*HEADER    NEUROPEPTIDE                            19-SEP-03   1R02              
*TITLE     SOLUTION STRUCTURE OF HUMAN OREXIN-A:REGULATOR OF APPETITE            
*TITLE    2 AND WAKEFULNESS                                                      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: OREXIN-A;                                                  
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: HYPOCRETIN-1;                                               
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SYNTHETIC PEPTIDE IS NATURALLY FOUND IN               
*SOURCE   4 HOMO SAPIENS                                                         
*KEYWDS    TURN, HELIX-LOOP-HELIX                                                
*EXPDTA    NMR                                                                   
*AUTHOR    H.-Y.KIM, E.HONG, J.-I.KIM, W.LEE                                     
*REVDAT   1   19-SEP-04 1R02    0                                                


!orexin A dihed table 
assign (resid 4 and name c) (resid 5 and name n)  
       (resid 5 and name ca) (resid 5 and name c) 1.0 -55 45 2
assign (resid 5 and name c) (resid 6 and name n)
       (resid 6 and name ca) (resid 6 and name c) 1.0 -55 45 2 
assign (resid 9  and name c) (resid 10 and name n)
       (resid 10 and name ca) (resid 10 and name c) 1.0 -55 45 2
assign (resid 13 and name c) (resid 14 and name n)
       (resid 14 and name ca) (resid 14 and name c) 1.0 -55 45 2
assign (resid 14 and name c) (resid 15  and name n)
       (resid 15 and name ca) (resid 15  and name c) 1.0 -55 45 2
assign (resid 15 and name c) (resid 16 and name n)
       (resid 16 and name ca) (resid 16 and name c) 1.0 -55 45 2
assign (resid 16 and name c) (resid 17 and name n)
       (resid 17 and name ca) (resid 17 and name c) 1.0 -55 45 2
assign (resid 17 and name c) (resid 18 and name n)
       (resid 18  and name ca) (resid 18 and name c) 1.0 -55 45 2
assign (resid 18 and name c) (resid 19 and name n)
       (resid 19 and name ca) (resid 19 and name c) 1.0 -55 45 2
assign (resid 19 and name c) (resid 20 and name n)
       (resid 20 and name ca) (resid 20 and name c) 1.0 -55 45 2
assign (resid 20 and name c) (resid 21 and name n)
       (resid 21 and name ca) (resid 21 and name c) 1.0 -55 45 2
assign (resid 23 and name c) (resid 24 and name n)
       (resid 24 and name ca) (resid 24 and name c) 1.0 -55 45 2
assign (resid 24 and name c) (resid 25 and name n)
       (resid 25 and name ca) (resid 25 and name c) 1.0 -55 45 2
assign (resid 25 and name c) (resid 26 and name n)
       (resid 26 and name ca) (resid 26 and name c) 1.0 -55 45 2
assign (resid 26 and name c) (resid 27 and name n)
       (resid 27 and name ca) (resid 27 and name c) 1.0 -55 45 2
assign (resid 27 and name c) (resid 28 and name n)
       (resid 28 and name ca) (resid 28 and name c) 1.0 -55 45 2

! H-bond constraint
assign (resid 6 and name O)  (resid 10 and name N) 3.0 0.7 0.5
assign (resid 13 and name O)  (resid 17 and name N) 3.0 0.7 0.5
assign (resid 14 and name O)  (resid 18 and name N) 3.0 0.7 0.5 
assign (resid 15 and name O)  (resid 19 and name N) 3.0 0.7 0.5
assign (resid 16 and name O)  (resid 20 and name N) 3.0 0.7 0.5
assign (resid 17 and name O) (resid 21 and name N) 3.0 0.7 0.5
assign (resid 28 and name O)  (resid 32 and name N) 3.0 0.7 0.5

assign (resid 6 and name O) (resid 10 and name HN) 2.0 0.7 0.5 
assign (resid 13 and name O) (resid 17 and name HN) 2.0 0.7 0.5
assign (resid 14 and name O) (resid 18 and name HN) 2.0 0.7 0.5
assign (resid 15 and name O) (resid 19 and name HN) 2.0 0.7 0.5
assign (resid 16 and name O) (resid 20 and name HN) 2.0 0.7 0.5
assign (resid 17 and name O) (resid 21 and name HN) 2.0 0.7 0.5
assign (resid 28 and name O)  (resid 32 and name HN) 2.0 0.7 0.5

! noe table
! intra noe (Orexin A 5C H2O)
assign  (resid 2 and name HB*)    (resid 2 and name HA)  4.0 2.2 2.0 
assign  (resid 2 and name HG*)    (resid 2 and name HB*) 3.0 1.2 1.3 
assign  (resid 2 and name HD*)    (resid 2 and name HB*) 3.0 1.2 1.3
assign  (resid 3 and name HA)     (resid 3 and name HN)  3.0 1.2 0.3
assign  (resid 3 and name HB*)    (resid 3 and name HN)  4.0 2.2 2.0
assign  (resid 3 and name HG)     (resid 3 and name HN)  4.0 2.2 1.0
assign  (resid 3 and name HD*)    (resid 3 and name HN)  4.0 2.2 2.0
assign  (resid 4 and name HB*)    (resid 4 and name HA)  4.0 2.2 2.0
assign  (resid 4 and name HG*)    (resid 4 and name HB*) 3.0 1.2 1.3
assign  (resid 4 and name HD*)    (resid 4 and name HB*) 3.0 1.2 1.3
