*HEADER    CELL ADHESION                           27-OCT-06   2NPL              
*TITLE     NMR STRUCTURE OF CARD D2 DOMAIN                                       
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: COXSACKIEVIRUS AND ADENOVIRUS RECEPTOR;                    
*COMPND   3 CHAIN: X;                                                            
*COMPND   4 FRAGMENT: DOMAIN CAR 2;                                              
*COMPND   5 SYNONYM: COXSACKIEVIRUS B- ADENOVIRUS RECEPTOR; HCAR; CVB3-          
*COMPND   6 BINDING PROTEIN; HCVADR;                                             
*COMPND   7 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   4 GENE: CXADR, CAR;                                                    
*SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   6 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID                               
*KEYWDS    COXSAKIEVIRUS AND ADENOVIRUS RECEPTOR                                 
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    S.JIANG, M.CAFFREY                                                    
*REVDAT   1   13-MAR-07 2NPL    0                                                



!! HN/corrected distance 7/7/06/took out ha-ha restraints from hbonds


!Gly1

!Ser2
assign (resid 1 and name ha#)(resid 2 and name hn) 2.5 0.7 0.4

!Ser3
assign (resid 2 and name ha)(resid 3 and name hn) 2.5 0.7 0.4

!Gly4
assign (resid 3 and name ha)(resid 4 and name hn)  2.5 0.7 0.4
assign (resid 3 and name hb#)(resid 4 and name hn) 3.0 1.2 0.5
assign (resid 4 and name ha#)(resid 4 and name hn)  3.0 1.2 0.5
assign (resid 27 and name ha)(resid 4 and name hn) 3.0 1.2 0.5
assign (resid 4 and name ha#)(resid 28 and name hn)  4.0 2.2 2.0  !!3.0 1.2 0.5  !!!long
assign (resid 4 and name ha#)(resid 29 and name hn)  4.0 2.2 2.0  !!3.0 1.2 0.5  !!!long
assign (resid 26 and name hg#)(resid 4 and name hn)  4.0 2.2 1.0  !!!long 
assign (resid 26 and name hb#)(resid 4 and name hn)  4.0 2.2 1.0  !!!long

!Ala5
assign (resid 5 and name ha)(resid 5 and name hn)  3.0 1.2 0.5
assign (resid 5 and name ha)(resid 25 and name ha)  3.0 1.2 0.5    !!!long
assign (resid 4 and name ha#)(resid 5 and name hn) 2.5 0.7 0.4
assign (resid 5 and name hb#)(resid 5 and name hn) 3.0 1.2 0.5
assign (resid 5 and name hb#)(resid 82 and name hn) 4.0 2.2 1.5  !!!long
assign (resid 5 and name hb#)(resid 83 and name hn) 4.0 2.2 1.5  !!!long
assign (resid 27 and name hb#)(resid 4 and name hn)  4.0 2.2 1.0  !!!long

!Arg6
assign (resid 6 and name hb#)(resid 6 and name hn) 3.0 1.2 0.5
assign (resid 5 and name hb#)(resid 6 and name hn) 2.5 0.7 0.4
assign (resid 5 and name ha)(resid 6 and name hn)  2.5 0.7 0.4
assign (resid 6 and name ha)(resid 6 and name hn)  3.0 1.2 0.5
assign (resid 24 and name hn)(resid 6 and name hn) 3.0 1.2 0.5  !!long

!Cys7
assign (resid 6 and name ha)(resid 7 and name hn) 2.5 0.7 0.4
assign (resid 7 and name ha)(resid 7 and name hn) 3.0 1.2 0.5
assign (resid 7 and name hb#)(resid 7 and name hn) 4.0 2.2 1.0
assign (resid 6 and name hb#)(resid 7 and name hn) 4.0 2.2 1.0
assign (resid 23 and name ha)(resid 7 and name ha) 3.0 1.2 0.3  !!!long

!Tyr8
assign (resid 7 and name ha)(resid 8 and name hn) 2.5 0.7 0.4
assign (resid 8 and name ha)(resid 8 and name hn) 3.0 1.2 0.5
assign (resid 8 and name hb#)(resid 8 and name hn) 3.0 1.2 0.5
assign (resid 7 and name hb#)(resid 8 and name hn) 4.0 2.2 1.0
assign (resid 23 and name ha)(resid 8 and name hn) 4.0 2.2 1.0 !!long
assign (resid 22 and name hn)(resid 8 and name hn) 4.0 2.2 1.0 !!long

!Val9
assign (resid 8 and name ha)(resid 9 and name hn)  2.5 0.7 0.4
assign (resid 9 and name ha)(resid 9 and name hn)  3.0 1.2 0.5
assign (resid 8 and name hb#)(resid 9 and name hn) 3.0 1.2 0.5
assign (resid 9 and name hb)(resid 9 and name hn)  3.0 1.2 0.5
assign (resid 9 and name hg*)(resid 9 and name hn) 4.0 2.2 1.5

!Asp10
assign (resid 20 and name hn)(resid 10 and name hn)  4.0 2.2 1.0  !!long ??
assign (resid 21 and name ha)(resid 10 and name hn)  4.0 2.2 1.0  !!long ??
assign (resid 9 and name ha)(resid 10 and name hn)   2.5 0.7 0.4
assign (resid 10 and name ha)(resid 10 and name hn)  3.0 1.2 0.5
assign (resid 10 and name hb#)(resid 10 and name hn) 3.0 1.2 0.5
assign (resid 9 and name hg*)(resid 10 and name hn)  4.0 2.2 1.5

!Gly11
assign (resid 10 and name ha)(resid 11 and name hn)  2.5 0.7 0.4
assign (resid 11 and name ha#)(resid 11 and name hn) 3.0 1.2 0.5
assign (resid 10 and name hb#)(resid 11 and name hn) 4.0 2.2 1.0
assign (resid 11 and name ha#)(resid 19 and name ha) 3.0 1.2 0.5

!Ser12
assign (resid 11 and name ha#)(resid 12 and name hn)  2.5 0.7 0.4
assign (resid 12 and name ha)(resid 12 and name hn)   3.0 1.2 0.5
assign (resid 12 and name hb#)(resid 12 and name hn)  3.0 1.2 0.5
assign (resid 19 and name ha)(resid 12 and name hn)   3.0 1.2 0.5  !!long 
assign (resid 18 and name hn)(resid 12 and name hn)   3.0 1.2 0.5  !!long

!Glu13
assign (resid 12 and name ha)(resid 13 and name hn)   2.5 0.7 0.4
assign (resid 12 and name hb#)(resid 13 and name hn)  3.0 1.2 0.5
assign (resid 13 and name ha)(resid 13 and name hn)   3.0 1.2 0.5
assign (resid 13 and name hb#)(resid 13 and name hn)  3.0 1.2 0.5
assign (resid 90 and name ha)(resid 13 and name hn)   3.0 1.2 0.5

!Glu14
assign (resid 13 and name hn)(resid 14 and name hn)   4.0 2.2 1.0
assign (resid 13 and name ha)(resid 14 and name hn)   2.5 0.7 0.4
assign (resid 14 and name ha)(resid 14 and name hn)   3.0 1.2 0.5
assign (resid 13 and name hb#)(resid 14 and name hn)  3.0 1.2 0.5
assign (resid 17 and name hb#)(resid 14 and name hn) 4.0 2.2 1.0 !!3.0 1.2 0.5
assign (resid 12 and name hb#)(resid 14 and name hn) 4.0 2.2 2.0
assign (resid 12 and name ha)(resid 14 and name hn)  4.0 2.2 2.0   !!4.37ppm
assign (resid 19 and name hd*)(resid 14 and name hn)  4.0 2.2 2.0  !!4.0 2.2 1.0
assign (resid 90 and name hg*)(resid 14 and name hn)  4.0 2.2 1.5   !!!long
assign (resid 91 and name hn)(resid 14 and name ha)   4.0 2.2 1.0   !!!long

!Ile15
assign (resid 14 and name ha)(resid 15 and name hn)   2.5 0.7 0.4
assign (resid 14 and name hn)(resid 15 and name hn)   4.0 2.2 1.0
assign (resid 15 and name ha)(resid 15 and name hn)   3.0 1.2 0.5
assign (resid 92 and name ha)(resid 15 and name hn)   3.0 1.2 0.5   !!long ??
!!assign (resid 92 and name hd#)(resid 15 and name hn)  4.0 2.2 1.0   !!long ??
assign (resid 90 and name hg*)(resid 15 and name hn)  4.0 2.2 1.5   !!!long ??
assign (resid 91 and name hn)(resid 15 and name hn)   4.0 2.2 1.0   !!!long ??

!Gly16
assign (resid 15 and name ha)(resid 16 and name hn)   3.0 1.2 0.5
assign (resid 15 and name hn)(resid 16 and name hn)   4.0 2.2 1.0
assign (resid 16 and name ha#)(resid 16 and name hn)  3.0 1.2 0.5
assign (resid 90 and name hg*)(resid 16 and name hn)  4.0 2.2 1.5   !!!long ??
assign (resid 65 and name hn)(resid 16 and name hn)  4.0 2.2 1.0   !!!long ??

!Ser17
assign (resid 15 and name ha)(resid 17 and name hn)   4.0 2.2 1.0
assign (resid 16 and name ha#)(resid 17 and name hn)  3.0 1.2 0.5
assign (resid 16 and name hn)(resid 17 and name hn)   3.0 1.2 0.5
assign (resid 17 and name ha)(resid 17 and name hn)   3.0 1.2 0.5
assign (resid 62 and name hn)(resid 17 and name hn)   4.0 2.2 1.0  !!long new
assign (resid 63 and name hb#)(resid 17 and name hn)  4.0 2.2 1.0  !!long new
assign (resid 17 and name hb#)(resid 17 and name hn)  3.0 1.2 0.5
assign (resid 90 and name hg*)(resid 17 and name hn)  4.0 2.2 2.5   !!!long ??

!Asp18
assign (resid 17 and name ha)(resid 18 and name hn)   2.5 0.7 0.4
assign (resid 17 and name hb#)(resid 18 and name hn)  3.0 1.2 0.5 
assign (resid 18 and name ha)(resid 18 and name hn)   3.0 1.2 0.5
assign (resid 18 and name hb#)(resid 18 and name hn)  3.0 1.2 0.5 
assign (resid 12 and name hn)(resid 18 and name hn)   3.0 1.2 0.5

!Phe19
assign (resid 18 and name ha)(resid 19 and name hn)   2.5 0.7 0.4
assign (resid 19 and name ha)(resid 19 and name hn)   3.0 1.2 0.5 
assign (resid 19 and name hb#)(resid 19 and name hn)  4.0 2.2 1.0
assign (resid 60 and name hg*)(resid 19 and name hn)  4.0 2.2 1.0  !!!long 
assign (resid 60 and name hb)(resid 19 and name hn)   4.0 2.2 1.0  !!!long 
assign (resid 60 and name hn)(resid 19 and name hn)   3.0 1.2 0.5  !!!long
assign (resid 61 and name ha)(resid 19 and name hn)   3.0 1.2 0.5  !!!long
assign (resid 59 and name ha)(resid 19 and name hn)   4.0 2.2 2.0  !!!long
assign (resid 62 and name hn)(resid 19 and name hn)   4.0 2.2 2.0  !!!long

!Lys20
assign (resid 10 and name hn)(resid 20 and name hn)    4.0 2.2 1.0  !!long
assign (resid 11 and name ha#)(resid 20 and name hn)   4.0 2.2 1.0  !!long   
assign (resid 19 and name ha)(resid 20 and name hn)    2.5 0.7 0.4
assign (resid 19 and name hd*)(resid 20 and name hn)   3.0 1.2 0.5
assign (resid 20 and name ha)(resid 20 and name hn)    3.0 1.2 0.5
assign (resid 20 and name hb#)(resid 20 and name hn)   3.0 1.2 0.5

!Ile21
assign (resid 19 and name hd*)(resid 21 and name hn)   4.0 2.2 2.0
assign (resid 20 and name hb#)(resid 21 and name hn)   3.0 1.2 0.5
assign (resid 20 and name ha)(resid 21 and name hn)    2.5 0.7 0.4 
assign (resid 21 and name ha)(resid 21 and name hn)    3.0 1.2 0.5 
assign (resid 58 and name hn)(resid 21 and name hn)    4.0 2.2 1.0  !!!long
assign (resid 59 and name ha)(resid 21 and name hn)    3.0 1.2 0.5  !!!long

!Lys22
assign (resid 21 and name ha)(resid 22 and name hn)  2.5 0.7 0.4 
assign (resid 22 and name ha)(resid 22 and name hn)  3.0 1.2 0.5 
assign (resid 9 and name ha)(resid 22 and name hn)   3.0 1.2 0.5  !!long
assign (resid 8 and name hn)(resid 22 and name hn)   4.0 2.2 1.0  !!long
assign (resid 10 and name hn)(resid 22 and name hn)  4.0 2.2 1.0  !!long
assign (resid 36 and name hh2)(resid 22 and name hn)  4.0 2.2 1.0  !!long
assign (resid 21 and name hb#)(resid 22 and name hn)   3.0 1.2 0.5

!Cys23
assign (resid 22 and name ha)(resid 23 and name hn) 2.5 0.7 0.4 !s
assign (resid 23 and name ha)(resid 23 and name hn) 3.0 1.2 0.5 !m
assign (resid 23 and name hb#)(resid 23 and name hn) 3.0 1.2 0.5 !m
assign (resid 22 and name hb#)(resid 23 and name hn) 4.0 2.2 1.0 !m
assign (resid 36 and name hz2)(resid 23 and name hn) 4.0 2.2 1.0   !!!long
assign (resid 36 and name hh2)(resid 23 and name hn) 4.0 2.2 1.0   !!!long
assign (resid 57 and name ha)(resid 23 and name hn)  3.0 1.2 0.5 
assign (resid 56 and name hn)(resid 23 and name hn)  3.0 1.2 0.5

!Glu24
assign (resid 6 and name hn)(resid 24 and name hn)  4.0 2.2 1.0 !!long
assign (resid 24 and name ha)(resid 24 and name hn) 3.0 1.2 0.5
assign (resid 23 and name ha)(resid 24 and name hn) 2.5 0.7 0.4
assign (resid 7 and name ha)(resid 24 and name hn)  4.0 2.2 1.0  !!long

!Pro25
assign (resid 6 and name hn)(resid 25 and name ha)   3.0 1.2 0.5  !!long  ???

