*HEADER   ELECTRON TRANSPORT                      14-SEP-95   1DOX    
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: FERREDOXIN [2FE-2S];                             
*COMPND   3 CHAIN: NULL;                                               
*COMPND  4 HETEROGEN: [2FE-2S] CLUSTER;                               
*COMPND  5 OTHER_DETAILS: PLANT TYPE FERREDOXIN, NO DISULFIDE BOND    
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: SYNECHOCYSTIS SP.;                    
*SOURCE  3 ORGANISM_COMMON: CYANOBACTERIA (BLUE-GREEN ALGAE);         
*SOURCE  4 STRAIN: PCC 6803                                           
*KEYWDS   IRON-SULFUR PROTEIN                                         
*EXPDTA   NMR, 3 STRUCTURES                                           
*AUTHOR   C.LELONG,P.SETIF,H.BOTTIN,F.ANDRE,J.M.NEUMANN               
*REVDAT  1   08-MAR-96 1DOX    0                                      


!!!! DISTANCE CONSTRAINTS

!!! INTERRESIDUE

!! Sequential
! CaH(i)-NH(i+1)
assign (resid 2 and name HA )(resid 3 and name HN ) 3.0 1.2 0.5
assign (resid 3 and name HA )(resid 4 and name HN ) 3.0 1.2 0.5
assign (resid 4 and name HA )(resid 5 and name HN ) 4.0 2.2 1.0
assign (resid 5 and name HA )(resid 6 and name HN ) 4.0 2.2 1.0 
assign (resid 7 and name HA )(resid 8 and name HN ) 3.0 1.2 0.5
assign (resid 8 and name HA )(resid 9 and name HN ) 3.0 1.2 0.5
assign (resid 11 and name HA )(resid 12 and name HN ) 4.0 2.2 1.0
assign (resid 12 and name HA1 )(resid 13 and name HN ) 3.0 1.2 0.5
assign (resid 12 and name HA2 )(resid 13 and name HN ) 3.0 1.2 0.5
assign (resid 13 and name HA )(resid 14 and name HN ) 2.5 0.7 0.2 
assign (resid 14 and name HA )(resid 15 and name HN ) 3.0 1.2 0.5 
assign (resid 15 and name HA )(resid 16 and name HN ) 3.0 1.2 0.5
assign (resid 17 and name HA )(resid 18 and name HN ) 3.0 1.2 0.5
assign (resid 18 and name HA )(resid 19 and name HN ) 3.0 1.2 0.5 
assign (resid 19 and name HA )(resid 20 and name HN ) 3.0 1.2 0.5
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 1.0
assign (resid 23 and name HA )(resid 24 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 ) 3.0 1.2 0.5
assign (resid 28 and name HA )(resid 29 and name HN ) 4.0 2.2 1.0
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 ) 3.0 1.2 0.5
assign (resid 31 and name HA )(resid 32 and name HN ) 4.0 2.2 1.0
assign (resid 32 and name HA# )(resid 33 and name HN ) 2.5 1.7 1.2
assign (resid 33 and name HA )(resid 34 and name HN ) 3.0 1.2 0.5
assign (resid 34 and name HA )(resid 35 and name HN ) 4.0 2.2 1.0
assign (resid 49 and name HA# )(resid 50 and name HN ) 4.0 3.2 2.0
assign (resid 50 and name HA )(resid 51 and name HN ) 3.0 1.2 0.5
assign (resid 51 and name HA )(resid 52 and name HN ) 2.5 0.7 0.2
assign (resid 52 and name HA )(resid 53 and name HN ) 3.0 1.2 0.5
assign (resid 53 and name HA )(resid 54 and name HN ) 3.0 1.2 0.5 
assign (resid 54 and name HA# )(resid 55 and name HN ) 4.0 3.2 2.0
assign (resid 55 and name HA )(resid 56 and name HN ) 2.5 0.7 0.2
assign (resid 56 and name HA )(resid 57 and name HN ) 2.5 0.7 0.2
assign (resid 57 and name HA )(resid 58 and name HN ) 3.0 1.2 0.5
assign (resid 58 and name HA )(resid 59 and name HN ) 4.0 2.2 1.0 
assign (resid 60 and name HA )(resid 61 and name HN ) 4.0 2.2 1.0
assign (resid 65 and name HA )(resid 66 and name HN ) 4.0 2.2 1.0
assign (resid 66 and name HA )(resid 67 and name HN ) 4.5 2.7 1.5
assign (resid 69 and name HA )(resid 70 and name HN ) 4.0 2.2 1.0
assign (resid 70 and name HA )(resid 71 and name HN ) 3.0 1.2 0.5
assign (resid 71 and name HA )(resid 72 and name HN ) 4.0 2.2 1.0
assign (resid 72 and name HA1 )(resid 73 and name HN ) 3.0 1.2 0.5
assign (resid 72 and name HA2 )(resid 73 and name HN ) 3.0 1.2 0.5
assign (resid 73 and name HA )(resid 74 and name HN ) 4.0 2.2 1.0
assign (resid 79 and name HA )(resid 80 and name HN ) 4.0 2.2 0.5
assign (resid 82 and name HA )(resid 83 and name HN ) 4.0 2.2 0.5
assign (resid 85 and name HA )(resid 86 and name HN ) 3.0 1.2 0.5
assign (resid 86 and name HA )(resid 87 and name HN ) 4.0 2.2 0.5
assign (resid 87 and name HA )(resid 88 and name HN ) 4.0 2.2 1.0
assign (resid 88 and name HA )(resid 89 and name HN ) 3.0 1.2 0.5
assign (resid 89 and name HA )(resid 90 and name HN ) 4.0 2.2 1.0
assign (resid 90 and name HA )(resid 91 and name HN ) 4.0 2.2 1.0
assign (resid 91 and name HA )(resid 92 and name HN ) 4.0 2.2 1.0
assign (resid 93 and name HA )(resid 94 and name HN ) 4.0 2.2 0.5
assign (resid 94 and name HA )(resid 95 and name HN ) 3.0 1.2 0.5
assign (resid 95 and name HA )(resid 96 and name HN ) 3.0 1.2 0.5

! NH(i)-NH(i+1): 
assign (resid 2 and name HN )(resid 3 and name HN ) 4.0 2.2 1.0 
assign (resid 3 and name HN )(resid 4 and name HN ) 4.0 2.2 1.0 
assign (resid 4 and name HN )(resid 5 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 11 and name HN )(resid 12 and name HN ) 4.0 2.2 1.0 
assign (resid 13 and name HN )(resid 14 and name HN ) 4.5 2.7 1.5
assign (resid 15 and name HN )(resid 16 and name HN ) 4.5 2.7 1.5
assign (resid 17 and name HN )(resid 18 and name HN ) 4.5 2.7 1.5
assign (resid 18 and name HN )(resid 19 and name HN ) 4.0 2.2 1.0 
assign (resid 20 and name HN )(resid 21 and name HN ) 4.0 2.2 1.0
assign (resid 21 and name HN )(resid 22 and name HN ) 4.5 2.7 1.5 
assign (resid 22 and name HN )(resid 23 and name HN ) 4.0 2.2 1.0 
assign (resid 27 and name HN )(resid 28 and name HN ) 3.0 1.2 0.5
assign (resid 28 and name HN )(resid 29 and name HN ) 3.0 1.2 0.5 
assign (resid 29 and name HN )(resid 30 and name HN ) 3.0 1.2 0.5
assign (resid 30 and name HN )(resid 31 and name HN ) 2.5 0.7 0.2
assign (resid 31 and name HN )(resid 32 and name HN ) 2.5 0.7 0.2
assign (resid 32 and name HN )(resid 33 and name HN ) 2.5 0.7 0.2
assign (resid 33 and name HN )(resid 34 and name HN ) 2.5 0.7 0.2
assign (resid 34 and name HN )(resid 35 and name HN ) 4.0 2.2 1.0
assign (resid 50 and name HN )(resid 51 and name HN ) 4.0 2.2 1.0
assign (resid 51 and name HN )(resid 52 and name HN ) 4.0 2.2 1.0
assign (resid 52 and name HN )(resid 53 and name HN ) 3.0 1.2 0.5
assign (resid 53 and name HN )(resid 54 and name HN ) 3.0 1.2 0.5
assign (resid 54 and name HN )(resid 55 and name HN ) 4.0 2.2 1.0
assign (resid 55 and name HN )(resid 56 and name HN ) 4.0 2.2 1.0
assign (resid 56 and name HN )(resid 57 and name HN ) 4.0 2.2 1.0
assign (resid 57 and name HN )(resid 58 and name HN ) 4.0 2.2 1.0
assign (resid 58 and name HN )(resid 59 and name HN ) 3.0 1.2 0.5 
assign (resid 59 and name HN )(resid 60 and name HN ) 4.0 2.2 1.0
assign (resid 60 and name HN )(resid 61 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 69 and name HN )(resid 70 and name HN ) 3.0 1.2 0.5
assign (resid 70 and name HN )(resid 71 and name HN ) 3.0 1.2 0.5
assign (resid 71 and name HN )(resid 72 and name HN ) 4.0 2.2 1.0
assign (resid 72 and name HN )(resid 73 and name HN ) 2.5 0.7 0.2
assign (resid 79 and name HN )(resid 80 and name HN ) 4.0 2.2 1.0
assign (resid 82 and name HN )(resid 83 and name HN ) 3.0 1.2 0.5
assign (resid 83 and name HN )(resid 84 and name HN ) 4.0 2.2 1.0
assign (resid 86 and name HN )(resid 87 and name HN ) 3.0 1.2 0.5
assign (resid 88 and name HN )(resid 89 and name HN ) 4.0 2.2 1.0
assign (resid 90 and name HN )(resid 91 and name HN ) 4.0 2.2 1.0
assign (resid 92 and name HN )(resid 93 and name HN ) 4.0 2.2 1.0
assign (resid 93 and name HN )(resid 94 and name HN ) 2.5 0.7 0.2
assign (resid 94 and name HN )(resid 95 and name HN ) 3.0 1.2 0.5
assign (resid 95 and name HN )(resid 96 and name HN ) 2.5 0.7 0.2