assign  (resid 5 and name HA)     (resid 5 and name HN)  3.0 1.2 0.3
assign  (resid 5 and name HB*)    (resid 5 and name HN)  4.0 2.2 2.0
assign  (resid 6 and name HA)     (resid 6 and name HN)  2.5 0.7 0.2
assign  (resid 6 and name HB*)    (resid 6 and name HN)  3.0 1.2 1.3
assign  (resid 7 and name HA)     (resid 7 and name HN)  2.5 0.7 0.2 
assign  (resid 7 and name HB*)    (resid 7 and name HN)  3.0 1.2 1.3
assign  (resid 8 and name HA)     (resid 8 and name HN)  2.5 0.7 0.2
assign  (resid 8 and name HB*)    (resid 8 and name HN)  4.0 2.2 2.0
assign  (resid 8 and name HG*)    (resid 8 and name HN)  4.0 2.2 2.0
assign  (resid 8 and name HD*)    (resid 8 and name HN)  4.0 2.2 2.0 
assign  (resid 9 and name HA)     (resid 9 and name HN)  2.5 0.7 0.2 
assign  (resid 9 and name HB*)    (resid 9 and name HN)  3.0 1.2 1.3
assign  (resid 9 and name HG*)    (resid 9 and name HN)  4.0 2.2 2.0
assign  (resid 10 and name HA)    (resid 10 and name HN) 2.5 0.7 0.2
assign  (resid 10 and name HA)    (resid 10 and name HB*) 3.0 1.2 1.3
assign  (resid 10 and name HB*)   (resid 10 and name HN) 3.0 1.2 1.3
assign  (resid 10 and name HG*)   (resid 10 and name HN) 3.0 1.2 1.3
assign  (resid 10 and name HD*)   (resid 10 and name HN) 4.0 2.2 2.0
assign  (resid 11 and name HA)    (resid 11 and name HN) 3.0 1.2 0.3
assign  (resid 11 and name HB)    (resid 11 and name HN) 3.0 1.2 0.3
assign  (resid 11 and name HG*)   (resid 11 and name HN) 4.0 2.2 2.0
assign  (resid 12 and name HA)    (resid 12 and name HN) 3.0 1.2 0.3
assign  (resid 12 and name HB*)   (resid 12 and name HN) 4.0 2.2 2.0
assign  (resid 13 and name HA)    (resid 13 and name HN) 3.0 1.2 0.3
assign  (resid 13 and name HB*)   (resid 13 and name HN) 3.0 1.2 1.3
assign  (resid 13 and name HA)    (resid 13 and name HB*) 4.0 2.2 2.0 
assign  (resid 14 and name HA)    (resid 14 and name HN) 3.0 1.2 0.3
assign  (resid 14 and name HB*)   (resid 14 and name HN) 3.0 1.2 1.3
assign  (resid 15 and name HA)    (resid 15 and name HN) 3.0 1.2 0.3
assign  (resid 15 and name HB*)   (resid 15 and name HN) 4.0 2.2 2.0
assign  (resid 15 and name HG*)   (resid 15 and name HN) 4.0 2.2 2.0
assign  (resid 15 and name HD*)   (resid 15 and name HN) 4.0 2.2 2.0
assign  (resid 16 and name HA)    (resid 16 and name HN) 3.0 1.2 0.3
assign  (resid 16 and name HB*)   (resid 16 and name HN) 4.0 2.2 2.0
assign  (resid 16 and name HG*)   (resid 16 and name HN) 4.0 2.2 2.0
assign  (resid 16 and name HD*)   (resid 16 and name HN) 4.0 2.2 2.0
assign  (resid 16 and name HA)    (resid 16 and name HB*) 4.0 2.2 2.0
assign  (resid 17 and name HA)    (resid 17 and name HN) 3.0 1.2 0.3 
assign  (resid 17 and name HB*)   (resid 17 and name HN) 3.0 1.2 1.3
assign  (resid 17 and name HA)    (resid 17 and name HB*) 3.0 1.2 1.3
assign  (resid 18 and name HA)    (resid 18 and name HN) 3.0 1.2 0.3
assign  (resid 18 and name HB*)   (resid 18 and name HN) 3.0 1.2 1.3
assign  (resid 18 and name HG*)   (resid 18 and name HN) 4.0 2.2 2.0
assign  (resid 19 and name HA)    (resid 19 and name HN) 4.0 2.2 1.0 
assign  (resid 19 and name HB*)   (resid 19 and name HN) 4.0 2.2 1.0
assign  (resid 19 and name HG)    (resid 19 and name HN) 4.0 2.2 1.0
assign  (resid 19 and name HD*)   (resid 19 and name HN) 4.0 2.2 2.0
assign  (resid 20 and name HA)    (resid 20 and name HN) 4.0 2.2 1.0
assign  (resid 20 and name HB*)   (resid 20 and name HN) 4.0 2.2 2.0 
assign  (resid 20 and name HG)    (resid 20 and name HN) 4.0 2.2 1.0
assign  (resid 20 and name HD*)   (resid 20 and name HN) 4.0 2.2 2.0
assign  (resid 21 and name HA)    (resid 21 and name HN) 4.0 2.2 1.0 
assign  (resid 21 and name HB*)   (resid 21 and name HN) 4.0 2.2 2.0
assign  (resid 21 and name HA)    (resid 21 and name HB*) 4.0 2.2 2.0 
assign  (resid 22 and name HA*)   (resid 22 and name HN) 3.0 1.2 1.3
assign  (resid 23 and name HA)    (resid 23 and name HN) 3.0 1.2 0.3
assign  (resid 23 and name HB*)   (resid 23 and name HN) 4.0 2.2 2.0
assign  (resid 24 and name HA*)   (resid 24 and name HN) 3.0 1.2 1.3
assign  (resid 25 and name HA)    (resid 25 and name HN) 3.0 1.2 0.3
assign  (resid 25 and name HB*)   (resid 25 and name HN) 3.0 1.2 1.3
assign  (resid 25 and name HA)    (resid 25 and name HB*) 4.0 2.2 2.0
assign  (resid 26 and name HA)    (resid 26 and name HN) 3.0 1.2 0.3 
assign  (resid 26 and name HB*)   (resid 26 and name HN) 4.0 2.2 2.0
assign  (resid 26 and name HA)    (resid 26 and name HB*) 4.0 2.2 2.0
assign  (resid 27 and name HA)    (resid 27 and name HN) 3.0 1.2 0.3 