!Lys26
assign (resid 5 and name ha)(resid 26 and name hn)    3.0 1.2 0.5  !!long  ???
assign (resid 25 and name ha)(resid 26 and name hn)   2.5 0.7 0.4
assign (resid 26 and name ha)(resid 26 and name hn)   3.0 1.2 0.5
assign (resid 25 and name hb#)(resid 26 and name hn)  3.0 1.2 0.5

!Glu27
assign (resid 26 and name ha)(resid 27 and name hn) 2.5 0.7 0.5
assign (resid 27 and name ha)(resid 27 and name hn) 3.0 1.2 0.5
assign (resid 25 and name ha)(resid 27 and name hn) 4.0 2.2 1.0

!Gly28
assign (resid 27 and name ha)(resid 28 and name hn)  2.5 0.7 0.4
assign (resid 27 and name hn)(resid 28 and name hn)  4.0 2.2 1.0
assign (resid 28 and name ha#)(resid 28 and name hn) 3.0 1.2 0.5
assign (resid 3 and name ha)(resid 28 and name hn)  4.0 2.2 1.0  !!!long

!Ser29
assign (resid 28 and name hn)(resid 29 and name hn)  3.0 1.2 0.5
assign (resid 28 and name ha#)(resid 29 and name hn)  3.0 1.2 0.5
assign (resid 29 and name ha)(resid 29 and name hn) 3.0 1.2 0.5
!!assign (resid 55 and name ha)(resid 29 and name hn)  4.0 2.2 1.0   !!!long

!Leu30
assign (resid 29 and name hn)(resid 30 and name hn)   4.0 2.2 1.0 !!3.0 1.2 0.5
assign (resid 29 and name ha)(resid 30 and name hn)   3.0 1.2 0.5
assign (resid 30 and name ha)(resid 30 and name hn)   3.0 1.2 0.5

!Pro31

!Leu32
assign (resid 77 and name ha)(resid 32 and name hn)  3.0 1.2 0.5  !!!long
assign (resid 31 and name ha)(resid 32 and name hn)  3.0 1.2 0.5 
assign (resid 32 and name ha)(resid 32 and name hn)  3.0 1.2 0.5 

!Gln33
assign (resid 31 and name ha)(resid 33 and name hn)  4.0 2.2 1.0
assign (resid 32 and name hn)(resid 33 and name hn)  3.0 1.2 0.5
assign (resid 32 and name ha)(resid 33 and name hn)  3.0 1.2 0.5
assign (resid 33 and name ha)(resid 33 and name hn)  3.0 1.2 0.5
assign (resid 77 and name ha)(resid 33 and name hn)  3.0 1.2 0.5

!Tyr34
assign (resid 33 and name ha)(resid 34 and name hn)   2.5 0.7 0.4
assign (resid 34 and name ha)(resid 34 and name hn)   3.0 1.2 0.5
assign (resid 34 and name hb#)(resid 34 and name hn)  3.0 1.2 0.5
assign (resid 33 and name hb#)(resid 34 and name hn)  3.0 1.2 0.5
assign (resid 34 and name hd*)(resid 34 and name hn)  3.0 1.2 0.5

!Glu35
assign (resid 34 and name ha)(resid 35 and name hn)  2.5 0.7 0.4
assign (resid 35 and name ha)(resid 35 and name hn)  3.0 1.2 0.5
assign (resid 74 and name hn)(resid 35 and name hn)  4.0 2.2 1.0   !!!long
assign (resid 74 and name hb)(resid 35 and name hn)  4.0 2.2 1.0   !!!long
assign (resid 34 and name hb#)(resid 35 and name hn) 3.0 1.2 0.5
assign (resid 35 and name hb#)(resid 35 and name hn) 3.0 1.2 0.5
assign (resid 75 and name ha)(resid 35 and name hn)  3.0 1.2 0.5   !!!long

!Trp36
assign (resid 35 and name ha)(resid 36 and name hn) 2.5 0.7 0.4
assign (resid 36 and name ha)(resid 36 and name hn) 3.0 1.2 0.5
assign (resid 53 and name ha)(resid 36 and name hn) 4.0 2.2 1.0    !!!long
assign (resid 54 and name ha)(resid 36 and name hn) 4.0 2.2 1.0    !!!long
assign (resid 74 and name hn)(resid 36 and name ha) 3.0 1.2 0.5    !!!long
assign (resid 73 and name ha)(resid 36 and name ha) 3.0 1.2 0.5

!Gln37
assign (resid 72 and name hn)(resid 37 and name hn) 3.0 1.2 0.5   !!long
assign (resid 36 and name ha)(resid 37 and name hn) 2.5 0.7 0.4
assign (resid 36 and name hb#)(resid 37 and name hn) 3.0 1.2 0.5
assign (resid 37 and name hb#)(resid 37 and name hn) 3.0 1.2 0.5
assign (resid 37 and name ha)(resid 37 and name hn) 3.0 1.2 0.5
assign (resid 73 and name ha)(resid 37 and name hn) 3.0 1.2 0.5   !!long

!Lys38
assign (resid 37 and name ha)(resid 38 and name hn)  2.5 0.7 0.4
assign (resid 38 and name ha)(resid 38 and name hn)  3.0 1.2 0.5
assign (resid 37 and name hb#)(resid 38 and name hn)  3.0 1.2 0.5
assign (resid 38 and name hb#)(resid 38 and name hn)  3.0 1.2 0.5

!Lys39
assign (resid 38 and name ha)(resid 39 and name hn)  2.5 0.7 0.4
assign (resid 39 and name ha)(resid 39 and name hn)  3.0 1.2 0.5
assign (resid 38 and name hb#)(resid 39 and name hn)  3.0 1.2 0.5
assign (resid 39 and name hb#)(resid 39 and name hn)  3.0 1.2 0.5
assign (resid 71 and name ha)(resid 39 and name hn)  3.0 1.2 0.5  !!long

!Ser40
!!assign (resid 38 and name ha)(resid 40 and name hn)   3.0 1.2 0.5
assign (resid 39 and name ha)(resid 40 and name hn)   3.0 1.2 0.5
assign (resid 39 and name hb#)(resid 40 and name hn)  3.0 1.2 0.5
assign (resid 39 and name hn)(resid 40 and name hn)   3.0 1.2 0.5 !2.5 0.7 0.4
assign (resid 40 and name ha)(resid 40 and name hn)   3.0 1.2 0.5
assign (resid 41 and name ha)(resid 40 and name hn)   4.0 2.2 1.0  !!new

!Asp41
assign (resid 40 and name ha)(resid 41 and name hn)   3.0 1.2 0.5
assign (resid 40 and name hb#)(resid 41 and name hn)   3.0 1.2 0.5
assign (resid 41 and name ha)(resid 41 and name hn)   3.0 1.2 0.5
assign (resid 41 and name hb#)(resid 41 and name hn)   3.0 1.2 0.5
assign (resid 39 and name hn)(resid 41 and name hn)   4.0 2.2 2.0  !!4.0 2.2 1.0   !!new 

!Ser42
assign (resid 41 and name hn)(resid 42 and name hn) 3.0 1.2 0.5
assign (resid 41 and name ha)(resid 42 and name hn) 3.0 1.2 0.5
assign (resid 42 and name ha)(resid 42 and name hn) 3.0 1.2 0.5
assign (resid 41 and name hb#)(resid 42 and name hn) 3.0 1.2 0.5   !!new

!Gln43
assign (resid 40 and name ha)(resid 43 and name hn)   4.0 2.2 1.0   !!new
assign (resid 42 and name ha)(resid 43 and name hn)   3.0 1.2 0.5
assign (resid 43 and name ha)(resid 43 and name hn)   3.0 1.2 0.5
assign (resid 42 and name hn)(resid 43 and name hn)   3.0 1.2 0.5  
assign (resid 42 and name hb#)(resid 43 and name hn)  3.0 1.2 0.5 
assign (resid 43 and name hb#)(resid 43 and name hn)  3.0 1.2 0.5

!Lys44
assign (resid 43 and name hn)(resid 44 and name hn)  3.0 1.2 0.5
assign (resid 44 and name ha)(resid 44 and name hn)  3.0 1.2 0.5
assign (resid 43 and name ha)(resid 44 and name hn)  3.0 1.2 0.5
assign (resid 42 and name ha)(resid 44 and name hn)  4.0 2.2 2.0  !!4.0 2.2 1.0  
assign (resid 42 and name hb#)(resid 44 and name hn)  3.0 1.2 0.5
assign (resid 43 and name hb#)(resid 44 and name hn)  3.0 1.2 0.5
assign (resid 44 and name hb#)(resid 44 and name hn)  3.0 1.2 0.5

!Met45
assign (resid 44 and name ha)(resid 45 and name hn)  2.5 0.7 0.4
assign (resid 45 and name ha)(resid 45 and name hn)  3.0 1.2 0.5
assign (resid 44 and name hn)(resid 45 and name hn) 4.0 2.2 1.0  !!3.0 1.2 0.5
assign (resid 45 and name hb#)(resid 45 and name hn)  3.0 1.2 0.5
assign (resid 44 and name hb#)(resid 45 and name hn)  3.0 1.2 0.5
!!assign (resid 51 and name ha)(resid 45 and name hn)  3.0 1.2 0.5   !!!long

!Pro46

!Thr47
assign (resid 46 and name ha)(resid 47 and name hn)   3.0 1.2 0.5  !2.5 0.7 0.4
assign (resid 46 and name hb#)(resid 47 and name hn)  3.0 1.2 0.5
assign (resid 47 and name ha)(resid 47 and name hn)   3.0 1.2 0.5
assign (resid 47 and name hb#)(resid 47 and name hn)  3.0 1.2 0.5
assign (resid 47 and name hg2#)(resid 47 and name hn)  3.0 1.2 0.5
assign (resid 48 and name ha)(resid 47 and name hn)   4.0 2.2 1.0  !!new

!Ser48
assign (resid 45 and name ha)(resid 48 and name hn)  3.0 1.2 0.5  !!new
assign (resid 47 and name hn)(resid 48 and name hn)  2.5 0.7 0.4   !!new
assign (resid 47 and name ha)(resid 48 and name hn)  3.0 1.2 0.5
assign (resid 47 and name hb)(resid 48 and name hn)  3.0 1.2 0.5
assign (resid 48 and name ha)(resid 48 and name hn)  3.0 1.2 0.5
assign (resid 48 and name hb#)(resid 48 and name hn)  3.0 1.2 0.5
assign (resid 47 and name hg2#)(resid 48 and name hn)  4.0 2.2 1.5

!Trp49
assign (resid 46 and name ha)(resid 49 and name hn)  3.0 1.2 0.5  !!new
assign (resid 48 and name hn)(resid 49 and name hn) 2.5 0.7 0.4
assign (resid 48 and name ha)(resid 49 and name hn) 3.0 1.2 0.5
assign (resid 49 and name ha)(resid 49 and name hn) 3.0 1.2 0.5
assign (resid 45 and name ha)(resid 49 and name hn) 4.0 2.2 1.0   !!!long
assign (resid 48 and name hb#)(resid 49 and name hn) 3.0 1.2 0.5
assign (resid 49 and name hb#)(resid 49 and name hn) 3.0 1.2 0.5
assign (resid 60 and name hg*)(resid 49 and name he1) 4.0 2.2 1.5   !!!long ????

!Leu50
assign (resid 47 and name ha)(resid 50 and name hn)  3.0 1.2 0.5  !!new
assign (resid 49 and name ha)(resid 50 and name hn)  3.0 1.2 0.5
assign (resid 50 and name ha)(resid 50 and name hn)  3.0 1.2 0.5
assign (resid 49 and name hn)(resid 50 and name hn)  2.5 0.7 0.4
assign (resid 50 and name hb#)(resid 50 and name hn)  3.0 1.2 0.5
assign (resid 49 and name hb#)(resid 50 and name hn)  4.0 2.2 1.0
assign (resid 48 and name ha)(resid 50 and name hn)   3.0 1.2 0.5

!Ala51
assign (resid 48 and name ha)(resid 51 and name hn)   3.0 1.2 0.5
assign (resid 49 and name ha)(resid 51 and name hn)   4.0 2.2 1.0
assign (resid 50 and name ha)(resid 51 and name hn)   3.0 1.2 0.5
!!assign (resid 51 and name ha)(resid 51 and name hn)   4.0 2.2 1.0
assign (resid 50 and name hn)(resid 51 and name hn)   2.5 0.7 0.4
assign (resid 51 and name hb#)(resid 51 and name hn)  3.0 1.2 0.5
assign (resid 50 and name hb#)(resid 51 and name hn)  3.0 1.2 0.5

!Glu52
assign (resid 51 and name hn)(resid 52 and name hn) 2.5 0.7 0.4
assign (resid 49 and name ha)(resid 52 and name hn) 3.0 1.2 0.5
assign (resid 50 and name ha)(resid 52 and name hn) 4.0 2.2 1.0
assign (resid 51 and name ha)(resid 52 and name hn) 3.0 1.2 0.5
assign (resid 52 and name ha)(resid 52 and name hn) 3.0 1.2 0.5
assign (resid 51 and name hb#)(resid 52 and name hn) 4.0 2.2 1.0
assign (resid 52 and name hb#)(resid 52 and name hn) 3.0 1.2 0.5

!Met53
assign (resid 52 and name ha)(resid 53 and name hn) 3.0 1.2 0.5
assign (resid 53 and name ha)(resid 53 and name hn) 3.0 1.2 0.5
assign (resid 51 and name ha)(resid 53 and name hn) 4.0 2.2 1.0
assign (resid 52 and name hn)(resid 53 and name hn) 2.5 0.7 0.4
assign (resid 50 and name ha)(resid 53 and name hn) 3.0 1.2 0.5
assign (resid 52 and name hb#)(resid 53 and name hn) 3.0 1.2 0.5
assign (resid 53 and name hb#)(resid 53 and name hn) 3.0 1.2 0.5

