   1HB   SER  13          2HB       SER  13   3.616  -5.102  -3.385
   96   2HB   SER  13          1HB       SER  13   3.274  -5.414  -1.678
   97    HG   SER  13           HG       SER  13   4.037  -2.963  -2.871
   98    H    ARG  14           H        ARG  14   6.110  -5.763  -4.342
   99    HA   ARG  14           HA       ARG  14   8.097  -3.890  -5.077
  100   1HB   ARG  14          2HB       ARG  14   7.742  -6.081  -6.207
  101   2HB   ARG  14          1HB       ARG  14   6.197  -5.535  -6.816
  102   1HG   ARG  14          2HG       ARG  14   7.902  -5.422  -8.583
  103   2HG   ARG  14          1HG       ARG  14   7.336  -3.811  -8.208
  104   1HD   ARG  14          2HD       ARG  14   9.355  -3.405  -6.821
  105   2HD   ARG  14          1HD       ARG  14   9.911  -5.053  -7.133
  106    HE   ARG  14           HE       ARG  14   9.381  -3.600  -9.584
  107   1HH1  ARG  14          1HH1      ARG  14  11.665  -4.051  -7.014
  108   2HH1  ARG  14          2HH1      ARG  14  13.019  -3.581  -7.985
  109   1HH2  ARG  14          1HH2      ARG  14  11.078  -2.998 -10.827
  110   2HH2  ARG  14          2HH2      ARG  14  12.684  -2.971 -10.177
  111    H    GLN  15           H        GLN  15   4.694  -3.783  -5.107
  112    HA   GLN  15           HA       GLN  15   4.197  -1.643  -6.928
  113   1HB   GLN  15          2HB       GLN  15   2.455  -3.251  -6.031
  114   2HB   GLN  15          1HB       GLN  15   2.623  -2.513  -4.457
  115   1HG   GLN  15          2HG       GLN  15   0.646  -1.588  -5.621
  116   2HG   GLN  15          1HG       GLN  15   1.837  -0.321  -5.369
  117   1HE2  GLN  15          1HE2      GLN  15   1.790  -2.912  -7.843
  118   2HE2  GLN  15          2HE2      GLN  15   1.758  -1.863  -9.183
  119    H    CYS  16           H        CYS  16   4.771  -1.817  -3.483
  120    HA   CYS  16           HA       CYS  16   4.624   1.059  -3.082
  121   1HB   CYS  16          2HB       CYS  16   5.390  -1.134  -1.195
  122   2HB   CYS  16          1HB       CYS  16   5.149   0.521  -0.784
  123    H    LYS  17           H        LYS  17   7.254  -1.181  -3.598
  124    HA   LYS  17           HA       LYS  17   9.370   0.125  -2.326
  125   1HB   LYS  17          2HB       LYS  17   9.436  -1.265  -5.025
  126   2HB   LYS  17          1HB       LYS  17  10.864  -0.812  -4.112
  127   1HG   LYS  17          2HG       LYS  17  10.030  -2.182  -2.189
  128   2HG   LYS  17          1HG       LYS  17   8.656  -2.675  -3.153
  129   1HD   LYS  17          2HD       LYS  17  10.249  -3.655  -4.853
  130   2HD   LYS  17          1HD       LYS  17  11.572  -3.244  -3.784
  131   1HE   LYS  17          2HE       LYS  17   9.257  -5.092  -3.068
  132   2HE   LYS  17          1HE       LYS  17  10.891  -5.605  -3.449
  133   1HZ   LYS  17          1HZ       LYS  17  10.995  -5.540  -1.204
  134   2HZ   LYS  17          2HZ       LYS  17   9.873  -4.274  -1.058
  135   3HZ   LYS  17          3HZ       LYS  17  11.468  -3.943  -1.536
  136    HA   HYP  18           HA       HYP  18  10.008   3.230  -5.930
  137   1HB   HYP  18          1HB       HYP  18   9.233   2.385  -7.889
  138   2HB   HYP  18          2HB       HYP  18   8.076   3.684  -7.718
  139   1HD   HYP  18          1HD1      HYP  18   8.253   0.000  -6.307
  140   2HD   HYP  18          2HD1      HYP  18   6.914   0.647  -5.344
  141    HOD  HYP  18           HD2      HYP  18   7.976   0.511  -8.417
  142    HG   HYP  18           HG       HYP  18   6.426   2.284  -6.832
  143    H    HIS  19           H        HIS  19   7.949   3.202  -3.484
  144    HA   HIS  19           HA       HIS  19   6.742   5.877  -3.906
  145   1HB   HIS  19          2HB       HIS  19   6.503   3.908  -1.587
  146   2HB   HIS  19          1HB       HIS  19   5.686   5.458  -1.657
  147    HD1  HIS  19           HD1      HIS  19   3.359   4.525  -1.909
  148    HD2  HIS  19           HD2      HIS  19   5.800   3.045  -4.819
  149    HE1  HIS  19           HE1      HIS  19   1.900   3.369  -3.522
  150    H    ARG  20           H        ARG  20   7.163   7.628  -2.601
  151    HA   ARG  20           HA       ARG  20   9.889   8.025  -1.815
  152   1HB   ARG  20          2HB       ARG  20   7.421   9.666  -1.121
  153   2HB   ARG  20          1HB       ARG  20   9.077  10.214  -0.938
  154   1HG   ARG  20          2HG       ARG  20   9.434   9.961  -3.387
  155   2HG   ARG  20          1HG       ARG  20   7.773   9.418  -3.578
  156   1HD   ARG  20          2HD       ARG  20   6.951  11.585  -2.655
  157   2HD   ARG  20          1HD       ARG  20   8.609  12.149  -2.487
  158    HE   ARG  20           HE       ARG  20   7.080  11.957  -4.961
  159   1HH1  ARG  20          1HH1      ARG  20  10.248  11.987  -3.552
  160   2HH1  ARG  20          2HH1      ARG  20  11.011  12.541  -5.003
  161   1HH2  ARG  20          1HH2      ARG  20   8.024  12.658  -6.806
  162   2HH2  ARG  20          2HH2      ARG  20   9.732  12.926  -6.876
  163    H    CYS  21           H        CYS  21   7.162   6.841  -0.111
  164    HA   CYS  21           HA       CYS  21   8.331   7.304   2.560
  165   1HB   CYS  21          2HB       CYS  21   5.875   5.720   1.785
  166   2HB   CYS  21          1HB       CYS  21   6.298   6.229   3.392
  167    H    CY3  22           H        CY3  22   8.295   4.888   0.169
  168    HA   CY3  22           HA       CY3  22   9.851   3.053   1.871
  169   1HB   CY3  22          1HB       CY3  22   8.357   1.143   1.070
  170   2HB   CY3  22          2HB       CY3  22   7.258   2.339   0.430
  171   1HN1  CY3  22          1H        CY3  22  10.942   4.631   0.057
  172   2HN1  CY3  22          2H        CY3  22  11.309   3.820  -1.380
  Start of MODEL   11
    1    HN   PCA   1           HN       GLP   1  -6.279   5.630  -1.898
    2    HA   PCA   1           HA       GLP   1  -6.281   6.013   0.636
    3   1HB   PCA   1          1HB       GLP   1  -7.354   4.406   1.791
    4   2HB   PCA   1          2HB       GLP   1  -6.029   3.310   1.540
    5   1HG   PCA   1          1HG       GLP   1  -8.635   3.227   0.303
    6   2HG   PCA   1          2HG       GLP   1  -7.283   2.110   0.043
    7    H    ARG   2           H        ARG   2  -4.520   5.598   2.176
    8    HA   ARG   2           HA       ARG   2  -1.955   5.198   0.736
    9   1HB   ARG   2          2HB       ARG   2  -2.548   6.369   3.487
   10   2HB   ARG   2          1HB       ARG   2  -0.946   6.223   2.807
   11   1HG   ARG   2          2HG       ARG   2  -1.716   8.503   2.531
   12   2HG   ARG   2          1HG       ARG   2  -1.584   7.756   0.957
   13   1HD   ARG   2          2HD       ARG   2  -4.029   7.474   0.830
   14   2HD   ARG   2          1HD       ARG   2  -4.223   8.088   2.468
   15    HE   ARG   2           HE       ARG   2  -3.688   9.631   0.038
   16   1HH1  ARG   2          1HH1      ARG   2  -3.482   9.550   3.500
   17   2HH1  ARG   2          2HH1      ARG   2  -3.463  11.273   3.649
   18   1HH2  ARG   2          1HH2      ARG   2  -3.659  11.820   0.211
   19   2HH2  ARG   2          2HH2      ARG   2  -3.561  12.575   1.768
   20    H    LEU   3           H        LEU   3  -2.006   2.918   0.639
   21    HA   LEU   3           HA       LEU   3  -2.121   1.349   3.118
   22   1HB   LEU   3          2HB       LEU   3  -1.396   0.532   0.256
   23   2HB   LEU   3          1HB       LEU   3  -1.548  -0.579   1.595
   24    HG   LEU   3           HG       LEU   3  -3.956  -0.031   1.806
   25   1HD1  LEU   3          1HD1      LEU   3  -3.575   1.646  -0.710
   26   2HD1  LEU   3          2HD1      LEU   3  -4.008   2.276   0.872
   27   3HD1  LEU   3          3HD1      LEU   3  -5.115   1.231   0.023
   28   1HD2  LEU   3          1HD2      LEU   3  -3.221  -1.928   0.403
   29   2HD2  LEU   3          2HD2      LEU   3  -3.064  -0.864  -0.985
   30   3HD2  LEU   3          3HD2      LEU   3  -4.647  -1.182  -0.295
   31    H    CYS   4           H        CYS   4   0.209   1.452   0.543
   32    HA   CYS   4           HA       CYS   4   2.558   0.566   1.644
   33   1HB   CYS   4          2HB       CYS   4   2.565   2.954  -0.207
   34   2HB   CYS   4          1HB       CYS   4   3.698   1.693  -0.031
   35    H    CYS   5           H        CYS   5   1.584   3.938   1.486
   36    HA   CYS   5           HA       CYS   5   3.759   4.841   3.181
   37   1HB   CYS   5          2HB       CYS   5   2.674   6.198   1.345
   38   2HB   CYS   5          1HB       CYS   5   1.279   6.392   2.377
   39    H    GLY   6           H        GLY   6   0.264   4.494   3.662
   40   1HA   GLY   6          2HA       GLY   6   0.078   5.599   6.256
   41   2HA   GLY   6          1HA       GLY   6  -1.004   4.364   5.634
   42    H    PHE   7           H        PHE   7   1.081   2.435   5.219
   43    HA   PHE   7           HA       PHE   7   2.341   1.907   7.772
   44   1HB   PHE   7          2HB       PHE   7   1.030  -0.217   8.209
   45   2HB   PHE   7          1HB       PHE   7   0.079   1.244   8.369
   46    HD1  PHE   7           HD1      PHE   7   0.782  -1.632   6.196
   47    HD2  PHE   7           HD2      PHE   7  -1.757   1.711   6.833
   48    HE1  PHE   7           HE1      PHE   7  -0.795  -2.520   4.531
   49    HE2  PHE   7           HE2      PHE   7  -3.331   0.836   5.170
   50    HZ   PHE   7           HZ       PHE   7  -2.855  -1.281   4.012
   51    HA   HYP   8           HA       HYP   8   5.147   0.138   5.046
   52   1HB   HYP   8          1HB       HYP   8   6.681   0.534   6.678
   53   2HB   HYP   8          2HB       HYP   8   6.781  -1.210   6.704
   54   1HD   HYP   8          1HD1      HYP   8   4.439   1.466   8.283
   55   2HD   HYP   8          2HD1      HYP   8   3.490   0.048   8.778
   56    HOD  HYP   8           HD2      HYP   8   5.939   0.225  10.011
   57    HG   HYP   8           HG       HYP   8   5.274  -1.403   8.506
   58    H    LYS   9           H        LYS   9   2.874  -1.834   6.529
   59    HA   LYS   9           HA       LYS   9   3.844  -4.434   5.839
   60   1HB   LYS   9          2HB       LYS   9   0.905  -3.568   5.855
   61   2HB   LYS   9          1HB       LYS   9   1.526  -5.188   5.988
   62   1HG   LYS   9          2HG       LYS   9   2.645  -4.674   8.118
   63   2HG   LYS   9          1HG       LYS   9   2.089  -3.010   8.032
   64   1HD   LYS   9          2HD       LYS   9  -0.275  -3.791   8.065
   65   2HD   LYS   9          1HD       LYS   9   0.274  -5.458   8.149
   66   1HE   LYS   9          2HE       LYS   9   1.420  -4.972  10.308
   67   2HE   LYS   9          1HE       LYS   9   0.865  -3.304  10.225
   68   1HZ   LYS   9          1HZ       LYS   9  -0.899  -5.681  10.283
   69   2HZ   LYS   9          2HZ       LYS   9  -1.397  -4.059  10.284
   70   3HZ   LYS   9          3HZ       LYS   9  -0.548  -4.686  11.613
   71    H    SER  10           H        SER  10   2.103  -1.912   3.940
   72    HA   SER  10           HA       SER  10   1.863  -3.744   1.677
   73   1HB   SER  10          2HB       SER  10   1.285  -0.797   2.115
   74   2HB   SER  10          1HB       SER  10   0.955  -1.613   0.569
   75    HG   SER  10           HG       SER  10  -0.738  -2.358   1.545
   76    H    CYS  11           H        CYS  11   4.302  -1.612   2.918
   77    HA   CYS  11           HA       CYS  11   5.628  -0.945   0.466
   78   1HB   CYS  11          2HB       CYS  11   6.809  -1.291   3.216
   79   2HB   CYS  11          1HB       CYS  11   7.685  -0.673   1.857
   80    H    ARG  12           H        ARG  12   5.201  -3.959   1.789
   81    HA   ARG  12           HA       ARG  12   7.789  -5.149   1.097
   82   1HB   ARG  12          2HB       ARG  12   5.900  -5.889   2.838
   83   2HB   ARG  12          1HB       ARG  12   5.172  -6.658   1.458
   84   1HG   ARG  12          2HG       ARG  12   7.786  -7.317   2.819
   85   2HG   ARG  12          1HG       ARG  12   6.382  -8.325   2.653
   86   1HD   ARG  12          2HD       ARG  12   8.006  -9.271   1.181
   87   2HD   ARG  12          1HD       ARG  12   6.868  -8.436   0.138
   88    HE   ARG  12           HE       ARG  12   8.620  -7.019  -0.515
   89   1HH1  ARG  12          1HH1      ARG  12   9.386  -8.456   2.548
   90   2HH1  ARG  12          2HH1      ARG  12  10.971  -7.760   2.585
   91   1HH2  ARG  12          1HH2      ARG  12  10.595  -6.144  -0.482
   92   2HH2  ARG  12          2HH2      ARG  12  11.668  -6.435   0.847
   93    H    SER  13           H        SER  13   4.762  -4.341  -0.378
   94    HA   SER  13           HA       SER  13   4.879  -6.112  -2.654
   95   1HB   SER  13          2HB       SER  13   2.729  -5.047  -1.937
   96   2HB   SER  13          1HB       SER  13   3.389  -3.452  -2.335
   97    HG   SER  13           HG       SER  13   3.390  -5.599  -4.168
   98    H    ARG  14           H        ARG  14   5.658  -5.754  -4.664
   99    HA   ARG  14           HA       ARG  14   7.924  -4.040  -4.972
  100   1HB   ARG  14          2HB       ARG  14   7.572  -6.173  -6.266
  101   2HB   ARG  14          1HB       ARG  14   6.234  -5.427  -7.111
  102   1HG   ARG  14          2HG       ARG  14   8.241  -5.351  -8.521
  103   2HG   ARG  14          1HG       ARG  14   7.789  -3.721  -8.080
  104   1HD   ARG  14          2HD       ARG  14   9.553  -3.795  -6.228
  105   2HD   ARG  14          1HD       ARG  14   9.989  -5.399  -6.790
  106    HE   ARG  14           HE       ARG  14  11.001  -4.448  -8.694
  107   1HH1  ARG  14          1HH1      ARG  14   9.194  -2.086  -6.902
  108   2HH1  ARG  14          2HH1      ARG  14   9.867  -0.751  -7.773
  109   1HH2  ARG  14          1HH2      ARG  14  11.850  -2.771  -9.811
  110   2HH2  ARG  14          2HH2      ARG  14  11.387  -1.142  -9.446
  111    H    GLN  15           H        GLN  15   4.554  -3.690  -5.597
  112    HA   GLN  15           HA       GLN  15   4.633  -1.405  -7.342
  113   1HB   GLN  15          2HB       GLN  15   2.639  -2.874  -7.074
  114   2HB   GLN  15          1HB       GLN  15   2.475  -2.363  -5.404
  115   1HG   GLN  15          2HG       GLN  15   2.088  -0.007  -6.169
  116   2HG   GLN  15          1HG       GLN  15   2.260  -0.529  -7.842
  117   1HE2  GLN  15          1HE2      GLN  15   0.337  -1.235  -4.889
  118   2HE2  GLN  15          2HE2      GLN  15  -1.086  -1.633  -5.724
  119    H    CYS  16           H        CYS  16   4.544  -1.884  -3.882
  120    HA   CYS  16           HA       CYS  16   4.392   0.958  -3.253
  121   1HB   CYS  16          2HB       CYS  16   4.932  -1.383  -1.489
  122   2HB   CYS  16          1HB       CYS  16   4.727   0.240  -0.959
  123    H    LYS  17           H        LYS  17   6.903  -1.324  -3.742
  124    HA   LYS  17           HA       LYS  17   8.996  -0.537  -2.164
  125   1HB   LYS  17          2HB       LYS  17   9.102  -2.391  -3.772
  126   2HB   LYS  17          1HB       LYS  17   9.103  -1.279  -5.119
  127   1HG   LYS  17          2HG       LYS  17  11.376  -2.075  -4.703
  128   2HG   LYS  17          1HG       LYS  17  11.289  -0.356  -4.395
  129   1HD   LYS  17          2HD       LYS  17  11.092  -0.819  -1.933
  130   2HD   LYS  17          1HD       LYS  17  11.154  -2.542  -2.258
  131   1HE   LYS  17          2HE       LYS  17  13.377  -1.678  -1.576
  132   2HE   LYS  17          1HE       LYS  17  13.444  -2.242  -3.238
  133   1HZ   LYS  17          1HZ       LYS  17  12.776   0.562  -2.752
  134   2HZ   LYS  17          2HZ       LYS  17  13.609  -0.152  -4.048
  135   3HZ   LYS  17          3HZ       LYS  17  14.389   0.068  -2.555
  136    HA   HYP  18           HA       HYP  18  10.431   2.966  -4.966
  137   1HB   HYP  18          1HB       HYP  18  10.084   2.485  -7.123
  138   2HB   HYP  18          2HB       HYP  18   8.941   3.799  -7.077
  139   1HD   HYP  18          1HD1      HYP  18   7.707   0.139  -5.639
  140   2HD   HYP  18          2HD1      HYP  18   6.776   1.564  -5.178
  141    HOD  HYP  18           HD2      HYP  18   8.260   0.012  -7.467
  142    HG   HYP  18           HG       HYP  18   7.169   2.400  -7.214
  143    H    HIS  19           H        HIS  19   7.654   3.063  -3.249
  144    HA   HIS  19           HA       HIS  19   6.815   5.786  -3.636
  145   1HB   HIS  19          2HB       HIS  19   6.411   3.864  -1.300
  146   2HB   HIS  19          1HB       HIS  19   5.647   5.442  -1.390
  147    HD1  HIS  19           HD1      HIS  19   3.343   4.269  -1.561