assign  (resid 27 and name HB*)   (resid 27 and name HN) 4.0 2.2 2.0
assign  (resid 28 and name HA)    (resid 28 and name HN) 3.0 1.2 0.3
assign  (resid 28 and name HB*)   (resid 28 and name HN) 4.0 2.2 2.0
assign  (resid 28 and name HA)    (resid 28 and name HB*) 4.0 2.2 2.0
assign  (resid 29 and name HA*)   (resid 29 and name HN) 3.0 1.2 1.3
assign  (resid 30 and name HA)    (resid 30 and name HN) 3.0 1.2 0.3
assign  (resid 30 and name HB)    (resid 30 and name HN) 3.0 1.2 0.3 
assign  (resid 30 and name HG2*)  (resid 30 and name HN) 4.0 2.2 2.0
assign  (resid 30 and name HG1*)  (resid 30 and name HN) 4.0 2.2 2.0
assign  (resid 30 and name HD*)   (resid 30 and name HN) 4.0 2.2 2.0
assign  (resid 31 and name HA)    (resid 31 and name HN) 3.0 1.2 0.3
assign  (resid 31 and name HB*)   (resid 31 and name HN) 3.0 1.2 1.3
assign  (resid 31 and name HG*)   (resid 31 and name HN) 4.0 2.2 2.0
assign  (resid 31 and name HD*)   (resid 31 and name HN) 4.0 2.2 2.0
assign  (resid 32 and name HA)    (resid 32 and name HN) 3.0 1.2 0.3
assign  (resid 32 and name HB)    (resid 32 and name HN) 3.0 1.2 0.3 
assign  (resid 32 and name HG*)   (resid 32 and name HN) 3.0 1.2 1.3  
assign  (resid 33 and name HA)    (resid 33 and name HN) 3.0 1.2 0.3
assign  (resid 33 and name HB*)   (resid 33 and name HN) 3.0 1.2 1.3
assign  (resid 33 and name HG*)   (resid 33 and name HN) 4.0 2.2 2.0 
!inter noe
! NN noe
assign  (resid 5 and name HN)    (resid 6 and name HN) 4.0 2.2 1.0
assign  (resid 6 and name HN)    (resid 7 and name HN) 4.0 2.2 1.0
assign  (resid 8 and name HN)    (resid 9 and name HN) 4.0 2.2 1.0
assign  (resid 9 and name HN)    (resid 10 and name HN) 4.0 2.2 1.0
assign  (resid 10 and name HN)   (resid 11 and name HN) 4.0 2.2 1.0
assign  (resid 11 and name HN)   (resid 12 and name HN) 4.0 2.2 1.0
assign  (resid 12 and name HN)   (resid 13 and name HN) 4.0 2.2 1.0 
assign  (resid 13 and name HN)   (resid 14 and name HN) 3.0 1.2 0.3
assign  (resid 14 and name HN)   (resid 15 and name HN) 4.0 2.2 1.0 
assign  (resid 15 and name HN)   (resid 16 and name HN) 3.0 1.2 0.3 
assign  (resid 16 and name HN)   (resid 17 and name HN) 3.0 1.2 0.3
assign  (resid 17 and name HN)   (resid 18 and name HN) 3.0 1.2 0.3 
assign  (resid 18 and name HN)   (resid 19 and name HN) 3.0 1.2 0.3
assign  (resid 19 and name HN)   (resid 20 and name HN) 4.0 2.2 1.0
assign  (resid 20 and name HN)   (resid 21 and name HN) 3.0 1.2 0.3 
assign  (resid 21 and name HN)   (resid 22 and name HN) 3.0 1.2 0.3
assign  (resid 23 and name HN)   (resid 24 and name HN) 4.0 2.2 1.0
assign  (resid 24 and name HN)   (resid 25 and name HN) 4.0 2.2 1.0
assign  (resid 25 and name HN)   (resid 26 and name HN) 4.0 2.2 1.0
assign  (resid 26 and name HN)   (resid 27 and name HN) 4.0 2.2 1.0 
assign  (resid 27 and name HN)   (resid 28 and name HN) 3.0 1.2 0.3
assign  (resid 28 and name HN)   (resid 29 and name HN) 3.0 1.2 0.3
assign  (resid 29 and name HN)   (resid 30 and name HN) 3.0 1.2 0.3
assign  (resid 31 and name HN)   (resid 32 and name HN) 4.0 2.2 1.0
assign  (resid 32 and name HN)   (resid 33 and name HN) 4.0 2.2 1.0
assign  (resid 6 and name HN)    (resid 8 and name HN) 4.0 2.2 1.0
assign  (resid 6 and name HN)    (resid 11 and name HN) 4.0 2.2 1.0
assign  (resid 10 and name HN)   (resid 12 and name HN) 4.0 2.2 1.0
assign  (resid 11 and name HN)   (resid 13 and name HN) 4.0 2.2 1.0
assign  (resid 14 and name HN)   (resid 16 and name HN) 4.0 2.2 1.0
assign  (resid 16 and name HN)   (resid 18 and name HN) 4.0 2.2 1.0
assign  (resid 15 and name HN)   (resid 17 and name HN) 4.0 2.2 1.0
assign  (resid 17 and name HN)   (resid 19 and name HN) 4.0 2.2 1.0
assign  (resid 18 and name HN)   (resid 20 and name HN) 4.0 2.2 1.0
assign  (resid 19 and name HN)   (resid 21 and name HN) 4.0 2.2 1.0
assign  (resid 24 and name HN)   (resid 26 and name HN) 4.0 2.2 1.0
assign  (resid 25 and name HN)   (resid 27 and name HN) 4.0 2.2 1.0
assign  (resid 26 and name HN)   (resid 28 and name HN) 4.0 2.2 1.0
assign  (resid 27 and name HN)   (resid 29 and name HN) 4.0 2.2 1.0
assign  (resid 28 and name HN)   (resid 30 and name HN) 4.0 2.2 1.0
assign   (resid 15 and name HA)   (resid 18 and name HN) 4.0 2.2 1.0
assign   (resid 16 and name HA)   (resid 19 and name HN) 4.0 2.2 1.0
assign   (resid 17 and name HA)   (resid 20 and name HN) 4.0 2.2 1.0
assign   (resid 25 and name HA)   (resid 28 and name HN) 4.0 2.2 1.0
assign   (resid 26 and name HA)   (resid 29 and name HN) 4.0 2.2 1.0 