! chaine lateraleH(i)-NH(i+1)
assign (resid 3 and name HN )(resid 2 and name HB1 ) 4.0 2.2 1.0
assign (resid 3 and name HN )(resid 2 and name HB2 ) 4.0 2.2 1.0
assign (resid 4 and name HN )(resid 3 and name HB# ) 3.0 2.2 1.5
assign (resid 4 and name HN )(resid 5 and name HG* ) 3.0 3.6 2.9
assign (resid 5 and name HN )(resid 4 and name HG# ) 4.0 3.2 2.0
assign (resid 6 and name HN )(resid 5 and name HG* ) 3.0 3.6 2.9
assign (resid 6 and name HG# )(resid 7 and name HN ) 4.0 3.2 2.0
assign (resid 8 and name HN )(resid 7 and name HD1# ) 4.0 3.2 2.0
assign (resid 8 and name HN )(resid 7 and name HD2# ) 4.0 3.2 2.0
assign (resid 8 and name HN )(resid 7 and name HB# ) 4.0 3.2 2.0 
assign (resid 8 and name HN )(resid 7 and name HG ) 4.0 2.2 1.0 
assign (resid 9 and name HN )(resid 8 and name HG# ) 4.0 3.2 2.0
assign (resid 12 and name HN )(resid 11 and name HB1 ) 4.0 2.2 1.0 
assign (resid 12 and name HN )(resid 11 and name HB2 ) 4.0 2.2 1.0
assign (resid 14 and name HN )(resid 13 and name HB# ) 3.0 2.2 1.5
assign (resid 15 and name HN )(resid 14 and name HB1 ) 4.0 2.2 1.0 
assign (resid 15 and name HN )(resid 14 and name HB2 ) 4.0 2.2 1.0 
assign (resid 16 and name HN )(resid 15 and name HB1 ) 4.0 2.2 1.0 
assign (resid 16 and name HN )(resid 15 and name HB2 ) 4.0 2.2 1.0 
assign (resid 18 and name HN )(resid 17 and name HB# ) 4.0 3.2 2.0 
assign (resid 18 and name HN )(resid 17 and name HG# ) 4.0 2.2 1.0 
assign (resid 19 and name HN )(resid 18 and name HB# ) 4.0 3.2 2.0
assign (resid 22 and name HN )(resid 21 and name HB# ) 4.0 3.2 2.0
assign (resid 23 and name HN )(resid 22 and name HG# ) 4.0 3.2 2.0
assign (resid 24 and name HN )(resid 23 and name HB# ) 4.0 3.2 2.0
assign (resid 27 and name HN )(resid 26 and name HB1 ) 4.0 2.2 1.0
assign (resid 27 and name HN )(resid 26 and name HB2 ) 4.0 2.2 1.0
assign (resid 28 and name HN )(resid 27 and name HB# ) 4.0 3.2 2.0
assign (resid 27 and name HN )(resid 28 and name HB# ) 4.5 3.2 2.0
assign (resid 29 and name HN )(resid 28 and name HB# ) 3.0 2.2 1.5
assign (resid 30 and name HN )(resid 29 and name HB# ) 3.0 2.2 1.5
assign (resid 31 and name HN )(resid 30 and name HB# ) 2.5 1.7 1.2
assign (resid 31 and name HN )(resid 30 and name HG1 ) 4.0 2.2 1.0
assign (resid 31 and name HN )(resid 30 and name HG2 ) 4.0 2.2 1.0
assign (resid 30 and name HN )(resid 31 and name HB# ) 3.0 2.2 1.5
assign (resid 32 and name HN )(resid 33 and name HB# ) 4.5 3.7 2.5
assign (resid 32 and name HN )(resid 33 and name HG ) 4.0 2.2 1.0
assign (resid 32 and name HN )(resid 33 and name HD* ) 3.0 3.6 2.9
assign (resid 34 and name HN )(resid 33 and name HD* ) 3.0 3.6 2.9 
assign (resid 34 and name HN )(resid 33 and name HG ) 3.0 1.2 0.5 
assign (resid 34 and name HN )(resid 33 and name HG ) 3.0 1.2 0.5
assign (resid 34 and name HN )(resid 35 and name HB# ) 4.0 3.2 2.0
assign (resid 34 and name HN )(resid 35 and name HG ) 4.0 2.2 1.0
assign (resid 51 and name HN )(resid 50 and name HB# ) 4.0 3.2 2.0 
assign (resid 51 and name HN )(resid 50 and name HD# ) 4.0 3.2 2.0 
assign (resid 52 and name HN )(resid 51 and name HB ) 4.0 2.2 1.0
assign (resid 52 and name HN )(resid 51 and name HG* ) 4.0 3.2 2.0
assign (resid 53 and name HN )(resid 52 and name HB ) 4.0 2.2 1.0
assign (resid 54 and name HN )(resid 53 and name HB# ) 3.0 2.2 1.5
assign (resid 56 and name HN )(resid 55 and name HB1 ) 4.0 2.2 1.0
assign (resid 56 and name HN )(resid 55 and name HB2 ) 3.0 1.2 0.5
assign (resid 57 and name HN )(resid 56 and name HB ) 4.0 2.2 1.0
assign (resid 57 and name HN )(resid 56 and name HG1# ) 4.0 3.2 2.0
assign (resid 57 and name HN )(resid 56 and name HG2# ) 4.0 3.2 2.0
assign (resid 58 and name HN )(resid 57 and name HB# ) 4.0 3.2 2.0
assign (resid 61 and name HN )(resid 60 and name HB# ) 4.0 3.2 2.0
assign (resid 66 and name HN )(resid 65 and name HB1 ) 4.0 2.2 1.0
assign (resid 66 and name HN )(resid 65 and name HB2 ) 4.0 2.2 1.0
assign (resid 67 and name HN )(resid 66 and name HB1 ) 4.0 2.2 1.0
assign (resid 67 and name HN )(resid 66 and name HB2 ) 4.0 2.2 1.0
assign (resid 67 and name HN )(resid 68 and name NE2 ) 4.0 2.2 1.0
assign (resid 70 and name HN )(resid 69 and name HB ) 4.0 2.2 1.0
assign (resid 70 and name HN )(resid 69 and name HD# ) 4.0 3.2 2.0
assign (resid 70 and name HN )(resid 69 and name HG* ) 4.0 3.2 2.0 
assign (resid 71 and name HN )(resid 70 and name HB# ) 4.0 3.2 2.0
assign (resid 72 and name HN )(resid 71 and name HB# ) 3.0 2.2 1.5
assign (resid 72 and name HN )(resid 73 and name HB# ) 4.0 3.2 2.0
assign (resid 72 and name HN )(resid 73 and name HB# ) 4.5 3.2 2.0
assign (resid 79 and name HN )(resid 80 and name HB# ) 4.5 3.2 2.0
assign (resid 84 and name HN )(resid 83 and name HB# ) 3.0 2.2 1.5
assign (resid 87 and name HN )(resid 86 and name HB ) 4.5 2.2 1.0
assign (resid 87 and name HN )(resid 86 and name HG# ) 4.0 3.2 2.0
assign (resid 89 and name HN )(resid 88 and name HB# ) 4.0 3.2 2.0 
assign (resid 89 and name HN )(resid 88 and name HG# ) 4.0 3.2 2.0 
assign (resid 90 and name HN )(resid 89 and name HB ) 4.0 2.2 1.0
assign (resid 91 and name HN )(resid 90 and name HB1 ) 4.0 3.2 2.0
assign (resid 91 and name HN )(resid 90 and name HB2 ) 4.0 3.2 2.0
assign (resid 86 and name HN )(resid 85 and name HB# ) 4.5 3.7 2.5
assign (resid 93 and name HN )(resid 92 and name HB# ) 4.0 3.2 2.0
assign (resid 94 and name HN )(resid 93 and name HB# ) 4.0 3.2 2.0
assign (resid 94 and name HN )(resid 95 and name HB# ) 4.0 2.2 1.0 
assign (resid 94 and name HN )(resid 95 and name HB# ) 4.0 3.2 2.0
assign (resid 95 and name HN )(resid 94 and name HB# ) 4.0 3.2 2.0
assign (resid 96 and name HN )(resid 95 and name HB# ) 4.0 3.2 2.0 
assign (resid 96 and name HN )(resid 95 and name HG ) 4.0 2.2 1.0 

!Chaine lateraleH(i)-chaine lateraleH(i+1)
assign (resid 2 and name HA )(resid 1 and name HB# ) 4.0 3.2 2.0
assign (resid 3 and name HA )(resid 4 and name HB ) 4.0 2.2 1.0
assign (resid 3 and name HD# )(resid 2 and name HA ) 4.5 4.7 3.5
assign (resid 3 and name HD# )(resid 2 and name HB1 ) 4.5 4.7 3.5 
assign (resid 3 and name HD# )(resid 2 and name HB2 ) 4.5 4.7 3.5 
assign (resid 3 and name HE# )(resid 2 and name HB1 ) 3.0 3.6 2.9
assign (resid 3 and name HE# )(resid 2 and name HB2 ) 4.5 5.1 3.9
assign (resid 3 and name HE# )(resid 4 and name HN ) 4.5 5.1 3.9
assign (resid 8 and name HA )(resid 9 and name HG# ) 4.0 3.2 2.0
assign (resid 9 and name HA )(resid 10 and name HD# ) 2.5 1.7 1.2
assign (resid 10 and name HA )(resid 9 and name HB ) 4.0 2.2 1.0 
assign (resid 10 and name HA )(resid 11 and name HB# ) 4.0 3.2 2.0
assign (resid 13 and name HA )(resid 12 and name HA# ) 4.0 3.2 2.0
assign (resid 13 and name HA )(resid 14 and name HB# ) 4.0 3.2 2.0
assign (resid 72 and name HA# )(resid 73 and name HA ) 4.0 3.2 2.0
assign (resid 73 and name HD# )(resid 72 and name HN ) 4.0 4.2 3.0
assign (resid 96 and name HD# )(resid 95 and name HB# ) 3.0 4.2 3.9
assign (resid 96 and name HD# )(resid 95 and name HG ) 3.0 3.2 2.9
assign (resid 96 and name HE# )(resid 95 and name HB# ) 4.5 6.1 4.9
assign (resid 96 and name HE# )(resid 95 and name HG ) 4.5 6.1 3.9


!! Medium and short range NOEs
! CaH(i)-NH(i+2)
assign (resid 9 and name HA )(resid 11 and name HN ) 4.0 2.2 1.0
assign (resid 19 and name HA )(resid 21 and name HN ) 4.5 2.7 1.5 
assign (resid 26 and name HA )(resid 28 and name HN ) 4.5 2.7 1.5
assign (resid 29 and name HA )(resid 31 and name HN ) 4.5 2.7 1.5
assign (resid 30 and name HA )(resid 32 and name HN ) 4.5 2.7 1.5
assign (resid 51 and name HA )(resid 53 and name HN ) 3.0 1.2 0.5
assign (resid 54 and name HA# )(resid 52 and name HN ) 4.5 4.1 2.9
assign (resid 58 and name HA )(resid 60 and name HN ) 4.0 2.2 1.0
assign (resid 70 and name HA )(resid 72 and name HN ) 4.0 2.2 1.0
assign (resid 69 and name HA )(resid 71 and name HN ) 4.0 2.2 1.0 
assign (resid 80 and name HA )(resid 82 and name HN ) 4.5 2.7 1.5
assign (resid 88 and name HA )(resid 90 and name HN ) 4.0 2.2 1.0 
assign (resid 91 and name HA )(resid 93 and name HN ) 4.0 2.2 1.0 
 
! NH(i)-NH(i+2)
assign (resid 19 and name HN )(resid 21 and name HN ) 4.0 2.2 1.0 
assign (resid 26 and name HN )(resid 28 and name HN ) 4.5 2.7 1.5 
assign (resid 28 and name HN )(resid 30 and name HN ) 4.5 2.2 1.0
assign (resid 29 and name HN )(resid 31 and name HN ) 4.5 2.7 1.5 
assign (resid 30 and name HN )(resid 32 and name HN ) 4.0 2.2 1.0
assign (resid 31 and name HN )(resid 33 and name HN ) 4.0 2.2 1.0
assign (resid 32 and name HN )(resid 34 and name HN ) 4.0 2.2 1.0
assign (resid 51 and name HN )(resid 53 and name HN ) 4.0 2.2 1.0
assign (resid 70 and name HN )(resid 72 and name HN ) 4.5 2.7 1.5
assign (resid 82 and name HN )(resid 84 and name HN ) 4.0 2.2 1.0
assign (resid 94 and name HN )(resid 96 and name HN ) 4.5 2.2 1.0