  148    HD2  HIS  19           HD2      HIS  19   5.756   3.358  -4.715
  149    HE1  HIS  19           HE1      HIS  19   1.895   3.236  -3.270
  150    H    ARG  20           H        ARG  20   7.078   7.542  -2.360
  151    HA   ARG  20           HA       ARG  20   9.765   8.011  -1.414
  152   1HB   ARG  20          2HB       ARG  20   7.255   9.712  -1.053
  153   2HB   ARG  20          1HB       ARG  20   8.882  10.254  -0.727
  154   1HG   ARG  20          2HG       ARG  20   8.169  11.151  -2.870
  155   2HG   ARG  20          1HG       ARG  20   9.454   9.998  -3.141
  156   1HD   ARG  20          2HD       ARG  20   7.850   8.304  -3.916
  157   2HD   ARG  20          1HD       ARG  20   6.492   9.353  -3.491
  158    HE   ARG  20           HE       ARG  20   8.284  10.697  -5.291
  159   1HH1  ARG  20          1HH1      ARG  20   5.932   8.158  -5.128
  160   2HH1  ARG  20          2HH1      ARG  20   5.465   8.323  -6.785
  161   1HH2  ARG  20          1HH2      ARG  20   7.714  10.925  -7.399
  162   2HH2  ARG  20          2HH2      ARG  20   6.493   9.913  -8.096
  163    H    CYS  21           H        CYS  21   6.909   6.850  -0.008
  164    HA   CYS  21           HA       CYS  21   7.634   7.488   2.782
  165   1HB   CYS  21          2HB       CYS  21   5.434   5.722   1.714
  166   2HB   CYS  21          1HB       CYS  21   5.577   6.341   3.334
  167    H    CY3  22           H        CY3  22   8.008   4.992   0.467
  168    HA   CY3  22           HA       CY3  22   8.967   3.037   2.522
  169   1HB   CY3  22          1HB       CY3  22   8.611   1.336   0.796
  170   2HB   CY3  22          2HB       CY3  22   8.171   2.551  -0.363
  171   1HN1  CY3  22          1H        CY3  22  10.020   5.395   0.474
  172   2HN1  CY3  22          2H        CY3  22  11.528   4.785   0.031
  Start of MODEL   12
    1    HN   PCA   1           HN       GLP   1  -5.838   7.559   1.076
    2    HA   PCA   1           HA       GLP   1  -3.412   8.389   1.055
    3   1HB   PCA   1          1HB       GLP   1  -2.830   8.882   3.189
    4   2HB   PCA   1          2HB       GLP   1  -2.247   7.243   3.285
    5   1HG   PCA   1          1HG       GLP   1  -4.255   8.214   4.909
    6   2HG   PCA   1          2HG       GLP   1  -4.110   6.497   4.471
    7    H    ARG   2           H        ARG   2  -1.397   7.112   0.825
    8    HA   ARG   2           HA       ARG   2  -1.932   4.665  -0.610
    9   1HB   ARG   2          2HB       ARG   2   0.728   5.826   0.309
   10   2HB   ARG   2          1HB       ARG   2   0.546   4.512  -0.834
   11   1HG   ARG   2          2HG       ARG   2  -0.696   6.043  -2.377
   12   2HG   ARG   2          1HG       ARG   2  -0.466   7.362  -1.236
   13   1HD   ARG   2          2HD       ARG   2   2.004   7.099  -1.420
   14   2HD   ARG   2          1HD       ARG   2   1.766   5.752  -2.521
   15    HE   ARG   2           HE       ARG   2   0.726   8.474  -3.187
   16   1HH1  ARG   2          1HH1      ARG   2   2.676   5.688  -3.997
   17   2HH1  ARG   2          2HH1      ARG   2   2.987   6.269  -5.593
   18   1HH2  ARG   2          1HH2      ARG   2   1.138   9.185  -5.195
   19   2HH2  ARG   2          2HH2      ARG   2   2.119   8.257  -6.280
   20    H    LEU   3           H        LEU   3  -2.307   2.807   0.300
   21    HA   LEU   3           HA       LEU   3  -2.226   1.997   2.915
   22   1HB   LEU   3          2HB       LEU   3  -2.157  -0.342   2.042
   23   2HB   LEU   3          1HB       LEU   3  -3.260   0.660   1.139
   24    HG   LEU   3           HG       LEU   3  -0.469  -0.196   0.214
   25   1HD1  LEU   3          1HD1      LEU   3  -1.736  -1.602  -1.402
   26   2HD1  LEU   3          2HD1      LEU   3  -3.248  -1.060  -0.690
   27   3HD1  LEU   3          3HD1      LEU   3  -2.136  -2.041   0.247
   28   1HD2  LEU   3          1HD2      LEU   3  -1.053   1.982  -0.859
   29   2HD2  LEU   3          2HD2      LEU   3  -2.588   1.300  -1.375
   30   3HD2  LEU   3          3HD2      LEU   3  -1.074   0.675  -2.004
   31    H    CYS   4           H        CYS   4   0.333   1.662   0.625
   32    HA   CYS   4           HA       CYS   4   2.372   0.323   1.909
   33   1HB   CYS   4          2HB       CYS   4   2.779   2.756   0.152
   34   2HB   CYS   4          1HB       CYS   4   3.865   1.448   0.393
   35    H    CYS   5           H        CYS   5   2.258   3.829   1.675
   36    HA   CYS   5           HA       CYS   5   4.254   4.310   3.674
   37   1HB   CYS   5          2HB       CYS   5   3.563   5.878   1.810
   38   2HB   CYS   5          1HB       CYS   5   2.125   6.251   2.721
   39    H    GLY   6           H        GLY   6   0.758   4.532   3.747
   40   1HA   GLY   6          2HA       GLY   6   0.303   5.561   6.316
   41   2HA   GLY   6          1HA       GLY   6  -0.797   4.462   5.481
   42    H    PHE   7           H        PHE   7   0.967   2.296   5.282
   43    HA   PHE   7           HA       PHE   7   1.885   1.569   7.933
   44   1HB   PHE   7          2HB       PHE   7   0.239  -0.341   8.204
   45   2HB   PHE   7          1HB       PHE   7  -0.474   1.249   8.338
   46    HD1  PHE   7           HD1      PHE   7  -0.070  -1.651   6.122
   47    HD2  PHE   7           HD2      PHE   7  -2.126   2.009   6.735
   48    HE1  PHE   7           HE1      PHE   7  -1.662  -2.257   4.338
   49    HE2  PHE   7           HE2      PHE   7  -3.716   1.420   4.962
   50    HZ   PHE   7           HZ       PHE   7  -3.490  -0.713   3.763
   51    HA   HYP   8           HA       HYP   8   4.695  -0.453   5.502
   52   1HB   HYP   8          1HB       HYP   8   6.078  -0.278   7.288
   53   2HB   HYP   8          2HB       HYP   8   5.988  -2.023   7.271
   54   1HD   HYP   8          1HD1      HYP   8   3.790   0.857   8.667
   55   2HD   HYP   8          2HD1      HYP   8   2.648  -0.454   9.024
   56    HOD  HYP   8           HD2      HYP   8   4.954  -0.579  10.514
   57    HG   HYP   8           HG       HYP   8   4.284  -2.086   8.892
   58    H    LYS   9           H        LYS   9   2.063  -2.157   6.535
   59    HA   LYS   9           HA       LYS   9   2.741  -4.869   5.962
   60   1HB   LYS   9          2HB       LYS   9   0.600  -3.956   7.106
   61   2HB   LYS   9          1HB       LYS   9   0.051  -3.507   5.509
   62   1HG   LYS   9          2HG       LYS   9   0.619  -6.356   6.312
   63   2HG   LYS   9          1HG       LYS   9  -0.961  -5.608   6.333
   64   1HD   LYS   9          2HD       LYS   9  -0.749  -5.216   3.829
   65   2HD   LYS   9          1HD       LYS   9   0.759  -6.116   3.864
   66   1HE   LYS   9          2HE       LYS   9  -1.055  -7.609   3.212
   67   2HE   LYS   9          1HE       LYS   9  -0.356  -8.109   4.745
   68   1HZ   LYS   9          1HZ       LYS   9  -2.895  -7.971   4.485
   69   2HZ   LYS   9          2HZ       LYS   9  -2.669  -6.304   4.724
   70   3HZ   LYS   9          3HZ       LYS   9  -2.170  -7.409   5.914
   71    H    SER  10           H        SER  10   1.483  -2.157   3.886
   72    HA   SER  10           HA       SER  10   1.725  -3.919   1.544
   73   1HB   SER  10          2HB       SER  10   0.902  -1.011   1.871
   74   2HB   SER  10          1HB       SER  10   0.829  -1.920   0.348
   75    HG   SER  10           HG       SER  10  -0.592  -3.296   1.249
   76    H    CYS  11           H        CYS  11   3.576  -1.454   3.104
   77    HA   CYS  11           HA       CYS  11   5.245  -0.412   1.166
   78   1HB   CYS  11          2HB       CYS  11   5.152   0.228   3.488
   79   2HB   CYS  11          1HB       CYS  11   5.883  -1.275   3.953
   80    H    ARG  12           H        ARG  12   5.392  -3.668   2.334
   81    HA   ARG  12           HA       ARG  12   8.098  -4.197   1.385
   82   1HB   ARG  12          2HB       ARG  12   7.118  -5.336   3.354
   83   2HB   ARG  12          1HB       ARG  12   5.870  -6.030   2.350
   84   1HG   ARG  12          2HG       ARG  12   7.649  -7.674   2.863
   85   2HG   ARG  12          1HG       ARG  12   7.532  -7.407   1.143
   86   1HD   ARG  12          2HD       ARG  12   9.905  -7.438   1.905
   87   2HD   ARG  12          1HD       ARG  12   9.507  -5.848   1.271
   88    HE   ARG  12           HE       ARG  12   8.987  -5.913   4.090
   89   1HH1  ARG  12          1HH1      ARG  12  11.573  -5.917   1.785
   90   2HH1  ARG  12          2HH1      ARG  12  12.690  -5.153   2.865
   91   1HH2  ARG  12          1HH2      ARG  12  10.386  -4.942   5.476
   92   2HH2  ARG  12          2HH2      ARG  12  12.010  -4.593   4.985
   93    H    SER  13           H        SER  13   5.209  -3.878  -0.184
   94    HA   SER  13           HA       SER  13   5.517  -5.947  -2.219
   95   1HB   SER  13          2HB       SER  13   3.233  -5.147  -1.588
   96   2HB   SER  13          1HB       SER  13   3.641  -3.521  -2.153
   97    HG   SER  13           HG       SER  13   3.980  -4.332  -4.195
   98    H    ARG  14           H        ARG  14   6.082  -5.668  -4.311
   99    HA   ARG  14           HA       ARG  14   8.201  -3.898  -4.953
  100   1HB   ARG  14          2HB       ARG  14   7.777  -6.060  -6.106
  101   2HB   ARG  14          1HB       ARG  14   6.299  -5.414  -6.794
  102   1HG   ARG  14          2HG       ARG  14   7.631  -3.683  -8.014
  103   2HG   ARG  14          1HG       ARG  14   9.104  -4.339  -7.321
  104   1HD   ARG  14          2HD       ARG  14   8.684  -6.509  -8.443
  105   2HD   ARG  14          1HD       ARG  14   7.174  -5.901  -9.107
  106    HE   ARG  14           HE       ARG  14   9.873  -5.258 -10.033
  107   1HH1  ARG  14          1HH1      ARG  14   6.549  -4.262  -9.922
  108   2HH1  ARG  14          2HH1      ARG  14   6.685  -3.277 -11.338
  109   1HH2  ARG  14          1HH2      ARG  14  10.059  -4.011 -11.823
  110   2HH2  ARG  14          2HH2      ARG  14   8.697  -3.130 -12.427
  111    H    GLN  15           H        GLN  15   4.767  -3.718  -5.456
  112    HA   GLN  15           HA       GLN  15   4.663  -1.431  -7.163
  113   1HB   GLN  15          2HB       GLN  15   2.763  -2.995  -6.777
  114   2HB   GLN  15          1HB       GLN  15   2.639  -2.452  -5.116
  115   1HG   GLN  15          2HG       GLN  15   2.123  -0.127  -5.924
  116   2HG   GLN  15          1HG       GLN  15   2.218  -0.698  -7.584
  117   1HE2  GLN  15          1HE2      GLN  15   0.848  -3.245  -7.181
  118   2HE2  GLN  15          2HE2      GLN  15  -0.773  -2.889  -6.826
  119    H    CYS  16           H        CYS  16   4.924  -1.837  -3.720
  120    HA   CYS  16           HA       CYS  16   4.520   0.979  -3.103
  121   1HB   CYS  16          2HB       CYS  16   5.438  -1.278  -1.359
  122   2HB   CYS  16          1HB       CYS  16   5.109   0.334  -0.837
  123    H    LYS  17           H        LYS  17   7.293  -1.015  -3.747
  124    HA   LYS  17           HA       LYS  17   9.278   0.372  -2.337
  125   1HB   LYS  17          2HB       LYS  17   9.453  -0.991  -5.050
  126   2HB   LYS  17          1HB       LYS  17  10.857  -0.440  -4.154
  127   1HG   LYS  17          2HG       LYS  17  10.141  -1.853  -2.211
  128   2HG   LYS  17          1HG       LYS  17   8.771  -2.417  -3.143
  129   1HD   LYS  17          2HD       LYS  17  10.324  -3.393  -4.837
  130   2HD   LYS  17          1HD       LYS  17  11.688  -2.818  -3.899
  131   1HE   LYS  17          2HE       LYS  17  11.244  -5.207  -3.395
  132   2HE   LYS  17          1HE       LYS  17  10.972  -4.221  -1.966
  133   1HZ   LYS  17          1HZ       LYS  17   8.590  -4.217  -2.525
  134   2HZ   LYS  17          2HZ       LYS  17   9.201  -5.767  -2.206
  135   3HZ   LYS  17          3HZ       LYS  17   8.909  -5.284  -3.807
  136    HA   HYP  18           HA       HYP  18   9.832   3.495  -6.018
  137   1HB   HYP  18          1HB       HYP  18   8.872   2.852  -7.957
  138   2HB   HYP  18          2HB       HYP  18   7.640   4.014  -7.527
  139   1HD   HYP  18          1HD1      HYP  18   8.429   0.342  -6.554
  140   2HD   HYP  18          2HD1      HYP  18   7.056   0.565  -5.460
  141    HOD  HYP  18           HD2      HYP  18   6.280   0.592  -8.010
  142    HG   HYP  18           HG       HYP  18   6.247   2.398  -6.573
  143    H    HIS  19           H        HIS  19   7.431   3.233  -3.656
  144    HA   HIS  19           HA       HIS  19   6.418   5.942  -3.787
  145   1HB   HIS  19          2HB       HIS  19   6.425   3.953  -1.463
  146   2HB   HIS  19          1HB       HIS  19   5.562   5.480  -1.456
  147    HD1  HIS  19           HD1      HIS  19   3.242   4.464  -1.505
  148    HD2  HIS  19           HD2      HIS  19   5.471   3.098  -4.634
  149    HE1  HIS  19           HE1      HIS  19   1.686   3.274  -3.003
  150    H    ARG  20           H        ARG  20   6.919   7.676  -2.394
  151    HA   ARG  20           HA       ARG  20   9.733   8.036  -1.912
  152   1HB   ARG  20          2HB       ARG  20   7.388   9.699  -0.900
  153   2HB   ARG  20          1HB       ARG  20   9.061  10.189  -0.825
  154   1HG   ARG  20          2HG       ARG  20   8.046  11.323  -2.702
  155   2HG   ARG  20          1HG       ARG  20   9.178  10.152  -3.327
  156   1HD   ARG  20          2HD       ARG  20   7.034  10.204  -4.607
  157   2HD   ARG  20          1HD       ARG  20   7.316   8.618  -3.928
  158    HE   ARG  20           HE       ARG  20   5.690  10.587  -2.376
  159   1HH1  ARG  20          1HH1      ARG  20   5.818   7.670  -4.256
  160   2HH1  ARG  20          2HH1      ARG  20   4.249   7.155  -3.742
  161   1HH2  ARG  20          1HH2      ARG  20   3.709   9.954  -1.745
  162   2HH2  ARG  20          2HH2      ARG  20   3.036   8.466  -2.319
  163    H    CYS  21           H        CYS  21   7.234   6.692  -0.045
  164    HA   CYS  21           HA       CYS  21   8.602   7.090   2.548
  165   1HB   CYS  21          2HB       CYS  21   6.126   5.470   1.953
  166   2HB   CYS  21          1HB       CYS  21   6.667   6.024   3.510
  167    H    CY3  22           H        CY3  22   8.435   4.761   0.047
  168    HA   CY3  22           HA       CY3  22   9.991   2.837   1.697
  169   1HB   CY3  22          1HB       CY3  22   8.530   0.996   0.705
  170   2HB   CY3  22          2HB       CY3  22   7.499   2.248   0.054
  171   1HN1  CY3  22          1H        CY3  22  10.572   4.779  -0.547
  172   2HN1  CY3  22          2H        CY3  22  11.343   3.844  -1.727
  Start of MODEL   13
    1    HN   PCA   1           HN       GLP   1  -7.007   4.746   1.562
    2    HA   PCA   1           HA       GLP   1  -5.083   5.212  -0.001
    3   1HB   PCA   1          1HB       GLP   1  -5.735   7.212  -0.953
    4   2HB   PCA   1          2HB       GLP   1  -4.510   7.875   0.094
    5   1HG   PCA   1          1HG       GLP   1  -7.111   8.699   0.225
    6   2HG   PCA   1          2HG       GLP   1  -6.087   8.638   1.675
    7    H    ARG   2           H        ARG   2  -5.119   4.272   2.542
    8    HA   ARG   2           HA       ARG   2  -2.709   5.483   3.842
    9   1HB   ARG   2          2HB       ARG   2  -4.991   3.867   5.082
   10   2HB   ARG   2          1HB       ARG   2  -3.636   4.543   5.971
   11   1HG   ARG   2          2HG       ARG   2  -4.318   6.835   5.312
   12   2HG   ARG   2          1HG       ARG   2  -5.644   6.190   4.364
   13   1HD   ARG   2          2HD       ARG   2  -6.626   5.192   6.455
   14   2HD   ARG   2          1HD       ARG   2  -5.312   5.906   7.381
   15    HE   ARG   2           HE       ARG   2  -6.382   7.977   7.224
   16   1HH1  ARG   2          1HH1      ARG   2  -7.614   5.815   4.806
   17   2HH1  ARG   2          2HH1      ARG   2  -8.855   6.910   4.300
   18   1HH2  ARG   2          1HH2      ARG   2  -7.948   9.374   6.597
   19   2HH2  ARG   2          2HH2      ARG   2  -9.049   8.952   5.328
   20    H    LEU   3           H        LEU   3  -2.535   3.783   1.709
   21    HA   LEU   3           HA       LEU   3  -1.938   1.078   2.655
   22   1HB   LEU   3          2HB       LEU   3  -1.462   2.406  -0.057
   23   2HB   LEU   3          1HB       LEU   3  -1.146   0.719   0.269
   24    HG   LEU   3           HG       LEU   3  -3.554   0.342   0.736
   25   1HD1  LEU   3          1HD1      LEU   3  -4.289   2.630   1.391
   26   2HD1  LEU   3          2HD1      LEU   3  -5.225   2.032   0.048
   27   3HD1  LEU   3          3HD1      LEU   3  -3.946   3.201  -0.235