assign   (resid 28 and name HA)   (resid 31 and name HN) 4.0 2.2 1.0 
assign   (resid 27 and name HA)   (resid 30 and name HN) 4.0 2.2 1.0
assign   (resid 28 and name HA)   (resid 32 and name HN) 4.0 2.2 1.0
!BN(i,i+1)
assign  (resid 7 and name HB*)   (resid 8 and name HN)  4.0 2.2 2.0
assign  (resid 9 and name HB*)   (resid 10 and name HN) 4.0 2.2 2.0
assign  (resid 12 and name HB*)  (resid 13 and name HN) 4.0 2.2 2.0
assign  (resid 16 and name HB*)  (resid 17 and name HN) 4.0 2.2 2.0
assign  (resid 17 and name HB*)  (resid 18 and name HN) 3.0 1.2 1.3
assign  (resid 18 and name HB*)  (resid 19 and name HN) 4.0 2.2 2.0 
assign  (resid 19 and name HB*)  (resid 20 and name HN) 4.0 2.2 2.0
assign  (resid 20 and name HB*)  (resid 21 and name HN) 4.0 2.2 2.0
assign  (resid 26 and name HB*)  (resid 27 and name HN) 3.0 1.2 1.3
assign  (resid 28 and name HB*)  (resid 29 and name HN) 3.0 1.2 1.3 
assign  (resid 30 and name HB*)  (resid 31 and name HN) 4.0 2.2 2.0
!sequetial (i-j=1)
assign  (resid 16 and name HG)  (resid 17 and name HN) 4.0 2.2 1.0
assign  (resid 16 and name Hd*)  (resid 17 and name HN) 4.0 2.2 2.0 
assign  (resid 11 and name HG*)  (resid 12 and name HN) 4.0 2.2 2.0
assign  (resid 31 and name HD*)  (resid 32 and name HN) 4.0 2.2 2.0
assign  (resid 20 and name HG)   (resid 21 and name HN) 4.0 2.2 1.0
!AB(i,i+3)
assign  (resid 14 and name HA)   (resid 17 and name HB*) 4.0 2.2 2.0 
assign  (resid 15 and name HA)   (resid 18 and name HB*) 4.0 2.2 2.0
assign  (resid 16 and name HA)   (resid 19 and name HB*) 4.0 2.2 2.0
assign  (resid 17 and name HA)   (resid 20 and name HB*) 4.0 2.2 2.0
assign  (resid 18 and name HA)   (resid 21 and name HB*) 4.0 2.2 2.0
assign  (resid 25 and namd HA)   (resid 28 and name HB*) 4.0 2.2 2.0 
assign  (resid 27 and name HA)   (resid 30 and name HB*) 4.0 2.2 2.0
! a an assign 
assign  (resid 5 and name HA)     (resid 6 and name HN)  4.0 2.2 1.0
assign  (resid 6 and name HA)     (resid 7 and name HN)  3.0 1.2 0.3
assign  (resid 7 and name HA)     (resid 8 and name HN)  3.0 1.2 0.3 
assign  (resid 8 and name HA)     (resid 9 and name HN)  4.0 2.2 1.0
assign  (resid 9 and name HA)     (resid 10 and name HN) 4.0 2.2 1.0
assign  (resid 10 and name HA)    (resid 11 and name HN) 4.0 2.2 1.0
assign  (resid 11 and name HA)    (resid 12 and name HN) 4.0 2.2 1.0
assign  (resid 12 and name HA)    (resid 13 and name HN) 3.0 1.2 0.3
assign  (resid 13 and name HA)    (resid 14 and name HN) 4.0 2.2 1.0
assign  (resid 14 and name HA)    (resid 15 and name HN) 4.0 2.2 1.0
assign  (resid 15 and name HA)    (resid 16 and name HN) 4.0 2.2 1.0
assign  (resid 16 and name HA)    (resid 17 and name HN) 4.0 2.2 1.0
assign  (resid 17 and name HA)    (resid 18 and name HN) 3.0 1.2 0.3 
assign  (resid 18 and name HA)    (resid 19 and name HN) 4.0 2.2 1.0 
assign  (resid 19 and name HA)    (resid 20 and name HN) 4.0 2.2 1.0 
assign  (resid 20 and name HA)    (resid 21 and name HN) 4.0 2.2 1.0
assign  (resid 21 and name HA)    (resid 22 and name HN) 4.0 2.2 1.0
assign  (resid 22 and name HA*)   (resid 23 and name HN) 4.0 2.2 2.0
assign  (resid 23 and name HA)    (resid 24 and name HN) 4.0 2.2 1.0
assign  (resid 24 and name HA*)   (resid 25 and name HN) 4.0 2.2 2.0
assign  (resid 25 and name HA)    (resid 26 and name HN) 4.0 2.2 1.0 
assign  (resid 26 and name HA)    (resid 27 and name HN) 4.0 2.2 1.0
assign  (resid 27 and name HA)    (resid 28 and name HN) 4.0 2.2 1.0
assign  (resid 28 and name HA)    (resid 29 and name HN) 3.0 1.2 1.3
assign  (resid 29 and name HA*)   (resid 30 and name HN) 4.0 2.2 1.0 
assign  (resid 30 and name HA)    (resid 31 and name HN) 4.0 2.2 1.0 
assign  (resid 31 and name HA)    (resid 32 and name HN) 3.0 1.2 0.3
assign  (resid 32 and name HA)    (resid 33 and name HN) 4.0 2.2 1.0
assign  (resid 6 and name HA)     (resid 12 and name HN) 4.0 2.2 1.0 
assign  (resid 7 and name HA)     (resid 9 and name HN) 4.0 2.2 1.0
assign  (resid 11 and name HA)    (resid 12 and name HA) 4.0 2.2 1.0
assign  (resid 24 and name HA*)   (resid 25 and name HA) 4.0 2.2 2.0
assign  (resid 29 and name HA)    (resid 32 and name HN) 4.0 2.2 1.0
assign  (resid 27 and name HA)    (resid 28 and name HA) 4.0 2.2 1.0
assign  (resid 28 and name HA)    (resid 29 and name HA*) 4.0 2.2 2.0
assign  (resid 29 and name HA*)    (resid 30 and name HA) 4.0 2.2 2.0
assign  (resid 30 and name HA)     (resid 31 and name HA) 4.0 2.2 1.0
assign  (resid 22 and name HA*)   (resid 23 and name HA) 4.0 2.2 2.0
assign  (resid 23 and name HA)     (resid 24 and name HA*) 4.0 2.2 2.0