! Chaine lateraleH(i)-NH(i+2) 
assign (resid 27 and name HB# )(resid 25 and name HN ) 4.5 3.7 2.5 
assign (resid 30 and name HB# )(resid 32 and name HN ) 4.0 3.2 2.0
assign (resid 30 and name HG# )(resid 32 and name HN ) 4.0 3.2 2.0
assign (resid 31 and name HB# )(resid 33 and name HN ) 4.0 3.2 2.0
assign (resid 34 and name HB# )(resid 32 and name HN ) 4.0 3.2 2.0
assign (resid 61 and name NE2 )(resid 59 and name HN ) 4.0 2.2 1.0
assign (resid 70 and name HG# )(resid 72 and name HN ) 4.0 3.2 2.0
assign (resid 71 and name HB# )(resid 69 and name HN ) 4.0 3.2 2.0 
assign (resid 71 and name HB# )(resid 73 and name HN ) 4.0 2.2 1.0

! Chaine lateraleH(i)-Chaine lateraleH(i+2)
assign (resid 5 and name HG* )(resid 3 and name HD# ) 4.0 7.0 5.8
assign (resid 58 and name NE2 )(resid 56 and name HG* ) 4.0 4.6 3.4
assign (resid 71 and name HB1 )(resid 73 and name HD# ) 3.0 3.6 2.9
assign (resid 71 and name HB2 )(resid 73 and name HD# ) 3.0 3.6 2.9

! CaH(i)-NH(i+3)
assign (resid 9 and name HA )(resid 12 and name HN ) 5.0 2.2 1.0 
assign (resid 27 and name HA )(resid 30 and name HN ) 4.5 2.7 1.5
assign (resid 28 and name HA )(resid 31 and name HN ) 4.5 2.7 1.5 
assign (resid 49 and name HA# )(resid 52 and name HN ) 4.0 3.2 2.0
assign (resid 66 and name HA )(resid 69 and name HN ) 4.0 2.2 1.0
assign (resid 91 and name HA )(resid 94 and name HN ) 4.0 2.2 1.0 

! NH(i)-NH(i+3)
assign (resid 9 and name HN )(resid 12 and name HN ) 4.5 2.7 1.5
assign (resid 24 and name HN )(resid 27 and name HN ) 4.0 2.2 1.0 
assign (resid 66 and name HN )(resid 69 and name HN ) 4.0 2.2 1.0

! Chaine lateraleH(i)-NH(i+3)
assign (resid 8 and name HG* )(resid 11 and name HN ) 4.0 3.2 2.0
assign (resid 9 and name HG# )(resid 12 and name HN ) 4.0 3.2 2.0
assign (resid 25 and name HB# )(resid 28 and name HN ) 4.0 3.2 2.0
assign (resid 25 and name HG )(resid 28 and name HN ) 4.0 2.2 1.0
assign (resid 34 and name HB# )(resid 31 and name HN ) 4.5 3.7 2.5
assign (resid 31 and name HB# )(resid 34 and name HN ) 4.5 3.7 2.5
assign (resid 66 and name HB# )(resid 69 and name HN ) 4.0 3.2 2.0 
assign (resid 68 and name NE2 )(resid 71 and name HN ) 4.0 2.2 1.0
assign (resid 90 and name HB# )(resid 87 and name HN ) 4.0 3.2 2.0 
assign (resid 92 and name HG# )(resid 95 and name HN ) 4.0 3.2 2.0 
assign (resid 92 and name HB1 )(resid 95 and name HN ) 4.0 2.2 1.0 
assign (resid 92 and name HB2 )(resid 95 and name HN ) 2.5 0.7 0.2 

! Chaine lateraleH(i)-Chaine lateraleH(i+3)

! CaH(i)-NH(i+4)
assign (resid 13 and name HA )(resid 9 and name HN ) 4.0 2.2 1.0
assign (resid 27 and name HA )(resid 31 and name HN ) 4.0 2.2 1.0 
assign (resid 29 and name HA )(resid 33 and name HN ) 4.0 2.2 1.0 
assign (resid 49 and name HA# )(resid 53 and name HN ) 4.5 3.5 2.5 
assign (resid 66 and name HA )(resid 70 and name HN ) 4.0 2.2 1.0

! NH(i)-NH(i+4)
assign (resid 66 and name HN )(resid 70 and name HN ) 4.0 2.2 1.0

! Chaine laterale(i)-NH(i+4)
assign (resid 8 and name HG* )(resid 12 and name HN ) 4.0 3.2 2.0
assign (resid 23 and name HB# )(resid 27 and name HN ) 4.0 3.2 2.0 
assign (resid 66 and name HB# )(resid 70 and name HN ) 4.0 3.2 2.0

! Chaine laterale(i)-Chaine laterale(i+4)


!! LONG RANGE (>i,i+4)
! Ser-2 
assign (resid 2 and name HB# )(resid 18 and name HN ) 4.0 3.2 2.0 
assign (resid 2 and name HB# )(resid 19 and name HN ) 4.5 3.7 2.5 

! Tyr-3 
assign (resid 3 and name HB# )(resid 18 and name HN ) 4.0 3.2 2.0
assign (resid 3 and name HN )(resid 18 and name HN ) 3.0 1.2 0.5 

! Thr-4 
assign (resid 4 and name HA )(resid 16 and name HN ) 4.5 2.5 1.5 
assign (resid 4 and name HN )(resid 85 and name HN ) 4.0 2.2 1.0 

! Val-5 
assign (resid 5 and name HA )(resid 85 and name HN ) 4.5 2.7 1.5 
assign (resid 5 and name HG* )(resid 17 and name HN ) 3.0 3.6 2.9 
assign (resid 5 and name HG* )(resid 18 and name HN ) 4.0 4.6 3.4 
assign (resid 5 and name HG* )(resid 85 and name HN ) 4.5 5.1 3.9 
assign (resid 5 and name HN )(resid 16 and name HN ) 3.0 1.2 0.5
assign (resid 5 and name HN )(resid 85 and name HN ) 4.0 2.2 1.0 

! Lys-6 
assign (resid 6 and name HB# )(resid 16 and name HN ) 4.5 4.1 2.0 
assign (resid 6 and name HD# )(resid 16 and name HN ) 4.5 4.1 2.9 
assign (resid 6 and name HB# )(resid 87 and name HN ) 4.0 3.2 2.0
assign (resid 6 and name HN )(resid 85 and name HN ) 4.5 2.7 1.5

! Leu-7 
assign (resid 7 and name HA )(resid 87 and name HN ) 4.0 2.2 1.0
assign (resid 7 and name HD# )(resid 14 and name HN ) 4.5 2.7 1.0 
assign (resid 7 and name HG )(resid 14 and name HN ) 4.5 2.7 1.0
assign (resid 7 and name HB# )(resid 87 and name HN ) 4.0 3.2 2.0 
assign (resid 7 and name HG )(resid 87 and name HN ) 4.0 2.2 1.0 
assign (resid 7 and name HB# )(resid 89 and name HN ) 4.5 4.1 2.9 
assign (resid 7 and name HG )(resid 89 and name HN ) 4.5 3.1 1.9 
assign (resid 7 and name HD* )(resid 87 and name HN ) 4.5 5.1 3.9

! Ile-8 
assign (resid 8 and name HG* )(resid 13 and name HA ) 4.0 3.2 2.0
assign (resid 8 and name HA )(resid 14 and name HN ) 4.0 2.2 1.0 
assign (resid 8 and name HB )(resid 13 and name HN ) 4.5 2.7 1.5
assign (resid 8 and name HB )(resid 89 and name HN ) 4.5 2.7 1.5
assign (resid 8 and name HN )(resid 87 and name HN ) 4.0 2.2 1.0
assign (resid 8 and name HN )(resid 89 and name HN ) 4.5 2.7 1.5

! Thr-9 
assign (resid 9 and name HA )(resid 89 and name HN ) 4.0 2.2 1.0
assign (resid 9 and name HN )(resid 14 and name HN ) 4.0 2.2 1.0

! Ser-14 
assign (resid 14 and name HB# )(resid 7 and name HN ) 4.0 3.2 2.0 
assign (resid 14 and name HB1 )(resid 8 and name HN ) 3.0 1.2 0.5
assign (resid 14 and name HB2 )(resid 8 and name HN) 4.0 2.2 1.0

! Ser-15 
assign (resid 15 and name HA )(resid 5 and name HN ) 4.5 2.7 1.5
assign (resid 15 and name HA )(resid 7 and name HN ) 4.0 2.2 1.0
assign (resid 15 and name HB# )(resid 7 and name HN ) 4.0 3.2 2.0
assign (resid 15 and name HN )(resid 7 and name HN ) 4.0 2.2 1.0

! Ile-16 
assign (resid 16 and name HB )(resid 3 and name HN ) 4.0 2.2 1.0
assign (resid 16 and name HB )(resid 4 and name HN ) 4.5 2.2 1.0 
assign (resid 16 and name HG* )(resid 3 and name HN ) 4.0 3.2 2.0 
assign (resid 16 and name HG* )(resid 5 and name HN ) 4.0 3.2 2.0 
assign (resid 16 and name HG* )(resid 27 and name HN ) 4.5 3.7 2.5 
assign (resid 16 and name HD# )(resid 5 and name HN ) 4.0 3.2 2.0
assign (resid 16 and name HD# )(resid 27 and name HN ) 4.5 3.7 2.5 

! Glu-17 
assign (resid 17 and name HA )(resid 5 and name HN ) 4.0 2.2 1.0
assign (resid 17 and name HB# )(resid 3 and name HN ) 4.0 3.2 2.0
assign (resid 17 and name HB# )(resid 4 and name HN ) 4.0 3.2 2.0
assign (resid 17 and name HB# )(resid 85 and name HN ) 4.0 3.2 2.0 
assign (resid 17 and name HG# )(resid 85 and name HN ) 4.0 3.2 2.0 

! Cys-18 
assign (resid 18 and name HB# )(resid 3 and name HN ) 4.0 3.2 2.0
assign (resid 18 and name HN )(resid 3 and name HN ) 4.0 2.2 1.0
assign (resid 18 and name HN )(resid 5 and name HN ) 4.0 2.2 1.0


! Asp-20 
assign (resid 20 and name HA )(resid 82 and name HN ) 4.0 2.2 1.0 
assign (resid 20 and name HB# )(resid 3 and name HN ) 4.0 3.2 2.0 
assign (resid 20 and name HN )(resid 82 and name HN ) 4.0 2.2 1.0 

! Asp-21 
assign (resid 21 and name HA )(resid 80 and name HN ) 4.0 2.2 1.0


! Tyr-23
assign (resid 23 and name HB# )(resid 3 and name HN ) 4.5 3.7 2.5
assign (resid 23 and name HN )(resid 3 and name HN ) 4.5 2.7 1.5