!Thr54
assign (resid 53 and name ha)(resid 54 and name hn) 3.0 1.2 0.5
assign (resid 54 and name ha)(resid 54 and name hn) 3.0 1.2 0.5
assign (resid 35 and name ha)(resid 54 and name hn) 4.0 2.2 1.0
assign (resid 53 and name hn)(resid 54 and name hn) 2.5 0.7 0.4
assign (resid 51 and name ha)(resid 54 and name hn) 3.0 1.2 0.5
assign (resid 52 and name ha)(resid 54 and name hn) 4.0 2.2 1.0
assign (resid 54 and name hb)(resid 54 and name hn) 4.0 2.2 1.0  
assign (resid 53 and name hb#)(resid 54 and name hn) 4.0 2.2 1.0
assign (resid 53 and name hg2#)(resid 54 and name hn) 4.0 2.2 1.0

!Ser55
assign (resid 54 and name ha)(resid 55 and name hn) 3.0 1.2 0.5
assign (resid 55 and name ha)(resid 55 and name hn) 3.0 1.2 0.5
assign (resid 36 and name hd1)(resid 55 and name hn) 4.0 2.2 1.0   !!!long  
assign (resid 54 and name hb)(resid 55 and name hn) 3.0 1.2 0.5  
assign (resid 53 and name ha)(resid 55 and name hn) 4.0 2.2 2.0  !!4.0 2.2 1.0    !!!long
assign (resid 52 and name ha)(resid 55 and name hn) 3.0 1.2 0.5   !!!long

!Ser56
assign (resid 55 and name ha)(resid 56 and name hn) 3.0 1.2 0.5
assign (resid 56 and name ha)(resid 56 and name hn) 3.0 1.2 0.5
assign (resid 55 and name hb#)(resid 56 and name hn) 3.0 1.2 0.5
assign (resid 56 and name hb#)(resid 56 and name hn) 3.0 1.2 0.5
assign (resid 34 and name hd*)(resid 56 and name hn) 4.0 2.2 2.0   !!!long  

!Val57
assign (resid 55 and name hb#)(resid 57 and name hn) 3.0 1.2 0.5
assign (resid 55 and name ha)(resid 57 and name hn)  3.0 1.2 0.5
assign (resid 56 and name hn)(resid 57 and name hn)  2.5 0.7 0.4
assign (resid 57 and name ha)(resid 57 and name hn)  3.0 1.2 0.5
assign (resid 56 and name ha)(resid 57 and name hn)  3.0 1.2 0.5
assign (resid 56 and name hb#)(resid 57 and name hn) 3.0 1.2 0.5
assign (resid 57 and name hb)(resid 57 and name hn) 3.0 1.2 0.5

!Ile58
assign (resid 57 and name ha)(resid 58 and name hn) 2.5 0.7 0.4
assign (resid 58 and name ha)(resid 58 and name hn) 3.0 1.2 0.5
assign (resid 21 and name hn)(resid 58 and name hn) 4.0 2.2 1.0    !!!long ????
assign (resid 57 and name hb)(resid 58 and name hn) 3.0 1.2 0.5
assign (resid 58 and name hb)(resid 58 and name hn) 3.0 1.2 0.5

!Ser59
assign (resid 58 and name ha)(resid 59 and name hn) 2.5 0.7 0.4
assign (resid 59 and name ha)(resid 59 and name hn) 3.0 1.2 0.5
assign (resid 59 and name hb#)(resid 59 and name hn) 3.0 1.2 0.5
assign (resid 58 and name hb)(resid 59 and name hn) 4.0 2.2 1.0

!Val60
assign (resid 59 and name ha)(resid 60 and name hn) 2.5 0.7 0.4
assign (resid 60 and name ha)(resid 60 and name hn) 3.0 1.2 0.5
assign (resid 19 and name hn)(resid 60 and name hn) 4.0 2.2 1.0 !!long new
assign (resid 20 and name ha)(resid 60 and name hn) 3.0 1.2 0.5 !! long new
assign (resid 19 and name hd*)(resid 60 and name hn) 4.0 2.2 1.0 !!long new
assign (resid 59 and name hb#)(resid 60 and name hn) 3.0 1.2 0.5
assign (resid 60 and name hb)(resid 60 and name hn) 3.0 1.2 0.5

!Lys61
assign (resid 60 and name ha)(resid 61 and name hn) 2.5 0.7 0.4
assign (resid 61 and name ha)(resid 61 and name hn) 3.0 1.2 0.5
assign (resid 60 and name hb)(resid 61 and name hn) 4.0 2.2 1.0
assign (resid 61 and name hb#)(resid 61 and name hn) 3.0 1.2 0.5
assign (resid 60 and name hg*)(resid 61 and name hn) 3.0 1.2 0.5

!Asn62
assign (resid 61 and name hn)(resid 62 and name hn) 4.0 2.2 1.0
assign (resid 62 and name ha)(resid 62 and name hn) 3.0 1.2 0.5
assign (resid 61 and name ha)(resid 62 and name hn) 3.0 1.2 0.5
assign (resid 18 and name ha)(resid 62 and name hn) 3.0 1.2 0.5   !!!long
assign (resid 17 and name hn)(resid 62 and name hn) 4.0 2.2 1.0   !!!long
assign (resid 62 and name hb#)(resid 62 and name hn) 3.0 1.2 0.5
assign (resid 61 and name hb#)(resid 62 and name hn) 4.0 2.2 2.0

!Ala63
assign (resid 17 and name hn)(resid 63 and name hn) 4.0 2.2 1.0    !!long
assign (resid 16 and name hn)(resid 63 and name hn) 4.0 2.2 1.0    !!long
assign (resid 16 and name ha#)(resid 63 and name hn) 3.0 2.2 1.0    !!long
assign (resid 18 and name ha)(resid 63 and name hn) 4.0 2.2 2.0    !!long
assign (resid 62 and name ha)(resid 63 and name hn) 3.0 1.2 0.5
assign (resid 63 and name ha)(resid 63 and name hn) 3.0 1.2 0.5
assign (resid 61 and name ha)(resid 63 and name hn) 4.0 2.2 1.0
assign (resid 62 and name hn)(resid 63 and name hn) 3.0 1.2 0.5
assign (resid 19 and name he*)(resid 63 and name hn) 4.0 2.2 1.0   !!!long
assign (resid 62 and name hb#)(resid 63 and name hn) 4.0 2.2 1.0
assign (resid 63 and name hb#)(resid 63 and name hn) 3.0 1.2 0.5

!Ser64
assign (resid 63 and name ha)(resid 64 and name hn) 3.0 1.2 0.5 !!2.5 0.7 0.4
assign (resid 64 and name ha)(resid 64 and name hn) 3.0 1.2 0.5
assign (resid 67 and name hd*)(resid 64 and name hn) 3.0 1.2 0.5   !!!long
assign (resid 63 and name hb#)(resid 64 and name hn) 3.0 1.2 0.5
assign (resid 64 and name hb#)(resid 64 and name hn) 3.0 1.2 0.5
assign (resid 63 and name hn)(resid 64 and name hn) 4.0 2.2 1.0

!Ser65
assign (resid 64 and name ha)(resid 65 and name hn) 2.5 0.7 0.4
assign (resid 65 and name ha)(resid 65 and name hn) 3.0 1.2 0.5
assign (resid 64 and name hb#)(resid 65 and name hn) 3.0 1.2 0.5
assign (resid 65 and name hb#)(resid 65 and name hn) 3.0 1.2 0.5
assign (resid 64 and name hn)(resid 65 and name hn) 4.0 2.2 1.0
assign (resid 64 and name ha)(resid 65 and name ha) 4.0 2.2 1.0

!Glu66
assign (resid 64 and name hb#)(resid 66 and name hn) 2.5 1.2 0.5
assign (resid 64 and name ha)(resid 66 and name hn) 3.0 1.2 0.5
assign (resid 64 and name hn)(resid 66 and name hn) 4.0 2.2 1.0
assign (resid 65 and name hb#)(resid 66 and name hn) 4.0 2.2 1.0
assign (resid 66 and name hb#)(resid 66 and name hn) 3.0 1.2 0.5
assign (resid 65 and name ha)(resid 66 and name hn) 3.0 1.2 0.5
assign (resid 66 and name ha)(resid 66 and name hn) 3.0 1.2 0.5
assign (resid 65 and name hn)(resid 66 and name hn) 3.0 1.2 1.0
assign (resid 67 and name hd*)(resid 66 and name hn) 4.0 2.2 1.0


!Tyr67
assign (resid 64 and name hn)(resid 67 and name hn) 4.0 2.2 1.0  !!3.0 1.2 0.5
assign (resid 64 and name ha)(resid 67 and name hn) 4.0 2.2 1.0
assign (resid 65 and name ha)(resid 67 and name hn) 4.0 2.2 1.0
assign (resid 66 and name hn)(resid 67 and name hn) 3.0 1.2 0.5
assign (resid 66 and name ha)(resid 67 and name hn) 3.0 1.2 0.5
assign (resid 67 and name ha)(resid 67 and name hn) 3.0 1.2 0.5
assign (resid 67 and name hd*)(resid 67 and name hn) 3.0 1.2 0.5
assign (resid 67 and name hb#)(resid 67 and name hn) 3.0 1.2 0.5
assign (resid 66 and name hb#)(resid 67 and name hn) 4.0 2.2 1.0

!Ser68
assign (resid 67 and name hn)(resid 68 and name hn) 3.0 1.2 0.5  !!2.5 0.7 0.4
assign (resid 67 and name hb#)(resid 68 and name hn) 4.0 2.2 1.0  !!3.0 1.2 0.5
assign (resid 67 and name ha)(resid 68 and name hn) 3.0 1.2 0.5
!!assign (resid 65 and name ha)(resid 68 and name hn) 4.0 2.2 1.0  !!!long ???
assign (resid 68 and name ha)(resid 68 and name hn) 3.0 1.2 0.5
assign (resid 68 and name hb#)(resid 68 and name hn) 3.0 1.2 0.5
assign (resid 67 and name hd*)(resid 68 and name hn) 4.0 2.2 1.0

!Gly69
assign (resid 68 and name hn)(resid 69 and name hn)  4.0 2.2 1.0  
assign (resid 68 and name ha)(resid 69 and name hn)  2.5 0.7 0.4
assign (resid 69 and name ha#)(resid 69 and name hn) 3.0 1.2 0.5
assign (resid 88 and name hn)(resid 69 and name hn)  3.0 1.2 0.5  !!long
assign (resid 89 and name ha)(resid 69 and name hn)  3.0 1.2 0.5  !!long

!Thr70
assign (resid 69 and name ha#)(resid 70 and name hn) 2.5 0.7 0.4 
assign (resid 39 and name hn)(resid 70 and name hn) 4.0 2.2 1.0   !!long
assign (resid 40 and name ha)(resid 70 and name hn) 4.0 2.2 1.0   !!long
assign (resid 70 and name hb)(resid 70 and name hn) 3.0 1.2 0.5

!Tyr71
assign (resid 70 and name ha)(resid 71 and name hn) 2.5 0.7 0.4
assign (resid 71 and name ha)(resid 71 and name hn) 3.0 1.2 0.5
assign (resid 86 and name hn)(resid 71 and name hn) 4.0 2.2 1.0
assign (resid 87 and name ha)(resid 71 and name hn) 3.0 1.2 0.5  !!long
assign (resid 38 and name ha)(resid 71 and name ha) 3.0 1.2 0.5  !!long

!Ser72
assign (resid 71 and name ha)(resid 72 and name hn) 2.5 0.7 0.4
assign (resid 72 and name ha)(resid 72 and name hn) 3.0 1.2 0.5
assign (resid 38 and name ha)(resid 72 and name hn) 3.0 1.2 0.5  !!long
assign (resid 71 and name hd*)(resid 72 and name hn) 3.0 1.2 0.5
assign (resid 71 and name he*)(resid 72 and name hn) 4.0 2.2 1.0

!Cys73
assign (resid 72 and name ha)(resid 73 and name hn) 2.5 0.7 0.4
assign (resid 85 and name ha)(resid 73 and name hn) 3.0 1.2 0.5  !!long

!Thr74
assign (resid 73 and name ha)(resid 74 and name hn) 2.5 0.7 0.4
assign (resid 73 and name hb#)(resid 74 and name hn) 3.0 1.2 0.5
assign (resid 74 and name ha)(resid 74 and name hn) 3.0 1.2 0.5
assign (resid 74 and name hb)(resid 74 and name hn) 3.0 1.2 0.5
assign (resid 74 and name hg2#)(resid 74 and name hn) 4.0 2.2 1.5
assign (resid 36 and name ha)(resid 74 and name hn) 4.0 2.2 1.0  !!!long

!Val75
assign (resid 74 and name ha)(resid 75 and name hn) 2.5 0.7 0.4
assign (resid 74 and name hb)(resid 75 and name hn) 3.0 1.2 0.5 
assign (resid 74 and name hg2#)(resid 75 and name hn) 3.0 1.2 1.0
assign (resid 75 and name ha)(resid 75 and name hn) 3.0 1.2 0.5 
assign (resid 75 and name hb)(resid 75 and name hn) 3.0 1.2 0.5
assign (resid 83 and name ha)(resid 75 and name hn) 3.0 1.2 0.5  !!long

!Arg76
assign (resid 75 and name ha)(resid 76 and name hn) 2.5 0.7 0.4
assign (resid 75 and name hb)(resid 76 and name hn) 3.0 1.2 0.5
assign (resid 76 and name ha)(resid 76 and name hn) 3.0 1.2 0.5
assign (resid 76 and name hb#)(resid 76 and name hn) 3.0 1.2 0.5
assign (resid 33 and name hn)(resid 76 and name hn) 3.0 1.2 0.5  !!!long
assign (resid 34 and name ha)(resid 76 and name hn) 3.0 1.2 0.5