  Entry H atom name         Submitted Coord H atom name
    1   1H    GLN   1           HT1      GLU   1   7.823  21.771   1.239
    2   2H    GLN   1           HT2      GLU   1   6.702  22.105  -0.016
    3   3H    GLN   1           HT3      GLU   1   7.392  20.540   0.130
    4    HA   GLN   1           HA       GLU   1   6.354  20.797   2.521
    5   1HB   GLN   1          HB2       GLU   1   5.397  22.965   2.088
    6   2HB   GLN   1          HB1       GLU   1   4.631  22.391   0.615
    7   1HG   GLN   1          HG2       GLU   1   3.073  22.656   2.510
    8   2HG   GLN   1          HG1       GLU   1   3.119  21.019   1.857
    9    HA   PRO   2           HA       PRO   2   3.307  18.314  -0.523
   10   1HB   PRO   2          HB2       PRO   2   5.300  18.128  -2.734
   11   2HB   PRO   2          HB1       PRO   2   3.536  18.211  -2.811
   12   1HG   PRO   2          HG2       PRO   2   5.017  20.340  -3.405
   13   2HG   PRO   2          HG1       PRO   2   3.497  20.510  -2.506
   14   1HD   PRO   2          HD2       PRO   2   6.311  20.649  -1.521
   15   2HD   PRO   2          HD1       PRO   2   4.883  21.562  -0.997
   16    H    LEU   3           H        LEU   3   6.778  18.104  -0.161
   17    HA   LEU   3           HA       LEU   3   8.166  16.399   0.435
   18   1HB   LEU   3          HB2       LEU   3   5.522  15.345   1.407
   19   2HB   LEU   3          HB1       LEU   3   6.999  14.424   1.605
   20    HG   LEU   3           HG       LEU   3   6.339  17.105   2.815
   21   1HD1  LEU   3          HD11      LEU   3   6.310  16.019   4.865
   22   2HD1  LEU   3          HD12      LEU   3   7.200  14.624   4.251
   23   3HD1  LEU   3          HD13      LEU   3   5.514  14.868   3.793
   24   1HD2  LEU   3          HD21      LEU   3   8.940  15.836   2.288
   25   2HD2  LEU   3          HD22      LEU   3   8.699  16.411   3.936
   26   3HD2  LEU   3          HD23      LEU   3   8.537  17.526   2.582
   27    HA   PRO   4           HA       PRO   4   8.789  13.425  -2.752
   28   1HB   PRO   4          HB2       PRO   4   8.574  11.034  -1.189
   29   2HB   PRO   4          HB1       PRO   4  10.040  11.831  -1.757
   30   1HG   PRO   4          HG2       PRO   4   8.717  11.976   0.881
   31   2HG   PRO   4          HG1       PRO   4  10.419  12.231   0.459
   32   1HD   PRO   4          HD2       PRO   4   8.813  14.272   1.138
   33   2HD   PRO   4          HD1       PRO   4  10.075  14.454  -0.098
   34    H    ASP   5           H        ASP   5   7.335  12.879  -4.219
   35    HA   ASP   5           HA       ASP   5   4.622  12.703  -3.867
   36   1HB   ASP   5          HB2       ASP   5   6.224  12.684  -6.022
   37   2HB   ASP   5          HB1       ASP   5   5.761  10.985  -6.002
   38    H    CYS   6           H        CYS   6   4.045  11.423  -2.104
   39    HA   CYS   6           HA       CYS   6   4.660   8.612  -2.179
   40   1HB   CYS   6          HB2       CYS   6   3.835  10.532  -0.122
   41   2HB   CYS   6          HB1       CYS   6   3.071   8.955   0.019
   42    H    CYS   7           H        CYS   7   3.275   8.712  -4.262
   43    HA   CYS   7           HA       CYS   7   1.413   8.009  -5.359
   44   1HB   CYS   7          HB2       CYS   7   0.654   7.065  -2.590
   45   2HB   CYS   7          HB1       CYS   7  -0.271   6.690  -4.040
   46    H    ARG   8           H        ARG   8   1.119  10.384  -5.586
   47    HA   ARG   8           HA       ARG   8  -0.272  12.172  -5.748
   48   1HB   ARG   8          HB2       ARG   8  -2.070   9.935  -5.096
   49   2HB   ARG   8          HB1       ARG   8  -2.713  11.525  -4.705
   50   1HG   ARG   8          HG2       ARG   8  -1.503  11.103  -7.386
   51   2HG   ARG   8          HG1       ARG   8  -3.102  10.436  -7.058
   52   1HD   ARG   8          HD2       ARG   8  -3.115  12.726  -8.062
   53   2HD   ARG   8          HD1       ARG   8  -3.977  12.588  -6.531
   54    HE   ARG   8           HE       ARG   8  -2.449  14.007  -5.574
   55   1HH1  ARG   8          HH11      ARG   8  -1.213  12.909  -8.648
   56   2HH1  ARG   8          HH12      ARG   8   0.107  14.030  -8.657
   57   1HH2  ARG   8          HH21      ARG   8  -0.714  15.484  -5.587
   58   2HH2  ARG   8          HH22      ARG   8   0.390  15.491  -6.922
   59    H    GLN   9           H        GLN   9   1.280  11.575  -3.270
   60    HA   GLN   9           HA       GLN   9   1.609  12.460  -1.200
   61   1HB   GLN   9          HB2       GLN   9   1.213  14.550  -2.589