   28   1HD2  LEU   3          1HD2      LEU   3  -2.608  -0.077  -1.505
   29   2HD2  LEU   3          2HD2      LEU   3  -2.905   1.588  -1.970
   30   3HD2  LEU   3          3HD2      LEU   3  -4.255   0.510  -1.653
   31    H    CYS   4           H        CYS   4   0.391   1.742   0.482
   32    HA   CYS   4           HA       CYS   4   2.692   1.278   1.791
   33   1HB   CYS   4          2HB       CYS   4   2.697   3.568  -0.188
   34   2HB   CYS   4          1HB       CYS   4   3.833   2.324   0.060
   35    H    CYS   5           H        CYS   5   1.213   4.426   1.480
   36    HA   CYS   5           HA       CYS   5   3.130   5.739   3.297
   37   1HB   CYS   5          2HB       CYS   5   0.657   6.868   1.960
   38   2HB   CYS   5          1HB       CYS   5   1.980   7.770   2.628
   39    H    GLY   6           H        GLY   6   1.834   3.751   4.584
   40   1HA   GLY   6          2HA       GLY   6   0.447   5.197   6.728
   41   2HA   GLY   6          1HA       GLY   6  -0.531   3.984   5.899
   42    H    PHE   7           H        PHE   7   1.458   2.093   5.395
   43    HA   PHE   7           HA       PHE   7   2.825   1.416   7.861
   44   1HB   PHE   7          2HB       PHE   7   1.468  -0.710   8.256
   45   2HB   PHE   7          1HB       PHE   7   0.628   0.779   8.591
   46    HD1  PHE   7           HD1      PHE   7  -1.217  -1.053   8.545
   47    HD2  PHE   7           HD2      PHE   7   0.681   0.378   4.998
   48    HE1  PHE   7           HE1      PHE   7  -3.120  -1.800   7.195
   49    HE2  PHE   7           HE2      PHE   7  -1.196  -0.377   3.701
   50    HZ   PHE   7           HZ       PHE   7  -3.096  -1.451   4.741
   51    HA   HYP   8           HA       HYP   8   5.553  -0.745   5.346
   52   1HB   HYP   8          1HB       HYP   8   6.919  -1.058   7.118
   53   2HB   HYP   8          2HB       HYP   8   6.475  -2.738   6.948
   54   1HD   HYP   8          1HD1      HYP   8   4.830   0.394   8.559
   55   2HD   HYP   8          2HD1      HYP   8   3.487  -0.724   8.857
   56    HOD  HYP   8           HD2      HYP   8   6.686  -0.635   9.345
   57    HG   HYP   8           HG       HYP   8   4.790  -2.606   8.574
   58    H    LYS   9           H        LYS   9   2.725  -2.313   6.353
   59    HA   LYS   9           HA       LYS   9   3.087  -4.917   5.252
   60   1HB   LYS   9          2HB       LYS   9   1.138  -4.257   6.706
   61   2HB   LYS   9          1HB       LYS   9   0.530  -3.265   5.392
   62   1HG   LYS   9          2HG       LYS   9   0.362  -5.320   3.938
   63   2HG   LYS   9          1HG       LYS   9   1.005  -6.292   5.242
   64   1HD   LYS   9          2HD       LYS   9  -1.431  -6.535   5.140
   65   2HD   LYS   9          1HD       LYS   9  -0.987  -5.731   6.633
   66   1HE   LYS   9          2HE       LYS   9  -1.526  -3.538   5.620
   67   2HE   LYS   9          1HE       LYS   9  -1.957  -4.319   4.106
   68   1HZ   LYS   9          1HZ       LYS   9  -3.404  -5.633   6.011
   69   2HZ   LYS   9          2HZ       LYS   9  -3.980  -4.452   4.935
   70   3HZ   LYS   9          3HZ       LYS   9  -3.466  -4.005   6.492
   71    H    SER  10           H        SER  10   1.909  -1.846   3.800
   72    HA   SER  10           HA       SER  10   1.563  -3.094   1.195
   73   1HB   SER  10          2HB       SER  10   1.547  -0.237   2.228
   74   2HB   SER  10          1HB       SER  10   1.130  -0.644   0.546
   75    HG   SER  10           HG       SER  10  -0.703  -0.698   1.819
   76    H    CYS  11           H        CYS  11   4.077  -1.260   2.888
   77    HA   CYS  11           HA       CYS  11   5.778  -0.809   0.620
   78   1HB   CYS  11          2HB       CYS  11   6.521  -1.123   3.521
   79   2HB   CYS  11          1HB       CYS  11   7.623  -0.614   2.280
   80    H    ARG  12           H        ARG  12   4.936  -3.666   2.128
   81    HA   ARG  12           HA       ARG  12   7.442  -5.111   1.752
   82   1HB   ARG  12          2HB       ARG  12   5.683  -5.644   3.521
   83   2HB   ARG  12          1HB       ARG  12   4.606  -6.132   2.237
   84   1HG   ARG  12          2HG       ARG  12   5.630  -8.110   3.243
   85   2HG   ARG  12          1HG       ARG  12   6.148  -7.968   1.581
   86   1HD   ARG  12          2HD       ARG  12   8.052  -8.535   3.077
   87   2HD   ARG  12          1HD       ARG  12   8.320  -6.949   2.366
   88    HE   ARG  12           HE       ARG  12   6.926  -6.550   4.798
   89   1HH1  ARG  12          1HH1      ARG  12   9.968  -7.778   3.687
   90   2HH1  ARG  12          2HH1      ARG  12  10.805  -7.336   5.137
   91   1HH2  ARG  12          1HH2      ARG  12   7.961  -5.980   6.640
   92   2HH2  ARG  12          2HH2      ARG  12   9.652  -6.302   6.836
   93    H    SER  13           H        SER  13   5.005  -3.994  -0.281
   94    HA   SER  13           HA       SER  13   5.274  -6.134  -2.286
   95   1HB   SER  13          2HB       SER  13   3.415  -3.724  -2.082
   96   2HB   SER  13          1HB       SER  13   3.353  -4.976  -3.320
   97    HG   SER  13           HG       SER  13   3.169  -5.351  -0.521
   98    H    ARG  14           H        ARG  14   6.011  -5.730  -4.313
   99    HA   ARG  14           HA       ARG  14   8.112  -3.819  -4.651
  100   1HB   ARG  14          2HB       ARG  14   7.967  -5.989  -5.879
  101   2HB   ARG  14          1HB       ARG  14   6.547  -5.411  -6.729
  102   1HG   ARG  14          2HG       ARG  14   7.912  -3.589  -7.769
  103   2HG   ARG  14          1HG       ARG  14   9.324  -4.145  -6.890
  104   1HD   ARG  14          2HD       ARG  14   9.330  -5.031  -9.221
  105   2HD   ARG  14          1HD       ARG  14   9.181  -6.345  -8.065
  106    HE   ARG  14           HE       ARG  14   7.028  -6.776  -8.876
  107   1HH1  ARG  14          1HH1      ARG  14   8.077  -3.628  -9.884
  108   2HH1  ARG  14          2HH1      ARG  14   6.719  -3.389 -10.930
  109   1HH2  ARG  14          1HH2      ARG  14   5.304  -6.492 -10.190
  110   2HH2  ARG  14          2HH2      ARG  14   5.124  -5.033 -11.106
  111    H    GLN  15           H        GLN  15   4.723  -3.745  -5.202
  112    HA   GLN  15           HA       GLN  15   4.474  -1.608  -7.058
  113   1HB   GLN  15          2HB       GLN  15   2.613  -3.128  -6.397
  114   2HB   GLN  15          1HB       GLN  15   2.627  -2.454  -4.780
  115   1HG   GLN  15          2HG       GLN  15   2.006  -0.207  -5.716
  116   2HG   GLN  15          1HG       GLN  15   1.991  -0.899  -7.335
  117   1HE2  GLN  15          1HE2      GLN  15   0.526  -1.407  -4.092
  118   2HE2  GLN  15          2HE2      GLN  15  -0.974  -1.939  -4.681
  119    H    CYS  16           H        CYS  16   4.591  -1.662  -3.537
  120    HA   CYS  16           HA       CYS  16   4.492   1.235  -3.285
  121   1HB   CYS  16          2HB       CYS  16   5.050  -0.860  -1.248
  122   2HB   CYS  16          1HB       CYS  16   4.874   0.817  -0.915
  123    H    LYS  17           H        LYS  17   6.999  -1.100  -3.548
  124    HA   LYS  17           HA       LYS  17   9.113  -0.084  -2.115
  125   1HB   LYS  17          2HB       LYS  17   9.173  -2.155  -3.449
  126   2HB   LYS  17          1HB       LYS  17   9.177  -1.255  -4.933
  127   1HG   LYS  17          2HG       LYS  17  11.451  -1.993  -4.422
  128   2HG   LYS  17          1HG       LYS  17  11.375  -0.251  -4.379
  129   1HD   LYS  17          2HD       LYS  17  12.693  -1.120  -2.478
  130   2HD   LYS  17          1HD       LYS  17  11.273  -0.290  -1.889
  131   1HE   LYS  17          2HE       LYS  17  11.638  -2.438  -0.683
  132   2HE   LYS  17          1HE       LYS  17  10.123  -2.499  -1.561
  133   1HZ   LYS  17          1HZ       LYS  17  11.574  -4.487  -1.777
  134   2HZ   LYS  17          2HZ       LYS  17  12.674  -3.530  -2.650
  135   3HZ   LYS  17          3HZ       LYS  17  11.107  -3.787  -3.252
  136    HA   HYP  18           HA       HYP  18  10.538   2.948  -5.531
  137   1HB   HYP  18          1HB       HYP  18   9.846   2.185  -7.569
  138   2HB   HYP  18          2HB       HYP  18   8.958   3.692  -7.541
  139   1HD   HYP  18          1HD1      HYP  18   8.433   0.092  -6.229
  140   2HD   HYP  18          2HD1      HYP  18   7.065   0.802  -5.353
  141    HOD  HYP  18           HD2      HYP  18   7.557   1.943  -8.888
  142    HG   HYP  18           HG       HYP  18   6.987   2.655  -6.726
  143    H    HIS  19           H        HIS  19   7.754   3.242  -3.689
  144    HA   HIS  19           HA       HIS  19   7.323   6.086  -4.145
  145   1HB   HIS  19          2HB       HIS  19   6.241   4.222  -1.987
  146   2HB   HIS  19          1HB       HIS  19   5.714   5.881  -2.224
  147    HD1  HIS  19           HD1      HIS  19   3.732   6.015  -3.696
  148    HD2  HIS  19           HD2      HIS  19   5.876   2.670  -4.607
  149    HE1  HIS  19           HE1      HIS  19   2.470   4.843  -5.462
  150    H    ARG  20           H        ARG  20   7.506   7.700  -2.618
  151    HA   ARG  20           HA       ARG  20  10.059   7.761  -1.242
  152   1HB   ARG  20          2HB       ARG  20   7.704   9.708  -1.043
  153   2HB   ARG  20          1HB       ARG  20   9.314  10.014  -0.447
  154   1HG   ARG  20          2HG       ARG  20   8.981  11.203  -2.557
  155   2HG   ARG  20          1HG       ARG  20  10.214   9.979  -2.754
  156   1HD   ARG  20          2HD       ARG  20   8.603  10.111  -4.676
  157   2HD   ARG  20          1HD       ARG  20   8.645   8.513  -3.963
  158    HE   ARG  20           HE       ARG  20   6.609  10.327  -2.843
  159   1HH1  ARG  20          1HH1      ARG  20   7.351   7.926  -5.231
  160   2HH1  ARG  20          2HH1      ARG  20   5.694   7.481  -5.457
  161   1HH2  ARG  20          1HH2      ARG  20   4.507   9.776  -3.118
  162   2HH2  ARG  20          2HH2      ARG  20   4.064   8.541  -4.248
  163    H    CYS  21           H        CYS  21   6.813   7.049  -0.520
  164    HA   CYS  21           HA       CYS  21   6.723   7.291   2.334
  165   1HB   CYS  21          2HB       CYS  21   5.178   5.590   0.429
  166   2HB   CYS  21          1HB       CYS  21   4.791   5.825   2.114
  167    H    CY3  22           H        CY3  22   7.997   4.960   0.171
  168    HA   CY3  22           HA       CY3  22   8.794   3.150   2.415
  169   1HB   CY3  22          1HB       CY3  22   8.508   1.270   0.853
  170   2HB   CY3  22          2HB       CY3  22   8.052   2.373  -0.407
  171   1HN1  CY3  22          1H        CY3  22   9.982   5.407   0.452
  172   2HN1  CY3  22          2H        CY3  22  11.479   4.740   0.022
  Start of MODEL   14
    1    HN   PCA   1           HN       GLP   1  -7.731   4.782   1.025
    2    HA   PCA   1           HA       GLP   1  -7.754   4.114   3.499
    3   1HB   PCA   1          1HB       GLP   1  -8.306   1.894   3.517
    4   2HB   PCA   1          2HB       GLP   1  -6.588   1.623   3.634
    5   1HG   PCA   1          1HG       GLP   1  -8.032   0.598   1.574
    6   2HG   PCA   1          2HG       GLP   1  -6.364   1.163   1.325
    7    H    ARG   2           H        ARG   2  -5.721   3.233   4.850
    8    HA   ARG   2           HA       ARG   2  -3.512   5.011   4.143
    9   1HB   ARG   2          2HB       ARG   2  -3.833   3.010   6.438
   10   2HB   ARG   2          1HB       ARG   2  -2.515   4.146   6.299
   11   1HG   ARG   2          2HG       ARG   2  -4.171   4.981   7.895
   12   2HG   ARG   2          1HG       ARG   2  -4.079   6.049   6.518
   13   1HD   ARG   2          2HD       ARG   2  -6.423   5.633   7.287
   14   2HD   ARG   2          1HD       ARG   2  -6.206   5.138   5.621
   15    HE   ARG   2           HE       ARG   2  -5.719   3.006   7.579
   16   1HH1  ARG   2          1HH1      ARG   2  -8.092   4.662   5.664
   17   2HH1  ARG   2          2HH1      ARG   2  -9.194   3.328   5.682
   18   1HH2  ARG   2          1HH2      ARG   2  -7.101   1.314   7.611
   19   2HH2  ARG   2          2HH2      ARG   2  -8.628   1.407   6.798
   20    H    LEU   3           H        LEU   3  -2.762   4.129   2.231
   21    HA   LEU   3           HA       LEU   3  -1.984   1.389   1.850
   22   1HB   LEU   3          2HB       LEU   3  -1.191   3.904   0.335
   23   2HB   LEU   3          1HB       LEU   3  -0.958   2.277  -0.267
   24    HG   LEU   3           HG       LEU   3  -3.676   3.507   0.303
   25   1HD1  LEU   3          1HD1      LEU   3  -3.869   3.449  -2.185
   26   2HD1  LEU   3          2HD1      LEU   3  -2.231   2.826  -2.304
   27   3HD1  LEU   3          3HD1      LEU   3  -2.511   4.448  -1.696
   28   1HD2  LEU   3          1HD2      LEU   3  -2.900   0.822  -0.947
   29   2HD2  LEU   3          2HD2      LEU   3  -4.537   1.438  -0.790
   30   3HD2  LEU   3          3HD2      LEU   3  -3.626   1.005   0.640
   31    H    CYS   4           H        CYS   4   0.425   1.696   0.546
   32    HA   CYS   4           HA       CYS   4   2.379   0.704   2.042
   33   1HB   CYS   4          2HB       CYS   4   2.969   2.920   0.073
   34   2HB   CYS   4          1HB       CYS   4   3.970   1.589   0.498
   35    H    CYS   5           H        CYS   5   2.219   4.181   1.560
   36    HA   CYS   5           HA       CYS   5   4.335   4.864   3.340
   37   1HB   CYS   5          2HB       CYS   5   3.188   6.389   1.633
   38   2HB   CYS   5          1HB       CYS   5   1.901   6.603   2.796
   39    H    GLY   6           H        GLY   6   0.964   4.345   3.837
   40   1HA   GLY   6          2HA       GLY   6   0.804   5.228   6.577
   41   2HA   GLY   6          1HA       GLY   6  -0.403   4.294   5.712
   42    H    PHE   7           H        PHE   7   1.497   2.054   5.106
   43    HA   PHE   7           HA       PHE   7   2.355   1.140   7.725
   44   1HB   PHE   7          2HB       PHE   7   0.769  -0.807   7.860
   45   2HB   PHE   7          1HB       PHE   7   0.004   0.751   8.027
   46    HD1  PHE   7           HD1      PHE   7   0.640   0.340   4.510
   47    HD2  PHE   7           HD2      PHE   7  -1.912  -1.004   7.656
   48    HE1  PHE   7           HE1      PHE   7  -1.028  -0.309   2.884
   49    HE2  PHE   7           HE2      PHE   7  -3.589  -1.651   5.994
   50    HZ   PHE   7           HZ       PHE   7  -3.149  -1.302   3.593
   51    HA   HYP   8           HA       HYP   8   5.138  -1.665   5.785
   52   1HB   HYP   8          1HB       HYP   8   6.108  -2.061   7.763
   53   2HB   HYP   8          2HB       HYP   8   5.281  -3.596   7.682
   54   1HD   HYP   8          1HD1      HYP   8   4.341   0.016   8.636
   55   2HD   HYP   8          2HD1      HYP   8   2.717  -0.651   8.892
   56    HOD  HYP   8           HD2      HYP   8   5.410  -2.822  10.217
   57    HG   HYP   8           HG       HYP   8   3.466  -2.842   8.966
   58    H    LYS   9           H        LYS   9   1.922  -2.394   6.436
   59    HA   LYS   9           HA       LYS   9   1.697  -5.117   5.654
   60   1HB   LYS   9          2HB       LYS   9   0.002  -3.621   6.851
   61   2HB   LYS   9          1HB       LYS   9  -0.283  -2.814   5.336
   62   1HG   LYS   9          2HG       LYS   9  -0.816  -5.765   5.568
   63   2HG   LYS   9          1HG       LYS   9  -1.955  -4.632   6.223
   64   1HD   LYS   9          2HD       LYS   9  -2.750  -5.388   4.089
   65   2HD   LYS   9          1HD       LYS   9  -2.354  -3.699   3.965
   66   1HE   LYS   9          2HE       LYS   9  -0.379  -4.187   2.700
   67   2HE   LYS   9          1HE       LYS   9  -0.578  -5.928   2.912
   68   1HZ   LYS   9          1HZ       LYS   9  -1.392  -4.647   0.809
   69   2HZ   LYS   9          2HZ       LYS   9  -2.751  -4.321   1.773
   70   3HZ   LYS   9          3HZ       LYS   9  -2.307  -5.929   1.447
   71    H    SER  10           H        SER  10   1.423  -2.057   3.790
   72    HA   SER  10           HA       SER  10   1.535  -3.650   1.281
   73   1HB   SER  10          2HB       SER  10   0.958  -0.706   1.807
   74   2HB   SER  10          1HB       SER  10   0.969  -1.440   0.193
   75    HG   SER  10           HG       SER  10  -0.539  -2.971   1.018
   76    H    CYS  11           H        CYS  11   3.238  -0.989   2.834
   77    HA   CYS  11           HA       CYS  11   5.210  -0.216   1.167
   78   1HB   CYS  11          2HB       CYS  11   4.852   0.537   3.432
   79   2HB   CYS  11          1HB       CYS  11   5.513  -0.946   4.027
   80    H    ARG  12           H        ARG  12   5.143  -3.388   2.530