! Ala-27 
assign (resid 27 and name HB# )(resid 18 and name HB# ) 4.0 3.2 2.0
assign (resid 27 and name HB# )(resid 18 and name HN ) 4.0 3.2 2.0

! Ala-28 

! Glu-29 
assign (resid 29 and name HB# )(resid 8 and name HN ) 4.5 3.7 2.5

! Leu-33 
assign (resid 33 and name HD* )(resid 12 and name HN ) 4.0 4.6 3.4

! Lys-50 
assign (resid 50 and name HB# )(resid 73 and name HN ) 4.5 3.7 2.5 	
assign (resid 50 and name HB# )(resid 89 and name HN ) 4.0 3.2 2.0
assign (resid 50 and name HG# )(resid 73 and name HN ) 4.5 4.1 3.0

! Ile-51 
assign (resid 51 and name HA )(resid 88 and name HN ) 4.5 2.7 1.5 
assign (resid 51 and name HD# )(resid 72 and name HN ) 4.0 3.2 2.0 
assign (resid 51 and name HG* )(resid 72 and name HN ) 4.0 3.2 2.0
assign (resid 51 and name HD# )(resid 73 and name HN ) 4.0 3.2 2.0 
assign (resid 51 and name HG* )(resid 73 and name HN ) 4.0 3.2 2.0
assign (resid 51 and name HD# )(resid 88 and name HN ) 4.5 3.7 2.5 
assign (resid 51 and name HG* )(resid 88 and name HN ) 4.5 3.7 2.5
assign (resid 51 and name HN )(resid 72 and name HN ) 4.0 2.2 1.0 

! Thr-52 
assign (resid 52 and name HG# )(resid 88 and name HN ) 4.5 3.7 2.5 
assign (resid 52 and name HN )(resid 88 and name HN ) 4.5 2.7 1.5 

! Ala-53
assign (resid 53 and name HA )(resid 86 and name HN ) 4.5 2.7 1.5 
assign (resid 53 and name HB# )(resid 86 and name HN ) 4.0 3.2 2.0
assign (resid 53 and name HN )(resid 86 and name HN ) 4.0 2.2 1.0  

! Gly-54 
assign (resid 54 and name HA# )(resid 84 and name HN ) 4.0 3.2 2.0
assign (resid 54 and name HN )(resid 71 and name HN ) 4.0 2.2 1.0 

! Ser-55 
assign (resid 55 and name HA )(resid 84 and name HN ) 4.0 2.2 1.0 

! Val-56 
assign (resid 56 and name HA )(resid 80 and name HN ) 4.0 2.2 1.0 
assign (resid 56 and name HA )(resid 83 and name HN ) 4.0 2.2 1.0

! Asp-57 
assign (resid 57 and name HB# )(resid 79 and name HN ) 4.0 2.2 1.0 
assign (resid 57 and name HB# )(resid 80 and name HN ) 4.0 2.2 1.0
assign (resid 57 and name HN )(resid 80 and name HN ) 4.0 2.2 1.0 

! Gln-58 
assign (resid 58 and name HA )(resid 80 and name HN ) 4.5 2.7 1.5
assign (resid 58 and name NE2 )(resid 69 and name HG* ) 4.0 3.2 2.0 
assign (resid 58 and name NE2 )(resid 69 and name HD# ) 4.0 3.2 2.0 

! Ser-59 
assign (resid 59 and name HA )(resid 61 and name HN ) 4.0 2.2 1.0

! Gln-68 
assign (resid 68 and name HA )(resid 58 and name HN ) 4.5 3.1 1.9
assign (resid 68 and name HA )(resid 60 and name HN ) 4.0 2.2 1.0
assign (resid 68 and name HN )(resid 71 and name HN ) 4.0 2.2 1.0

! Ala-71 
assign (resid 71 and name HA )(resid 68 and name HN ) 4.5 2.7 1.5
assign (resid 71 and name HN )(resid 54 and name HN ) 4.0 2.2 1.0

! Gly-72 
assign (resid 72 and name HA# )(resid 51 and name HN ) 4.0 3.2 2.0
assign (resid 72 and name HA# )(resid 54 and name HN ) 4.0 3.2 2.0
assign (resid 72 and name HN )(resid 51 and name HN ) 4.0 2.2 1.0

! Tyr-73 
assign (resid 73 and name HA )(resid 51 and name HN ) 4.0 2.2 1.0
assign (resid 73 and name HN )(resid 51 and name HN ) 4.0 2.2 1.0

! Val-74

! Ala-79 
assign (resid 79 and name HA )(resid 22 and name HN ) 4.5 2.7 1.5

! Tyr-80 
assign (resid 80 and name HA )(resid 59 and name HN ) 4.0 2.2 1.0
assign (resid 80 and name HB# )(resid 57 and name HN ) 4.0 3.2 2.0
assign (resid 80 and name HN )(resid 57 and name HN ) 4.0 2.2 1.0 

! Thr-82 
assign (resid 82 and name HA )(resid 55 and name HN ) 4.0 2.2 1.0
assign (resid 82 and name HA )(resid 80 and name HN ) 4.0 2.2 1.0 
assign (resid 82 and name HB )(resid 19 and name HN ) 4.0 2.2 1.0

! Asp-84 
assign (resid 84 and name HA )(resid 4 and name HN ) 4.5 2.7 1.5

! Cys-85 
assign (resid 85 and name HA )(resid 55 and name HN ) 4.5 2.7 1.5 
assign (resid 85 and name HB# )(resid 4 and name HN ) 4.0 3.2 2.0
assign (resid 85 and name HB# )(resid 18 and name HN ) 4.0 3.2 2.0
assign (resid 85 and name HB# )(resid 23 and name HN ) 4.0 3.2 2.0
assign (resid 85 and name HB# )(resid 54 and name HN ) 4.0 3.2 2.0
assign (resid 85 and name HB# )(resid 55 and name HN ) 4.0 4.2 3.0
assign (resid 85 and name HN )(resid 6 and name HN ) 4.0 2.2 1.0  

! Thr-86 
assign (resid 86 and name HA )(resid 6 and name HN ) 4.0 2.2 1.0 
assign (resid 86 and name HB )(resid 72 and name HN ) 4.5 2.7 1.5 
assign (resid 86 and name HG# )(resid 6 and name HN ) 4.5 3.7 2.5
assign (resid 86 and name HG# )(resid 54 and name HN ) 4.0 3.2 2.0 
assign (resid 86 and name HN )(resid 53 and name HN ) 4.0 2.2 1.0

! Ile-87 
assign (resid 87 and name HB# )(resid 50 and name HN ) 4.0 3.2 2.0
assign (resid 87 and name HD# )(resid 51 and name HN ) 4.0 3.2 2.0 
assign (resid 87 and name HG* )(resid 51 and name HN ) 4.0 4.6 3.4 
assign (resid 87 and name HD# )(resid 52 and name HN ) 4.0 3.2 2.0 
assign (resid 87 and name HG* )(resid 52 and name HN ) 4.0 4.6 3.4
assign (resid 87 and name HD# )(resid 53 and name HN ) 4.0 3.2 2.0 
assign (resid 87 and name HG* )(resid 53 and name HN ) 4.0 4.6 3.4 
assign (resid 87 and name HN )(resid 7 and name HN ) 4.0 2.2 1.0

! Glu-88 
assign (resid 88 and name HA )(resid 8 and name HN ) 4.0 2.2 1.0
assign (resid 88 and name HG# )(resid 50 and name HN ) 4.5 3.7 2.5

! Thr-89 
assign (resid 89 and name HA )(resid 92 and name HN ) 4.0 2.2 1.0
assign (resid 89 and name HB )(resid 50 and name HN ) 4.5 2.7 1.5 

! His-90 
assign (resid 90 and name HB# )(resid 50 and name HN ) 4.5 3.7 2.5

! Glu-92 
assign (resid 92 and name HN )(resid 94 and name HN ) 4.0 3.2 2.0
assign (resid 92 and name HN )(resid 96 and name HN ) 4.0 3.2 2.0

!!! CLUSTER Fe-S

assign (resid 97 and name FE# )(resid 24 and name HA ) 9.0 6.0 1.0
assign (resid 97 and name FE# )(resid 25 and name HA ) 9.0 6.0 1.0
assign (resid 97 and name FE# )(resid 35 and name HA ) 9.0 6.0 1.0
assign (resid 97 and name FE# )(resid 36 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 37 and name HA ) 9.0 6.0 0.5 
assign (resid 97 and name FE# )(resid 38 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 39 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 40 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 41 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 42 and name HA# ) 9.0 6.0 1.0
assign (resid 97 and name FE# )(resid 43 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 44 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 45 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 46 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 47 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 48 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 49 and name HA# ) 10.0 8.0 2.0
assign (resid 97 and name FE# )(resid 63 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 64 and name HA ) 9.0 6.0 1.0
assign (resid 97 and name FE# )(resid 65 and name HA ) 9.0 6.0 1.0
assign (resid 97 and name FE# )(resid 74 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 75 and name HA ) 9.0 5.0 0.5
assign (resid 97 and name FE# )(resid 76 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 77 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 78 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name FE# )(resid 79 and name HA ) 10.0 8.0 2.0
assign (resid 97 and name S# )(resid 24 and name HA ) 9.0 6.0 1.0
assign (resid 97 and name S# )(resid 25 and name HA ) 9.0 6.0 1.0
assign (resid 97 and name S# )(resid 35 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 36 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 37 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 38 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 39 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 40 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 41 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 42 and name HA# ) 9.0 6.0 1.0
assign (resid 97 and name S# )(resid 43 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 44 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 45 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 46 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 47 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 48 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 49 and name HA# ) 10.0 8.0 2.0
assign (resid 97 and name S# )(resid 63 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 64 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 65 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 74 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 75 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 76 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 77 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 78 and name HA ) 9.0 6.0 0.5
assign (resid 97 and name S# )(resid 79 and name HA ) 10.0 8.0 2.0

!!!CLUSTER exclusion

assign (resid 97 and name FE# )(resid 1 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 2 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 3 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 4 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 5 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 6 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 7 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 8 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 9 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 10 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 11 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 12 and name HA# ) 10.0 2.0 21.0
assign (resid 97 and name FE# )(resid 13 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 14 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 15 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 16 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 17 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 18 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 19 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 20 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 21 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 22 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 27 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 28 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 29 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 30 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 31 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 32 and name HA# ) 10.0 2.0 21.0
assign (resid 97 and name FE# )(resid 33 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 34 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 51 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 52 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 53 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 54 and name HA# ) 10.0 2.0 21.0
assign (resid 97 and name FE# )(resid 55 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 56 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 57 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 58 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 59 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 66 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 67 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 68 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 69 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 70 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 71 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 72 and name HA# ) 10.0 2.0 21.0
assign (resid 97 and name FE# )(resid 80 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 81 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 82 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 83 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 84 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 85 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 86 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 87 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 88 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 89 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 90 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 91 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 92 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 93 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 94 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 95 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name FE# )(resid 96 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 1 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 2 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 3 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 4 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 5 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 6 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 7 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 8 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 9 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 10 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 11 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 12 and name HA# ) 10.0 2.0 21.0
assign (resid 97 and name S# )(resid 13 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 14 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 15 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 16 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 17 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 18 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 19 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 20 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 21 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 22 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 27 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 28 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 29 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 30 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 31 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 32 and name HA# ) 10.0 2.0 21.0
assign (resid 97 and name S# )(resid 34 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 51 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 33 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 52 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 53 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 54 and name HA# ) 10.0 2.0 21.0
assign (resid 97 and name S# )(resid 55 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 56 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 57 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 58 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 59 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 66 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 67 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 68 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 69 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 70 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 71 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 72 and name HA# ) 10.0 2.0 21.0
assign (resid 97 and name S# )(resid 80 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 81 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 82 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 83 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 84 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 85 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 86 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 87 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 88 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 89 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 90 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 91 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 92 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 93 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 94 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 95 and name HA ) 10.0 1.0 20.0
assign (resid 97 and name S# )(resid 96 and name HA ) 10.0 1.0 20.0