   62   2HB   GLN   9          HB1       GLN   9  -0.437  14.538  -1.980
   63   1HG   GLN   9          HG2       GLN   9   0.997  14.339   0.323
   64   2HG   GLN   9          HG1       GLN   9   2.051  15.341  -0.672
   65   1HE2  GLN   9          HE21      GLN   9   0.403  15.934   1.728
   66   2HE2  GLN   9          HE22      GLN   9  -0.580  17.281   1.276
   67    H    LYS  10           H        LYS  10  -0.331  10.407  -1.402
   68    HA   LYS  10           HA       LYS  10  -2.509  11.168   0.310
   69   1HB   LYS  10          HB2       LYS  10  -2.359   9.402  -1.738
   70   2HB   LYS  10          HB1       LYS  10  -2.156   8.324  -0.363
   71   1HG   LYS  10          HG2       LYS  10  -4.407   8.262  -0.486
   72   2HG   LYS  10          HG1       LYS  10  -4.260   9.712   0.508
   73   1HD   LYS  10          HD2       LYS  10  -4.219  10.006  -2.455
   74   2HD   LYS  10          HD1       LYS  10  -5.761   9.680  -1.662
   75   1HE   LYS  10          HE2       LYS  10  -3.883  11.957  -1.036
   76   2HE   LYS  10          HE1       LYS  10  -5.398  12.078  -1.929
   77   1HZ   LYS  10          HZ1       LYS  10  -6.044  12.683   0.169
   78   2HZ   LYS  10          HZ2       LYS  10  -4.968  11.631   0.942
   79   3HZ   LYS  10          HZ3       LYS  10  -6.371  11.023   0.219
   80    H    THR  11           H        THR  11   0.329  11.076   1.269
   81    HA   THR  11           HA       THR  11   1.309  10.669   3.280
   82    HB   THR  11           HB       THR  11  -1.318  10.417   3.924
   83    HG1  THR  11           HG1      THR  11  -0.001  11.330   5.367
   84   1HG2  THR  11          HG21      THR  11  -1.918   8.459   4.906
   85   2HG2  THR  11          HG22      THR  11  -0.252   7.981   5.234
   86   3HG2  THR  11          HG23      THR  11  -0.909   7.827   3.606
   87    H    CYS  12           H        CYS  12   1.234   8.835   0.831
   88    HA   CYS  12           HA       CYS  12   2.360   6.989   0.147
   89   1HB   CYS  12          HB2       CYS  12   3.683   7.801   2.541
   90   2HB   CYS  12          HB1       CYS  12   3.608   6.042   2.528
   91    H    SER  13           H        SER  13  -0.282   6.678   0.866
   92    HA   SER  13           HA       SER  13  -0.834   4.602   2.659
   93   1HB   SER  13          HB2       SER  13  -2.924   4.293   1.263
   94   2HB   SER  13          HB1       SER  13  -2.650   5.932   1.851
   95    HG   SER  13           HG       SER  13  -1.896   5.013  -0.725
   96    H    CYS  14           H        CYS  14   0.522   4.561  -0.520
   97    HA   CYS  14           HA       CYS  14  -0.113   1.979  -1.357
   98   1HB   CYS  14          HB2       CYS  14   2.350   3.652  -1.869
   99   2HB   CYS  14          HB1       CYS  14   2.013   2.136  -2.695
  100    H    ARG  15           H        ARG  15   2.074   3.068   1.098
  101    HA   ARG  15           HA       ARG  15   3.892   0.988   1.256
  102   1HB   ARG  15          HB2       ARG  15   2.680   2.809   3.303
  103   2HB   ARG  15          HB1       ARG  15   3.742   1.505   3.816
  104   1HG   ARG  15          HG2       ARG  15   4.766   3.175   1.624
  105   2HG   ARG  15          HG1       ARG  15   4.580   3.984   3.181
  106   1HD   ARG  15          HD2       ARG  15   6.767   3.130   3.194
  107   2HD   ARG  15          HD1       ARG  15   5.830   2.009   4.181
  108    HE   ARG  15           HE       ARG  15   6.215   0.368   2.628
  109   1HH1  ARG  15          HH11      ARG  15   7.047   3.460   1.242
  110   2HH1  ARG  15          HH12      ARG  15   7.773   2.771  -0.171
  111   1HH2  ARG  15          HH21      ARG  15   7.170  -0.540   0.772
  112   2HH2  ARG  15          HH22      ARG  15   7.843   0.500  -0.438
  113    H    LEU  16           H        LEU  16   0.669   1.220   2.730
  114    HA   LEU  16           HA       LEU  16   0.784  -1.361   3.934
  115   1HB   LEU  16          HB2       LEU  16  -1.605   0.361   3.263
  116   2HB   LEU  16          HB1       LEU  16  -1.635  -1.056   4.294
  117    HG   LEU  16           HG       LEU  16   0.283   0.450   5.521
  118   1HD1  LEU  16          HD11      LEU  16  -1.739   2.536   5.178
  119   2HD1  LEU  16          HD12      LEU  16  -0.759   2.234   3.743
  120   3HD1  LEU  16          HD13      LEU  16   0.017   2.658   5.269
  121   1HD2  LEU  16          HD21      LEU  16  -1.507  -0.680   6.664
  122   2HD2  LEU  16          HD22      LEU  16  -2.697   0.428   5.981