   81    HA   ARG  12           HA       ARG  12   7.919  -3.995   1.824
   82   1HB   ARG  12          2HB       ARG  12   6.864  -4.819   3.922
   83   2HB   ARG  12          1HB       ARG  12   5.655  -5.668   3.000
   84   1HG   ARG  12          2HG       ARG  12   7.337  -7.205   3.903
   85   2HG   ARG  12          1HG       ARG  12   7.355  -7.275   2.167
   86   1HD   ARG  12          2HD       ARG  12   9.319  -5.691   3.893
   87   2HD   ARG  12          1HD       ARG  12   9.664  -7.250   3.150
   88    HE   ARG  12           HE       ARG  12   8.910  -5.683   1.011
   89   1HH1  ARG  12          1HH1      ARG  12  11.237  -5.374   3.560
   90   2HH1  ARG  12          2HH1      ARG  12  12.323  -4.428   2.599
   91   1HH2  ARG  12          1HH2      ARG  12  10.259  -4.494  -0.216
   92   2HH2  ARG  12          2HH2      ARG  12  11.762  -3.922   0.427
   93    H    SER  13           H        SER  13   5.626  -3.440  -0.162
   94    HA   SER  13           HA       SER  13   5.906  -5.905  -1.847
   95   1HB   SER  13          2HB       SER  13   3.839  -5.172  -3.017
   96   2HB   SER  13          1HB       SER  13   3.536  -5.238  -1.276
   97    HG   SER  13           HG       SER  13   3.090  -3.211  -1.450
   98    H    ARG  14           H        ARG  14   6.166  -5.687  -4.049
   99    HA   ARG  14           HA       ARG  14   8.248  -3.998  -4.944
  100   1HB   ARG  14          2HB       ARG  14   7.504  -6.210  -5.930
  101   2HB   ARG  14          1HB       ARG  14   6.102  -5.418  -6.590
  102   1HG   ARG  14          2HG       ARG  14   8.994  -4.880  -7.364
  103   2HG   ARG  14          1HG       ARG  14   7.830  -5.768  -8.314
  104   1HD   ARG  14          2HD       ARG  14   7.820  -2.766  -7.752
  105   2HD   ARG  14          1HD       ARG  14   8.021  -3.570  -9.280
  106    HE   ARG  14           HE       ARG  14   5.484  -3.093  -7.946
  107   1HH1  ARG  14          1HH1      ARG  14   7.184  -5.083 -10.219
  108   2HH1  ARG  14          2HH1      ARG  14   5.740  -5.555 -11.047
  109   1HH2  ARG  14          1HH2      ARG  14   3.658  -3.675  -8.970
  110   2HH2  ARG  14          2HH2      ARG  14   3.711  -4.748 -10.330
  111    H    GLN  15           H        GLN  15   4.770  -3.859  -5.421
  112    HA   GLN  15           HA       GLN  15   4.512  -1.561  -7.003
  113   1HB   GLN  15          2HB       GLN  15   2.671  -3.129  -6.463
  114   2HB   GLN  15          1HB       GLN  15   2.682  -2.594  -4.794
  115   1HG   GLN  15          2HG       GLN  15   2.031  -0.287  -5.535
  116   2HG   GLN  15          1HG       GLN  15   2.032  -0.831  -7.209
  117   1HE2  GLN  15          1HE2      GLN  15   0.552  -1.628  -4.029
  118   2HE2  GLN  15          2HE2      GLN  15  -0.936  -2.131  -4.674
  119    H    CYS  16           H        CYS  16   4.968  -1.863  -3.558
  120    HA   CYS  16           HA       CYS  16   4.614   0.983  -3.045
  121   1HB   CYS  16          2HB       CYS  16   5.640  -1.176  -1.237
  122   2HB   CYS  16          1HB       CYS  16   5.317   0.463  -0.789
  123    H    LYS  17           H        LYS  17   7.354  -1.005  -3.823
  124    HA   LYS  17           HA       LYS  17   9.445   0.349  -2.555
  125   1HB   LYS  17          2HB       LYS  17   9.460  -0.839  -5.355
  126   2HB   LYS  17          1HB       LYS  17  10.888  -0.336  -4.473
  127   1HG   LYS  17          2HG       LYS  17  10.297  -1.931  -2.635
  128   2HG   LYS  17          1HG       LYS  17   8.881  -2.426  -3.531
  129   1HD   LYS  17          2HD       LYS  17  10.650  -4.070  -3.876
  130   2HD   LYS  17          1HD       LYS  17  10.339  -3.241  -5.388
  131   1HE   LYS  17          2HE       LYS  17  12.327  -1.786  -5.015
  132   2HE   LYS  17          1HE       LYS  17  12.626  -2.586  -3.476
  133   1HZ   LYS  17          1HZ       LYS  17  13.975  -3.749  -4.846
  134   2HZ   LYS  17          2HZ       LYS  17  12.962  -3.584  -6.200
  135   3HZ   LYS  17          3HZ       LYS  17  12.572  -4.696  -4.977
  136    HA   HYP  18           HA       HYP  18   9.762   3.558  -6.152
  137   1HB   HYP  18          1HB       HYP  18   8.784   2.869  -8.070
  138   2HB   HYP  18          2HB       HYP  18   7.580   4.065  -7.658
  139   1HD   HYP  18          1HD1      HYP  18   8.250   0.366  -6.611
  140   2HD   HYP  18          2HD1      HYP  18   6.928   0.704  -5.485
  141    HOD  HYP  18           HD2      HYP  18   7.550   0.915  -8.576
  142    HG   HYP  18           HG       HYP  18   6.149   2.493  -6.681
  143    H    HIS  19           H        HIS  19   7.492   3.297  -3.699
  144    HA   HIS  19           HA       HIS  19   6.427   6.013  -3.837
  145   1HB   HIS  19          2HB       HIS  19   6.449   3.995  -1.542
  146   2HB   HIS  19          1HB       HIS  19   5.580   5.519  -1.518
  147    HD1  HIS  19           HD1      HIS  19   3.238   4.649  -1.665
  148    HD2  HIS  19           HD2      HIS  19   5.523   2.989  -4.608
  149    HE1  HIS  19           HE1      HIS  19   1.691   3.414  -3.134
  150    H    ARG  20           H        ARG  20   7.056   7.768  -2.617
  151    HA   ARG  20           HA       ARG  20   9.865   7.982  -2.000
  152   1HB   ARG  20          2HB       ARG  20   7.560   9.851  -1.309
  153   2HB   ARG  20          1HB       ARG  20   9.262  10.268  -1.200
  154   1HG   ARG  20          2HG       ARG  20   9.507   9.829  -3.662
  155   2HG   ARG  20          1HG       ARG  20   7.796   9.454  -3.758
  156   1HD   ARG  20          2HD       ARG  20   8.202  11.797  -4.451
  157   2HD   ARG  20          1HD       ARG  20   7.251  11.768  -2.966
  158    HE   ARG  20           HE       ARG  20   9.990  11.865  -2.234
  159   1HH1  ARG  20          1HH1      ARG  20   7.596  13.802  -3.822
  160   2HH1  ARG  20          2HH1      ARG  20   8.331  15.298  -3.350
  161   1HH2  ARG  20          1HH2      ARG  20  10.935  13.741  -1.623
  162   2HH2  ARG  20          2HH2      ARG  20  10.250  15.265  -2.086
  163    H    CYS  21           H        CYS  21   7.206   6.896  -0.223
  164    HA   CYS  21           HA       CYS  21   8.383   7.423   2.442
  165   1HB   CYS  21          2HB       CYS  21   5.921   5.836   1.712
  166   2HB   CYS  21          1HB       CYS  21   6.358   6.386   3.300
  167    H    CY3  22           H        CY3  22   8.263   4.984   0.060
  168    HA   CY3  22           HA       CY3  22   9.766   3.100   1.779
  169   1HB   CY3  22          1HB       CY3  22   8.240   1.250   0.848
  170   2HB   CY3  22          2HB       CY3  22   7.219   2.512   0.221
  171   1HN1  CY3  22          1H        CY3  22  10.731   4.842  -0.203
  172   2HN1  CY3  22          2H        CY3  22  11.262   3.928  -1.525
  Start of MODEL   15
    1    HN   PCA   1           HN       GLP   1  -5.414   8.654   1.446
    2    HA   PCA   1           HA       GLP   1  -5.373   6.135   0.810
    3   1HB   PCA   1          1HB       GLP   1  -4.965   5.921  -1.406
    4   2HB   PCA   1          2HB       GLP   1  -3.268   6.035  -1.038
    5   1HG   PCA   1          1HG       GLP   1  -4.570   7.873  -2.620
    6   2HG   PCA   1          2HG       GLP   1  -3.138   8.282  -1.651
    7    H    ARG   2           H        ARG   2  -4.474   5.354   2.556
    8    HA   ARG   2           HA       ARG   2  -1.621   5.980   3.206
    9   1HB   ARG   2          2HB       ARG   2  -2.230   5.658   5.630
   10   2HB   ARG   2          1HB       ARG   2  -3.056   7.004   4.903
   11   1HG   ARG   2          2HG       ARG   2  -4.399   4.282   5.131
   12   2HG   ARG   2          1HG       ARG   2  -4.397   5.403   6.467
   13   1HD   ARG   2          2HD       ARG   2  -5.589   6.041   3.708
   14   2HD   ARG   2          1HD       ARG   2  -6.479   5.547   5.126
   15    HE   ARG   2           HE       ARG   2  -5.851   7.594   6.244
   16   1HH1  ARG   2          1HH1      ARG   2  -4.905   7.477   2.902
   17   2HH1  ARG   2          2HH1      ARG   2  -4.701   9.190   2.803
   18   1HH2  ARG   2          1HH2      ARG   2  -5.599   9.744   6.118
   19   2HH2  ARG   2          2HH2      ARG   2  -5.100  10.488   4.636
   20    H    LEU   3           H        LEU   3  -2.011   3.984   1.510
   21    HA   LEU   3           HA       LEU   3  -2.104   1.413   2.976
   22   1HB   LEU   3          2HB       LEU   3  -3.272   1.770   0.748
   23   2HB   LEU   3          1HB       LEU   3  -1.727   2.082   0.004
   24    HG   LEU   3           HG       LEU   3  -1.012  -0.289   0.542
   25   1HD1  LEU   3          1HD1      LEU   3  -2.450  -0.646   2.527
   26   2HD1  LEU   3          2HD1      LEU   3  -2.718  -1.899   1.336
   27   3HD1  LEU   3          3HD1      LEU   3  -3.883  -0.600   1.514
   28   1HD2  LEU   3          1HD2      LEU   3  -3.633  -0.065  -0.987
   29   2HD2  LEU   3          2HD2      LEU   3  -2.482  -1.385  -1.111
   30   3HD2  LEU   3          3HD2      LEU   3  -2.032   0.227  -1.645
   31    H    CYS   4           H        CYS   4   0.015   1.272   0.399
   32    HA   CYS   4           HA       CYS   4   2.300   0.317   1.407
   33   1HB   CYS   4          2HB       CYS   4   2.278   2.512  -0.613
   34   2HB   CYS   4          1HB       CYS   4   3.530   1.384  -0.346
   35    H    CYS   5           H        CYS   5   1.889   3.777   1.022
   36    HA   CYS   5           HA       CYS   5   4.301   4.330   2.553
   37   1HB   CYS   5          2HB       CYS   5   3.376   5.594   0.525
   38   2HB   CYS   5          1HB       CYS   5   2.202   6.288   1.603
   39    H    GLY   6           H        GLY   6   0.835   4.588   3.091
   40   1HA   GLY   6          2HA       GLY   6   0.832   6.027   5.526
   41   2HA   GLY   6          1HA       GLY   6  -0.388   4.852   5.063
   42    H    PHE   7           H        PHE   7   1.452   2.659   4.874
   43    HA   PHE   7           HA       PHE   7   2.685   2.305   7.457
   44   1HB   PHE   7          2HB       PHE   7   1.162   0.388   8.145
   45   2HB   PHE   7          1HB       PHE   7   0.435   1.971   8.214
   46    HD1  PHE   7           HD1      PHE   7  -1.690   2.222   7.340
   47    HD2  PHE   7           HD2      PHE   7   0.734  -0.914   5.783
   48    HE1  PHE   7           HE1      PHE   7  -3.570   1.437   5.984
   49    HE2  PHE   7           HE2      PHE   7  -1.148  -1.690   4.426
   50    HZ   PHE   7           HZ       PHE   7  -3.310  -0.518   4.528
   51    HA   HYP   8           HA       HYP   8   5.271  -0.192   5.193
   52   1HB   HYP   8          1HB       HYP   8   6.748   0.094   6.900
   53   2HB   HYP   8          2HB       HYP   8   6.533  -1.630   7.085
   54   1HD   HYP   8          1HD1      HYP   8   4.583   1.541   8.243
   55   2HD   HYP   8          2HD1      HYP   8   3.389   0.339   8.775
   56    HOD  HYP   8           HD2      HYP   8   6.005  -0.290  10.235
   57    HG   HYP   8           HG       HYP   8   4.917  -1.387   8.772
   58    H    LYS   9           H        LYS   9   2.595  -1.583   6.648
   59    HA   LYS   9           HA       LYS   9   3.108  -4.367   6.294
   60   1HB   LYS   9          2HB       LYS   9   1.123  -3.479   7.568
   61   2HB   LYS   9          1HB       LYS   9   0.452  -2.888   6.059
   62   1HG   LYS   9          2HG       LYS   9   0.333  -5.199   5.161
   63   2HG   LYS   9          1HG       LYS   9   1.051  -5.817   6.632
   64   1HD   LYS   9          2HD       LYS   9  -1.400  -6.124   6.646
   65   2HD   LYS   9          1HD       LYS   9  -0.911  -5.048   7.934
   66   1HE   LYS   9          2HE       LYS   9  -2.933  -4.213   6.729
   67   2HE   LYS   9          1HE       LYS   9  -1.610  -3.077   6.570
   68   1HZ   LYS   9          1HZ       LYS   9  -1.159  -3.864   4.397
   69   2HZ   LYS   9          2HZ       LYS   9  -2.830  -3.574   4.488
   70   3HZ   LYS   9          3HZ       LYS   9  -2.239  -5.164   4.566
   71    H    SER  10           H        SER  10   1.913  -1.816   4.030
   72    HA   SER  10           HA       SER  10   1.686  -3.868   1.920
   73   1HB   SER  10          2HB       SER  10   1.058  -0.908   2.102
   74   2HB   SER  10          1HB       SER  10   0.860  -1.826   0.588
   75    HG   SER  10           HG       SER  10  -0.105  -2.653   3.119
   76    H    CYS  11           H        CYS  11   4.115  -1.675   3.063
   77    HA   CYS  11           HA       CYS  11   5.540  -1.106   0.693
   78   1HB   CYS  11          2HB       CYS  11   6.452  -1.456   3.528
   79   2HB   CYS  11          1HB       CYS  11   7.579  -1.047   2.269
   80    H    ARG  12           H        ARG  12   5.060  -4.215   1.842
   81    HA   ARG  12           HA       ARG  12   7.671  -5.326   1.122
   82   1HB   ARG  12          2HB       ARG  12   6.211  -6.377   2.859
   83   2HB   ARG  12          1HB       ARG  12   4.982  -6.672   1.647
   84   1HG   ARG  12          2HG       ARG  12   6.534  -8.180   0.409
   85   2HG   ARG  12          1HG       ARG  12   7.797  -7.835   1.576
   86   1HD   ARG  12          2HD       ARG  12   6.416  -8.886   3.366
   87   2HD   ARG  12          1HD       ARG  12   5.110  -9.140   2.211
   88    HE   ARG  12           HE       ARG  12   6.262 -10.989   1.383
   89   1HH1  ARG  12          1HH1      ARG  12   8.455  -8.940   3.118
   90   2HH1  ARG  12          2HH1      ARG  12   9.775 -10.052   2.979
   91   1HH2  ARG  12          1HH2      ARG  12   7.909 -12.399   1.193
   92   2HH2  ARG  12          2HH2      ARG  12   9.462 -12.040   1.871
   93    H    SER  13           H        SER  13   4.879  -4.364  -0.522
   94    HA   SER  13           HA       SER  13   5.070  -6.175  -2.791
   95   1HB   SER  13          2HB       SER  13   2.886  -5.213  -2.123
   96   2HB   SER  13          1HB       SER  13   3.492  -3.581  -2.435
   97    HG   SER  13           HG       SER  13   3.379  -5.717  -4.297
   98    H    ARG  14           H        ARG  14   6.005  -5.844  -4.693
   99    HA   ARG  14           HA       ARG  14   8.244  -4.141  -5.035
  100   1HB   ARG  14          2HB       ARG  14   7.818  -6.232  -6.326
  101   2HB   ARG  14          1HB       ARG  14   6.473  -5.461  -7.140
  102   1HG   ARG  14          2HG       ARG  14   8.063  -3.777  -8.125
  103   2HG   ARG  14          1HG       ARG  14   9.394  -4.571  -7.301
  104   1HD   ARG  14          2HD       ARG  14   9.255  -5.347  -9.655
  105   2HD   ARG  14          1HD       ARG  14   8.888  -6.683  -8.568
  106    HE   ARG  14           HE       ARG  14   6.432  -5.434  -9.178
  107   1HH1  ARG  14          1HH1      ARG  14   8.978  -7.137 -10.798
  108   2HH1  ARG  14          2HH1      ARG  14   7.931  -7.764 -12.026
  109   1HH2  ARG  14          1HH2      ARG  14   5.088  -6.217 -10.717
  110   2HH2  ARG  14          2HH2      ARG  14   5.693  -7.237 -11.980
  111    H    GLN  15           H        GLN  15   4.897  -3.794  -5.873
  112    HA   GLN  15           HA       GLN  15   5.064  -1.383  -7.411
  113   1HB   GLN  15          2HB       GLN  15   3.153  -2.960  -7.496
  114   2HB   GLN  15          1HB       GLN  15   2.762  -2.595  -5.828
  115   1HG   GLN  15          2HG       GLN  15   2.291  -0.222  -6.448
  116   2HG   GLN  15          1HG       GLN  15   2.717  -0.576  -8.119
  117   1HE2  GLN  15          1HE2      GLN  15   0.613  -2.037  -5.573
  118   2HE2  GLN  15          2HE2      GLN  15  -0.716  -2.283  -6.602
  119    H    CYS  16           H        CYS  16   4.841  -2.042  -3.991
  120    HA   CYS  16           HA       CYS  16   4.228   0.701  -3.244
  121   1HB   CYS  16          2HB       CYS  16   5.057  -1.644  -1.586
  122   2HB   CYS  16          1HB       CYS  16   4.709  -0.094  -0.940
  123    H    LYS  17           H        LYS  17   7.195  -1.118  -3.558
  124    HA   LYS  17           HA       LYS  17   8.899   0.337  -1.871
  125   1HB   LYS  17          2HB       LYS  17   9.541  -0.861  -4.604
  126   2HB   LYS  17          1HB       LYS  17  10.736  -0.366  -3.416
  127   1HG   LYS  17          2HG       LYS  17   9.777  -1.946  -1.763
  128   2HG   LYS  17          1HG       LYS  17   8.549  -2.414  -2.917
  129   1HD   LYS  17          2HD       LYS  17  10.327  -3.267  -4.459
  130   2HD   LYS  17          1HD       LYS  17  11.546  -2.792  -3.291
  131   1HE   LYS  17          2HE       LYS  17  11.002  -5.218  -3.096
  132   2HE   LYS  17          1HE       LYS  17  10.588  -4.361  -1.617
  133   1HZ   LYS  17          1HZ       LYS  17   8.594  -5.242  -1.851