!!! INTRARESIDUE

!ssign (resid 1 and name HA )(resid 1 and name HB# ) 2.5 1.3 0.8
assign (resid 2 and name HN )(resid 2 and name HA ) 3.0 1.2 0.5
assign (resid 2 and name HN )(resid 2 and name HB1 ) 3.0 1.2 0.5
assign (resid 2 and name HN )(resid 2 and name HB2 ) 3.0 1.2 0.5 
assign (resid 3 and name HN )(resid 3 and name HA ) 3.0 1.2 0.5
assign (resid 3 and name HN )(resid 3 and name HB1 ) 3.0 1.2 0.5
assign (resid 3 and name HN )(resid 3 and name HB2 ) 4.0 2.2 1.0
assign (resid 3 and name HA )(resid 3 and name HD# ) 3.0 3.2 2.5
assign (resid 3 and name HA )(resid 3 and name HE# ) 3.0 3.2 2.5
assign (resid 3 and name HB# )(resid 3 and name HD# ) 2.5 3.7 3.2
assign (resid 3 and name HN )(resid 3 and name HE# ) 4.0 4.6 3.4
assign (resid 4 and name HN )(resid 4 and name HA ) 2.5 0.7 0.2
assign (resid 4 and name HN )(resid 4 and name HB ) 3.0 1.2 0.5
assign (resid 4 and name HN )(resid 4 and name HG# ) 3.0 2.2 1.5
assign (resid 4 and name HA )(resid 4 and name HG# ) 4.0 2.8 1.6
assign (resid 5 and name HN )(resid 5 and name HA ) 2.5 0.7 0.2
assign (resid 5 and name HN )(resid 5 and name HB ) 3.0 1.2 0.5
assign (resid 5 and name HN )(resid 5 and name HG1# ) 3.0 2.2 2.0
assign (resid 5 and name HN )(resid 5 and name HG2# ) 3.0 2.2 2.0
assign (resid 5 and name HA )(resid 5 and name HG1# ) 2.5 1.4 0.8 
assign (resid 5 and name HA )(resid 5 and name HG2# ) 2.5 1.4 0.8
assign (resid 6 and name HN )(resid 6 and name HA ) 4.5 2.7 1.5
assign (resid 6 and name HN )(resid 6 and name HB# ) 4.0 3.2 2.0
assign (resid 6 and name HN )(resid 6 and name HG# ) 4.0 3.2 2.0
assign (resid 6 and name HN )(resid 6 and name HE# ) 4.0 3.2 2.0
assign (resid 7 and name HN )(resid 7 and name HA ) 4.0 2.2 1.0
assign (resid 8 and name HN )(resid 8 and name HB ) 4.0 2.2 1.0
assign (resid 8 and name HN )(resid 8 and name HD# ) 4.0 3.2 2.0
assign (resid 8 and name HN )(resid 8 and name HG* ) 4.0 3.2 2.0
assign (resid 9 and name HN )(resid 9 and name HA ) 3.0 1.2 0.5
assign (resid 9 and name HN )(resid 9 and name HB ) 3.0 1.2 0.5
assign (resid 9 and name HN )(resid 9 and name HG# ) 3.0 2.2 1.5
assign (resid 9 and name HA )(resid 9 and name HG# ) 2.5 1.3 0.8
assign (resid 10 and name HD# )(resid 10 and name HB1 ) 2.5 1.7 1.2
assign (resid 10 and name HD# )(resid 10 and name HB2 ) 2.5 1.7 1.2
assign (resid 10 and name HD# )(resid 10 and name HG1 ) 3.0 2.2 2.0
assign (resid 10 and name HD# )(resid 10 and name HG2 ) 3.0 2.2 2.0
assign (resid 10 and name HA )(resid 10 and name HD# ) 2.5 1.3 0.8
assign (resid 10 and name HA )(resid 10 and name HG1 ) 4.0 2.2 1.0
assign (resid 10 and name HA )(resid 10 and name HG2 ) 4.0 2.2 1.0
assign (resid 11 and name HN )(resid 11 and name HA ) 3.0 1.2 0.5
assign (resid 11 and name HN )(resid 11 and name HB1 ) 2.5 0.7 0.2
assign (resid 11 and name HN )(resid 11 and name HB2 ) 2.5 0.7 0.2
assign (resid 12 and name HN )(resid 12 and name HA1 ) 2.5 0.7 0.2
assign (resid 12 and name HN )(resid 12 and name HA2 ) 2.5 0.7 0.2
assign (resid 13 and name HN )(resid 13 and name HA ) 3.0 1.2 0.5
assign (resid 13 and name HN )(resid 13 and name HB1 ) 3.0 1.2 0.5
assign (resid 13 and name HN )(resid 13 and name HB2 ) 3.0 1.2 0.5
assign (resid 13 and name HN )(resid 13 and name HG# ) 3.0 2.2 1.5
assign (resid 13 and name HA )(resid 13 and name HG1 ) 3.0 1.2 0.5
assign (resid 13 and name HA )(resid 13 and name HG2 ) 4.0 2.2 1.0
assign (resid 14 and name HN )(resid 14 and name HA ) 3.0 1.2 0.5
assign (resid 14 and name HN )(resid 14 and name HB1 ) 3.0 1.2 0.5
assign (resid 14 and name HN )(resid 14 and name HB2 ) 3.0 1.2 0.5
assign (resid 15 and name HN )(resid 15 and name HA ) 3.0 1.2 0.5
assign (resid 15 and name HN )(resid 15 and name HB1 ) 3.0 1.2 0.5
assign (resid 15 and name HN )(resid 15 and name HB2 ) 3.0 1.2 0.5 
assign (resid 16 and name HN )(resid 16 and name HA ) 2.5 0.7 0.2
assign (resid 16 and name HN )(resid 16 and name HB ) 3.0 1.2 0.5
assign (resid 16 and name HN )(resid 16 and name HG11 ) 3.0 1.2 0.5
assign (resid 16 and name HN )(resid 16 and name HG12 ) 2.5 0.7 0.2
assign (resid 16 and name HN )(resid 16 and name HG2# ) 3.0 2.2 1.5
assign (resid 16 and name HN )(resid 16 and name HD# ) 2.5 1.7 1.2
assign (resid 16 and name HA )(resid 16 and name HG2# ) 2.5 1.3 0.8
assign (resid 16 and name HA )(resid 16 and name HG1# ) 2.5 1.3 0.8
assign (resid 16 and name HA )(resid 16 and name HD# ) 3.0 2.2 1.5
assign (resid 17 and name HN )(resid 17 and name HA ) 2.5 0.7 0.2
assign (resid 17 and name HN )(resid 17 and name HB# ) 3.0 2.2 1.5
assign (resid 17 and name HN )(resid 17 and name HG# ) 4.0 3.2 2.0
assign (resid 18 and name HN )(resid 18 and name HA ) 2.5 0.7 0.2
assign (resid 18 and name HN )(resid 18 and name HB1 ) 3.0 1.2 0.5
assign (resid 18 and name HN )(resid 18 and name HB2 ) 3.0 1.2 0.5
assign (resid 19 and name HN )(resid 19 and name HA ) 4.0 2.2 1.0
assign (resid 19 and name HN )(resid 19 and name HB1 ) 4.0 2.2 1.0
assign (resid 19 and name HN )(resid 19 and name HB2 ) 3.0 1.2 0.5
assign (resid 20 and name HN )(resid 20 and name HA ) 4.0 2.2 1.0
assign (resid 21 and name HN )(resid 21 and name HA ) 2.5 0.7 0.2
assign (resid 21 and name HN )(resid 21 and name HB# ) 4.0 2.2 1.0
assign (resid 22 and name HN )(resid 22 and name HA ) 2.5 0.7 0.2
assign (resid 22 and name HN )(resid 22 and name HB ) 4.0 2.2 1.0
assign (resid 22 and name HN )(resid 22 and name HG# ) 3.0 2.2 1.5
assign (resid 23 and name HN )(resid 23 and name HA ) 2.5 0.7 0.2
assign (resid 23 and name HN )(resid 23 and name HB# ) 4.0 2.2 1.0
assign (resid 26 and name HN )(resid 26 and name HA ) 3.0 1.2 0.5
assign (resid 26 and name HN )(resid 26 and name HB1 ) 3.0 1.2 0.5
assign (resid 26 and name HN )(resid 26 and name HB2 ) 2.5 0.7 0.2
assign (resid 27 and name HN )(resid 27 and name HA ) 3.0 1.2 0.5
assign (resid 27 and name HN )(resid 27 and name HB# ) 2.5 1.3 0.8
assign (resid 28 and name HN )(resid 28 and name HA ) 2.5 0.7 0.2
assign (resid 28 and name HN )(resid 28 and name HB# ) 2.5 1.3 0.8
assign (resid 29 and name HN )(resid 29 and name HA ) 3.0 1.2 0.5
assign (resid 29 and name HN )(resid 29 and name HB# ) 3.0 1.8 1.1
assign (resid 29 and name HN )(resid 29 and name HG# ) 3.0 2.2 1.5
assign (resid 30 and name HN )(resid 30 and name HA ) 2.5 0.7 0.2
assign (resid 30 and name HN )(resid 30 and name HB# ) 2.5 1.3 0.8
assign (resid 30 and name HN )(resid 30 and name HG1 ) 4.0 2.2 1.0
assign (resid 30 and name HN )(resid 30 and name HG2 ) 4.0 2.2 1.0
!ssign (resid 30 and name HA )(resid 30 and name HB# ) 2.5 1.3 0.8
assign (resid 30 and name HA )(resid 30 and name HG1 ) 3.0 1.2 0.5
assign (resid 30 and name HA )(resid 30 and name HG2 ) 3.0 1.2 0.5
assign (resid 31 and name HN )(resid 31 and name HA ) 2.5 0.7 0.2
assign (resid 31 and name HN )(resid 31 and name HB# ) 2.5 1.3 0.8
assign (resid 32 and name HN )(resid 32 and name HA# ) 2.5 1.7 1.2
assign (resid 33 and name HN )(resid 33 and name HA ) 2.5 0.7 0.2
assign (resid 33 and name HN )(resid 33 and name HB1 ) 3.0 1.2 0.5
assign (resid 33 and name HN )(resid 33 and name HB2 ) 3.0 1.2 0.5 
assign (resid 33 and name HN )(resid 33 and name HG ) 3.0 1.2 0.5
assign (resid 33 and name HN )(resid 33 and name HD* ) 3.0 2.9 2.2
assign (resid 33 and name HA )(resid 33 and name HG ) 3.0 1.2 0.5
assign (resid 33 and name HA )(resid 33 and name HD* ) 2.5 2.4 1.9
assign (resid 34 and name HN )(resid 34 and name HA ) 2.5 0.7 0.2
assign (resid 34 and name HN )(resid 34 and name HB1 ) 2.5 0.7 0.2
assign (resid 34 and name HN )(resid 34 and name HB2 ) 2.5 0.7 0.2
assign (resid 35 and name HN )(resid 35 and name HA ) 4.0 2.2 1.0
assign (resid 35 and name HN )(resid 35 and name HD# ) 3.0 3.6 2.9
assign (resid 50 and name HN )(resid 50 and name HA ) 4.0 2.2 1.0
assign (resid 50 and name HN )(resid 50 and name HB# ) 4.0 3.2 2.0
assign (resid 50 and name HN )(resid 50 and name HD# ) 4.0 3.2 2.0
assign (resid 50 and name HN )(resid 50 and name HG# ) 4.0 3.2 2.0
assign (resid 51 and name HN )(resid 51 and name HA ) 4.0 2.2 1.0
assign (resid 51 and name HN )(resid 51 and name HB ) 3.0 1.2 0.5
assign (resid 51 and name HN )(resid 51 and name HD# ) 4.0 3.2 2.0 
assign (resid 51 and name HN )(resid 51 and name HG* ) 3.0 2.2 1.5
assign (resid 51 and name HA )(resid 51 and name HD# ) 4.0 3.2 2.0 
assign (resid 51 and name HA )(resid 51 and name HG* ) 2.5 1.3 0.8
assign (resid 52 and name HN )(resid 52 and name HA ) 3.0 1.2 0.5
assign (resid 52 and name HN )(resid 52 and name HB ) 4.0 2.2 1.0
assign (resid 52 and name HN )(resid 52 and name HG# ) 4.0 3.2 2.0
assign (resid 52 and name HA )(resid 52 and name HG# ) 2.5 1.3 0.8
assign (resid 52 and name HB )(resid 52 and name HG# ) 2.5 1.3 0.8
assign (resid 53 and name HN )(resid 53 and name HA ) 2.5 0.7 0.2
assign (resid 53 and name HN )(resid 53 and name HB# ) 2.5 1.3 0.8
assign (resid 54 and name HN )(resid 54 and name HA# ) 3.0 2.2 1.5
assign (resid 55 and name HN )(resid 55 and name HA ) 4.0 2.2 1.0
assign (resid 55 and name HN )(resid 55 and name HB# ) 4.0 3.2 2.0
assign (resid 56 and name HN )(resid 56 and name HA ) 2.5 0.7 0.2
assign (resid 56 and name HN )(resid 56 and name HB# ) 3.0 2.2 1.5
assign (resid 57 and name HN )(resid 57 and name HA ) 3.0 1.2 0.5
assign (resid 57 and name HN )(resid 57 and name HB# ) 3.0 2.2 1.5
assign (resid 58 and name HN )(resid 58 and name HA ) 2.5 0.7 0.2
assign (resid 60 and name HN )(resid 60 and name HA ) 4.0 2.2 1.0
assign (resid 60 and name HN )(resid 60 and name HB# ) 4.0 3.2 2.0
assign (resid 65 and name HN )(resid 65 and name HA ) 4.0 2.2 1.0
assign (resid 65 and name HN )(resid 65 and name HB# ) 4.0 3.2 2.0
assign (resid 66 and name HN )(resid 66 and name HA ) 2.5 0.7 0.2
assign (resid 66 and name HN )(resid 66 and name HB# ) 3.0 2.2 1.5
assign (resid 70 and name HN )(resid 70 and name HA ) 2.5 0.7 0.2
assign (resid 71 and name HN )(resid 71 and name HA ) 2.5 0.7 0.2
assign (resid 71 and name HN )(resid 71 and name HB# ) 2.5 1.7 1.2
assign (resid 72 and name HN )(resid 72 and name HA1 ) 2.5 0.7 0.2
assign (resid 72 and name HN )(resid 72 and name HA2 ) 2.5 0.7 0.2
assign (resid 73 and name HN )(resid 73 and name HA ) 3.0 1.2 0.5
assign (resid 73 and name HN )(resid 73 and name HB1 ) 3.0 1.2 0.5
assign (resid 73 and name HN )(resid 73 and name HB2 ) 2.5 0.7 0.2
assign (resid 73 and name HA )(resid 73 and name HD# ) 3.0 3.2 2.5
assign (resid 73 and name HA )(resid 73 and name HE# ) 4.0 4.2 3.0
assign (resid 73 and name HB1 )(resid 73 and name HD# ) 2.5 2.7 2.2
assign (resid 73 and name HB2 )(resid 73 and name HD#) 2.5 2.7 2.2
assign (resid 73 and name HN )(resid 73 and name HD# ) 2.5 3.1 2.6
assign (resid 73 and name HN )(resid 73 and name HE# ) 4.0 4.6 3.4
assign (resid 80 and name HN )(resid 80 and name HA ) 2.5 0.7 0.2
assign (resid 80 and name HN )(resid 80 and name HB# ) 4.0 3.2 2.0
assign (resid 83 and name HN )(resid 83 and name HA ) 2.5 0.7 0.2
assign (resid 85 and name HN )(resid 85 and name HA ) 2.5 0.7 0.2
assign (resid 85 and name HN )(resid 85 and name HB1 ) 3.0 1.2 0.5
assign (resid 85 and name HN )(resid 85 and name HB2 ) 3.0 1.2 0.5
assign (resid 86 and name HN )(resid 86 and name HA ) 3.0 1.2 0.5
assign (resid 86 and name HN )(resid 86 and name HG# ) 3.0 2.2 1.5
assign (resid 88 and name HN )(resid 88 and name HA ) 3.0 1.2 0.5
assign (resid 88 and name HN )(resid 88 and name HB# ) 2.5 1.3 0.8
assign (resid 88 and name HN )(resid 88 and name HG# ) 3.0 2.2 1.5
assign (resid 88 and name HA )(resid 88 and name HB# ) 3.0 1.8 1.1
assign (resid 88 and name HA )(resid 88 and name HG# ) 3.0 1.8 1.1
assign (resid 89 and name HN )(resid 89 and name HA ) 3.0 1.2 0.5
assign (resid 89 and name HN )(resid 89 and name HB# ) 4.0 3.2 2.0
assign (resid 91 and name HN )(resid 91 and name HA ) 4.0 2.2 1.0
assign (resid 91 and name HN )(resid 91 and name HB# ) 3.0 2.2 1.5
assign (resid 93 and name HN )(resid 93 and name HA ) 4.0 2.2 1.0
assign (resid 94 and name HN )(resid 94 and name HA ) 2.5 0.7 0.2 
assign (resid 94 and name HN )(resid 94 and name HB1 ) 3.0 1.2 0.5
assign (resid 94 and name HN )(resid 94 and name HB2 ) 2.5 0.7 0.2
assign (resid 95 and name HN )(resid 95 and name HA ) 3.0 1.2 0.5
assign (resid 95 and name HN )(resid 95 and name HB# ) 3.0 1.8 1.1
assign (resid 95 and name HN )(resid 95 and name HD1# ) 4.0 3.2 2.0 
assign (resid 95 and name HN )(resid 95 and name HD2# ) 4.0 3.2 2.0 
assign (resid 95 and name HN )(resid 95 and name HG ) 4.0 2.2 1.0 
assign (resid 96 and name HN )(resid 96 and name HA ) 2.5 0.7 0.2
assign (resid 96 and name HN )(resid 96 and name HB1 ) 2.5 0.7 0.2
assign (resid 96 and name HN )(resid 96 and name HB2 ) 3.0 1.2 0.5
assign (resid 96 and name HA )(resid 96 and name HD# ) 4.0 4.6 3.4
assign (resid 96 and name HA )(resid 96 and name HE# ) 4.0 4.6 3.4
assign (resid 96 and name HB# )(resid 96 and name HD#) 2.5 2.4 1.9
assign (resid 96 and name HB# )(resid 96 and name HE# ) 2.5 2.4 1.9