  123   3HD2  LEU  16          HD23      LEU  16  -1.507   1.018   7.142
  124    H    TYR  17           H        TYR  17  -0.524  -0.078   0.921
  125    HA   TYR  17           HA       TYR  17  -1.735  -2.525   0.104
  126   1HB   TYR  17          HB2       TYR  17  -1.217   0.126  -1.138
  127   2HB   TYR  17          HB1       TYR  17  -1.511  -1.231  -2.221
  128    HD1  TYR  17           HD1      TYR  17  -2.990   1.152   0.052
  129    HD2  TYR  17           HD2      TYR  17  -3.672  -2.491  -2.037
  130    HE1  TYR  17           HE1      TYR  17  -5.411   1.420   0.387
  131    HE2  TYR  17           HE2      TYR  17  -6.096  -2.233  -1.709
  132    HH   TYR  17           HH       TYR  17  -7.573  -0.925   0.141
  133    H    GLU  18           H        GLU  18   1.462  -1.489   0.215
  134    HA   GLU  18           HA       GLU  18   2.420  -2.927  -2.080
  135   1HB   GLU  18          HB2       GLU  18   3.630  -1.332   0.112
  136   2HB   GLU  18          HB1       GLU  18   4.658  -2.528  -0.664
  137   1HG   GLU  18          HG2       GLU  18   3.931  -1.465  -2.867
  138   2HG   GLU  18          HG1       GLU  18   3.329  -0.135  -1.880
  139    H    LEU  19           H        LEU  19   2.774  -3.368   1.439
  140    HA   LEU  19           HA       LEU  19   3.936  -5.948   1.221
  141   1HB   LEU  19          HB2       LEU  19   2.727  -4.369   3.461
  142   2HB   LEU  19          HB1       LEU  19   3.150  -6.053   3.702
  143    HG   LEU  19           HG       LEU  19   5.476  -5.208   2.701
  144   1HD1  LEU  19          HD11      LEU  19   4.220  -2.775   3.948
  145   2HD1  LEU  19          HD12      LEU  19   4.887  -2.937   2.323
  146   3HD1  LEU  19          HD13      LEU  19   5.957  -2.971   3.725
  147   1HD2  LEU  19          HD21      LEU  19   4.370  -5.334   5.448
  148   2HD2  LEU  19          HD22      LEU  19   5.954  -4.584   5.245
  149   3HD2  LEU  19          HD23      LEU  19   5.691  -6.244   4.712
  150    H    LEU  20           H        LEU  20   0.717  -4.824   0.971
  151    HA   LEU  20           HA       LEU  20  -0.545  -7.274   1.807
  152   1HB   LEU  20          HB2       LEU  20  -1.545  -4.766   0.480
  153   2HB   LEU  20          HB1       LEU  20  -2.582  -6.156   0.737
  154    HG   LEU  20           HG       LEU  20  -1.116  -4.829   3.006
  155   1HD1  LEU  20          HD11      LEU  20  -3.947  -4.239   2.174
  156   2HD1  LEU  20          HD12      LEU  20  -2.578  -3.209   1.759
  157   3HD1  LEU  20          HD13      LEU  20  -3.006  -3.467   3.449
  158   1HD2  LEU  20          HD21      LEU  20  -3.346  -5.822   4.065
  159   2HD2  LEU  20          HD22      LEU  20  -1.879  -6.781   3.875
  160   3HD2  LEU  20          HD23      LEU  20  -3.186  -6.925   2.699
  161    H    HIS  21           H        HIS  21   0.443  -5.795  -1.229
  162    HA   HIS  21           HA       HIS  21  -0.692  -8.049  -2.713
  163   1HB   HIS  21          HB2       HIS  21  -0.620  -6.746  -4.638
  164   2HB   HIS  21          HB1       HIS  21  -0.958  -5.551  -3.392
  165    HD1  HIS  21           HD1      HIS  21   0.532  -3.566  -3.385
  166    HD2  HIS  21           HD2      HIS  21   2.258  -6.799  -5.343
  167    HE1  HIS  21           HE1      HIS  21   2.683  -2.695  -4.354
  168    HE2  HIS  21           HE2      HIS  21   3.664  -4.645  -5.612
  169    H    GLY  22           H        GLY  22   2.389  -6.421  -2.102
  170   1HA   GLY  22          HA2       GLY  22   3.893  -8.256  -3.727
  171   2HA   GLY  22          HA1       GLY  22   4.552  -7.038  -2.643
  172    H    ALA  23           H        ALA  23   4.016  -7.613  -0.219
  173    HA   ALA  23           HA       ALA  23   4.976 -10.362   0.164
  174   1HB   ALA  23          HB1       ALA  23   4.984  -8.311   2.335
  175   2HB   ALA  23          HB2       ALA  23   6.191  -8.233   1.050
  176   3HB   ALA  23          HB3       ALA  23   6.077  -9.668   2.069
  177    H    GLY  24           H        GLY  24   2.214  -9.903  -0.357
  178   1HA   GLY  24          HA2       GLY  24   0.940 -10.273   2.261
  179   2HA   GLY  24          HA1       GLY  24   0.108  -9.906   0.757
  180    H    ASN  25           H        ASN  25   2.558 -12.399   1.231
  181    HA   ASN  25           HA       ASN  25   1.199 -14.395  -0.124
  182   1HB   ASN  25          HB2       ASN  25   3.659 -14.190   1.033
  183   2HB   ASN  25          HB1       ASN  25   2.875 -15.343   2.109
  184   1HD2  ASN  25          HD21      ASN  25   1.222 -16.611   0.251