  134   2HZ   LYS  17          2HZ       LYS  17   8.909  -5.772  -3.434
  135   3HZ   LYS  17          3HZ       LYS  17   8.345  -4.197  -3.161
  136    HA   HYP  18           HA       HYP  18   9.674   3.665  -5.306
  137   1HB   HYP  18          1HB       HYP  18   9.121   2.969  -7.382
  138   2HB   HYP  18          2HB       HYP  18   7.755   4.035  -7.173
  139   1HD   HYP  18          1HD1      HYP  18   8.606   0.394  -6.139
  140   2HD   HYP  18          2HD1      HYP  18   7.076   0.518  -5.260
  141    HOD  HYP  18           HD2      HYP  18   6.861   0.483  -7.894
  142    HG   HYP  18           HG       HYP  18   6.333   2.311  -6.479
  143    H    HIS  19           H        HIS  19   7.534   3.302  -2.962
  144    HA   HIS  19           HA       HIS  19   6.071   5.858  -3.355
  145   1HB   HIS  19          2HB       HIS  19   5.890   3.720  -1.194
  146   2HB   HIS  19          1HB       HIS  19   4.941   5.195  -1.190
  147    HD1  HIS  19           HD1      HIS  19   2.719   4.212  -1.747
  148    HD2  HIS  19           HD2      HIS  19   5.484   2.985  -4.484
  149    HE1  HIS  19           HE1      HIS  19   1.471   3.065  -3.538
  150    H    ARG  20           H        ARG  20   6.210   7.546  -1.942
  151    HA   ARG  20           HA       ARG  20   8.704   8.455  -1.176
  152   1HB   ARG  20          2HB       ARG  20   5.998   9.205  -0.012
  153   2HB   ARG  20          1HB       ARG  20   7.443  10.166   0.190
  154   1HG   ARG  20          2HG       ARG  20   6.160   9.483  -2.500
  155   2HG   ARG  20          1HG       ARG  20   5.981  11.004  -1.662
  156   1HD   ARG  20          2HD       ARG  20   8.634   9.896  -2.721
  157   2HD   ARG  20          1HD       ARG  20   7.691  11.189  -3.425
  158    HE   ARG  20           HE       ARG  20   8.114  12.566  -1.457
  159   1HH1  ARG  20          1HH1      ARG  20  10.026   9.653  -1.659
  160   2HH1  ARG  20          2HH1      ARG  20  11.213  10.260  -0.559
  161   1HH2  ARG  20          1HH2      ARG  20   9.616  13.311  -0.090
  162   2HH2  ARG  20          2HH2      ARG  20  10.988  12.340   0.332
  163    H    CYS  21           H        CYS  21   6.659   6.460   0.831
  164    HA   CYS  21           HA       CYS  21   8.271   7.010   3.237
  165   1HB   CYS  21          2HB       CYS  21   6.121   4.976   2.786
  166   2HB   CYS  21          1HB       CYS  21   6.803   5.385   4.325
  167    H    CY3  22           H        CY3  22   8.230   4.615   0.743
  168    HA   CY3  22           HA       CY3  22  10.414   3.137   2.128
  169   1HB   CY3  22          1HB       CY3  22   9.348   1.015   1.164
  170   2HB   CY3  22          2HB       CY3  22   7.961   1.984   0.788
  171   1HN1  CY3  22          1H        CY3  22  10.257   5.136  -0.124
  172   2HN1  CY3  22          2H        CY3  22  11.042   4.384  -1.421
  Start of MODEL   16
    1    HN   PCA   1           HN       GLP   1  -7.380   6.427   2.105
    2    HA   PCA   1           HA       GLP   1  -5.895   7.790   3.849
    3   1HB   PCA   1          1HB       GLP   1  -5.517   6.765   5.895
    4   2HB   PCA   1          2HB       GLP   1  -5.470   5.157   5.216
    5   1HG   PCA   1          1HG       GLP   1  -7.872   6.814   5.954
    6   2HG   PCA   1          2HG       GLP   1  -7.642   5.057   6.089
    7    H    ARG   2           H        ARG   2  -3.515   6.705   4.520
    8    HA   ARG   2           HA       ARG   2  -2.341   6.144   1.883
    9   1HB   ARG   2          2HB       ARG   2  -1.013   6.473   4.613
   10   2HB   ARG   2          1HB       ARG   2  -0.176   6.443   3.073
   11   1HG   ARG   2          2HG       ARG   2  -2.222   8.523   3.966
   12   2HG   ARG   2          1HG       ARG   2  -0.493   8.760   3.881
   13   1HD   ARG   2          2HD       ARG   2  -0.521   8.464   1.428
   14   2HD   ARG   2          1HD       ARG   2  -2.251   8.155   1.448
   15    HE   ARG   2           HE       ARG   2  -0.968  10.749   1.695
   16   1HH1  ARG   2          1HH1      ARG   2  -3.778   8.855   2.453
   17   2HH1  ARG   2          2HH1      ARG   2  -4.813  10.237   2.570
   18   1HH2  ARG   2          1HH2      ARG   2  -2.264  12.506   1.845
   19   2HH2  ARG   2          2HH2      ARG   2  -3.945  12.336   2.224
   20    H    LEU   3           H        LEU   3  -1.803   4.300   1.154
   21    HA   LEU   3           HA       LEU   3  -2.237   1.818   2.630
   22   1HB   LEU   3          2HB       LEU   3  -2.879   2.184   0.221
   23   2HB   LEU   3          1HB       LEU   3  -1.206   2.433  -0.198
   24    HG   LEU   3           HG       LEU   3  -0.716   0.053   0.454
   25   1HD1  LEU   3          1HD1      LEU   3  -2.620  -1.493   0.834
   26   2HD1  LEU   3          2HD1      LEU   3  -3.740  -0.141   0.783
   27   3HD1  LEU   3          3HD1      LEU   3  -2.561  -0.264   2.080
   28   1HD2  LEU   3          1HD2      LEU   3  -2.940   0.397  -1.594
   29   2HD2  LEU   3          2HD2      LEU   3  -1.840  -0.969  -1.502
   30   3HD2  LEU   3          3HD2      LEU   3  -1.225   0.627  -1.896
   31    H    CYS   4           H        CYS   4   0.394   1.656   0.540
   32    HA   CYS   4           HA       CYS   4   2.354   0.481   1.921
   33   1HB   CYS   4          2HB       CYS   4   2.942   2.822   0.116
   34   2HB   CYS   4          1HB       CYS   4   3.937   1.452   0.421
   35    H    CYS   5           H        CYS   5   2.196   3.980   1.720
   36    HA   CYS   5           HA       CYS   5   4.315   4.441   3.614
   37   1HB   CYS   5          2HB       CYS   5   3.560   6.012   1.788
   38   2HB   CYS   5          1HB       CYS   5   2.166   6.397   2.762
   39    H    GLY   6           H        GLY   6   0.792   4.611   3.893
   40   1HA   GLY   6          2HA       GLY   6   0.638   5.639   6.533
   41   2HA   GLY   6          1HA       GLY   6  -0.601   4.650   5.779
   42    H    PHE   7           H        PHE   7   1.064   2.362   5.373
   43    HA   PHE   7           HA       PHE   7   2.065   1.535   7.961
   44   1HB   PHE   7          2HB       PHE   7   0.345  -0.308   8.251
   45   2HB   PHE   7          1HB       PHE   7  -0.288   1.311   8.454
   46    HD1  PHE   7           HD1      PHE   7  -1.802   2.289   6.770
   47    HD2  PHE   7           HD2      PHE   7  -0.247  -1.636   6.299
   48    HE1  PHE   7           HE1      PHE   7  -3.479   1.838   5.039
   49    HE2  PHE   7           HE2      PHE   7  -1.929  -2.097   4.554
   50    HZ   PHE   7           HZ       PHE   7  -3.548  -0.352   3.932
   51    HA   HYP   8           HA       HYP   8   4.694  -0.500   5.393
   52   1HB   HYP   8          1HB       HYP   8   6.128  -0.404   7.156
   53   2HB   HYP   8          2HB       HYP   8   6.018  -2.146   7.060
   54   1HD   HYP   8          1HD1      HYP   8   3.922   0.702   8.642
   55   2HD   HYP   8          2HD1      HYP   8   2.751  -0.591   8.972
   56    HOD  HYP   8           HD2      HYP   8   5.948  -0.012   9.366
   57    HG   HYP   8           HG       HYP   8   4.339  -2.261   8.713
   58    H    LYS   9           H        LYS   9   2.074  -2.195   6.496
   59    HA   LYS   9           HA       LYS   9   2.645  -4.898   5.831
   60   1HB   LYS   9          2HB       LYS   9   0.557  -3.964   7.026
   61   2HB   LYS   9          1HB       LYS   9   0.006  -3.410   5.462
   62   1HG   LYS   9          2HG       LYS   9   0.456  -6.324   6.113
   63   2HG   LYS   9          1HG       LYS   9  -1.092  -5.517   6.204
   64   1HD   LYS   9          2HD       LYS   9  -0.903  -4.987   3.732
   65   2HD   LYS   9          1HD       LYS   9   0.565  -5.950   3.683
   66   1HE   LYS   9          2HE       LYS   9  -0.613  -7.940   4.458
   67   2HE   LYS   9          1HE       LYS   9  -2.121  -7.037   4.522
   68   1HZ   LYS   9          1HZ       LYS   9  -1.718  -8.359   2.462
   69   2HZ   LYS   9          2HZ       LYS   9  -0.493  -7.251   2.069
   70   3HZ   LYS   9          3HZ       LYS   9  -2.098  -6.721   2.218
   71    H    SER  10           H        SER  10   1.448  -2.111   3.853
   72    HA   SER  10           HA       SER  10   1.578  -3.791   1.447
   73   1HB   SER  10          2HB       SER  10   0.943  -0.849   1.906
   74   2HB   SER  10          1HB       SER  10   0.824  -1.661   0.331
   75    HG   SER  10           HG       SER  10  -0.501  -2.221   2.764
   76    H    CYS  11           H        CYS  11   3.582  -1.414   3.036
   77    HA   CYS  11           HA       CYS  11   5.343  -0.572   1.051
   78   1HB   CYS  11          2HB       CYS  11   5.238   0.215   3.350
   79   2HB   CYS  11          1HB       CYS  11   5.900  -1.296   3.893
   80    H    ARG  12           H        ARG  12   5.057  -3.747   2.209
   81    HA   ARG  12           HA       ARG  12   7.757  -4.660   1.612
   82   1HB   ARG  12          2HB       ARG  12   6.374  -5.636   3.406
   83   2HB   ARG  12          1HB       ARG  12   5.175  -6.141   2.235
   84   1HG   ARG  12          2HG       ARG  12   6.827  -7.685   1.190
   85   2HG   ARG  12          1HG       ARG  12   8.052  -7.155   2.333
   86   1HD   ARG  12          2HD       ARG  12   6.651  -8.003   4.209
   87   2HD   ARG  12          1HD       ARG  12   5.403  -8.499   3.074
   88    HE   ARG  12           HE       ARG  12   7.923  -9.870   3.593
   89   1HH1  ARG  12          1HH1      ARG  12   5.391  -9.318   1.288
   90   2HH1  ARG  12          2HH1      ARG  12   5.676 -10.807   0.453
   91   1HH2  ARG  12          1HH2      ARG  12   8.297 -11.753   2.553
   92   2HH2  ARG  12          2HH2      ARG  12   7.346 -12.209   1.178
   93    H    SER  13           H        SER  13   5.040  -4.073  -0.321
   94    HA   SER  13           HA       SER  13   5.654  -6.132  -2.335
   95   1HB   SER  13          2HB       SER  13   3.667  -5.197  -3.536
   96   2HB   SER  13          1HB       SER  13   3.274  -5.544  -1.845
   97    HG   SER  13           HG       SER  13   2.882  -3.512  -1.649
   98    H    ARG  14           H        ARG  14   6.330  -5.794  -4.361
   99    HA   ARG  14           HA       ARG  14   8.334  -3.900  -4.897
  100   1HB   ARG  14          2HB       ARG  14   8.069  -6.041  -6.123
  101   2HB   ARG  14          1HB       ARG  14   6.581  -5.466  -6.840
  102   1HG   ARG  14          2HG       ARG  14   8.435  -5.270  -8.445
  103   2HG   ARG  14          1HG       ARG  14   7.829  -3.680  -8.043
  104   1HD   ARG  14          2HD       ARG  14   9.729  -3.371  -6.431
  105   2HD   ARG  14          1HD       ARG  14  10.323  -4.981  -6.848
  106    HE   ARG  14           HE       ARG  14   9.983  -3.459  -9.239
  107   1HH1  ARG  14          1HH1      ARG  14  11.961  -3.638  -6.399
  108   2HH1  ARG  14          2HH1      ARG  14  13.346  -2.956  -7.186
  109   1HH2  ARG  14          1HH2      ARG  14  11.714  -2.593 -10.251
  110   2HH2  ARG  14          2HH2      ARG  14  13.205  -2.354  -9.402
  111    H    GLN  15           H        GLN  15   4.914  -3.787  -5.432
  112    HA   GLN  15           HA       GLN  15   4.764  -1.513  -7.158
  113   1HB   GLN  15          2HB       GLN  15   2.885  -3.094  -6.790
  114   2HB   GLN  15          1HB       GLN  15   2.764  -2.583  -5.117
  115   1HG   GLN  15          2HG       GLN  15   2.177  -0.260  -5.886
  116   2HG   GLN  15          1HG       GLN  15   2.296  -0.799  -7.557
  117   1HE2  GLN  15          1HE2      GLN  15   0.594  -1.617  -4.495
  118   2HE2  GLN  15          2HE2      GLN  15  -0.845  -2.113  -5.248
  119    H    CYS  16           H        CYS  16   4.974  -1.892  -3.699
  120    HA   CYS  16           HA       CYS  16   4.516   0.917  -3.114
  121   1HB   CYS  16          2HB       CYS  16   5.437  -1.322  -1.355
  122   2HB   CYS  16          1HB       CYS  16   5.160   0.303  -0.833
  123    H    LYS  17           H        LYS  17   7.461  -1.031  -3.481
  124    HA   LYS  17           HA       LYS  17   9.228   0.639  -2.098
  125   1HB   LYS  17          2HB       LYS  17   9.652  -1.031  -4.577
  126   2HB   LYS  17          1HB       LYS  17  10.964  -0.055  -3.958
  127   1HG   LYS  17          2HG       LYS  17  11.121  -2.324  -3.073
  128   2HG   LYS  17          1HG       LYS  17  10.821  -1.194  -1.775
  129   1HD   LYS  17          2HD       LYS  17   8.408  -1.848  -1.780
  130   2HD   LYS  17          1HD       LYS  17   8.753  -2.968  -3.093
  131   1HE   LYS  17          2HE       LYS  17   8.722  -4.131  -0.912
  132   2HE   LYS  17          1HE       LYS  17  10.335  -4.191  -1.599
  133   1HZ   LYS  17          1HZ       LYS  17   9.617  -1.984   0.193
  134   2HZ   LYS  17          2HZ       LYS  17  11.133  -2.694  -0.095
  135   3HZ   LYS  17          3HZ       LYS  17   9.978  -3.506   0.852
  136    HA   HYP  18           HA       HYP  18   9.850   3.519  -5.966
  137   1HB   HYP  18          1HB       HYP  18   8.929   2.802  -7.889
  138   2HB   HYP  18          2HB       HYP  18   7.630   3.902  -7.498
  139   1HD   HYP  18          1HD1      HYP  18   8.601   0.305  -6.362
  140   2HD   HYP  18          2HD1      HYP  18   7.183   0.505  -5.328
  141    HOD  HYP  18           HD2      HYP  18   7.699   0.457  -8.182
  142    HG   HYP  18           HG       HYP  18   6.314   2.238  -6.537
  143    H    HIS  19           H        HIS  19   7.424   3.298  -3.645
  144    HA   HIS  19           HA       HIS  19   6.332   5.976  -3.862
  145   1HB   HIS  19          2HB       HIS  19   6.330   4.022  -1.519
  146   2HB   HIS  19          1HB       HIS  19   5.432   5.527  -1.556
  147    HD1  HIS  19           HD1      HIS  19   3.129   4.561  -1.720
  148    HD2  HIS  19           HD2      HIS  19   5.507   3.004  -4.641
  149    HE1  HIS  19           HE1      HIS  19   1.643   3.292  -3.227
  150    H    ARG  20           H        ARG  20   6.638   7.696  -2.479
  151    HA   ARG  20           HA       ARG  20   9.392   8.308  -1.833
  152   1HB   ARG  20          2HB       ARG  20   6.845   9.830  -1.118
  153   2HB   ARG  20          1HB       ARG  20   8.460  10.498  -1.132
  154   1HG   ARG  20          2HG       ARG  20   6.934   9.521  -3.587
  155   2HG   ARG  20          1HG       ARG  20   7.173  11.187  -3.128
  156   1HD   ARG  20          2HD       ARG  20   8.746  10.629  -4.910
  157   2HD   ARG  20          1HD       ARG  20   9.643  10.900  -3.421
  158    HE   ARG  20           HE       ARG  20   8.957   8.099  -3.850
  159   1HH1  ARG  20          1HH1      ARG  20  11.202  10.644  -4.551
  160   2HH1  ARG  20          2HH1      ARG  20  12.512   9.557  -4.860
  161   1HH2  ARG  20          1HH2      ARG  20  10.593   6.704  -4.238
  162   2HH2  ARG  20          2HH2      ARG  20  12.163   7.289  -4.681
  163    H    CYS  21           H        CYS  21   7.660   6.250  -0.207
  164    HA   CYS  21           HA       CYS  21   8.679   7.127   2.467
  165   1HB   CYS  21          2HB       CYS  21   6.194   5.481   1.952
  166   2HB   CYS  21          1HB       CYS  21   6.747   6.084   3.487
  167    H    CY3  22           H        CY3  22   8.492   4.756   0.037
  168    HA   CY3  22           HA       CY3  22  10.093   2.858   1.684
  169   1HB   CY3  22          1HB       CY3  22   8.676   0.995   0.640
  170   2HB   CY3  22          2HB       CY3  22   7.610   2.241   0.038
  171   1HN1  CY3  22          1H        CY3  22  10.414   4.810  -0.764
  172   2HN1  CY3  22          2H        CY3  22  11.313   3.872  -1.854
  Start of MODEL   17
    1    HN   PCA   1           HN       GLP   1  -6.380   7.021   3.698
    2    HA   PCA   1           HA       GLP   1  -5.082   5.985   1.741
    3   1HB   PCA   1          1HB       GLP   1  -4.345   7.760   0.499
    4   2HB   PCA   1          2HB       GLP   1  -2.858   7.580   1.386
    5   1HG   PCA   1          1HG       GLP   1  -4.280   9.901   1.436
    6   2HG   PCA   1          2HG       GLP   1  -3.368   9.350   2.859
    7    H    ARG   2           H        ARG   2  -5.074   4.687   3.734
    8    HA   ARG   2           HA       ARG   2  -2.554   4.741   5.290
    9   1HB   ARG   2          2HB       ARG   2  -4.782   4.576   6.458
   10   2HB   ARG   2          1HB       ARG   2  -5.132   3.111   5.579
   11   1HG   ARG   2          2HG       ARG   2  -4.433   2.650   7.908
   12   2HG   ARG   2          1HG       ARG   2  -3.340   1.891   6.789
   13   1HD   ARG   2          2HD       ARG   2  -2.095   2.988   8.618
   14   2HD   ARG   2          1HD       ARG   2  -1.745   3.812   7.107