!Asn77
assign (resid 76 and name ha)(resid 77 and name hn) 2.5 0.7 0.4
assign (resid 76 and name hb#)(resid 77 and name hn) 3.0 1.2 0.5
assign (resid 77 and name ha)(resid 77 and name hn) 3.0 1.2 0.5
assign (resid 77 and name hb#)(resid 77 and name hn) 3.0 1.2 0.5
assign (resid 81 and name ha)(resid 77 and name hn) 3.0 1.2 0.5  !!long
assign (resid 81 and name hb#)(resid 77 and name hn) 4.0 2.2 1.0  !!long

!Arg78
assign (resid 77 and name ha)(resid 78 and name hn)  3.0 1.2 0.5
assign (resid 77 and name hb#)(resid 78 and name hn)  3.0 1.2 0.5
assign (resid 78 and name ha)(resid 78 and name hn)  3.0 1.2 0.5
assign (resid 78 and name hb#)(resid 78 and name hn)  3.0 1.2 0.5

!Val79
assign (resid 77 and name ha)(resid 79 and name hn)  4.0 2.2 1.0
assign (resid 77 and name hn)(resid 79 and name hn)  4.0 2.2 1.0
assign (resid 77 and name hb#)(resid 79 and name hn)  3.0 1.2 0.5
assign (resid 78 and name hn)(resid 79 and name hn)  3.0 1.2 0.5
assign (resid 78 and name hb#)(resid 79 and name hn)  3.0 1.2 0.5
assign (resid 78 and name ha)(resid 79 and name hn)  3.0 1.2 0.5
assign (resid 79 and name ha)(resid 79 and name hn)  3.0 1.2 0.5
assign (resid 79 and name hb#)(resid 79 and name hn)  3.0 1.2 0.5
assign (resid 79 and name hg*)(resid 79 and name hn)  3.0 1.2 0.5

!Gly80
assign (resid 79 and name hn)(resid 80 and name hn)  3.0 1.2 0.5
assign (resid 79 and name ha)(resid 80 and name hn)  2.5 0.7 0.4
assign (resid 79 and name hb)(resid 80 and name hn)  4.0 2.2 1.0
assign (resid 79 and name hg*)(resid 80 and name hn)  3.0 1.2 0.5
assign (resid 80 and name ha#)(resid 80 and name hn)  3.0 1.2 0.5
assign (resid 77 and name hn)(resid 80 and name hn)  4.0 2.2 1.0  !!long

!Ser81
assign (resid 80 and name ha#)(resid 81 and name hn)  2.5 0.7 0.4
assign (resid 81 and name ha)(resid 81 and name hn)   3.0 1.2 0.5
assign (resid 81 and name hb#)(resid 81 and name hn)  3.0 1.2 0.5
assign (resid 76 and name ha)(resid 81 and name ha)   3.0 1.2 0.5  !!long 

!Asp82
assign (resid 81 and name ha)(resid 82 and name hn)  2.5 0.7 0.4
assign (resid 81 and name hb#)(resid 82 and name hn)  3.0 1.2 0.5
assign (resid 82 and name ha)(resid 82 and name hn)  3.0 1.2 0.5
assign (resid 82 and name hb#)(resid 82 and name hn)  3.0 1.2 0.5
assign (resid 75 and name hn)(resid 82 and name hn)  3.0 1.2 0.5  !!long
assign (resid 76 and name ha)(resid 82 and name hn)  3.0 1.2 0.5  !!long

!Gln83
assign (resid 82 and name ha)(resid 83 and name hn) 2.5 0.7 0.4
assign (resid 82 and name hb#)(resid 83 and name hn) 3.0 1.2 0.5
assign (resid 83 and name ha)(resid 83 and name hn) 3.0 1.2 0.5
assign (resid 83 and name hb#)(resid 83 and name hn) 3.0 1.2 0.5

!Cys84
assign (resid 83 and name ha)(resid 84 and name hn) 2.5 0.7 0.4
assign (resid 73 and name hn)(resid 84 and name hn) 4.0 2.2 1.0  !!long
assign (resid 74 and name ha)(resid 84 and name hn) 3.0 1.2 0.5  !!long

!Leu85
assign (resid 84 and name ha)(resid 85 and name hn) 2.5 0.7 0.4
assign (resid 85 and name ha)(resid 85 and name hn) 3.0 1.2 0.5

!Leu86
assign (resid 85 and name ha)(resid 86 and name hn) 2.5 0.7 0.4
assign (resid 86 and name ha)(resid 86 and name hn) 3.0 1.2 0.5
assign (resid 71 and name hn)(resid 86 and name hn) 4.0 2.2 1.0  !!long
assign (resid 72 and name ha)(resid 86 and name hn) 3.0 1.2 0.5  !!long

!Arg87
assign (resid 86 and name ha)(resid 87 and name hn) 2.5 0.7 0.4
assign (resid 8 and name hn)(resid 87 and name hn) 4.0 2.2 2.0  !4.0 2.2 1.0   !!!long
assign (resid 86 and name ha)(resid 87 and name hn) 2.5 0.7 0.4

!Leu88
assign (resid 87 and name ha)(resid 88 and name hn) 2.5 0.7 0.4
assign (resid 88 and name ha)(resid 88 and name hn) 3.0 1.2 0.5
assign (resid 70 and name ha)(resid 88 and name hn) 4.0 2.2 1.0  !!long
assign (resid 69 and name hn)(resid 88 and name hn) 4.0 2.2 1.0  !!long
assign (resid 71 and name hn)(resid 88 and name hn) 4.0 2.2 1.0  !!long

!Asn89
assign (resid 12 and name ha)(resid 89 and name hn) 4.0 2.2 1.0  !!3.0 1.2 0.5
assign (resid 88 and name ha)(resid 89 and name hn) 2.5 0.7 0.4
assign (resid 89 and name ha)(resid 89 and name hn) 3.0 1.2 0.5
assign (resid 68 and name ha)(resid 89 and name ha) 3.0 1.2 0.5  !!long
assign (resid 67 and name hn)(resid 90 and name hn) 4.0 2.2 1.0

!Val90

assign (resid 89 and name ha)(resid 90 and name hn) 2.5 0.7 0.4
assign (resid 90 and name ha)(resid 90 and name hn) 3.0 1.2 0.5
assign (resid 68 and name ha)(resid 90 and name hn) 4.0 2.2 1.0  !!long
!!assign (resid 50 and name ha)(resid 90 and name hn) 4.0 2.2 1.0  !!long   

!Val91

assign (resid 90 and name ha)(resid 91 and name hn) 2.5 0.7 0.4
assign (resid 91 and name ha)(resid 91 and name hn) 3.0 1.2 0.5
assign (resid 14 and name ha)(resid 91 and name hn)  4.0 2.2 1.0 !!long
assign (resid 15 and name hn)(resid 91 and name hn)  4.0 2.2 1.0 !!long

!Pro92

!Pro93

!Ser94

assign (resid 93 and name ha)(resid 94 and name hn) 2.5 0.7 0.4
assign (resid 93 and name ha)(resid 94 and name hn) 3.0 1.2 0.5

!Asn95

assign (resid 94 and name ha)(resid 95 and name hn) 2.5 0.7 0.4
assign (resid 94 and name ha)(resid 95 and name hn) 3.0 1.2 0.5


!Lys96

assign (resid 95 and name ha)(resid 96 and name hn) 2.5 0.7 0.4
assign (resid 96 and name ha)(resid 96 and name hn) 3.0 1.2 0.5

!!S~S bonds

assign (resid 7 and name hb#)(resid 84 and name hb#)   3.0 1.2 0.5
assign (resid 23 and name hb#)(resid 73  and name hb#)  3.0 1.2 0.5