! Liaisons hydrogenes
assign (resid 16 and name O )(resid 4 and name N ) 3.3 0.8 0.2
assign (resid 4 and name O )(resid 16 and name N ) 3.3 0.8 0.2
assign (resid 16 and name O )(resid 5 and name N ) 3.3 0.8 0.2
assign (resid 5 and name O )(resid 16 and name N ) 3.3 0.8 0.2
assign (resid 14 and name O )(resid 7 and name N ) 3.3 0.8 0.2
assign (resid 7 and name O )(resid 14 and name N ) 3.3 0.8 0.2
assign (resid 12 and name O )(resid 9 and name N ) 3.3 0.8 0.2
assign (resid 9 and name O )(resid 12 and name N ) 3.3 0.8 0.2
assign (resid 9 and name O )(resid 11 and name N ) 3.3 0.8 0.2
assign (resid 8 and name O )(resid 89 and name N ) 3.3 0.8 0.2
assign (resid 87 and name O )(resid 8 and name N ) 3.3 0.8 0.2
assign (resid 6 and name O )(resid 87 and name N ) 3.3 0.8 0.2
assign (resid 50 and name O )(resid 88 and name N ) 3.3 0.8 0.2
assign (resid 88 and name O )(resid 50 and name N ) 3.3 0.8 0.2

assign (resid 16 and name O )(resid 4 and name HN ) 2.3 0.8 0.2
assign (resid 4 and name O )(resid 16 and name HN ) 2.3 0.8 0.2
assign (resid 16 and name O )(resid 5 and name HN ) 2.3 0.8 0.2
assign (resid 5 and name O )(resid 16 and name HN ) 2.3 0.8 0.2
assign (resid 14 and name O )(resid 7 and name HN ) 2.3 0.8 0.2
assign (resid 7 and name O )(resid 14 and name HN ) 2.3 0.8 0.2
assign (resid 12 and name O )(resid 9 and name HN ) 2.3 0.8 0.2
assign (resid 11 and name O )(resid 9 and name HN ) 2.3 0.8 0.2
assign (resid 9 and name O )(resid 12 and name HN ) 2.3 0.8 0.2
assign (resid 8 and name O )(resid 89 and name HN ) 2.3 0.8 0.2
assign (resid 87 and name O )(resid 8 and name HN ) 2.3 0.8 0.2
assign (resid 6 and name O )(resid 87 and name HN ) 2.3 0.8 0.2
assign (resid 50 and name O )(resid 88 and name HN ) 2.3 0.8 0.2
assign (resid 88 and name O )(resid 50 and name HN ) 2.3 0.8 0.2

assign (resid 23 and name O )(resid 27 and name N ) 3.3 0.8 0.2
assign (resid 24 and name O )(resid 28 and name N ) 3.3 0.8 0.2
assign (resid 25 and name O )(resid 29 and name N ) 3.3 0.8 0.2
assign (resid 26 and name O )(resid 30 and name N ) 3.3 0.8 0.2
assign (resid 27 and name O )(resid 31 and name N ) 3.3 0.8 0.2
assign (resid 28 and name O )(resid 32 and name N ) 3.3 0.8 0.2
assign (resid 29 and name O )(resid 33 and name N ) 3.3 0.8 0.2

assign (resid 23 and name O )(resid 27 and name HN ) 2.3 0.8 0.2
assign (resid 24 and name O )(resid 28 and name HN ) 2.3 0.8 0.2
assign (resid 25 and name O )(resid 29 and name HN ) 2.3 0.8 0.2
assign (resid 26 and name O )(resid 30 and name HN ) 2.3 0.8 0.2
assign (resid 27 and name O )(resid 31 and name HN ) 2.3 0.8 0.2
assign (resid 28 and name O )(resid 32 and name HN ) 2.3 0.8 0.2
assign (resid 29 and name O )(resid 33 and name HN ) 2.3 0.8 0.2