   15    HE   ARG   2           HE       ARG   2  -3.994   5.034   8.434
   16   1HH1  ARG   2          1HH1      ARG   2  -0.541   4.734   8.498
   17   2HH1  ARG   2          2HH1      ARG   2  -0.307   6.273   9.256
   18   1HH2  ARG   2          1HH2      ARG   2  -3.718   6.987   9.397
   19   2HH2  ARG   2          2HH2      ARG   2  -2.130   7.567   9.774
   20    H    LEU   3           H        LEU   3  -2.326   4.152   2.632
   21    HA   LEU   3           HA       LEU   3  -2.029   1.216   2.361
   22   1HB   LEU   3          2HB       LEU   3  -1.627   1.584   0.029
   23   2HB   LEU   3          1HB       LEU   3  -2.958   2.606   0.486
   24    HG   LEU   3           HG       LEU   3  -0.093   3.551  -0.007
   25   1HD1  LEU   3          1HD1      LEU   3  -2.649   3.915  -1.583
   26   2HD1  LEU   3          2HD1      LEU   3  -1.291   2.890  -2.018
   27   3HD1  LEU   3          3HD1      LEU   3  -1.093   4.634  -1.979
   28   1HD2  LEU   3          1HD2      LEU   3  -0.932   5.834   0.191
   29   2HD2  LEU   3          2HD2      LEU   3  -1.120   4.994   1.710
   30   3HD2  LEU   3          3HD2      LEU   3  -2.518   5.243   0.666
   31    H    CYS   4           H        CYS   4   0.278   1.620   0.526
   32    HA   CYS   4           HA       CYS   4   2.477   0.815   1.811
   33   1HB   CYS   4          2HB       CYS   4   2.686   3.070  -0.211
   34   2HB   CYS   4          1HB       CYS   4   3.852   1.876   0.184
   35    H    CYS   5           H        CYS   5   1.827   4.264   1.426
   36    HA   CYS   5           HA       CYS   5   3.932   4.954   3.388
   37   1HB   CYS   5          2HB       CYS   5   3.472   6.276   1.245
   38   2HB   CYS   5          1HB       CYS   5   1.985   6.822   1.978
   39    H    GLY   6           H        GLY   6   1.966   3.405   4.467
   40   1HA   GLY   6          2HA       GLY   6   0.876   5.142   6.579
   41   2HA   GLY   6          1HA       GLY   6  -0.297   4.225   5.633
   42    H    PHE   7           H        PHE   7   1.478   1.921   5.278
   43    HA   PHE   7           HA       PHE   7   2.111   0.990   7.963
   44   1HB   PHE   7          2HB       PHE   7   0.455  -0.886   7.976
   45   2HB   PHE   7          1HB       PHE   7  -0.292   0.686   8.038
   46    HD1  PHE   7           HD1      PHE   7   0.605   0.277   4.606
   47    HD2  PHE   7           HD2      PHE   7  -2.154  -1.136   7.534
   48    HE1  PHE   7           HE1      PHE   7  -0.905  -0.398   2.861
   49    HE2  PHE   7           HE2      PHE   7  -3.683  -1.806   5.741
   50    HZ   PHE   7           HZ       PHE   7  -3.054  -1.431   3.378
   51    HA   HYP   8           HA       HYP   8   5.072  -1.543   6.043
   52   1HB   HYP   8          1HB       HYP   8   5.981  -1.950   8.061
   53   2HB   HYP   8          2HB       HYP   8   5.327  -3.556   7.848
   54   1HD   HYP   8          1HD1      HYP   8   3.933  -0.128   8.978
   55   2HD   HYP   8          2HD1      HYP   8   2.385  -0.993   9.057
   56    HOD  HYP   8           HD2      HYP   8   4.143  -1.745  10.894
   57    HG   HYP   8           HG       HYP   8   3.386  -3.078   9.080
   58    H    LYS   9           H        LYS   9   1.895  -2.547   6.418
   59    HA   LYS   9           HA       LYS   9   2.028  -5.244   5.479
   60   1HB   LYS   9          2HB       LYS   9  -0.241  -3.213   5.286
   61   2HB   LYS   9          1HB       LYS   9  -0.416  -4.941   5.026
   62   1HG   LYS   9          2HG       LYS   9   0.434  -5.345   7.358
   63   2HG   LYS   9          1HG       LYS   9   0.504  -3.609   7.613
   64   1HD   LYS   9          2HD       LYS   9  -1.960  -3.457   7.163
   65   2HD   LYS   9          1HD       LYS   9  -2.013  -5.196   6.960
   66   1HE   LYS   9          2HE       LYS   9  -1.151  -3.759   9.506
   67   2HE   LYS   9          1HE       LYS   9  -2.697  -4.555   9.256
   68   1HZ   LYS   9          1HZ       LYS   9  -1.409  -6.097  10.370
   69   2HZ   LYS   9          2HZ       LYS   9  -0.022  -5.771   9.446
   70   3HZ   LYS   9          3HZ       LYS   9  -1.328  -6.605   8.751
   71    H    SER  10           H        SER  10   1.517  -2.124   3.752
   72    HA   SER  10           HA       SER  10   1.645  -3.634   1.187
   73   1HB   SER  10          2HB       SER  10   1.000  -0.722   1.810
   74   2HB   SER  10          1HB       SER  10   0.982  -1.426   0.181
   75    HG   SER  10           HG       SER  10  -0.431  -2.406   2.438
   76    H    CYS  11           H        CYS  11   3.278  -1.101   2.953
   77    HA   CYS  11           HA       CYS  11   5.233  -0.166   1.285
   78   1HB   CYS  11          2HB       CYS  11   4.786   0.505   3.598
   79   2HB   CYS  11          1HB       CYS  11   5.521  -0.962   4.152
   80    H    ARG  12           H        ARG  12   5.153  -3.369   2.542
   81    HA   ARG  12           HA       ARG  12   7.962  -3.978   1.848
   82   1HB   ARG  12          2HB       ARG  12   6.895  -4.769   3.969
   83   2HB   ARG  12          1HB       ARG  12   5.720  -5.672   3.041
   84   1HG   ARG  12          2HG       ARG  12   7.530  -7.146   2.152
   85   2HG   ARG  12          1HG       ARG  12   8.728  -6.182   2.997
   86   1HD   ARG  12          2HD       ARG  12   7.628  -6.830   5.172
   87   2HD   ARG  12          1HD       ARG  12   6.441  -7.761   4.271
   88    HE   ARG  12           HE       ARG  12   8.035  -9.443   3.953
   89   1HH1  ARG  12          1HH1      ARG  12   9.569  -6.506   4.972
   90   2HH1  ARG  12          2HH1      ARG  12  11.115  -7.255   5.181
   91   1HH2  ARG  12          1HH2      ARG  12   9.983 -10.408   4.211
   92   2HH2  ARG  12          2HH2      ARG  12  11.355  -9.495   4.744
   93    H    SER  13           H        SER  13   5.761  -3.318  -0.115
   94    HA   SER  13           HA       SER  13   5.884  -5.770  -1.835
   95   1HB   SER  13          2HB       SER  13   3.549  -5.106  -1.229
   96   2HB   SER  13          1HB       SER  13   3.834  -3.501  -1.921
   97    HG   SER  13           HG       SER  13   4.471  -5.757  -3.445
   98    H    ARG  14           H        ARG  14   6.199  -5.518  -4.039
   99    HA   ARG  14           HA       ARG  14   8.233  -3.635  -4.771
  100   1HB   ARG  14          2HB       ARG  14   7.981  -5.902  -5.828
  101   2HB   ARG  14          1HB       ARG  14   6.463  -5.396  -6.540
  102   1HG   ARG  14          2HG       ARG  14   8.263  -5.255  -8.210
  103   2HG   ARG  14          1HG       ARG  14   7.654  -3.652  -7.873
  104   1HD   ARG  14          2HD       ARG  14   9.615  -3.273  -6.305
  105   2HD   ARG  14          1HD       ARG  14  10.198  -4.881  -6.705
  106    HE   ARG  14           HE       ARG  14  10.927  -4.071  -8.782
  107   1HH1  ARG  14          1HH1      ARG  14   8.808  -1.789  -7.258
  108   2HH1  ARG  14          2HH1      ARG  14   9.148  -0.539  -8.407
  109   1HH2  ARG  14          1HH2      ARG  14  11.362  -2.506 -10.246
  110   2HH2  ARG  14          2HH2      ARG  14  10.610  -0.950 -10.124
  111    H    GLN  15           H        GLN  15   4.795  -3.703  -4.956
  112    HA   GLN  15           HA       GLN  15   4.344  -1.631  -6.884
  113   1HB   GLN  15          2HB       GLN  15   2.581  -3.213  -6.070
  114   2HB   GLN  15          1HB       GLN  15   2.656  -2.480  -4.480
  115   1HG   GLN  15          2HG       GLN  15   1.931  -0.285  -5.462
  116   2HG   GLN  15          1HG       GLN  15   1.830  -1.039  -7.048
  117   1HE2  GLN  15          1HE2      GLN  15   0.552  -3.422  -6.610
  118   2HE2  GLN  15          2HE2      GLN  15  -0.969  -3.171  -5.901
  119    H    CYS  16           H        CYS  16   4.916  -1.721  -3.458
  120    HA   CYS  16           HA       CYS  16   4.641   1.152  -3.062
  121   1HB   CYS  16          2HB       CYS  16   5.604  -0.975  -1.180
  122   2HB   CYS  16          1HB       CYS  16   5.227   0.661  -0.781
  123    H    LYS  17           H        LYS  17   7.177  -0.970  -3.906
  124    HA   LYS  17           HA       LYS  17   9.454   0.119  -2.716
  125   1HB   LYS  17          2HB       LYS  17   9.379  -1.931  -4.035
  126   2HB   LYS  17          1HB       LYS  17   9.092  -1.059  -5.505
  127   1HG   LYS  17          2HG       LYS  17  11.634  -0.897  -3.865
  128   2HG   LYS  17          1HG       LYS  17  11.418  -1.896  -5.282
  129   1HD   LYS  17          2HD       LYS  17  11.021   0.209  -6.645
  130   2HD   LYS  17          1HD       LYS  17  11.420   1.156  -5.221
  131   1HE   LYS  17          2HE       LYS  17  13.631   0.137  -5.056
  132   2HE   LYS  17          1HE       LYS  17  13.298  -0.842  -6.481
  133   1HZ   LYS  17          1HZ       LYS  17  13.029   1.152  -7.770
  134   2HZ   LYS  17          2HZ       LYS  17  14.547   1.146  -7.009
  135   3HZ   LYS  17          3HZ       LYS  17  13.293   2.117  -6.398
  136    HA   HYP  18           HA       HYP  18   9.849   3.451  -6.137
  137   1HB   HYP  18          1HB       HYP  18   9.039   2.660  -8.109
  138   2HB   HYP  18          2HB       HYP  18   7.884   3.950  -7.878
  139   1HD   HYP  18          1HD1      HYP  18   8.155   0.255  -6.661
  140   2HD   HYP  18          2HD1      HYP  18   6.829   0.766  -5.600
  141    HOD  HYP  18           HD2      HYP  18   6.078   0.906  -8.428
  142    HG   HYP  18           HG       HYP  18   6.262   2.519  -6.963
  143    H    HIS  19           H        HIS  19   8.004   3.353  -3.592
  144    HA   HIS  19           HA       HIS  19   6.663   5.989  -3.907
  145   1HB   HIS  19          2HB       HIS  19   6.631   3.988  -1.604
  146   2HB   HIS  19          1HB       HIS  19   5.772   5.515  -1.604
  147    HD1  HIS  19           HD1      HIS  19   3.464   4.490  -1.701
  148    HD2  HIS  19           HD2      HIS  19   5.740   3.176  -4.818
  149    HE1  HIS  19           HE1      HIS  19   1.931   3.324  -3.241
  150    H    ARG  20           H        ARG  20   7.218   7.777  -2.723
  151    HA   ARG  20           HA       ARG  20  10.001   7.999  -1.899
  152   1HB   ARG  20          2HB       ARG  20   7.687   9.955  -1.517
  153   2HB   ARG  20          1HB       ARG  20   9.381  10.358  -1.382
  154   1HG   ARG  20          2HG       ARG  20   7.991   9.467  -3.943
  155   2HG   ARG  20          1HG       ARG  20   8.417  11.109  -3.537
  156   1HD   ARG  20          2HD       ARG  20  10.098  10.238  -5.094
  157   2HD   ARG  20          1HD       ARG  20  10.847  10.463  -3.526
  158    HE   ARG  20           HE       ARG  20  11.162   8.152  -3.367
  159   1HH1  ARG  20          1HH1      ARG  20   8.884   8.893  -5.872
  160   2HH1  ARG  20          2HH1      ARG  20   8.833   7.266  -6.459
  161   1HH2  ARG  20          1HH2      ARG  20  11.108   6.094  -4.081
  162   2HH2  ARG  20          2HH2      ARG  20  10.115   5.652  -5.430
  163    H    CYS  21           H        CYS  21   7.635   6.508  -0.378
  164    HA   CYS  21           HA       CYS  21   8.514   7.315   2.363
  165   1HB   CYS  21          2HB       CYS  21   6.001   5.809   1.606
  166   2HB   CYS  21          1HB       CYS  21   6.387   6.488   3.158
  167    H    CY3  22           H        CY3  22   8.239   4.857   0.003
  168    HA   CY3  22           HA       CY3  22   9.678   2.925   1.715
  169   1HB   CY3  22          1HB       CY3  22   8.038   1.139   0.933
  170   2HB   CY3  22          2HB       CY3  22   7.056   2.410   0.256
  171   1HN1  CY3  22          1H        CY3  22  10.736   4.513  -0.259
  172   2HN1  CY3  22          2H        CY3  22  11.113   3.588  -1.624
  Start of MODEL   18
    1    HN   PCA   1           HN       GLP   1  -4.259   6.993  -2.610
    2    HA   PCA   1           HA       GLP   1  -4.256   4.487  -2.025
    3   1HB   PCA   1          1HB       GLP   1  -3.694   3.376  -3.933
    4   2HB   PCA   1          2HB       GLP   1  -2.059   3.442  -3.333
    5   1HG   PCA   1          1HG       GLP   1  -2.767   4.559  -5.724
    6   2HG   PCA   1          2HG       GLP   1  -1.483   5.260  -4.715
    7    H    ARG   2           H        ARG   2  -3.665   4.843   0.011
    8    HA   ARG   2           HA       ARG   2  -0.782   5.377   0.627
    9   1HB   ARG   2          2HB       ARG   2  -2.324   7.308   1.094
   10   2HB   ARG   2          1HB       ARG   2  -3.262   6.290   2.170
   11   1HG   ARG   2          2HG       ARG   2  -1.206   5.957   3.597
   12   2HG   ARG   2          1HG       ARG   2  -0.316   7.008   2.518
   13   1HD   ARG   2          2HD       ARG   2  -2.752   7.831   4.173
   14   2HD   ARG   2          1HD       ARG   2  -1.085   8.237   4.522
   15    HE   ARG   2           HE       ARG   2  -1.036   9.733   2.666
   16   1HH1  ARG   2          1HH1      ARG   2  -4.113   8.145   3.011
   17   2HH1  ARG   2          2HH1      ARG   2  -4.919   9.273   1.977
   18   1HH2  ARG   2          1HH2      ARG   2  -2.046  11.145   1.360
   19   2HH2  ARG   2          2HH2      ARG   2  -3.738  10.988   1.025
   20    H    LEU   3           H        LEU   3  -1.095   2.952   0.273
   21    HA   LEU   3           HA       LEU   3  -2.094   1.524   2.684
   22   1HB   LEU   3          2HB       LEU   3  -0.813   0.326   0.162
   23   2HB   LEU   3          1HB       LEU   3  -1.649  -0.551   1.413
   24    HG   LEU   3           HG       LEU   3  -3.068  -0.478  -0.472
   25   1HD1  LEU   3          1HD1      LEU   3  -4.244  -0.245   1.630
   26   2HD1  LEU   3          2HD1      LEU   3  -5.081   0.662   0.380
   27   3HD1  LEU   3          3HD1      LEU   3  -4.100   1.506   1.567
   28   1HD2  LEU   3          1HD2      LEU   3  -2.116   1.372  -1.729
   29   2HD2  LEU   3          2HD2      LEU   3  -2.779   2.543  -0.607
   30   3HD2  LEU   3          3HD2      LEU   3  -3.852   1.573  -1.585
   31    H    CYS   4           H        CYS   4   0.588   1.713   0.601
   32    HA   CYS   4           HA       CYS   4   2.669   0.464   1.924
   33   1HB   CYS   4          2HB       CYS   4   3.028   2.930   0.212
   34   2HB   CYS   4          1HB       CYS   4   4.069   1.580   0.407
   35    H    CYS   5           H        CYS   5   2.208   3.935   1.713
   36    HA   CYS   5           HA       CYS   5   4.117   4.522   3.822
   37   1HB   CYS   5          2HB       CYS   5   3.488   5.995   1.797
   38   2HB   CYS   5          1HB       CYS   5   2.045   6.420   2.679
   39    H    GLY   6           H        GLY   6   0.651   4.236   3.560
   40   1HA   GLY   6          2HA       GLY   6  -0.108   5.400   6.053
   41   2HA   GLY   6          1HA       GLY   6  -1.052   4.209   5.162
   42    H    PHE   7           H        PHE   7   0.893   2.170   5.155
   43    HA   PHE   7           HA       PHE   7   1.640   1.548   7.881
   44   1HB   PHE   7          2HB       PHE   7   0.110  -0.460   8.071
   45   2HB   PHE   7          1HB       PHE   7  -0.735   1.070   8.070
   46    HD1  PHE   7           HD1      PHE   7  -2.340   1.580   6.357
   47    HD2  PHE   7           HD2      PHE   7   0.196  -1.803   5.928
   48    HE1  PHE   7           HE1      PHE   7  -3.683   0.815   4.453
   49    HE2  PHE   7           HE2      PHE   7  -1.148  -2.577   4.027
   50    HZ   PHE   7           HZ       PHE   7  -3.089  -1.267   3.283
   51    HA   HYP   8           HA       HYP   8   4.787  -0.452   5.914
   52   1HB   HYP   8          1HB       HYP   8   5.842  -0.347   7.919
   53   2HB   HYP   8          2HB       HYP   8   5.782  -2.090   7.801
   54   1HD   HYP   8          1HD1      HYP   8   3.330   0.701   8.959
   55   2HD   HYP   8          2HD1      HYP   8   2.172  -0.642   9.041
   56    HOD  HYP   8           HD2      HYP   8   4.181  -0.699  10.862
   57    HG   HYP   8           HG       HYP   8   3.836  -2.246   9.116
   58    H    LYS   9           H        LYS   9   2.040  -2.266   6.510
   59    HA   LYS   9           HA       LYS   9   3.003  -4.882   5.785
   60   1HB   LYS   9          2HB       LYS   9   0.164  -3.766   5.518
   61   2HB   LYS   9          1HB       LYS   9   0.613  -5.432   5.332
   62   1HG   LYS   9          2HG       LYS   9  -0.322  -5.111   7.552
   63   2HG   LYS   9          1HG       LYS   9   1.361  -5.564   7.670
   64   1HD   LYS   9          2HD       LYS   9   1.988  -3.215   8.169
   65   2HD   LYS   9          1HD       LYS   9   0.322  -2.703   7.945
   66   1HE   LYS   9          2HE       LYS   9   0.883  -2.980  10.340