  Entry H atom name         Submitted Coord H atom name
    1   1H    GLY   1          HT1       GLY   1   2.284  19.182  -6.031
    2   2H    GLY   1          HT2       GLY   1   0.638  18.802  -5.945
    3   3H    GLY   1          HT3       GLY   1   1.222  19.743  -7.223
    4   1HA   GLY   1          HA1       GLY   1   2.225  17.978  -8.284
    5   2HA   GLY   1          HA2       GLY   1   2.287  17.034  -6.804
    6    H    SER   2           HN       SER   2   0.966  15.358  -6.813
    7    HA   SER   2           HA       SER   2  -1.011  14.909  -8.741
    8   1HB   SER   2          HB2       SER   2  -0.699  13.631  -6.014
    9   2HB   SER   2          HB1       SER   2  -1.695  13.004  -7.328
   10    HG   SER   2           HG       SER   2   1.123  13.331  -7.322
   11    H    SER   3           HN       SER   3  -3.197  15.158  -8.782
   12    HA   SER   3           HA       SER   3  -4.397  16.669  -6.545
   13   1HB   SER   3          HB2       SER   3  -5.247  16.776  -9.448
   14   2HB   SER   3          HB1       SER   3  -5.807  17.807  -8.131
   15    HG   SER   3           HG       SER   3  -4.182  19.055  -8.539
   16    H    GLY   4           HN       GLY   4  -5.594  15.320  -5.394
   17   1HA   GLY   4          HA2       GLY   4  -7.676  14.236  -5.132
   18   2HA   GLY   4          HA1       GLY   4  -7.630  13.766  -6.804
   19    H    ALA   5           HN       ALA   5  -4.858  12.729  -6.560
   20    HA   ALA   5           HA       ALA   5  -5.374  10.449  -4.781
   21   1HB   ALA   5          HB1       ALA   5  -6.031   9.751  -7.004
   22   2HB   ALA   5          HB2       ALA   5  -4.580   8.893  -6.485
   23   3HB   ALA   5          HB3       ALA   5  -4.453  10.221  -7.638
   24    H    ARG   6           HN       ARG   6  -3.755   9.874  -3.571
   25    HA   ARG   6           HA       ARG   6  -1.029  10.690  -4.329
   26   1HB   ARG   6          HB2       ARG   6  -2.426  11.748  -2.212
   27   2HB   ARG   6          HB1       ARG   6  -1.573  10.417  -1.443
   28   1HG   ARG   6          HG2       ARG   6   0.452  11.392  -1.687
   29   2HG   ARG   6          HG1       ARG   6   0.021  12.164  -3.214
   30   1HD   ARG   6          HD2       ARG   6  -0.736  14.029  -2.204
   31   2HD   ARG   6          HD1       ARG   6  -1.456  13.137  -0.866
   32    HE   ARG   6           HE       ARG   6   1.185  12.928  -0.369
   33   1HH1  ARG   6          HH11      ARG   6  -0.868  15.674  -1.070
   34   2HH1  ARG   6          HH12      ARG   6   0.083  16.776  -0.134
   35   1HH2  ARG   6          HH21      ARG   6   2.427  14.383   0.861
   36   2HH2  ARG   6          HH22      ARG   6   1.950  16.045   0.960
   37    H    CYS   7           HN       CYS   7   0.018   8.841  -4.823
   38    HA   CYS   7           HA       CYS   7  -0.297   6.571  -2.995
   39   1HB   CYS   7          HB2       CYS   7  -0.332   6.178  -5.984
   40   2HB   CYS   7          HB1       CYS   7  -0.725   5.008  -4.728
   41    H    TYR   8           HN       TYR   8   1.534   5.651  -2.446
   42    HA   TYR   8           HA       TYR   8   3.751   5.262  -4.140
   43   1HB   TYR   8          HB2       TYR   8   5.357   6.740  -2.906
   44   2HB   TYR   8          HB1       TYR   8   4.183   7.614  -3.884
   45    HD1  TYR   8           HD1      TYR   8   2.160   8.652  -2.726
   46    HD2  TYR   8           HD2      TYR   8   5.565   7.148  -0.582
   47    HE1  TYR   8           HE1      TYR   8   1.500   9.997  -0.747
   48    HE2  TYR   8           HE2      TYR   8   4.916   8.488   1.402
   49    HH   TYR   8           HH       TYR   8   3.303  10.892   1.568
   50    H    VAL   9           HN       VAL   9   5.620   4.305  -2.868
   51    HA   VAL   9           HA       VAL   9   4.735   3.273  -0.268
   52    HB   VAL   9           HB       VAL   9   5.874   1.492  -2.419
   53   1HG1  VAL   9          HG11      VAL   9   6.111  -0.058  -0.840
   54   2HG1  VAL   9          HG12      VAL   9   4.462   0.188  -0.269
   55   3HG1  VAL   9          HG13      VAL   9   5.770   1.185   0.355
   56   1HG2  VAL   9          HG21      VAL   9   3.049   2.042  -1.577
   57   2HG2  VAL   9          HG22      VAL   9   3.506   0.491  -2.282
   58   3HG2  VAL   9          HG23      VAL   9   3.731   1.978  -3.202
   59    H    ASP  10           HN       ASP  10   6.284   2.915   1.212
   60    HA   ASP  10           HA       ASP  10   9.082   3.347   0.402
   61   1HB   ASP  10          HB2       ASP  10   7.610   4.379   2.828
   62   2HB   ASP  10          HB1       ASP  10   9.368   4.322   2.743
   63    H    GLY  11           HN       GLY  11   9.721   1.230   0.367
   64   1HA   GLY  11          HA2       GLY  11   9.939  -0.075   2.962
   65   2HA   GLY  11          HA1       GLY  11   9.029  -0.947   1.736
   66    H    SER  12           HN       SER  12  12.001  -0.684   3.123
   67    HA   SER  12           HA       SER  12  13.431  -1.348   0.649
   68   1HB   SER  12          HB2       SER  12  14.909  -1.151   3.224
   69   2HB   SER  12          HB1       SER  12  15.356  -0.565   1.622
   70    HG   SER  12           HG       SER  12  13.801   1.116   1.923
   71    H    GLU  13           HN       GLU  13  13.668  -3.337   0.149
   72    HA   GLU  13           HA       GLU  13  12.889  -5.535   1.591
   73   1HB   GLU  13          HB2       GLU  13  14.850  -6.186  -0.499
   74   2HB   GLU  13          HB1       GLU  13  13.187  -6.696  -0.335
   75   1HG   GLU  13          HG2       GLU  13  13.077  -5.585  -2.301
   76   2HG   GLU  13          HG1       GLU  13  12.705  -4.252  -1.221
   77    H    GLU  14           HN       GLU  14  13.861  -6.215   3.456
   78    HA   GLU  14           HA       GLU  14  16.434  -7.449   3.183
   79   1HB   GLU  14          HB2       GLU  14  16.372  -5.388   5.373
   80   2HB   GLU  14          HB1       GLU  14  17.725  -6.313   4.778
   81   1HG   GLU  14          HG2       GLU  14  17.699  -5.073   2.693
   82   2HG   GLU  14          HG1       GLU  14  16.312  -4.141   3.255
   83    H    ILE  15           HN       ILE  15  16.791  -9.059   4.795
   84    HA   ILE  15           HA       ILE  15  14.502 -10.061   6.117
   85    HB   ILE  15           HB       ILE  15  17.445 -10.607   6.604
   86   1HG1  ILE  15          HG12      ILE  15  15.392 -12.509   5.515
   87   2HG1  ILE  15          HG11      ILE  15  16.187 -11.344   4.468
   88   1HG2  ILE  15          HG21      ILE  15  16.702 -12.604   7.902
   89   2HG2  ILE  15          HG22      ILE  15  15.065 -11.947   7.888
   90   3HG2  ILE  15          HG23      ILE  15  16.361 -11.067   8.699
   91   1HD1  ILE  15          HD11      ILE  15  18.124 -12.482   4.468
   92   2HD1  ILE  15          HD12      ILE  15  17.092 -13.835   4.933
   93   3HD1  ILE  15          HD13      ILE  15  17.978 -12.936   6.166
   94    H    GLY  16           HN       GLY  16  13.484  -8.561   7.391
   95   1HA   GLY  16          HA2       GLY  16  13.108  -7.643   9.543
   96   2HA   GLY  16          HA1       GLY  16  14.822  -7.835   9.897
   97    H    SER  17           HN       SER  17  13.446  -6.390   7.033
   98    HA   SER  17           HA       SER  17  14.969  -3.946   7.462
   99   1HB   SER  17          HB2       SER  17  14.451  -5.367   5.231
  100   2HB   SER  17          HB1       SER  17  13.241  -4.122   5.117
  101    HG   SER  17           HG       SER  17  15.923  -3.482   5.673
  102    H    ASP  18           HN       ASP  18  13.447  -2.070   6.036
  103    HA   ASP  18           HA       ASP  18  11.224  -1.679   7.962
  104   1HB   ASP  18          HB2       ASP  18  13.219  -0.091   8.051
  105   2HB   ASP  18          HB1       ASP  18  12.675   0.528   6.496
  106    H    PHE  19           HN       PHE  19   9.218  -1.422   7.257
  107    HA   PHE  19           HA       PHE  19   8.744  -1.068   4.363
  108   1HB   PHE  19          HB2       PHE  19   7.755  -2.908   6.354
  109   2HB   PHE  19          HB1       PHE  19   6.439  -2.131   5.503
  110    HD1  PHE  19           HD1      PHE  19   7.575  -5.646   4.417
  111    HD2  PHE  19           HD2      PHE  19   5.418  -3.636   4.002
  112    HE1  PHE  19           HE1      PHE  19   6.313  -4.475   1.899
  113    HE2  PHE  19           HE2      PHE  19   7.517  -5.825   3.780
  114    HZ   PHE  19           HZ       PHE  19   8.640  -3.449   2.054
  115    H    LYS  20           HN       LYS  20   6.762   0.037   3.797
  116    HA   LYS  20           HA       LYS  20   5.114   1.381   5.619
  117   1HB   LYS  20          HB2       LYS  20   7.604   2.781   4.933
  118   2HB   LYS  20          HB1       LYS  20   6.154   3.739   4.673
  119   1HG   LYS  20          HG2       LYS  20   5.585   2.845   7.103
  120   2HG   LYS  20          HG1       LYS  20   7.344   2.734   7.192
  121   1HD   LYS  20          HD2       LYS  20   7.018   5.194   6.077
  122   2HD   LYS  20          HD1       LYS  20   5.601   5.096   7.124
  123   1HE   LYS  20          HE2       LYS  20   6.828   5.278   8.989
  124   2HE   LYS  20          HE1       LYS  20   8.065   4.170   8.395
  125   1HZ   LYS  20          HZ1       LYS  20   7.866   6.928   7.359
  126   2HZ   LYS  20          HZ2       LYS  20   9.193   5.880   7.331
  127   3HZ   LYS  20          HZ3       LYS  20   8.710   6.593   8.787
  128    H    ILE  21           HN       ILE  21   3.330   2.139   4.600
  129    HA   ILE  21           HA       ILE  21   3.465   2.535   1.683
  130    HB   ILE  21           HB       ILE  21   1.008   1.323   2.875
  131   1HG1  ILE  21          HG12      ILE  21   3.279  -0.369   1.821
  132   2HG1  ILE  21          HG11      ILE  21   3.011  -0.101   3.540
  133   1HG2  ILE  21          HG21      ILE  21   0.913   0.332   0.560
  134   2HG2  ILE  21          HG22      ILE  21   2.307   1.337   0.167
  135   3HG2  ILE  21          HG23      ILE  21   0.787   2.089   0.650
  136   1HD1  ILE  21          HD11      ILE  21   0.866  -1.170   3.420
  137   2HD1  ILE  21          HD12      ILE  21   2.088  -2.231   2.719
  138   3HD1  ILE  21          HD13      ILE  21   1.002  -1.323   1.669
  139    H    LYS  22           HN       LYS  22   2.089   4.150   0.873
  140    HA   LYS  22           HA       LYS  22   0.355   5.496   2.807
  141   1HB   LYS  22          HB2       LYS  22   2.454   6.926   1.174
  142   2HB   LYS  22          HB1       LYS  22   1.225   7.711   2.161
  143   1HG   LYS  22          HG2       LYS  22   2.235   6.241   4.066
  144   2HG   LYS  22          HG1       LYS  22   3.636   6.177   2.998
  145   1HD   LYS  22          HD2       LYS  22   3.731   8.614   2.960
  146   2HD   LYS  22          HD1       LYS  22   2.307   8.695   3.995
  147   1HE   LYS  22          HE2       LYS  22   3.608   8.573   5.787
  148   2HE   LYS  22          HE1       LYS  22   4.193   6.996   5.260
  149   1HZ   LYS  22          HZ1       LYS  22   6.028   8.497   5.571
  150   2HZ   LYS  22          HZ2       LYS  22   5.343   9.632   4.521
  151   3HZ   LYS  22          HZ3       LYS  22   5.878   8.143   3.924
  152    H    CYS  23           HN       CYS  23  -1.552   6.053   2.005
  153    HA   CYS  23           HA       CYS  23  -1.839   6.764  -0.783
  154   1HB   CYS  23          HB2       CYS  23  -2.053   4.208  -0.572
  155   2HB   CYS  23          HB1       CYS  23  -3.588   4.544   0.221
  156    H    GLU  24           HN       GLU  24  -2.909   8.618  -0.632
  157    HA   GLU  24           HA       GLU  24  -5.355   8.702   0.989
  158   1HB   GLU  24          HB2       GLU  24  -3.529  11.081   0.838
  159   2HB   GLU  24          HB1       GLU  24  -4.840  10.777   1.965
  160   1HG   GLU  24          HG2       GLU  24  -3.568   9.414   3.292
  161   2HG   GLU  24          HG1       GLU  24  -2.472   8.970   1.988
  162    HA   PRO  25           HA       PRO  25  -6.626  10.644  -2.899
  163   1HB   PRO  25          HB2       PRO  25  -9.278  10.165  -2.611
  164   2HB   PRO  25          HB1       PRO  25  -8.127   8.939  -3.135
  165   1HG   PRO  25          HG2       PRO  25  -9.593   9.121  -0.627
  166   2HG   PRO  25          HG1       PRO  25  -8.660   7.765  -1.272
  167   1HD   PRO  25          HD2       PRO  25  -7.884   9.753   0.718
  168   2HD   PRO  25          HD1       PRO  25  -7.085   8.230   0.277
  169    H    LYS  26           HN       LYS  26  -6.291  12.824  -2.561
  170    HA   LYS  26           HA       LYS  26  -8.418  14.275  -1.101
  171   1HB   LYS  26          HB2       LYS  26  -5.677  15.416  -1.550
  172   2HB   LYS  26          HB1       LYS  26  -6.874  15.868  -0.347
  173   1HG   LYS  26          HG2       LYS  26  -5.468  13.215  -0.331
  174   2HG   LYS  26          HG1       LYS  26  -4.844  14.643   0.496
  175   1HD   LYS  26          HD2       LYS  26  -7.373  14.630   1.424
  176   2HD   LYS  26          HD1       LYS  26  -7.130  12.900   1.171
  177   1HE   LYS  26          HE2       LYS  26  -6.483  13.407   3.413
  178   2HE   LYS  26          HE1       LYS  26  -5.017  13.081   2.488