!! Cysteine cluster
assign (resid 39 and name ca )(resid 44 and name ca ) 7.0 1.0 1.0
assign (resid 44 and name ca )(resid 47 and name ca ) 7.9 1.0 1.0
assign (resid 47 and name ca )(resid 77 and name ca ) 6.5 1.0 1.0
assign (resid 39 and name ca )(resid 77 and name ca ) 8.5 1.0 1.0
assign (resid 39 and name ca )(resid 47 and name ca ) 9.4 1.0 1.0
assign (resid 44 and name ca )(resid 77 and name ca ) 9.9 1.0 1.0

end


!!!! DIHEDRAL ANGLES


!! From FdI Aphanothece sacrum a 2.2 A resolution/Tsukihara
!! J.Mol.Biol. 1990 V. 216 399.Average values.
!! Alpha helix from nmr data

!!cysteines cluster
  !! Cys 39
 assign  (resid   39 and name n)     (resid   39 and name ca ) 
         (resid   39 and name cb)   (resid   39 and name sg  )  1.0 66.0 40.0 2
 !! Cys 44
 assign  (resid   44 and name n)     (resid   44 and name ca ) 
         (resid   44 and name cb)   (resid   44 and name sg  )  1.0 90.0 40.0 2
 !! Cys 47
 assign  (resid   47 and name n)     (resid   47 and name ca ) 
         (resid   47 and name cb)   (resid   47 and name sg  )  1.0 68.0 40.0 2
 !! Cys 77
 assign  (resid   77 and name n)     (resid   77 and name ca ) 
         (resid   77 and name cb)   (resid   77 and name sg  )  1.0 69.0 40.0 2

!! Cys 39
 assign  (resid   39 and name ca)    (resid   39 and name cb ) 
         (resid   39 and name sg)    (resid   97 and name FE1  )  1.0 -43.0 40.0 2
!! Cys 44
 assign  (resid   44 and name ca)    (resid   44 and name cb ) 
         (resid   44 and name sg)    (resid   97 and name FE1  )  1.0 -69.0 40.0 2
!! Cys 47
 assign  (resid   47 and name ca)    (resid   47 and name cb ) 
         (resid   47 and name sg)    (resid   97 and name FE2  )  1.0 -124.0 40.0 2
!! Cys 77
 assign  (resid   77 and name ca)     (resid   77 and name cb ) 
        (resid   77 and name sg)     (resid   97 and name FE2  )  1.0 -115.0 40.0 2 

!! CLUSTER
  !!    Ser 38
 assign (resid   37 and name c)   (resid   38 and name n ) 
        (resid   38 and name ca)   (resid   38 and name c  )  1.0 -123.0 40.0 2
  !!    Cys 39 
 assign (resid   38 and name c)   (resid   39 and name n ) 
        (resid   39 and name ca)   (resid   39 and name c  )  1.0 -66.0 40.0 2
  !!    Ala 43 
 assign (resid   42 and name c )   (resid   43 and name n ) 
        (resid   43 and name ca)   (resid   43 and name c  )  1.0 -111.0 40.0 2
  !!    Cys 44 
 assign (resid   43 and name c )   (resid   44 and name n ) 
        (resid   44 and name ca)   (resid   44 and name c  )  1.0 -152.0 40.0 2
  !!    Ser 45 
 assign (resid   44 and name c )   (resid   45 and name n ) 
        (resid   45 and name ca)   (resid   45 and name c  )  1.0 -113.0 40.0 2
  !!    Thr 46 
 assign (resid   45 and name c )   (resid   46 and name n ) 
        (resid   46 and name ca)   (resid   46 and name c  )  1.0 -51.0 40.0 2
  !!    Cys 47
 assign (resid   46 and name c )   (resid   47 and name n ) 
        (resid   47 and name ca)   (resid   47 and name c  )  1.0 -92.0 40.0 2
  !!    Leu 75
 assign (resid   74 and name c )   (resid   75 and name n ) 
        (resid   75 and name ca)   (resid   75 and name c  )  1.0 -106.0 40.0 2
  !!    Thr 76 
 assign (resid   75 and name c )   (resid   76 and name n ) 
        (resid   76 and name ca)   (resid   76 and name c  )  1.0 -54.0 40.0 2
  !!    Cys 77
 assign (resid   76 and name c )   (resid   77 and name n ) 
        (resid   77 and name ca)   (resid   77 and name c  )  1.0 -91.0 40.0 2
  !!    Val 78 
 assign (resid   77 and name c )   (resid   78 and name n ) 
        (resid   78 and name ca)   (resid   78 and name c  )  1.0 -127.0 40.0 2

!! Psi restraints
!!    Ser 38
 assign (resid   38 and name n)   (resid   38 and name ca ) 
        (resid   38 and name c)   (resid   39 and name n  )  1.0 -88.0 40.0 2
!!    Cys 39
 assign (resid   39 and name n)   (resid   39 and name ca ) 
        (resid   39 and name c)   (resid   40 and name n  )  1.0 -18.0 40.0 2
!!    Ala 43
 assign (resid   43 and name n)   (resid   43 and name ca ) 
        (resid   43 and name c)   (resid   44 and name n  )  1.0 17.0 40.0 2
!!    Cys 44
 assign (resid   44 and name n)   (resid   44 and name ca ) 
        (resid   44 and name c)   (resid   45 and name n  )  1.0 -153.0 40.0 2
!!    Ser 45
 assign (resid   45 and name n)   (resid   45 and name ca ) 
        (resid   45 and name c)   (resid   46 and name n  )  1.0 0.6 40.0 2
!!    Thr 46
 assign (resid   46 and name n)   (resid   46 and name ca ) 
        (resid   46 and name c)   (resid   47 and name n  )  1.0 -43.0 40.0 2
!!    Cys 47
 assign (resid   47 and name n)   (resid   47 and name ca ) 
        (resid   47 and name c)   (resid   48 and name n  )  1.0 24.0 40.0 2
!!    Leu 75
 assign (resid   75 and name n)   (resid   75 and name ca ) 
        (resid   75 and name c)   (resid   76 and name n  )  1.0 100.0 40.0 2
!!    Thr 76
 assign (resid   76 and name n)   (resid   76 and name ca ) 
        (resid   76 and name c)   (resid   77 and name n  )  1.0 -30.0 40.0 2
!!    Cys 77
 assign (resid   77 and name n)   (resid   77 and name ca ) 
        (resid   77 and name c)   (resid   78 and name n  )  1.0 -23.0 40.0 2
!!    Val 78
 assign (resid   78 and name n)   (resid   78 and name ca ) 
        (resid   78 and name c)   (resid   79 and name n  )  1.0 24.0 40.0 2


!!Phi

!! 24
assign (resid   23 and name c )   (resid   24 and name n ) 
        (resid   24 and name ca)   (resid   24 and name c  )  1.0 -58.0 40.0 2
!! 25
assign (resid   24 and name c )   (resid   25 and name n ) 
        (resid   25 and name ca)   (resid   25 and name c  )  1.0 -58.0 40.0 2
!! 26
assign (resid   25 and name c )   (resid   26 and name n ) 
        (resid   26 and name ca)   (resid   26 and name c  )  1.0 -58.0 40.0 2
!! 27
assign (resid   26 and name c )   (resid   27 and name n ) 
        (resid   27 and name ca)   (resid   27 and name c  )  1.0 -58.0 40.0 2
!! 28
assign (resid   27 and name c )   (resid   28 and name n ) 
        (resid   28 and name ca)   (resid   28 and name c  )  1.0 -58.0 40.0 2
!! 29
assign (resid   28 and name c )   (resid   29 and name n ) 
        (resid   29 and name ca)   (resid   29 and name c  )  1.0 -58.0 40.0 2