   67   2HE   LYS   9          1HE       LYS   9  -0.316  -4.177   9.874
   68   1HZ   LYS   9          1HZ       LYS   9   1.620  -4.992  11.213
   69   2HZ   LYS   9          2HZ       LYS   9   2.584  -4.740   9.837
   70   3HZ   LYS   9          3HZ       LYS   9   1.297  -5.847   9.782
   71    H    SER  10           H        SER  10   1.792  -2.091   3.825
   72    HA   SER  10           HA       SER  10   2.014  -3.803   1.414
   73   1HB   SER  10          2HB       SER  10   1.131  -0.915   1.815
   74   2HB   SER  10          1HB       SER  10   1.082  -1.774   0.263
   75    HG   SER  10           HG       SER  10  -0.624  -1.895   2.279
   76    H    CYS  11           H        CYS  11   3.669  -1.320   3.127
   77    HA   CYS  11           HA       CYS  11   5.376  -0.044   1.469
   78   1HB   CYS  11          2HB       CYS  11   5.212   0.198   3.857
   79   2HB   CYS  11          1HB       CYS  11   6.002  -1.328   4.103
   80    H    ARG  12           H        ARG  12   5.855  -3.414   2.344
   81    HA   ARG  12           HA       ARG  12   8.499  -3.587   1.128
   82   1HB   ARG  12          2HB       ARG  12   7.879  -4.931   3.090
   83   2HB   ARG  12          1HB       ARG  12   6.594  -5.702   2.192
   84   1HG   ARG  12          2HG       ARG  12   8.543  -7.193   2.379
   85   2HG   ARG  12          1HG       ARG  12   8.243  -6.799   0.704
   86   1HD   ARG  12          2HD       ARG  12  10.090  -5.094   0.786
   87   2HD   ARG  12          1HD       ARG  12  10.346  -5.467   2.485
   88    HE   ARG  12           HE       ARG  12  11.461  -7.426   1.851
   89   1HH1  ARG  12          1HH1      ARG  12   9.649  -6.171  -0.815
   90   2HH1  ARG  12          2HH1      ARG  12  10.316  -7.293  -1.951
   91   1HH2  ARG  12          1HH2      ARG  12  12.325  -8.856   0.436
   92   2HH2  ARG  12          2HH2      ARG  12  11.856  -8.836  -1.232
   93    H    SER  13           H        SER  13   5.293  -4.015  -0.036
   94    HA   SER  13           HA       SER  13   5.597  -5.849  -2.122
   95   1HB   SER  13          2HB       SER  13   3.780  -3.392  -1.979
   96   2HB   SER  13          1HB       SER  13   3.561  -4.782  -3.045
   97    HG   SER  13           HG       SER  13   2.987  -5.975  -1.422
   98    H    ARG  14           H        ARG  14   5.681  -5.536  -4.371
   99    HA   ARG  14           HA       ARG  14   7.883  -3.896  -5.243
  100   1HB   ARG  14          2HB       ARG  14   7.272  -6.096  -6.264
  101   2HB   ARG  14          1HB       ARG  14   5.779  -5.402  -6.868
  102   1HG   ARG  14          2HG       ARG  14   7.065  -3.789  -8.257
  103   2HG   ARG  14          1HG       ARG  14   8.572  -4.417  -7.619
  104   1HD   ARG  14          2HD       ARG  14   6.522  -6.010  -9.242
  105   2HD   ARG  14          1HD       ARG  14   8.057  -5.413  -9.857
  106    HE   ARG  14           HE       ARG  14   7.669  -7.769  -8.216
  107   1HH1  ARG  14          1HH1      ARG  14   9.881  -5.211  -8.982
  108   2HH1  ARG  14          2HH1      ARG  14  11.274  -6.129  -8.521
  109   1HH2  ARG  14          1HH2      ARG  14   9.417  -8.943  -7.628
  110   2HH2  ARG  14          2HH2      ARG  14  11.010  -8.269  -7.744
  111    H    GLN  15           H        GLN  15   4.415  -3.631  -5.285
  112    HA   GLN  15           HA       GLN  15   4.158  -1.383  -7.056
  113   1HB   GLN  15          2HB       GLN  15   2.263  -2.885  -6.419
  114   2HB   GLN  15          1HB       GLN  15   2.369  -2.317  -4.765
  115   1HG   GLN  15          2HG       GLN  15   1.812   0.005  -5.529
  116   2HG   GLN  15          1HG       GLN  15   1.704  -0.575  -7.187
  117   1HE2  GLN  15          1HE2      GLN  15   0.337  -1.214  -3.926
  118   2HE2  GLN  15          2HE2      GLN  15  -1.202  -1.656  -4.487
  119    H    CYS  16           H        CYS  16   4.631  -1.790  -3.631
  120    HA   CYS  16           HA       CYS  16   4.552   1.047  -2.990
  121   1HB   CYS  16          2HB       CYS  16   5.324  -1.325  -1.340
  122   2HB   CYS  16          1HB       CYS  16   5.153   0.287  -0.754
  123    H    LYS  17           H        LYS  17   6.965  -1.183  -3.873
  124    HA   LYS  17           HA       LYS  17   9.256  -0.263  -2.592
  125   1HB   LYS  17          2HB       LYS  17   9.029  -2.288  -4.116
  126   2HB   LYS  17          1HB       LYS  17   9.063  -1.217  -5.476
  127   1HG   LYS  17          2HG       LYS  17  11.279  -2.164  -5.132
  128   2HG   LYS  17          1HG       LYS  17  11.310  -0.430  -4.939
  129   1HD   LYS  17          2HD       LYS  17  12.684  -1.492  -3.211
  130   2HD   LYS  17          1HD       LYS  17  11.332  -0.703  -2.448
  131   1HE   LYS  17          2HE       LYS  17  11.493  -3.698  -3.036
  132   2HE   LYS  17          1HE       LYS  17  11.809  -2.967  -1.474
  133   1HZ   LYS  17          1HZ       LYS  17   9.312  -3.576  -2.738
  134   2HZ   LYS  17          2HZ       LYS  17   9.364  -2.014  -2.073
  135   3HZ   LYS  17          3HZ       LYS  17   9.686  -3.362  -1.097
  136    HA   HYP  18           HA       HYP  18  10.035   3.171  -5.824
  137   1HB   HYP  18          1HB       HYP  18   9.179   2.508  -7.834
  138   2HB   HYP  18          2HB       HYP  18   8.205   3.936  -7.572
  139   1HD   HYP  18          1HD1      HYP  18   7.893   0.171  -6.446
  140   2HD   HYP  18          2HD1      HYP  18   6.697   0.907  -5.364
  141    HOD  HYP  18           HD2      HYP  18   6.201   0.837  -8.096
  142    HG   HYP  18           HG       HYP  18   6.389   2.714  -6.720
  143    H    HIS  19           H        HIS  19   7.655   3.047  -3.534
  144    HA   HIS  19           HA       HIS  19   6.679   5.784  -3.716
  145   1HB   HIS  19          2HB       HIS  19   6.589   3.771  -1.428
  146   2HB   HIS  19          1HB       HIS  19   5.814   5.345  -1.377
  147    HD1  HIS  19           HD1      HIS  19   3.453   4.427  -1.451
  148    HD2  HIS  19           HD2      HIS  19   5.611   3.113  -4.653
  149    HE1  HIS  19           HE1      HIS  19   1.838   3.390  -3.001
  150    H    ARG  20           H        ARG  20   7.201   7.527  -2.455
  151    HA   ARG  20           HA       ARG  20   9.992   7.835  -1.807
  152   1HB   ARG  20          2HB       ARG  20   7.588   9.615  -1.221
  153   2HB   ARG  20          1HB       ARG  20   9.242  10.093  -0.918
  154   1HG   ARG  20          2HG       ARG  20   8.495  11.050  -3.038
  155   2HG   ARG  20          1HG       ARG  20   9.769   9.892  -3.334
  156   1HD   ARG  20          2HD       ARG  20   8.137   8.221  -4.121
  157   2HD   ARG  20          1HD       ARG  20   6.793   9.288  -3.728
  158    HE   ARG  20           HE       ARG  20   8.616   9.474  -6.015
  159   1HH1  ARG  20          1HH1      ARG  20   6.370  11.161  -3.980
  160   2HH1  ARG  20          2HH1      ARG  20   6.026  12.366  -5.174
  161   1HH2  ARG  20          1HH2      ARG  20   8.195  10.988  -7.531
  162   2HH2  ARG  20          2HH2      ARG  20   7.075  12.270  -7.213
  163    H    CYS  21           H        CYS  21   7.346   6.646  -0.064
  164    HA   CYS  21           HA       CYS  21   8.551   7.163   2.597
  165   1HB   CYS  21          2HB       CYS  21   6.050   5.593   1.928
  166   2HB   CYS  21          1HB       CYS  21   6.523   6.166   3.498
  167    H    CY3  22           H        CY3  22   8.353   4.774   0.185
  168    HA   CY3  22           HA       CY3  22   9.911   2.867   1.801
  169   1HB   CY3  22          1HB       CY3  22   8.310   1.033   1.034
  170   2HB   CY3  22          2HB       CY3  22   7.245   2.283   0.454
  171   1HN1  CY3  22          1H        CY3  22  11.002   4.410  -0.007
  172   2HN1  CY3  22          2H        CY3  22  11.284   3.621  -1.475
  Start of MODEL   19
    1    HN   PCA   1           HN       GLP   1  -7.013   7.058   2.370
    2    HA   PCA   1           HA       GLP   1  -5.931   4.988   1.250
    3   1HB   PCA   1          1HB       GLP   1  -5.330   5.565  -0.866
    4   2HB   PCA   1          2HB       GLP   1  -3.805   6.066  -0.186
    5   1HG   PCA   1          1HG       GLP   1  -5.465   7.809  -1.495
    6   2HG   PCA   1          2HG       GLP   1  -4.398   8.333  -0.173
    7    H    ARG   2           H        ARG   2  -4.862   4.087   2.848
    8    HA   ARG   2           HA       ARG   2  -2.435   5.395   3.992
    9   1HB   ARG   2          2HB       ARG   2  -4.684   4.090   5.608
   10   2HB   ARG   2          1HB       ARG   2  -3.194   4.724   6.283
   11   1HG   ARG   2          2HG       ARG   2  -3.790   7.003   5.437
   12   2HG   ARG   2          1HG       ARG   2  -5.298   6.370   4.805
   13   1HD   ARG   2          2HD       ARG   2  -5.996   5.688   7.090
   14   2HD   ARG   2          1HD       ARG   2  -4.505   6.343   7.751
   15    HE   ARG   2           HE       ARG   2  -6.832   7.860   6.896
   16   1HH1  ARG   2          1HH1      ARG   2  -3.392   7.950   7.314
   17   2HH1  ARG   2          2HH1      ARG   2  -3.351   9.672   7.492
   18   1HH2  ARG   2          1HH2      ARG   2  -6.800  10.031   7.115
   19   2HH2  ARG   2          2HH2      ARG   2  -5.307  10.869   7.374
   20    H    LEU   3           H        LEU   3  -2.338   3.567   2.068
   21    HA   LEU   3           HA       LEU   3  -1.839   0.901   3.251
   22   1HB   LEU   3          2HB       LEU   3  -1.514   0.268   0.750
   23   2HB   LEU   3          1HB       LEU   3  -3.109   0.662   1.292
   24    HG   LEU   3           HG       LEU   3  -2.483   1.510  -1.015
   25   1HD1  LEU   3          1HD1      LEU   3  -3.489   3.663   0.914
   26   2HD1  LEU   3          2HD1      LEU   3  -4.441   2.447   0.103
   27   3HD1  LEU   3          3HD1      LEU   3  -3.615   3.684  -0.821
   28   1HD2  LEU   3          1HD2      LEU   3  -0.224   2.370  -0.660
   29   2HD2  LEU   3          2HD2      LEU   3  -0.827   3.568   0.480
   30   3HD2  LEU   3          3HD2      LEU   3  -1.268   3.649  -1.216
   31    H    CYS   4           H        CYS   4   0.120   1.200   0.605
   32    HA   CYS   4           HA       CYS   4   2.579   0.647   1.515
   33   1HB   CYS   4          2HB       CYS   4   2.337   2.936  -0.432
   34   2HB   CYS   4          1HB       CYS   4   3.584   1.798  -0.247
   35    H    CYS   5           H        CYS   5   1.343   3.948   1.471
   36    HA   CYS   5           HA       CYS   5   3.709   4.955   2.876
   37   1HB   CYS   5          2HB       CYS   5   2.418   6.233   1.103
   38   2HB   CYS   5          1HB       CYS   5   1.139   6.440   2.274
   39    H    GLY   6           H        GLY   6   0.364   4.267   3.685
   40   1HA   GLY   6          2HA       GLY   6   0.322   5.499   6.265
   41   2HA   GLY   6          1HA       GLY   6  -0.782   4.256   5.715
   42    H    PHE   7           H        PHE   7   1.257   2.251   5.270
   43    HA   PHE   7           HA       PHE   7   2.648   1.841   7.782
   44   1HB   PHE   7          2HB       PHE   7   1.327  -0.207   8.440
   45   2HB   PHE   7          1HB       PHE   7   0.400   1.262   8.514
   46    HD1  PHE   7           HD1      PHE   7   1.098  -1.581   6.133
   47    HD2  PHE   7           HD2      PHE   7  -1.699   1.326   7.502
   48    HE1  PHE   7           HE1      PHE   7  -0.626  -2.579   4.727
   49    HE2  PHE   7           HE2      PHE   7  -3.423   0.323   6.079
   50    HZ   PHE   7           HZ       PHE   7  -2.893  -1.630   4.685
   51    HA   HYP   8           HA       HYP   8   5.405  -0.298   5.374
   52   1HB   HYP   8          1HB       HYP   8   6.804  -0.252   7.144
   53   2HB   HYP   8          2HB       HYP   8   6.625  -1.989   7.083
   54   1HD   HYP   8          1HD1      HYP   8   4.524   0.939   8.590
   55   2HD   HYP   8          2HD1      HYP   8   3.371  -0.369   8.907
   56    HOD  HYP   8           HD2      HYP   8   6.646   0.211   9.271
   57    HG   HYP   8           HG       HYP   8   4.968  -2.015   8.740
   58    H    LYS   9           H        LYS   9   2.916  -2.284   6.742
   59    HA   LYS   9           HA       LYS   9   3.722  -4.788   5.629
   60   1HB   LYS   9          2HB       LYS   9   0.948  -3.696   6.291
   61   2HB   LYS   9          1HB       LYS   9   1.184  -5.300   5.652
   62   1HG   LYS   9          2HG       LYS   9   1.033  -5.419   8.089
   63   2HG   LYS   9          1HG       LYS   9   2.615  -5.910   7.557
   64   1HD   LYS   9          2HD       LYS   9   2.801  -4.561   9.573
   65   2HD   LYS   9          1HD       LYS   9   3.562  -3.720   8.247
   66   1HE   LYS   9          2HE       LYS   9   2.172  -2.187   9.613
   67   2HE   LYS   9          1HE       LYS   9   1.510  -2.313   7.996
   68   1HZ   LYS   9          1HZ       LYS   9   0.572  -3.845  10.346
   69   2HZ   LYS   9          2HZ       LYS   9  -0.097  -3.895   8.785
   70   3HZ   LYS   9          3HZ       LYS   9  -0.185  -2.467   9.702
   71    H    SER  10           H        SER  10   2.047  -1.975   4.173
   72    HA   SER  10           HA       SER  10   1.495  -3.447   1.725
   73   1HB   SER  10          2HB       SER  10   1.411  -0.533   2.546
   74   2HB   SER  10          1HB       SER  10   0.898  -1.072   0.925
   75    HG   SER  10           HG       SER  10  -0.553  -2.468   1.985
   76    H    CYS  11           H        CYS  11   4.074  -1.422   3.028
   77    HA   CYS  11           HA       CYS  11   5.490  -0.863   0.633
   78   1HB   CYS  11          2HB       CYS  11   6.616  -1.302   3.396
   79   2HB   CYS  11          1HB       CYS  11   7.535  -0.706   2.055
   80    H    ARG  12           H        ARG  12   4.951  -3.895   1.942
   81    HA   ARG  12           HA       ARG  12   7.504  -5.111   1.226
   82   1HB   ARG  12          2HB       ARG  12   6.046  -5.988   3.060
   83   2HB   ARG  12          1HB       ARG  12   4.784  -6.326   1.902
   84   1HG   ARG  12          2HG       ARG  12   6.026  -8.382   2.501
   85   2HG   ARG  12          1HG       ARG  12   6.188  -8.040   0.799
   86   1HD   ARG  12          2HD       ARG  12   8.384  -8.688   1.800
   87   2HD   ARG  12          1HD       ARG  12   8.453  -7.039   1.219
   88    HE   ARG  12           HE       ARG  12   8.629  -6.284   3.439
   89   1HH1  ARG  12          1HH1      ARG  12   7.679  -9.619   3.349
   90   2HH1  ARG  12          2HH1      ARG  12   7.898  -9.840   5.052
   91   1HH2  ARG  12          1HH2      ARG  12   8.908  -6.543   5.589
   92   2HH2  ARG  12          2HH2      ARG  12   8.602  -8.074   6.342
   93    H    SER  13           H        SER  13   4.858  -4.021  -0.456
   94    HA   SER  13           HA       SER  13   4.855  -5.969  -2.639
   95   1HB   SER  13          2HB       SER  13   2.739  -4.789  -2.023
   96   2HB   SER  13          1HB       SER  13   3.494  -3.234  -2.407
   97    HG   SER  13           HG       SER  13   3.521  -5.364  -4.248
   98    H    ARG  14           H        ARG  14   5.699  -5.669  -4.635
   99    HA   ARG  14           HA       ARG  14   8.088  -4.103  -4.917
  100   1HB   ARG  14          2HB       ARG  14   7.610  -6.253  -6.111
  101   2HB   ARG  14          1HB       ARG  14   6.355  -5.457  -7.039
  102   1HG   ARG  14          2HG       ARG  14   8.061  -3.913  -8.026
  103   2HG   ARG  14          1HG       ARG  14   9.317  -4.712  -7.097
  104   1HD   ARG  14          2HD       ARG  14   7.542  -6.047  -9.192
  105   2HD   ARG  14          1HD       ARG  14   9.235  -5.609  -9.413
  106    HE   ARG  14           HE       ARG  14   9.193  -7.220  -7.132
  107   1HH1  ARG  14          1HH1      ARG  14   8.260  -7.502 -10.460
  108   2HH1  ARG  14          2HH1      ARG  14   8.552  -9.208 -10.513
  109   1HH2  ARG  14          1HH2      ARG  14   9.568  -9.374  -7.179
  110   2HH2  ARG  14          2HH2      ARG  14   9.304 -10.286  -8.628
  111    H    GLN  15           H        GLN  15   4.762  -3.591  -5.574
  112    HA   GLN  15           HA       GLN  15   4.983  -1.305  -7.336
  113   1HB   GLN  15          2HB       GLN  15   3.006  -2.833  -7.238
  114   2HB   GLN  15          1HB       GLN  15   2.688  -2.331  -5.597
  115   1HG   GLN  15          2HG       GLN  15   2.580  -0.495  -8.032
  116   2HG   GLN  15          1HG       GLN  15   1.182  -1.212  -7.257
  117   1HE2  GLN  15          1HE2      GLN  15   1.823  -0.773  -4.509
  118   2HE2  GLN  15          2HE2      GLN  15   1.863   0.901  -4.230
  119    H    CYS  16           H        CYS  16   4.671  -1.823  -3.885