  179   1HZ   LYS  26          HZ1       LYS  26  -5.108  15.676   2.177
  180   2HZ   LYS  26          HZ2       LYS  26  -4.404  14.980   3.548
  181   3HZ   LYS  26          HZ3       LYS  26  -5.976  15.599   3.627
  182    H    GLU  27           HN       GLU  27  -9.718  14.565  -3.033
  183    HA   GLU  27           HA       GLU  27  -8.443  16.283  -5.070
  184   1HB   GLU  27          HB2       GLU  27  -9.507  14.114  -5.818
  185   2HB   GLU  27          HB1       GLU  27 -11.053  14.792  -5.343
  186   1HG   GLU  27          HG2       GLU  27 -11.217  16.010  -7.191
  187   2HG   GLU  27          HG1       GLU  27  -9.554  16.577  -7.069
  188    H    GLY  28           HN       GLY  28  -8.670  18.274  -4.103
  189   1HA   GLY  28          HA2       GLY  28  -9.687  20.268  -3.594
  190   2HA   GLY  28          HA1       GLY  28 -11.059  19.693  -4.519
  191    H    SER  29           HN       SER  29 -12.085  17.685  -3.031
  192    HA   SER  29           HA       SER  29 -12.579  18.755  -0.358
  193   1HB   SER  29          HB2       SER  29 -14.797  17.383  -1.808
  194   2HB   SER  29          HB1       SER  29 -14.868  18.685  -0.620
  195    HG   SER  29           HG       SER  29 -14.366  18.820  -3.384
  196    H    LEU  30           HN       LEU  30 -13.705  16.973   1.006
  197    HA   LEU  30           HA       LEU  30 -11.995  14.782   1.184
  198   1HB   LEU  30          HB2       LEU  30 -14.826  14.704   2.187
  199   2HB   LEU  30          HB1       LEU  30 -13.401  13.956   2.884
  200    HG   LEU  30           HG       LEU  30 -12.726  16.600   3.011
  201   1HD1  LEU  30          HD11      LEU  30 -15.482  16.743   4.044
  202   2HD1  LEU  30          HD12      LEU  30 -15.308  16.810   2.291
  203   3HD1  LEU  30          HD13      LEU  30 -14.476  17.989   3.305
  204   1HD2  LEU  30          HD21      LEU  30 -12.971  14.577   4.751
  205   2HD2  LEU  30          HD22      LEU  30 -14.324  15.579   5.277
  206   3HD2  LEU  30          HD23      LEU  30 -12.692  16.247   5.245
  207    HA   PRO  31           HA       PRO  31 -13.437  12.056  -2.023
  208   1HB   PRO  31          HB2       PRO  31 -12.527   9.684  -1.043
  209   2HB   PRO  31          HB1       PRO  31 -11.479  10.888  -1.800
  210   1HG   PRO  31          HG2       PRO  31 -11.979  10.374   1.109
  211   2HG   PRO  31          HG1       PRO  31 -10.442  10.675   0.275
  212   1HD   PRO  31          HD2       PRO  31 -11.707  12.606   1.651
  213   2HD   PRO  31          HD1       PRO  31 -10.803  12.957   0.163
  214    H    LEU  32           HN       LEU  32 -14.714  10.031  -2.333
  215    HA   LEU  32           HA       LEU  32 -16.884   9.945  -0.372
  216   1HB   LEU  32          HB2       LEU  32 -16.687   9.517  -3.285
  217   2HB   LEU  32          HB1       LEU  32 -17.804   8.459  -2.442
  218    HG   LEU  32           HG       LEU  32 -17.877  11.477  -2.448
  219   1HD1  LEU  32          HD11      LEU  32 -19.624  11.362  -3.932
  220   2HD1  LEU  32          HD12      LEU  32 -20.040   9.708  -3.482
  221   3HD1  LEU  32          HD13      LEU  32 -18.627  10.019  -4.491
  222   1HD2  LEU  32          HD21      LEU  32 -20.233  10.737  -1.412
  223   2HD2  LEU  32          HD22      LEU  32 -18.821  11.111  -0.424
  224   3HD2  LEU  32          HD23      LEU  32 -19.221   9.433  -0.791
  225    H    GLN  33           HN       GLN  33 -15.191   7.595  -2.468
  226    HA   GLN  33           HA       GLN  33 -15.013   5.770  -0.200
  227   1HB   GLN  33          HB2       GLN  33 -16.026   3.913  -1.411
  228   2HB   GLN  33          HB1       GLN  33 -17.169   5.241  -1.260
  229   1HG   GLN  33          HG2       GLN  33 -16.306   5.912  -3.612
  230   2HG   GLN  33          HG1       GLN  33 -15.734   4.246  -3.675
  231   1HE2  GLN  33          HE21      GLN  33 -17.109   3.523  -5.228
  232   2HE2  GLN  33          HE22      GLN  33 -18.820   3.408  -5.017
  233    H    TYR  34           HN       TYR  34 -13.340   4.300  -0.337
  234    HA   TYR  34           HA       TYR  34 -11.885   3.888  -2.776
  235   1HB   TYR  34          HB2       TYR  34  -9.797   4.904  -2.107
  236   2HB   TYR  34          HB1       TYR  34 -11.063   6.123  -2.047
  237    HD1  TYR  34           HD1      TYR  34 -12.312   6.089   0.440
  238    HD2  TYR  34           HD2      TYR  34  -8.228   5.059  -0.412
  239    HE1  TYR  34           HE1      TYR  34 -11.696   6.616   2.787
  240    HE2  TYR  34           HE2      TYR  34  -7.600   5.582   1.933
  241    HH   TYR  34           HH       TYR  34  -9.749   7.197   4.107
  242    H    GLU  35           HN       GLU  35 -10.515   2.115  -2.674
  243    HA   GLU  35           HA       GLU  35 -10.022   0.862  -0.084
  244   1HB   GLU  35          HB2       GLU  35 -11.588  -0.431  -2.322
  245   2HB   GLU  35          HB1       GLU  35 -10.871  -1.336  -0.995
  246   1HG   GLU  35          HG2       GLU  35 -12.242  -0.158   0.603
  247   2HG   GLU  35          HG1       GLU  35 -12.900   0.863  -0.674
  248    H    TRP  36           HN       TRP  36  -8.220  -0.462  -0.051
  249    HA   TRP  36           HA       TRP  36  -6.386  -0.139  -2.260
  250   1HB   TRP  36          HB2       TRP  36  -6.159  -1.407   0.458
  251   2HB   TRP  36          HB1       TRP  36  -4.876  -1.543  -0.735
  252    HD1  TRP  36           HD1      TRP  36  -6.805   1.739  -0.319
  253    HE1  TRP  36           HE1      TRP  36  -5.209   3.517   0.636
  254    HE3  TRP  36           HE3      TRP  36  -2.747  -1.264   0.618
  255    HZ2  TRP  36           HZ2      TRP  36  -2.541   3.649   1.649
  256    HZ3  TRP  36           HZ3      TRP  36  -0.699  -0.242   1.578
  257    HH2  TRP  36           HH2      TRP  36  -0.601   2.171   2.081
  258    H    GLN  37           HN       GLN  37  -5.226  -1.866  -3.261
  259    HA   GLN  37           HA       GLN  37  -6.360  -4.545  -3.128
  260   1HB   GLN  37          HB2       GLN  37  -6.317  -2.857  -5.627
  261   2HB   GLN  37          HB1       GLN  37  -6.341  -4.614  -5.693
  262   1HG   GLN  37          HG2       GLN  37  -8.439  -4.608  -4.409
  263   2HG   GLN  37          HG1       GLN  37  -8.421  -2.845  -4.427
  264   1HE2  GLN  37          HE21      GLN  37 -10.476  -4.492  -5.461
  265   2HE2  GLN  37          HE22      GLN  37 -10.571  -4.214  -7.163
  266    H    LYS  38           HN       LYS  38  -4.751  -6.072  -3.288
  267    HA   LYS  38           HA       LYS  38  -2.226  -5.288  -4.554
  268   1HB   LYS  38          HB2       LYS  38  -1.956  -6.629  -1.915
  269   2HB   LYS  38          HB1       LYS  38  -0.891  -5.484  -2.707
  270   1HG   LYS  38          HG2       LYS  38  -1.662  -4.265  -0.929
  271   2HG   LYS  38          HG1       LYS  38  -2.788  -3.775  -2.189
  272   1HD   LYS  38          HD2       LYS  38  -4.228  -5.747  -1.324
  273   2HD   LYS  38          HD1       LYS  38  -3.214  -5.641   0.116
  274   1HE   LYS  38          HE2       LYS  38  -3.817  -3.211   0.244
  275   2HE   LYS  38          HE1       LYS  38  -4.982  -3.501  -1.049
  276   1HZ   LYS  38          HZ1       LYS  38  -5.678  -5.414   0.643
  277   2HZ   LYS  38          HZ2       LYS  38  -6.340  -3.858   0.698
  278   3HZ   LYS  38          HZ3       LYS  38  -5.086  -4.280   1.752
  279    H    LEU  39           HN       LEU  39  -0.653  -7.114  -4.656
  280    HA   LEU  39           HA       LEU  39  -1.899  -9.742  -4.605
  281   1HB   LEU  39          HB2       LEU  39  -0.148  -8.723  -6.852
  282   2HB   LEU  39          HB1       LEU  39  -0.863 -10.318  -6.726
  283    HG   LEU  39           HG       LEU  39  -2.396  -7.743  -7.092
  284   1HD1  LEU  39          HD11      LEU  39  -2.934  -9.132  -9.289
  285   2HD1  LEU  39          HD12      LEU  39  -1.322  -9.771  -8.966
  286   3HD1  LEU  39          HD13      LEU  39  -1.557  -8.036  -9.181
  287   1HD2  LEU  39          HD21      LEU  39  -3.962  -9.035  -6.063
  288   2HD2  LEU  39          HD22      LEU  39  -3.201 -10.548  -6.555
  289   3HD2  LEU  39          HD23      LEU  39  -4.158  -9.624  -7.713
  290    H    SER  40           HN       SER  40  -0.780 -10.331  -2.855
  291    HA   SER  40           HA       SER  40   2.126 -10.502  -3.138
  292   1HB   SER  40          HB2       SER  40   0.634  -9.388  -0.755
  293   2HB   SER  40          HB1       SER  40   2.309  -9.931  -0.672
  294    HG   SER  40           HG       SER  40   2.653  -7.918  -1.236
  295    H    ASP  41           HN       ASP  41   2.780 -12.467  -2.819
  296    HA   ASP  41           HA       ASP  41   1.236 -14.682  -2.369
  297   1HB   ASP  41          HB2       ASP  41   4.113 -14.370  -1.490
  298   2HB   ASP  41          HB1       ASP  41   3.283 -15.894  -1.794
  299    H    SER  42           HN       SER  42   2.469 -12.501   0.034
  300    HA   SER  42           HA       SER  42   1.740 -14.207   2.267
  301   1HB   SER  42          HB2       SER  42   3.089 -11.545   2.052
  302   2HB   SER  42          HB1       SER  42   2.469 -12.143   3.592
  303    HG   SER  42           HG       SER  42   4.783 -12.673   2.650
  304    H    GLN  43           HN       GLN  43  -0.191 -12.768   0.329
  305    HA   GLN  43           HA       GLN  43  -1.666 -10.751   1.126
  306   1HB   GLN  43          HB2       GLN  43  -2.452 -13.386   0.003
  307   2HB   GLN  43          HB1       GLN  43  -3.726 -12.277   0.474
  308   1HG   GLN  43          HG2       GLN  43  -3.395 -10.955  -1.274
  309   2HG   GLN  43          HG1       GLN  43  -1.646 -11.014  -1.128
  310   1HE2  GLN  43          HE21      GLN  43  -1.181 -13.726  -1.430
  311   2HE2  GLN  43          HE22      GLN  43  -1.641 -14.214  -3.021
  312    H    LYS  44           HN       LYS  44  -1.342 -13.407   3.374
  313    HA   LYS  44           HA       LYS  44  -3.922 -13.076   4.564
  314   1HB   LYS  44          HB2       LYS  44  -1.407 -14.219   5.788
  315   2HB   LYS  44          HB1       LYS  44  -3.058 -14.488   6.328
  316   1HG   LYS  44          HG2       LYS  44  -3.566 -15.828   4.472
  317   2HG   LYS  44          HG1       LYS  44  -2.134 -15.291   3.590
  318   1HD   LYS  44          HD2       LYS  44  -0.737 -16.388   5.344
  319   2HD   LYS  44          HD1       LYS  44  -2.219 -17.050   6.038
  320   1HE   LYS  44          HE2       LYS  44  -1.296 -17.504   3.204
  321   2HE   LYS  44          HE1       LYS  44  -1.026 -18.628   4.535
  322   1HZ   LYS  44          HZ1       LYS  44  -2.975 -19.184   3.159
  323   2HZ   LYS  44          HZ2       LYS  44  -3.702 -17.728   3.619
  324   3HZ   LYS  44          HZ3       LYS  44  -3.377 -18.913   4.781
  325    H    MET  45           HN       MET  45  -4.233 -10.967   5.032
  326    HA   MET  45           HA       MET  45  -2.991  -9.948   7.437
  327   1HB   MET  45          HB2       MET  45  -2.529  -8.771   4.743
  328   2HB   MET  45          HB1       MET  45  -2.842  -7.653   6.061
  329   1HG   MET  45          HG2       MET  45  -0.998  -8.902   7.314
  330   2HG   MET  45          HG1       MET  45  -0.581  -9.589   5.745
  331   1HE   MET  45          HE1       MET  45   0.374  -6.594   8.090
  332   2HE   MET  45          HE2       MET  45   1.822  -6.544   7.085
  333   3HE   MET  45          HE3       MET  45   1.209  -8.090   7.672
  334    HA   PRO  46           HA       PRO  46  -7.567  -9.219   6.849
  335   1HB   PRO  46          HB2       PRO  46  -7.588  -9.846   9.737
  336   2HB   PRO  46          HB1       PRO  46  -8.609 -10.479   8.443
  337   1HG   PRO  46          HG2       PRO  46  -6.702 -11.982   9.569
  338   2HG   PRO  46          HG1       PRO  46  -7.072 -12.098   7.839
  339   1HD   PRO  46          HD2       PRO  46  -4.802 -10.701   9.205
  340   2HD   PRO  46          HD1       PRO  46  -4.802 -11.649   7.702
  341    H    THR  47           HN       THR  47  -6.009  -8.469   9.961
  342    HA   THR  47           HA       THR  47  -7.399  -6.045  10.304
  343    HB   THR  47           HB       THR  47  -5.273  -5.636  11.870
  344    HG1  THR  47           HG1      THR  47  -4.070  -7.370  11.141
  345   1HG2  THR  47          HG21      THR  47  -7.754  -7.099  12.225
  346   2HG2  THR  47          HG22      THR  47  -6.968  -5.918  13.272
  347   3HG2  THR  47          HG23      THR  47  -6.481  -7.611  13.332
  348    H    SER  48           HN       SER  48  -4.322  -6.879   8.826
  349    HA   SER  48           HA       SER  48  -3.482  -4.193   8.536
  350   1HB   SER  48          HB2       SER  48  -2.243  -5.821   6.536
  351   2HB   SER  48          HB1       SER  48  -1.539  -5.178   8.018
  352    HG   SER  48           HG       SER  48  -1.905  -7.033   9.025
  353    H    TRP  49           HN       TRP  49  -5.206  -6.430   6.413
  354    HA   TRP  49           HA       TRP  49  -5.186  -4.570   4.246
  355   1HB   TRP  49          HB2       TRP  49  -6.611  -7.164   4.718
  356   2HB   TRP  49          HB1       TRP  49  -7.061  -6.130   3.365
  357    HD1  TRP  49           HD1      TRP  49  -3.428  -6.529   4.528