  185   2HD2  ASN  25          HD22      ASN  25   2.213 -17.519  -0.836
  186    H    HIS  26           H        HIS  26   0.763 -13.244   3.105
  187    HA   HIS  26           HA       HIS  26  -0.708 -15.571   3.992
  188   1HB   HIS  26          HB2       HIS  26  -0.553 -12.873   5.341
  189   2HB   HIS  26          HB1       HIS  26  -0.963 -14.419   6.076
  190    HD1  HIS  26           HD1      HIS  26   1.802 -12.163   5.606
  191    HD2  HIS  26           HD2      HIS  26   1.364 -16.274   6.024
  192    HE1  HIS  26           HE1      HIS  26   4.079 -13.021   6.241
  193    HE2  HIS  26           HE2      HIS  26   3.814 -15.522   6.375
  194    H    ALA  27           H        ALA  27  -1.384 -12.384   2.710
  195    HA   ALA  27           HA       ALA  27  -4.205 -12.499   3.267
  196   1HB   ALA  27          HB1       ALA  27  -2.527 -10.450   2.794
  197   2HB   ALA  27          HB2       ALA  27  -4.274 -10.348   2.581
  198   3HB   ALA  27          HB3       ALA  27  -3.232 -10.644   1.189
  199    H    ALA  28           H        ALA  28  -2.143 -12.955   0.424
  200    HA   ALA  28           HA       ALA  28  -4.184 -13.334  -1.464
  201   1HB   ALA  28          HB1       ALA  28  -2.373 -14.616  -2.722
  202   2HB   ALA  28          HB2       ALA  28  -1.320 -14.235  -1.359
  203   3HB   ALA  28          HB3       ALA  28  -2.033 -12.933  -2.312
  204    H    GLY  29           H        GLY  29  -2.400 -15.671   0.535
  205   1HA   GLY  29          HA2       GLY  29  -3.511 -18.017  -0.483
  206   2HA   GLY  29          HA1       GLY  29  -2.904 -17.823   1.155
  207    H    ILE  30           H        ILE  30  -4.882 -15.666   1.696
  208    HA   ILE  30           HA       ILE  30  -7.064 -17.421   2.461
  209    HB   ILE  30           HB       ILE  30  -6.759 -14.481   3.068
  210   1HG1  ILE  30          HG12      ILE  30  -6.053 -16.696   4.974
  211   2HG1  ILE  30          HG11      ILE  30  -4.863 -16.095   3.822
  212   1HG2  ILE  30          HG21      ILE  30  -8.137 -15.399   5.121
  213   2HG2  ILE  30          HG22      ILE  30  -8.601 -16.640   3.956
  214   3HG2  ILE  30          HG23      ILE  30  -8.930 -14.942   3.614
  215   1HD1  ILE  30          HD11      ILE  30  -5.189 -13.825   4.755
  216   2HD1  ILE  30          HD12      ILE  30  -4.556 -14.989   5.917
  217   3HD1  ILE  30          HD13      ILE  30  -6.256 -14.522   5.973
  218    H    LEU  31           H        LEU  31  -6.426 -14.810   0.236
  219    HA   LEU  31           HA       LEU  31  -9.181 -14.309  -0.380
  220   1HB   LEU  31          HB2       LEU  31  -7.537 -12.546  -0.638
  221   2HB   LEU  31          HB1       LEU  31  -6.636 -13.513  -1.791
  222    HG   LEU  31           HG       LEU  31  -9.467 -12.901  -2.456
  223   1HD1  LEU  31          HD11      LEU  31  -8.028 -10.815  -1.561
  224   2HD1  LEU  31          HD12      LEU  31  -9.230 -10.693  -2.846
  225   3HD1  LEU  31          HD13      LEU  31  -7.519 -10.837  -3.249
  226   1HD2  LEU  31          HD21      LEU  31  -7.241 -12.535  -4.356
  227   2HD2  LEU  31          HD22      LEU  31  -8.804 -13.328  -4.571
  228   3HD2  LEU  31          HD23      LEU  31  -7.490 -14.176  -3.756
  229    H    THR  32           H        THR  32  -7.148 -16.836  -1.110
  230    HA   THR  32           HA       THR  32  -8.332 -17.334  -3.741
  231    HB   THR  32           HB       THR  32  -6.156 -18.874  -2.314
  232    HG1  THR  32           HG1      THR  32  -5.881 -16.959  -4.383
  233   1HG2  THR  32          HG21      THR  32  -7.324 -19.048  -5.046
  234   2HG2  THR  32          HG22      THR  32  -6.834 -20.334  -3.942
  235   3HG2  THR  32          HG23      THR  32  -5.612 -19.397  -4.804
  236    H    LEU  33           H        LEU  33  -9.837 -17.556  -1.214
  237    HA   LEU  33           HA       LEU  33 -11.373 -18.923  -0.242
  238   1HB   LEU  33          HB2       LEU  33 -11.031 -20.815  -2.548
  239   2HB   LEU  33          HB1       LEU  33 -12.473 -20.495  -1.604
  240    HG   LEU  33           HG       LEU  33 -11.213 -18.661  -3.642
  241   1HD1  LEU  33          HD11      LEU  33 -12.516 -20.606  -4.494
  242   2HD1  LEU  33          HD12      LEU  33 -13.192 -19.036  -4.928
  243   3HD1  LEU  33          HD13      LEU  33 -13.920 -19.979  -3.629
  244   1HD2  LEU  33          HD21      LEU  33 -12.052 -17.087  -2.232
  245   2HD2  LEU  33          HD22      LEU  33 -13.234 -18.189  -1.527
  246   3HD2  LEU  33          HD23      LEU  33 -13.531 -17.476  -3.112