  120    HA   CYS  16           HA       CYS  16   4.395   0.999  -3.237
  121   1HB   CYS  16          2HB       CYS  16   4.992  -1.327  -1.447
  122   2HB   CYS  16          1HB       CYS  16   4.701   0.278  -0.926
  123    H    LYS  17           H        LYS  17   7.049  -1.184  -3.566
  124    HA   LYS  17           HA       LYS  17   9.022  -0.098  -1.928
  125   1HB   LYS  17          2HB       LYS  17   9.217  -2.162  -3.251
  126   2HB   LYS  17          1HB       LYS  17   9.256  -1.284  -4.745
  127   1HG   LYS  17          2HG       LYS  17  11.381  -1.146  -2.580
  128   2HG   LYS  17          1HG       LYS  17  11.486  -2.127  -4.023
  129   1HD   LYS  17          2HD       LYS  17  11.416  -0.005  -5.415
  130   2HD   LYS  17          1HD       LYS  17  11.486   0.929  -3.931
  131   1HE   LYS  17          2HE       LYS  17  13.604  -1.054  -4.758
  132   2HE   LYS  17          1HE       LYS  17  13.729   0.696  -4.851
  133   1HZ   LYS  17          1HZ       LYS  17  13.196   0.643  -2.384
  134   2HZ   LYS  17          2HZ       LYS  17  14.748   0.154  -2.871
  135   3HZ   LYS  17          3HZ       LYS  17  13.579  -1.009  -2.457
  136    HA   HYP  18           HA       HYP  18  10.322   3.051  -5.362
  137   1HB   HYP  18          1HB       HYP  18   9.660   2.451  -7.440
  138   2HB   HYP  18          2HB       HYP  18   8.515   3.755  -7.254
  139   1HD   HYP  18          1HD1      HYP  18   8.729   0.063  -6.171
  140   2HD   HYP  18          2HD1      HYP  18   7.225   0.406  -5.311
  141    HOD  HYP  18           HD2      HYP  18   7.100   0.342  -7.906
  142    HG   HYP  18           HG       HYP  18   6.796   2.321  -6.531
  143    H    HIS  19           H        HIS  19   7.514   3.063  -3.490
  144    HA   HIS  19           HA       HIS  19   6.756   5.823  -3.771
  145   1HB   HIS  19          2HB       HIS  19   6.323   3.893  -1.441
  146   2HB   HIS  19          1HB       HIS  19   5.555   5.460  -1.582
  147    HD1  HIS  19           HD1      HIS  19   3.239   4.375  -1.784
  148    HD2  HIS  19           HD2      HIS  19   5.703   3.183  -4.806
  149    HE1  HIS  19           HE1      HIS  19   1.806   3.266  -3.456
  150    H    ARG  20           H        ARG  20   7.272   7.572  -2.632
  151    HA   ARG  20           HA       ARG  20   9.932   7.750  -1.535
  152   1HB   ARG  20          2HB       ARG  20   7.607   9.728  -1.468
  153   2HB   ARG  20          1HB       ARG  20   9.232  10.119  -0.959
  154   1HG   ARG  20          2HG       ARG  20   8.841  10.962  -3.224
  155   2HG   ARG  20          1HG       ARG  20  10.076   9.727  -3.255
  156   1HD   ARG  20          2HD       ARG  20   8.493   8.087  -4.160
  157   2HD   ARG  20          1HD       ARG  20   7.154   9.220  -4.012
  158    HE   ARG  20           HE       ARG  20   9.326   9.240  -6.008
  159   1HH1  ARG  20          1HH1      ARG  20   6.691  10.958  -4.537
  160   2HH1  ARG  20          2HH1      ARG  20   6.512  12.041  -5.876
  161   1HH2  ARG  20          1HH2      ARG  20   9.113  10.604  -7.699
  162   2HH2  ARG  20          2HH2      ARG  20   7.900  11.842  -7.688
  163    H    CYS  21           H        CYS  21   6.931   6.890  -0.263
  164    HA   CYS  21           HA       CYS  21   7.437   7.643   2.528
  165   1HB   CYS  21          2HB       CYS  21   5.397   5.750   1.361
  166   2HB   CYS  21          1HB       CYS  21   5.398   6.389   2.979
  167    H    CY3  22           H        CY3  22   7.849   4.935   0.421
  168    HA   CY3  22           HA       CY3  22   8.854   3.195   2.636
  169   1HB   CY3  22          1HB       CY3  22   8.524   1.347   1.052
  170   2HB   CY3  22          2HB       CY3  22   8.076   2.460  -0.201
  171   1HN1  CY3  22          1H        CY3  22   9.862   5.389   0.403
  172   2HN1  CY3  22          2H        CY3  22  11.381   4.782   0.004
  Start of MODEL   20
    1    HN   PCA   1           HN       GLP   1  -4.497   7.526  -1.418
    2    HA   PCA   1           HA       GLP   1  -5.578   6.616   0.725
    3   1HB   PCA   1          1HB       GLP   1  -6.716   4.739   0.112
    4   2HB   PCA   1          2HB       GLP   1  -5.283   3.885   0.618
    5   1HG   PCA   1          1HG       GLP   1  -6.229   3.702  -1.933
    6   2HG   PCA   1          2HG       GLP   1  -4.486   3.636  -1.585
    7    H    ARG   2           H        ARG   2  -4.523   5.832   2.577
    8    HA   ARG   2           HA       ARG   2  -1.590   6.097   2.476
    9   1HB   ARG   2          2HB       ARG   2  -1.827   6.248   4.968
   10   2HB   ARG   2          1HB       ARG   2  -2.887   7.359   4.146
   11   1HG   ARG   2          2HG       ARG   2  -4.808   5.817   4.464
   12   2HG   ARG   2          1HG       ARG   2  -3.778   4.662   5.288
   13   1HD   ARG   2          2HD       ARG   2  -3.241   6.387   7.018
   14   2HD   ARG   2          1HD       ARG   2  -4.331   7.513   6.218
   15    HE   ARG   2           HE       ARG   2  -5.095   5.265   7.894
   16   1HH1  ARG   2          1HH1      ARG   2  -6.072   7.312   5.272
   17   2HH1  ARG   2          2HH1      ARG   2  -7.761   7.053   5.557
   18   1HH2  ARG   2          1HH2      ARG   2  -7.220   4.924   8.266
   19   2HH2  ARG   2          2HH2      ARG   2  -8.422   5.682   7.275
   20    H    LEU   3           H        LEU   3  -1.918   3.994   1.152
   21    HA   LEU   3           HA       LEU   3  -2.162   1.516   2.644
   22   1HB   LEU   3          2HB       LEU   3  -2.912   1.823   0.272
   23   2HB   LEU   3          1HB       LEU   3  -1.270   2.140  -0.218
   24    HG   LEU   3           HG       LEU   3  -0.651  -0.220   0.449
   25   1HD1  LEU   3          1HD1      LEU   3  -2.424  -0.590   2.154
   26   2HD1  LEU   3          2HD1      LEU   3  -2.470  -1.836   0.923
   27   3HD1  LEU   3          3HD1      LEU   3  -3.649  -0.538   0.896
   28   1HD2  LEU   3          1HD2      LEU   3  -2.960  -0.002  -1.515
   29   2HD2  LEU   3          2HD2      LEU   3  -1.800  -1.319  -1.441
   30   3HD2  LEU   3          3HD2      LEU   3  -1.268   0.294  -1.886
   31    H    CYS   4           H        CYS   4   0.383   1.454   0.457
   32    HA   CYS   4           HA       CYS   4   2.369   0.323   1.970
   33   1HB   CYS   4          2HB       CYS   4   2.862   2.319  -0.211
   34   2HB   CYS   4          1HB       CYS   4   3.913   1.052   0.303
   35    H    CYS   5           H        CYS   5   2.158   3.718   1.201
   36    HA   CYS   5           HA       CYS   5   4.403   4.435   2.908
   37   1HB   CYS   5          2HB       CYS   5   3.658   5.461   0.674
   38   2HB   CYS   5          1HB       CYS   5   2.395   6.258   1.557
   39    H    GLY   6           H        GLY   6   1.083   4.040   3.410
   40   1HA   GLY   6          2HA       GLY   6   0.910   5.889   5.704
   41   2HA   GLY   6          1HA       GLY   6  -0.363   4.827   5.120
   42    H    PHE   7           H        PHE   7   1.320   2.494   5.030
   43    HA   PHE   7           HA       PHE   7   2.288   1.990   7.704
   44   1HB   PHE   7          2HB       PHE   7   0.554   0.180   8.194
   45   2HB   PHE   7          1HB       PHE   7  -0.045   1.819   8.245
   46    HD1  PHE   7           HD1      PHE   7  -1.985   2.343   7.058
   47    HD2  PHE   7           HD2      PHE   7   0.257  -1.062   5.850
   48    HE1  PHE   7           HE1      PHE   7  -3.733   1.761   5.443
   49    HE2  PHE   7           HE2      PHE   7  -1.493  -1.642   4.232
   50    HZ   PHE   7           HZ       PHE   7  -3.492  -0.233   4.027
   51    HA   HYP   8           HA       HYP   8   4.913  -0.648   5.687
   52   1HB   HYP   8          1HB       HYP   8   6.184  -0.528   7.567
   53   2HB   HYP   8          2HB       HYP   8   5.828  -2.236   7.662
   54   1HD   HYP   8          1HD1      HYP   8   4.013   1.043   8.671
   55   2HD   HYP   8          2HD1      HYP   8   2.661  -0.050   9.034
   56    HOD  HYP   8           HD2      HYP   8   4.792  -0.219  10.633
   57    HG   HYP   8           HG       HYP   8   4.022  -1.918   9.135
   58    H    LYS   9           H        LYS   9   1.990  -1.831   6.682
   59    HA   LYS   9           HA       LYS   9   2.250  -4.647   6.369
   60   1HB   LYS   9          2HB       LYS   9  -0.206  -3.014   5.580
   61   2HB   LYS   9          1HB       LYS   9  -0.149  -4.692   6.038
   62   1HG   LYS   9          2HG       LYS   9   0.548  -4.138   8.323
   63   2HG   LYS   9          1HG       LYS   9   0.586  -2.427   7.931
   64   1HD   LYS   9          2HD       LYS   9  -1.866  -2.543   7.355
   65   2HD   LYS   9          1HD       LYS   9  -1.875  -4.229   7.838
   66   1HE   LYS   9          2HE       LYS   9  -2.683  -2.802   9.687
   67   2HE   LYS   9          1HE       LYS   9  -1.169  -3.567  10.144
   68   1HZ   LYS   9          1HZ       LYS   9   0.006  -1.604   9.812
   69   2HZ   LYS   9          2HZ       LYS   9  -1.416  -1.115  10.602
   70   3HZ   LYS   9          3HZ       LYS   9  -1.249  -0.879   8.929
   71    H    SER  10           H        SER  10   1.651  -2.006   3.997
   72    HA   SER  10           HA       SER  10   1.688  -4.050   1.837
   73   1HB   SER  10          2HB       SER  10   1.020  -1.084   1.857
   74   2HB   SER  10          1HB       SER  10   0.933  -2.113   0.417
   75    HG   SER  10           HG       SER  10  -0.327  -2.548   2.921
   76    H    CYS  11           H        CYS  11   3.555  -1.420   3.069
   77    HA   CYS  11           HA       CYS  11   5.344  -0.568   1.291
   78   1HB   CYS  11          2HB       CYS  11   5.296   0.022   3.593
   79   2HB   CYS  11          1HB       CYS  11   5.890  -1.549   4.046
   80    H    ARG  12           H        ARG  12   5.509  -3.890   2.353
   81    HA   ARG  12           HA       ARG  12   8.220  -4.335   1.363
   82   1HB   ARG  12          2HB       ARG  12   7.217  -5.517   3.309
   83   2HB   ARG  12          1HB       ARG  12   6.044  -6.263   2.247
   84   1HG   ARG  12          2HG       ARG  12   7.889  -7.481   1.063
   85   2HG   ARG  12          1HG       ARG  12   9.068  -6.682   2.089
   86   1HD   ARG  12          2HD       ARG  12   8.546  -8.962   2.924
   87   2HD   ARG  12          1HD       ARG  12   7.964  -7.766   4.080
   88    HE   ARG  12           HE       ARG  12   5.901  -8.378   2.177
   89   1HH1  ARG  12          1HH1      ARG  12   7.592  -9.663   4.915
   90   2HH1  ARG  12          2HH1      ARG  12   6.266 -10.663   5.407
   91   1HH2  ARG  12          1HH2      ARG  12   4.210  -9.634   2.783
   92   2HH2  ARG  12          2HH2      ARG  12   4.323 -10.647   4.185
   93    H    SER  13           H        SER  13   5.497  -3.786  -0.339
   94    HA   SER  13           HA       SER  13   5.808  -5.915  -2.351
   95   1HB   SER  13          2HB       SER  13   3.523  -5.185  -1.738
   96   2HB   SER  13          1HB       SER  13   3.895  -3.541  -2.269
   97    HG   SER  13           HG       SER  13   4.441  -5.653  -4.011
   98    H    ARG  14           H        ARG  14   6.094  -5.537  -4.529
   99    HA   ARG  14           HA       ARG  14   8.266  -3.762  -5.206
  100   1HB   ARG  14          2HB       ARG  14   7.876  -5.966  -6.322
  101   2HB   ARG  14          1HB       ARG  14   6.357  -5.377  -6.970
  102   1HG   ARG  14          2HG       ARG  14   7.577  -3.647  -8.284
  103   2HG   ARG  14          1HG       ARG  14   9.103  -4.199  -7.611
  104   1HD   ARG  14          2HD       ARG  14   8.762  -6.427  -8.636
  105   2HD   ARG  14          1HD       ARG  14   7.202  -5.928  -9.265
  106    HE   ARG  14           HE       ARG  14   9.852  -4.800 -10.097
  107   1HH1  ARG  14          1HH1      ARG  14   6.470  -5.371 -10.749
  108   2HH1  ARG  14          2HH1      ARG  14   6.595  -4.777 -12.365
  109   1HH2  ARG  14          1HH2      ARG  14   9.987  -4.055 -12.126
  110   2HH2  ARG  14          2HH2      ARG  14   8.594  -4.024 -13.156
  111    H    GLN  15           H        GLN  15   4.808  -3.762  -5.476
  112    HA   GLN  15           HA       GLN  15   4.487  -1.456  -7.168
  113   1HB   GLN  15          2HB       GLN  15   2.706  -3.168  -6.770
  114   2HB   GLN  15          1HB       GLN  15   2.616  -2.686  -5.087
  115   1HG   GLN  15          2HG       GLN  15   1.877  -0.393  -5.782
  116   2HG   GLN  15          1HG       GLN  15   1.984  -0.879  -7.472
  117   1HE2  GLN  15          1HE2      GLN  15   0.386  -1.825  -4.393
  118   2HE2  GLN  15          2HE2      GLN  15  -1.033  -2.397  -5.128
  119    H    CYS  16           H        CYS  16   5.118  -2.004  -3.833
  120    HA   CYS  16           HA       CYS  16   4.538   0.729  -2.970
  121   1HB   CYS  16          2HB       CYS  16   5.751  -1.587  -1.486
  122   2HB   CYS  16          1HB       CYS  16   5.379  -0.045  -0.799
  123    H    LYS  17           H        LYS  17   7.222  -1.022  -4.150
  124    HA   LYS  17           HA       LYS  17   9.409   0.140  -2.891
  125   1HB   LYS  17          2HB       LYS  17   9.569  -1.716  -4.493
  126   2HB   LYS  17          1HB       LYS  17   9.153  -0.663  -5.821
  127   1HG   LYS  17          2HG       LYS  17  11.565  -1.034  -5.780
  128   2HG   LYS  17          1HG       LYS  17  11.236   0.654  -5.457
  129   1HD   LYS  17          2HD       LYS  17  11.522   0.233  -2.997
  130   2HD   LYS  17          1HD       LYS  17  11.831  -1.462  -3.328
  131   1HE   LYS  17          2HE       LYS  17  13.515   0.874  -4.336
  132   2HE   LYS  17          1HE       LYS  17  13.943  -0.197  -3.011
  133   1HZ   LYS  17          1HZ       LYS  17  13.773  -0.799  -5.882
  134   2HZ   LYS  17          2HZ       LYS  17  13.645  -2.041  -4.730
  135   3HZ   LYS  17          3HZ       LYS  17  15.048  -1.086  -4.796
  136    HA   HYP  18           HA       HYP  18   9.462   3.865  -5.906
  137   1HB   HYP  18          1HB       HYP  18   8.534   3.264  -7.897
  138   2HB   HYP  18          2HB       HYP  18   7.375   4.486  -7.433
  139   1HD   HYP  18          1HD1      HYP  18   7.756   0.641  -6.624
  140   2HD   HYP  18          2HD1      HYP  18   6.528   1.087  -5.427
  141    HOD  HYP  18           HD2      HYP  18   7.241   1.453  -8.583
  142    HG   HYP  18           HG       HYP  18   5.849   2.920  -6.590
  143    H    HIS  19           H        HIS  19   7.488   3.292  -3.389
  144    HA   HIS  19           HA       HIS  19   6.116   5.883  -3.282
  145   1HB   HIS  19          2HB       HIS  19   6.397   3.647  -1.234
  146   2HB   HIS  19          1HB       HIS  19   5.449   5.102  -0.971
  147    HD1  HIS  19           HD1      HIS  19   3.138   4.200  -1.205
  148    HD2  HIS  19           HD2      HIS  19   5.421   2.944  -4.346
  149    HE1  HIS  19           HE1      HIS  19   1.605   3.076  -2.776
  150    H    ARG  20           H        ARG  20   6.483   7.498  -1.822
  151    HA   ARG  20           HA       ARG  20   9.201   8.250  -1.400
  152   1HB   ARG  20          2HB       ARG  20   6.638   9.355  -0.179
  153   2HB   ARG  20          1HB       ARG  20   8.198  10.125  -0.026
  154   1HG   ARG  20          2HG       ARG  20   6.916  11.216  -1.807
  155   2HG   ARG  20          1HG       ARG  20   8.318  10.427  -2.490
  156   1HD   ARG  20          2HD       ARG  20   6.932   8.582  -3.339
  157   2HD   ARG  20          1HD       ARG  20   5.500   9.247  -2.547
  158    HE   ARG  20           HE       ARG  20   6.547  11.266  -4.207
  159   1HH1  ARG  20          1HH1      ARG  20   5.289   8.047  -4.498
  160   2HH1  ARG  20          2HH1      ARG  20   4.675   8.309  -6.095
  161   1HH2  ARG  20          1HH2      ARG  20   5.776  11.616  -6.236
  162   2HH2  ARG  20          2HH2      ARG  20   4.955  10.354  -7.093
  163    H    CYS  21           H        CYS  21   7.046   6.404   0.510
  164    HA   CYS  21           HA       CYS  21   8.698   6.677   2.965
  165   1HB   CYS  21          2HB       CYS  21   6.230   5.055   2.475
  166   2HB   CYS  21          1HB       CYS  21   6.992   5.244   4.019
  167    H    CY3  22           H        CY3  22   8.257   4.538   0.312
  168    HA   CY3  22           HA       CY3  22  10.102   2.593   1.585
  169   1HB   CY3  22          1HB       CY3  22   8.556   0.745   0.811
  170   2HB   CY3  22          2HB       CY3  22   7.399   1.964   0.337
  171   1HN1  CY3  22          1H        CY3  22  10.580   4.583  -0.386
  172   2HN1  CY3  22          2H        CY3  22  10.997   3.803  -1.827