  358    HE1  TRP  49           HE1      TRP  49  -2.055  -7.600   2.636
  359    HE3  TRP  49           HE3      TRP  49  -7.265  -7.601   1.279
  360    HZ2  TRP  49           HZ2      TRP  49  -2.524  -8.763   0.075
  361    HZ3  TRP  49           HZ3      TRP  49  -6.722  -8.695  -0.884
  362    HH2  TRP  49           HH2      TRP  49  -4.397  -9.261  -1.472
  363    H    LEU  50           HN       LEU  50  -7.011  -4.848   7.130
  364    HA   LEU  50           HA       LEU  50  -9.404  -3.580   6.192
  365   1HB   LEU  50          HB2       LEU  50  -8.200  -4.108   8.884
  366   2HB   LEU  50          HB1       LEU  50  -9.531  -2.975   8.748
  367    HG   LEU  50           HG       LEU  50  -9.599  -5.881   7.932
  368   1HD1  LEU  50          HD11      LEU  50 -11.141  -6.133   9.806
  369   2HD1  LEU  50          HD12      LEU  50 -10.914  -4.435  10.227
  370   3HD1  LEU  50          HD13      LEU  50  -9.564  -5.563  10.352
  371   1HD2  LEU  50          HD21      LEU  50 -11.465  -3.607   7.532
  372   2HD2  LEU  50          HD22      LEU  50 -12.152  -5.180   7.936
  373   3HD2  LEU  50          HD23      LEU  50 -11.141  -5.002   6.503
  374    H    ALA  51           HN       ALA  51  -6.519  -2.524   7.934
  375    HA   ALA  51           HA       ALA  51  -7.086   0.234   7.946
  376   1HB   ALA  51          HB1       ALA  51  -5.365  -0.268   9.384
  377   2HB   ALA  51          HB2       ALA  51  -4.448   0.319   7.996
  378   3HB   ALA  51          HB3       ALA  51  -4.623  -1.415   8.269
  379    H    GLU  52           HN       GLU  52  -5.834  -1.952   5.539
  380    HA   GLU  52           HA       GLU  52  -4.894   0.079   3.760
  381   1HB   GLU  52          HB2       GLU  52  -5.498  -2.860   3.381
  382   2HB   GLU  52          HB1       GLU  52  -4.867  -1.834   2.102
  383   1HG   GLU  52          HG2       GLU  52  -2.829  -1.517   3.189
  384   2HG   GLU  52          HG1       GLU  52  -3.463  -2.069   4.736
  385    H    MET  53           HN       MET  53  -7.986  -1.516   4.352
  386    HA   MET  53           HA       MET  53  -9.285  -0.890   1.935
  387   1HB   MET  53          HB2       MET  53 -10.404  -0.913   4.755
  388   2HB   MET  53          HB1       MET  53 -11.389  -0.798   3.303
  389   1HG   MET  53          HG2       MET  53 -10.248  -2.988   2.603
  390   2HG   MET  53          HG1       MET  53  -9.770  -3.108   4.294
  391   1HE   MET  53          HE1       MET  53 -13.519  -2.871   2.168
  392   2HE   MET  53          HE2       MET  53 -13.278  -4.610   2.337
  393   3HE   MET  53          HE3       MET  53 -12.000  -3.606   1.652
  394    H    THR  54           HN       THR  54  -8.586   0.939   4.816
  395    HA   THR  54           HA       THR  54  -8.601   3.394   3.308
  396    HB   THR  54           HB       THR  54  -9.914   4.622   5.011
  397    HG1  THR  54           HG1      THR  54 -10.069   3.442   6.781
  398   1HG2  THR  54          HG21      THR  54 -12.038   4.188   4.175
  399   2HG2  THR  54          HG22      THR  54 -11.692   2.476   3.927
  400   3HG2  THR  54          HG23      THR  54 -10.955   3.687   2.876
  401    H    SER  55           HN       SER  55  -6.477   3.592   3.677
  402    HA   SER  55           HA       SER  55  -5.497   3.390   6.430
  403   1HB   SER  55          HB2       SER  55  -3.237   3.453   4.918
  404   2HB   SER  55          HB1       SER  55  -4.081   1.981   5.393
  405    HG   SER  55           HG       SER  55  -5.178   2.038   3.409
  406    H    SER  56           HN       SER  56  -4.281   5.197   3.622
  407    HA   SER  56           HA       SER  56  -3.960   7.490   3.387
  408   1HB   SER  56          HB2       SER  56  -4.014   7.878   6.375
  409   2HB   SER  56          HB1       SER  56  -4.237   9.085   5.111
  410    HG   SER  56           HG       SER  56  -6.192   7.769   4.580
  411    H    VAL  57           HN       VAL  57  -2.614   5.734   6.115
  412    HA   VAL  57           HA       VAL  57   0.048   5.934   5.032
  413    HB   VAL  57           HB       VAL  57   0.065   6.692   7.886
  414   1HG1  VAL  57          HG11      VAL  57   1.941   6.446   6.009
  415   2HG1  VAL  57          HG12      VAL  57   2.104   7.527   7.391
  416   3HG1  VAL  57          HG13      VAL  57   1.588   8.164   5.830
  417   1HG2  VAL  57          HG21      VAL  57  -0.619   8.800   5.836
  418   2HG2  VAL  57          HG22      VAL  57  -0.345   9.043   7.561
  419   3HG2  VAL  57          HG23      VAL  57  -1.759   8.145   7.011
  420    H    ILE  58           HN       ILE  58   1.228   4.134   5.589
  421    HA   ILE  58           HA       ILE  58   0.275   2.484   7.818
  422    HB   ILE  58           HB       ILE  58   0.761   1.316   5.078
  423   1HG1  ILE  58          HG12      ILE  58  -1.869   1.849   6.480
  424   2HG1  ILE  58          HG11      ILE  58  -1.263   2.725   5.077
  425   1HG2  ILE  58          HG21      ILE  58   1.200  -0.298   6.759
  426   2HG2  ILE  58          HG22      ILE  58  -0.411  -0.654   6.135
  427   3HG2  ILE  58          HG23      ILE  58  -0.227   0.174   7.682
  428   1HD1  ILE  58          HD11      ILE  58  -1.161   0.165   4.189
  429   2HD1  ILE  58          HD12      ILE  58  -2.506   1.274   3.922
  430   3HD1  ILE  58          HD13      ILE  58  -2.568   0.115   5.250
  431    H    SER  59           HN       SER  59   1.748   0.928   8.579
  432    HA   SER  59           HA       SER  59   4.508   1.144   7.587
  433   1HB   SER  59          HB2       SER  59   3.931   0.848  10.527
  434   2HB   SER  59          HB1       SER  59   5.408   1.404   9.739
  435    HG   SER  59           HG       SER  59   2.939   2.798   9.862
  436    H    VAL  60           HN       VAL  60   5.516  -0.800   7.335
  437    HA   VAL  60           HA       VAL  60   4.241  -3.150   8.572
  438    HB   VAL  60           HB       VAL  60   5.447  -3.731   5.955
  439   1HG1  VAL  60          HG11      VAL  60   4.393  -5.562   6.712
  440   2HG1  VAL  60          HG12      VAL  60   3.007  -4.831   5.903
  441   3HG1  VAL  60          HG13      VAL  60   3.216  -4.637   7.644
  442   1HG2  VAL  60          HG21      VAL  60   3.172  -1.819   6.159
  443   2HG2  VAL  60          HG22      VAL  60   3.128  -3.049   4.896
  444   3HG2  VAL  60          HG23      VAL  60   4.470  -1.906   4.967
  445    H    LYS  61           HN       LYS  61   5.715  -5.123   8.354
  446    HA   LYS  61           HA       LYS  61   8.455  -4.254   8.989
  447   1HB   LYS  61          HB2       LYS  61   6.924  -6.698   9.897
  448   2HB   LYS  61          HB1       LYS  61   8.606  -6.368  10.289
  449   1HG   LYS  61          HG2       LYS  61   7.934  -4.342  11.475
  450   2HG   LYS  61          HG1       LYS  61   6.246  -4.672  11.079
  451   1HD   LYS  61          HD2       LYS  61   6.366  -6.773  12.329
  452   2HD   LYS  61          HD1       LYS  61   8.054  -6.443  12.723
  453   1HE   LYS  61          HE2       LYS  61   7.447  -4.521  14.011
  454   2HE   LYS  61          HE1       LYS  61   5.773  -4.622  13.467
  455   1HZ   LYS  61          HZ1       LYS  61   6.768  -7.003  14.773
  456   2HZ   LYS  61          HZ2       LYS  61   5.297  -6.192  14.972
  457   3HZ   LYS  61          HZ3       LYS  61   6.681  -5.641  15.772
  458    H    ASN  62           HN       ASN  62  10.156  -5.098   7.882
  459    HA   ASN  62           HA       ASN  62   9.600  -6.819   5.576
  460   1HB   ASN  62          HB2       ASN  62  11.915  -5.201   6.443
  461   2HB   ASN  62          HB1       ASN  62  12.166  -6.446   5.265
  462   1HD2  ASN  62          HD21      ASN  62  10.182  -3.626   5.956
  463   2HD2  ASN  62          HD22      ASN  62  10.093  -3.078   4.322
  464    H    ALA  63           HN       ALA  63   9.698  -7.716   8.487
  465    HA   ALA  63           HA       ALA  63  11.925  -9.160   9.152
  466   1HB   ALA  63          HB1       ALA  63   9.508  -8.823  10.269
  467   2HB   ALA  63          HB2       ALA  63  10.677 -10.025  10.817
  468   3HB   ALA  63          HB3       ALA  63   9.366 -10.498   9.735
  469    H    SER  64           HN       SER  64   9.644  -9.902   6.639
  470    HA   SER  64           HA       SER  64  10.900 -12.545   6.302
  471   1HB   SER  64          HB2       SER  64   8.458 -12.043   4.752
  472   2HB   SER  64          HB1       SER  64   8.902 -13.429   5.743
  473    HG   SER  64           HG       SER  64   7.840 -12.608   7.362
  474    H    SER  65           HN       SER  65  12.232 -12.793   4.672
  475    HA   SER  65           HA       SER  65  12.664 -10.757   2.722
  476   1HB   SER  65          HB2       SER  65  14.122 -12.789   1.751
  477   2HB   SER  65          HB1       SER  65  14.647 -11.806   3.118
  478    HG   SER  65           HG       SER  65  14.381 -14.362   3.129
  479    H    GLU  66           HN       GLU  66  10.146 -12.824   2.811
  480    HA   GLU  66           HA       GLU  66  10.137 -13.291  -0.077
  481   1HB   GLU  66          HB2       GLU  66   8.606 -14.609   2.162
  482   2HB   GLU  66          HB1       GLU  66   8.235 -14.864   0.461
  483   1HG   GLU  66          HG2       GLU  66  10.537 -15.689   0.120
  484   2HG   GLU  66          HG1       GLU  66  10.822 -15.517   1.851
  485    H    TYR  67           HN       TYR  67   9.242 -10.874   1.849
  486    HA   TYR  67           HA       TYR  67   6.470 -10.636   1.036
  487   1HB   TYR  67          HB2       TYR  67   8.220  -9.279   2.970
  488   2HB   TYR  67          HB1       TYR  67   7.073  -8.219   2.167
  489    HD1  TYR  67           HD1      TYR  67   4.572  -9.164   2.085
  490    HD2  TYR  67           HD2      TYR  67   7.572 -10.305   4.938
  491    HE1  TYR  67           HE1      TYR  67   2.792  -9.866   3.668
  492    HE2  TYR  67           HE2      TYR  67   5.803 -11.023   6.525
  493    HH   TYR  67           HH       TYR  67   3.442 -11.723   6.475
  494    H    SER  68           HN       SER  68   7.591 -10.781  -1.268
  495    HA   SER  68           HA       SER  68   7.923  -8.014  -2.227
  496   1HB   SER  68          HB2       SER  68   9.920  -9.318  -2.689
  497   2HB   SER  68          HB1       SER  68   8.955 -10.600  -3.421
  498    HG   SER  68           HG       SER  68   8.556  -9.332  -5.148
  499    H    GLY  69           HN       GLY  69   6.093  -7.269  -3.107
  500   1HA   GLY  69          HA2       GLY  69   4.717  -8.916  -5.068
  501   2HA   GLY  69          HA1       GLY  69   3.787  -8.519  -3.633
  502    H    THR  70           HN       THR  70   2.808  -7.775  -6.000
  503    HA   THR  70           HA       THR  70   3.518  -4.962  -6.392
  504    HB   THR  70           HB       THR  70   1.662  -5.380  -8.278
  505    HG1  THR  70           HG1      THR  70   2.845  -7.937  -7.978
  506   1HG2  THR  70          HG21      THR  70   4.260  -6.652  -8.908
  507   2HG2  THR  70          HG22      THR  70   4.266  -4.959  -8.413
  508   3HG2  THR  70          HG23      THR  70   3.325  -5.465  -9.816
  509    H    TYR  71           HN       TYR  71   2.481  -3.615  -5.078
  510    HA   TYR  71           HA       TYR  71  -0.154  -4.251  -4.066
  511   1HB   TYR  71          HB2       TYR  71   2.000  -2.383  -3.363
  512   2HB   TYR  71          HB1       TYR  71   0.387  -1.713  -3.177
  513    HD1  TYR  71           HD1      TYR  71   1.672  -5.190  -2.567
  514    HD2  TYR  71           HD2      TYR  71  -0.081  -1.635  -0.910
  515    HE1  TYR  71           HE1      TYR  71   1.429  -6.335  -0.377
  516    HE2  TYR  71           HE2      TYR  71  -0.329  -2.768   1.281
  517    HH   TYR  71           HH       TYR  71  -0.125  -6.054   1.701
  518    H    SER  72           HN       SER  72  -1.744  -2.320  -3.978
  519    HA   SER  72           HA       SER  72  -1.712  -0.538  -6.219
  520   1HB   SER  72          HB2       SER  72  -2.476  -2.956  -7.020
  521   2HB   SER  72          HB1       SER  72  -4.022  -2.421  -6.362
  522    HG   SER  72           HG       SER  72  -3.636  -1.921  -8.632
  523    H    CYS  73           HN       CYS  73  -3.375   0.998  -6.153
  524    HA   CYS  73           HA       CYS  73  -5.071   0.911  -3.746
  525   1HB   CYS  73          HB2       CYS  73  -2.933   2.568  -3.994
  526   2HB   CYS  73          HB1       CYS  73  -4.197   3.571  -4.686
  527    H    THR  74           HN       THR  74  -7.153   1.737  -3.965
  528    HA   THR  74           HA       THR  74  -7.883   2.753  -6.622
  529    HB   THR  74           HB       THR  74 -10.077   1.214  -5.664
  530    HG1  THR  74           HG1      THR  74  -9.145  -0.822  -5.536
  531   1HG2  THR  74          HG21      THR  74  -8.728   1.629  -8.063
  532   2HG2  THR  74          HG22      THR  74 -10.199   0.692  -7.804
  533   3HG2  THR  74          HG23      THR  74  -8.627  -0.105  -7.756
  534    H    VAL  75           HN       VAL  75  -9.137   4.491  -6.597
  535    HA   VAL  75           HA       VAL  75 -10.626   5.135  -4.140
  536    HB   VAL  75           HB       VAL  75  -9.378   7.308  -5.782
  537   1HG1  VAL  75          HG11      VAL  75  -9.804   7.443  -2.850
  538   2HG1  VAL  75          HG12      VAL  75 -11.216   7.486  -3.902
  539   3HG1  VAL  75          HG13      VAL  75  -9.951   8.701  -4.076
  540   1HG2  VAL  75          HG21      VAL  75  -7.782   7.038  -3.498
  541   2HG2  VAL  75          HG22      VAL  75  -7.314   6.722  -5.168
  542   3HG2  VAL  75          HG23      VAL  75  -7.925   5.412  -4.161
  543    H    ARG  76           HN       ARG  76 -12.604   6.171  -4.461
  544    HA   ARG  76           HA       ARG  76 -13.377   6.663  -7.246
  545   1HB   ARG  76          HB2       ARG  76 -15.071   5.099  -5.309
  546   2HB   ARG  76          HB1       ARG  76 -15.452   5.468  -6.983
  547   1HG   ARG  76          HG2       ARG  76 -13.526   4.115  -7.698
  548   2HG   ARG  76          HG1       ARG  76 -13.216   3.706  -6.010
  549   1HD   ARG  76          HD2       ARG  76 -15.089   2.379  -5.844
  550   2HD   ARG  76          HD1       ARG  76 -15.924   3.212  -7.156
  551    HE   ARG  76           HE       ARG  76 -13.584   1.784  -8.009
  552   1HH1  ARG  76          HH11      ARG  76 -16.999   1.482  -7.312
  553   2HH1  ARG  76          HH12      ARG  76 -17.219   0.137  -8.379
  554   1HH2  ARG  76          HH21      ARG  76 -13.883   0.024  -9.413
  555   2HH2  ARG  76          HH22      ARG  76 -15.454  -0.690  -9.571
  556    H    ASN  77           HN       ASN  77 -13.583   8.846  -7.056
  557    HA   ASN  77           HA       ASN  77 -15.677   9.763  -5.202
  558   1HB   ASN  77          HB2       ASN  77 -13.145  10.467  -4.794
  559   2HB   ASN  77          HB1       ASN  77 -13.510  11.636  -6.060
  560   1HD2  ASN  77          HD21      ASN  77 -13.214  13.307  -4.540
  561   2HD2  ASN  77          HD22      ASN  77 -14.439  13.687  -3.382
  562    H    ARG  78           HN       ARG  78 -17.226  11.086  -6.105
  563    HA   ARG  78           HA       ARG  78 -17.814  10.997  -8.794
  564   1HB   ARG  78          HB2       ARG  78 -18.488  13.165  -6.796
  565   2HB   ARG  78          HB1       ARG  78 -19.229  13.027  -8.384
  566   1HG   ARG  78          HG2       ARG  78 -20.129  10.839  -7.779
  567   2HG   ARG  78          HG1       ARG  78 -19.382  10.976  -6.186
  568   1HD   ARG  78          HD2       ARG  78 -20.791  12.739  -5.553
  569   2HD   ARG  78          HD1       ARG  78 -21.286  13.054  -7.216
  570    HE   ARG  78           HE       ARG  78 -22.075  10.458  -6.529
  571   1HH1  ARG  78          HH11      ARG  78 -22.835  13.762  -5.662
  572   2HH1  ARG  78          HH12      ARG  78 -24.488  13.409  -5.287
  573   1HH2  ARG  78          HH21      ARG  78 -24.248  10.005  -6.039
  574   2HH2  ARG  78          HH22      ARG  78 -25.289  11.281  -5.501
  575    H    VAL  79           HN       VAL  79 -15.735  13.160  -7.068
  576    HA   VAL  79           HA       VAL  79 -15.068  14.638  -9.501
  577    HB   VAL  79           HB       VAL  79 -13.920  16.199  -7.876
  578   1HG1  VAL  79          HG11      VAL  79 -15.767  17.480  -7.851
  579   2HG1  VAL  79          HG12      VAL  79 -16.727  16.253  -7.026
  580   3HG1  VAL  79          HG13      VAL  79 -16.481  16.155  -8.770
  581   1HG2  VAL  79          HG21      VAL  79 -14.260  14.197  -6.079
  582   2HG2  VAL  79          HG22      VAL  79 -15.602  15.264  -5.663
  583   3HG2  VAL  79          HG23      VAL  79 -13.949  15.880  -5.652
  584    H    GLY  80           HN       GLY  80 -14.030  12.212  -9.697
  585   1HA   GLY  80          HA2       GLY  80 -11.595  11.958 -10.285
  586   2HA   GLY  80          HA1       GLY  80 -11.280  12.453  -8.638
  587    H    SER  81           HN       SER  81 -13.130   9.954 -10.396
  588    HA   SER  81           HA       SER  81 -12.410   8.045  -8.279
  589   1HB   SER  81          HB2       SER  81 -14.081   6.554  -9.574
  590   2HB   SER  81          HB1       SER  81 -14.743   7.907  -8.657
  591    HG   SER  81           HG       SER  81 -14.614   7.506 -11.394
  592    H    ASP  82           HN       ASP  82 -10.504   7.088  -8.656
  593    HA   ASP  82           HA       ASP  82 -10.080   5.798 -11.231
  594   1HB   ASP  82          HB2       ASP  82  -8.015   7.705 -10.120
  595   2HB   ASP  82          HB1       ASP  82  -7.938   6.826 -11.644
  596    H    GLN  83           HN       GLN  83  -7.512   5.008 -11.026
  597    HA   GLN  83           HA       GLN  83  -7.440   3.464  -8.520
  598   1HB   GLN  83          HB2       GLN  83  -6.356   2.587 -11.198
  599   2HB   GLN  83          HB1       GLN  83  -6.495   1.618  -9.736
  600   1HG   GLN  83          HG2       GLN  83  -8.669   1.178 -10.070
  601   2HG   GLN  83          HG1       GLN  83  -9.008   2.788 -10.707
  602   1HE2  GLN  83          HE21      GLN  83 -10.326   1.365 -12.162
  603   2HE2  GLN  83          HE22      GLN  83  -9.564   0.801 -13.607
  604    H    CYS  84           HN       CYS  84  -5.029   2.363  -8.561
  605    HA   CYS  84           HA       CYS  84  -2.962   4.291  -9.174
  606   1HB   CYS  84          HB2       CYS  84  -4.139   4.046  -6.519
  607   2HB   CYS  84          HB1       CYS  84  -2.393   3.838  -6.505
  608    H    LEU  85           HN       LEU  85  -0.800   3.487  -8.606
  609    HA   LEU  85           HA       LEU  85  -0.715   0.548  -8.428
  610   1HB   LEU  85          HB2       LEU  85   1.075   2.349 -10.066
  611   2HB   LEU  85          HB1       LEU  85   1.258   0.612  -9.906
  612    HG   LEU  85           HG       LEU  85  -1.161   1.955 -11.113
  613   1HD1  LEU  85          HD11      LEU  85   1.425   1.099 -12.273
  614   2HD1  LEU  85          HD12      LEU  85   0.333   2.396 -12.760
  615   3HD1  LEU  85          HD13      LEU  85  -0.037   0.725 -13.185
  616   1HD2  LEU  85          HD21      LEU  85  -0.283  -0.915 -10.891
  617   2HD2  LEU  85          HD22      LEU  85  -1.542  -0.366 -11.997
  618   3HD2  LEU  85          HD23      LEU  85  -1.754  -0.179 -10.256
  619    H    LEU  86           HN       LEU  86   0.228  -0.082  -6.615
  620    HA   LEU  86           HA       LEU  86   2.400   1.562  -5.487
  621   1HB   LEU  86          HB2       LEU  86   0.271  -0.045  -4.092
  622   2HB   LEU  86          HB1       LEU  86   1.690   0.571  -3.268
  623    HG   LEU  86           HG       LEU  86  -0.389   2.270  -4.650
  624   1HD1  LEU  86          HD11      LEU  86  -0.897   2.939  -2.254
  625   2HD1  LEU  86          HD12      LEU  86  -0.003   1.496  -1.774
  626   3HD1  LEU  86          HD13      LEU  86  -1.451   1.345  -2.768
  627   1HD2  LEU  86          HD21      LEU  86   1.878   3.064  -2.828
  628   2HD2  LEU  86          HD22      LEU  86   0.711   4.140  -3.595
  629   3HD2  LEU  86          HD23      LEU  86   1.873   3.254  -4.582
  630    H    ARG  87           HN       ARG  87   4.127   0.378  -4.394
  631    HA   ARG  87           HA       ARG  87   4.205  -2.495  -4.991
  632   1HB   ARG  87          HB2       ARG  87   5.193  -1.334  -6.923
  633   2HB   ARG  87          HB1       ARG  87   6.370  -0.581  -5.856
  634   1HG   ARG  87          HG2       ARG  87   7.433  -2.636  -5.413
  635   2HG   ARG  87          HG1       ARG  87   6.104  -3.559  -6.121
  636   1HD   ARG  87          HD2       ARG  87   6.779  -3.164  -8.253
  637   2HD   ARG  87          HD1       ARG  87   7.449  -1.581  -7.864
  638    HE   ARG  87           HE       ARG  87   8.925  -3.779  -6.740
  639   1HH1  ARG  87          HH11      ARG  87   8.513  -1.759  -9.568
  640   2HH1  ARG  87          HH12      ARG  87  10.132  -2.007 -10.129
  641   1HH2  ARG  87          HH21      ARG  87  11.052  -4.093  -7.481
  642   2HH2  ARG  87          HH22      ARG  87  11.571  -3.329  -8.946
  643    H    LEU  88           HN       LEU  88   5.440  -3.747  -3.662
  644    HA   LEU  88           HA       LEU  88   7.100  -2.437  -1.615
  645   1HB   LEU  88          HB2       LEU  88   4.856  -4.398  -1.156
  646   2HB   LEU  88          HB1       LEU  88   6.110  -4.106   0.028
  647    HG   LEU  88           HG       LEU  88   4.798  -1.665  -0.915
  648   1HD1  LEU  88          HD11      LEU  88   2.985  -2.701   0.992
  649   2HD1  LEU  88          HD12      LEU  88   3.130  -3.884  -0.307
  650   3HD1  LEU  88          HD13      LEU  88   2.679  -2.221  -0.675
  651   1HD2  LEU  88          HD21      LEU  88   4.941  -2.606   1.911
  652   2HD2  LEU  88          HD22      LEU  88   5.088  -0.975   1.271
  653   3HD2  LEU  88          HD23      LEU  88   6.416  -2.117   1.079
  654    H    ASN  89           HN       ASN  89   8.958  -3.677  -1.020
  655    HA   ASN  89           HA       ASN  89   9.035  -6.421  -2.028
  656   1HB   ASN  89          HB2       ASN  89   9.921  -4.773  -3.769
  657   2HB   ASN  89          HB1       ASN  89  11.297  -4.562  -2.691
  658   1HD2  ASN  89          HD21      ASN  89  11.187  -5.665  -5.382
  659   2HD2  ASN  89          HD22      ASN  89  11.832  -7.264  -5.272
  660    H    VAL  90           HN       VAL  90   9.867  -7.776  -0.616
  661    HA   VAL  90           HA       VAL  90  11.943  -6.807   1.204
  662    HB   VAL  90           HB       VAL  90   9.844  -8.737   2.109
  663   1HG1  VAL  90          HG11      VAL  90  12.026  -7.183   3.471
  664   2HG1  VAL  90          HG12      VAL  90  11.853  -8.933   3.359
  665   3HG1  VAL  90          HG13      VAL  90  10.733  -7.998   4.350
  666   1HG2  VAL  90          HG21      VAL  90   9.808  -5.797   1.983
  667   2HG2  VAL  90          HG22      VAL  90   9.324  -6.507   3.522
  668   3HG2  VAL  90          HG23      VAL  90   8.476  -6.943   2.041
  669    H    VAL  91           HN       VAL  91  13.745  -7.950   1.023
  670    HA   VAL  91           HA       VAL  91  13.598 -10.820   0.606
  671    HB   VAL  91           HB       VAL  91  14.848 -10.905  -1.377
  672   1HG1  VAL  91          HG11      VAL  91  13.254  -8.417  -1.848
  673   2HG1  VAL  91          HG12      VAL  91  12.513 -10.001  -1.620
  674   3HG1  VAL  91          HG13      VAL  91  13.608  -9.727  -2.975
  675   1HG2  VAL  91          HG21      VAL  91  16.693  -9.554  -1.215
  676   2HG2  VAL  91          HG22      VAL  91  15.764  -8.177  -0.623
  677   3HG2  VAL  91          HG23      VAL  91  15.721  -8.599  -2.335
  678    HA   PRO  92           HA       PRO  92  17.308 -10.773   3.035
  679   1HB   PRO  92          HB2       PRO  92  18.839 -12.759   2.136
  680   2HB   PRO  92          HB1       PRO  92  17.218 -13.077   2.762
  681   1HG   PRO  92          HG2       PRO  92  18.178 -13.001  -0.049
  682   2HG   PRO  92          HG1       PRO  92  16.926 -14.015   0.686
  683   1HD   PRO  92          HD2       PRO  92  16.533 -11.653  -0.799
  684   2HD   PRO  92          HD1       PRO  92  15.311 -12.515   0.155
  685    HA   PRO  93           HA       PRO  93  20.411  -8.164   1.222
  686   1HB   PRO  93          HB2       PRO  93  22.312  -8.273   3.151
  687   2HB   PRO  93          HB1       PRO  93  20.810  -7.361   3.343
  688   1HG   PRO  93          HG2       PRO  93  21.511 -10.089   4.363
  689   2HG   PRO  93          HG1       PRO  93  20.691  -8.758   5.202
  690   1HD   PRO  93          HD2       PRO  93  19.342 -10.844   4.137
  691   2HD   PRO  93          HD1       PRO  93  18.665  -9.204   4.195
  692    H    SER  94           HN       SER  94  21.578  -8.813  -0.470
  693    HA   SER  94           HA       SER  94  22.947 -11.348  -0.466
  694   1HB   SER  94          HB2       SER  94  23.134  -9.207  -2.588
  695   2HB   SER  94          HB1       SER  94  23.383 -10.943  -2.774
  696    HG   SER  94           HG       SER  94  21.310 -10.172  -3.514
  697    H    ASN  95           HN       ASN  95  24.613 -11.271   0.981
  698    HA   ASN  95           HA       ASN  95  26.447  -9.085   1.122
  699   1HB   ASN  95          HB2       ASN  95  26.664 -11.895   2.227
  700   2HB   ASN  95          HB1       ASN  95  27.724 -10.553   2.645
  701   1HD2  ASN  95          HD21      ASN  95  27.024 -11.043   4.829
  702   2HD2  ASN  95          HD22      ASN  95  25.545 -10.366   5.411
  703    H    LYS  96           HN       LYS  96  28.604  -9.013   0.442
  704    HA   LYS  96           HA       LYS  96  29.225 -10.867  -1.757
  705   1HB   LYS  96          HB2       LYS  96  30.352  -8.105  -1.277
  706   2HB   LYS  96          HB1       LYS  96  30.643  -9.123  -2.680
  707   1HG   LYS  96          HG2       LYS  96  27.983  -9.007  -2.804
  708   2HG   LYS  96          HG1       LYS  96  28.289  -7.479  -1.978
  709   1HD   LYS  96          HD2       LYS  96  29.468  -8.361  -4.613
  710   2HD   LYS  96          HD1       LYS  96  28.216  -7.140  -4.384
  711   1HE   LYS  96          HE2       LYS  96  29.914  -5.679  -4.398
  712   2HE   LYS  96          HE1       LYS  96  30.200  -6.227  -2.747
  713   1HZ   LYS  96          HZ1       LYS  96  31.718  -6.758  -5.167
  714   2HZ   LYS  96          HZ2       LYS  96  31.547  -8.066  -4.109
  715   3HZ   LYS  96          HZ3       LYS  96  32.245  -6.625  -3.564