end


  Entry H atom name         Orig H atom name
  Start of MODEL           1
 Raw file had  659 H/Q atoms
  Start of MODEL    1
    1   1H    ALA   1           H2       ALA   1  14.945  -0.276  -7.412
    2   2H    ALA   1           H3       ALA   1  14.450   1.207  -6.745
    3   3H    ALA   1           H1       ALA   1  14.883  -0.078  -5.726
    4    HA   ALA   1           HA       ALA   1  12.578  -0.119  -5.654
    5   1HB   ALA   1           HB2      ALA   1  12.391   1.519  -7.579
    6   2HB   ALA   1           HB3      ALA   1  12.549   0.144  -8.672
    7   3HB   ALA   1           HB1      ALA   1  11.170   0.246  -7.576
    8    H    SER   2           H        SER   2  12.045  -2.203  -5.231
    9    HA   SER   2           HA       SER   2  12.848  -4.268  -7.228
   10   1HB   SER   2           HB1      SER   2  12.435  -5.523  -4.743
   11   2HB   SER   2           HB2      SER   2  13.963  -5.248  -5.560
   12    HG   SER   2           HG       SER   2  12.682  -3.313  -3.954
   13    H    TYR   3           H        TYR   3  10.231  -2.892  -5.362
   14    HA   TYR   3           HA       TYR   3   8.010  -3.607  -5.138
   15   1HB   TYR   3           HB1      TYR   3   7.160  -4.415  -7.510
   16   2HB   TYR   3           HB2      TYR   3   7.565  -2.729  -7.180
   17    HD1  TYR   3           HD1      TYR   3   9.715  -1.799  -7.856
   18    HD2  TYR   3           HD2      TYR   3   8.566  -5.804  -8.853
   19    HE1  TYR   3           HE1      TYR   3  11.530  -1.888  -9.538
   20    HE2  TYR   3           HE2      TYR   3  10.373  -5.910 -10.543
   21    HH   TYR   3           HH       TYR   3  11.706  -4.281 -11.923
   22    H    THR   4           H        THR   4   8.275  -5.610  -3.715
   23    HA   THR   4           HA       THR   4   7.399  -7.977  -5.113
   24    HB   THR   4           HB       THR   4   9.965  -7.929  -3.530
   25    HG1  THR   4           HG1      THR   4  10.852  -8.485  -5.521
   26   1HG2  THR   4           HG2      THR   4   8.136 -10.110  -4.361
   27   2HG2  THR   4           HG2      THR   4   9.852 -10.388  -4.655
   28   3HG2  THR   4           HG2      THR   4   9.280 -10.049  -3.021
   29    H    VAL   5           H        VAL   5   8.130  -6.487  -1.954
   30    HA   VAL   5           HA       VAL   5   7.361  -8.447  -0.183
   31    HB   VAL   5           HB       VAL   5   6.450  -5.605   0.245
   32   1HG1  VAL   5           HG1      VAL   5   7.027  -7.997   1.900
   33   2HG1  VAL   5           HG1      VAL   5   7.590  -6.449   2.532
   34   3HG1  VAL   5           HG1      VAL   5   5.880  -6.686   2.173
   35   1HG2  VAL   5           HG2      VAL   5   9.094  -6.658  -0.315
   36   2HG2  VAL   5           HG2      VAL   5   8.602  -4.981  -0.085
   37   3HG2  VAL   5           HG2      VAL   5   9.020  -5.981   1.302
   38    H    LYS   6           H        LYS   6   5.300  -8.327   1.276
   39    HA   LYS   6           HA       LYS   6   3.147  -9.410  -0.236
   40   1HB   LYS   6           HB1      LYS   6   3.728  -8.846   2.595
   41   2HB   LYS   6           HB2      LYS   6   2.013  -8.824   2.180
   42   1HG   LYS   6           HG1      LYS   6   2.301 -11.085   2.603
   43   2HG   LYS   6           HG2      LYS   6   2.637 -11.043   0.872
   44   1HD   LYS   6           HD1      LYS   6   4.973 -11.152   1.200
   45   2HD   LYS   6           HD2      LYS   6   4.844 -10.676   2.894
   46   1HE   LYS   6           HE1      LYS   6   3.280 -12.974   2.734
   47   2HE   LYS   6           HE2      LYS   6   4.664 -13.335   1.703
   48   1HZ   LYS   6           HZ1      LYS   6   5.692 -12.079   3.928
   49   2HZ   LYS   6           HZ2      LYS   6   4.536 -13.168   4.532
   50   3HZ   LYS   6           HZ3      LYS   6   5.802 -13.728   3.547
   51    H    LEU   7           H        LEU   7   1.779  -8.307  -1.462
   52    HA   LEU   7           HA       LEU   7   0.582  -5.807  -0.392
   53   1HB   LEU   7           HB1      LEU   7   2.566  -5.591  -2.141
   54   2HB   LEU   7           HB2      LEU   7   1.294  -5.988  -3.284
   55    HG   LEU   7           HG       LEU   7   1.484  -3.590  -3.011
   56   1HD1  LEU   7           HD1      LEU   7  -0.738  -4.814  -3.328
   57   2HD1  LEU   7           HD1      LEU   7  -1.031  -4.414  -1.652
   58   3HD1  LEU   7           HD1      LEU   7  -0.796  -3.133  -2.822
   59   1HD2  LEU   7           HD2      LEU   7   2.365  -3.810  -0.652
   60   2HD2  LEU   7           HD2      LEU   7   1.194  -2.520  -0.901
   61   3HD2  LEU   7           HD2      LEU   7   0.695  -4.025  -0.150
   62    H    ILE   8           H        ILE   8  -1.675  -5.747  -0.879
   63    HA   ILE   8           HA       ILE   8  -2.557  -7.201  -3.223
   64    HB   ILE   8           HB       ILE   8  -3.062  -8.366  -0.509
   65   1HG1  ILE   8           HG1      ILE   8  -2.968 -10.350  -2.392
   66   2HG1  ILE   8           HG1      ILE   8  -1.936  -9.123  -3.123
   67   1HG2  ILE   8           HG2      ILE   8  -5.301  -7.884  -1.497
   68   2HG2  ILE   8           HG2      ILE   8  -4.815  -8.711  -2.974
   69   3HG2  ILE   8           HG2      ILE   8  -4.977  -9.617  -1.468
   70   1HD1  ILE   8           HD1      ILE   8  -1.077  -9.064  -0.523
   71   2HD1  ILE   8           HD1      ILE   8  -1.480 -10.770  -0.718
   72   3HD1  ILE   8           HD1      ILE   8  -0.312 -10.010  -1.799
   73    H    THR   9           H        THR   9  -4.359  -6.426  -4.032
   74    HA   THR   9           HA       THR   9  -6.145  -4.733  -2.360
   75    HB   THR   9           HB       THR   9  -5.670  -2.843  -3.560
   76    HG1  THR   9           HG1      THR   9  -4.792  -4.375  -5.744
   77   1HG2  THR   9           HG2      THR   9  -3.178  -4.480  -3.975
   78   2HG2  THR   9           HG2      THR   9  -3.266  -2.748  -4.273
   79   3HG2  THR   9           HG2      THR   9  -3.512  -3.372  -2.644
   80    HA   PRO  10           HA       PRO  10  -9.428  -5.986  -5.101
   81   1HB   PRO  10           HB1      PRO  10  -9.084  -4.059  -7.305
   82   2HB   PRO  10           HB2      PRO  10 -10.494  -4.338  -6.272
   83   1HG   PRO  10           HG1      PRO  10  -8.687  -2.171  -6.067
   84   2HG   PRO  10           HG2      PRO  10  -9.930  -2.618  -4.891
   85   1HD   PRO  10           HD2      PRO  10  -7.095  -2.831  -4.607
   86   2HD   PRO  10           HD1      PRO  10  -8.327  -3.286  -3.426
   87    H    ASP  11           H        ASP  11  -6.347  -5.143  -6.370
   88    HA   ASP  11           HA       ASP  11  -6.392  -7.219  -8.465
   89   1HB   ASP  11           HB1      ASP  11  -5.334  -4.917  -8.858
   90   2HB   ASP  11           HB2      ASP  11  -4.106  -5.379  -7.680
   91    H    GLY  12           H        GLY  12  -6.813  -8.519  -6.431
   92   1HA   GLY  12           HA1      GLY  12  -5.855  -9.453  -4.333
   93   2HA   GLY  12           HA2      GLY  12  -5.587 -10.559  -5.669
   94    H    GLU  13           H        GLU  13  -3.594 -11.345  -5.704
   95    HA   GLU  13           HA       GLU  13  -1.481 -10.604  -4.048
   96   1HB   GLU  13           HB1      GLU  13  -1.583 -12.750  -5.208
   97   2HB   GLU  13           HB2      GLU  13  -1.313 -11.943  -6.753
   98   1HG   GLU  13           HG1      GLU  13   0.842 -12.673  -6.158
   99   2HG   GLU  13           HG2      GLU  13   0.830 -10.993  -5.621
  100    H    SER  14           H        SER  14  -0.015  -9.021  -4.022
  101    HA   SER  14           HA       SER  14   0.853  -7.710  -6.509
  102   1HB   SER  14           HB1      SER  14  -0.827  -6.160  -5.835
  103   2HB   SER  14           HB2      SER  14  -0.444  -6.370  -4.132
  104    HG   SER  14           HG       SER  14   1.455  -5.381  -5.974
  105    H    SER  15           H        SER  15   3.074  -7.482  -6.381
  106    HA   SER  15           HA       SER  15   4.360  -7.993  -3.749
  107   1HB   SER  15           HB1      SER  15   5.952  -8.207  -6.225
  108   2HB   SER  15           HB2      SER  15   5.855  -9.296  -4.850
  109    HG   SER  15           HG       SER  15   3.685  -9.802  -5.699
  110    H    ILE  16           H        ILE  16   5.470  -6.267  -2.845
  111    HA   ILE  16           HA       ILE  16   6.748  -4.355  -4.600
  112    HB   ILE  16           HB       ILE  16   5.619  -2.694  -2.740
  113   1HG1  ILE  16           HG1      ILE  16   4.122  -4.795  -2.471
  114   2HG1  ILE  16           HG1      ILE  16   3.352  -3.230  -2.608
  115   1HG2  ILE  16           HG2      ILE  16   6.106  -2.572  -5.341
  116   2HG2  ILE  16           HG2      ILE  16   4.406  -2.984  -5.468
  117   3HG2  ILE  16           HG2      ILE  16   4.893  -1.531  -4.603
  118   1HD1  ILE  16           HD1      ILE  16   3.849  -4.434  -5.211
  119   2HD1  ILE  16           HD1      ILE  16   2.825  -5.447  -4.204
  120   3HD1  ILE  16           HD1      ILE  16   2.346  -3.789  -4.564
  121    H    GLU  17           H        GLU  17   8.708  -3.543  -3.703
  122    HA   GLU  17           HA       GLU  17   9.170  -3.406  -0.861
  123   1HB   GLU  17           HB1      GLU  17  10.783  -5.109  -0.653
  124   2HB   GLU  17           HB2      GLU  17   9.622  -5.858  -1.726
  125   1HG   GLU  17           HG1      GLU  17  11.299  -6.226  -3.156
  126   2HG   GLU  17           HG2      GLU  17  11.318  -4.492  -3.457
  127    H    CYS  18           H        CYS  18   9.059  -1.563  -2.949
  128    HA   CYS  18           HA       CYS  18  10.927  -0.680  -4.531
  129   1HB   CYS  18           HB1      CYS  18   9.121   0.668  -3.063
  130   2HB   CYS  18           HB2      CYS  18  10.609   1.281  -2.338
  131    HG   CYS  18           HG       CYS  18  11.297   2.314  -4.554
  132    H    SER  19           H        SER  19  11.610  -0.708  -1.024
  133    HA   SER  19           HA       SER  19  13.705  -0.397   0.071
  134   1HB   SER  19           HB1      SER  19  13.828  -2.607  -1.613
  135   2HB   SER  19           HB2      SER  19  15.232  -1.662  -2.102
  136    HG   SER  19           HG       SER  19  14.566  -2.683   0.451
  137    H    ASP  20           H        ASP  20  12.719   1.527  -1.899
  138    HA   ASP  20           HA       ASP  20  15.109   3.132  -2.242
  139   1HB   ASP  20           HB1      ASP  20  14.840   1.275  -4.171
  140   2HB   ASP  20           HB2      ASP  20  13.712   2.467  -4.816
  141    H    ASP  21           H        ASP  21  12.972   3.852  -0.829
  142    HA   ASP  21           HA       ASP  21  11.446   5.660  -0.632
  143   1HB   ASP  21           HB1      ASP  21  11.726   6.163  -3.590
  144   2HB   ASP  21           HB2      ASP  21  11.409   7.321  -2.297
  145    H    THR  22           H        THR  22   9.375   4.889  -0.358
  146    HA   THR  22           HA       THR  22   8.126   2.847  -1.731
  147    HB   THR  22           HB       THR  22   5.966   3.869  -1.080
  148    HG1  THR  22           HG1      THR  22   7.471   6.060  -0.146
  149   1HG2  THR  22           HG2      THR  22   8.042   3.075   0.580
  150   2HG2  THR  22           HG2      THR  22   7.518   4.606   1.281
  151   3HG2  THR  22           HG2      THR  22   6.362   3.292   1.064
  152    H    TYR  23           H        TYR  23   8.167   2.672  -3.949
  153    HA   TYR  23           HA       TYR  23   8.366   4.675  -5.847
  154   1HB   TYR  23           HB1      TYR  23   6.453   2.998  -7.045
  155   2HB   TYR  23           HB2      TYR  23   8.202   2.902  -7.219
  156    HD1  TYR  23           HD1      TYR  23   5.852   2.173  -4.421
  157    HD2  TYR  23           HD2      TYR  23   8.928   0.706  -7.009
  158    HE1  TYR  23           HE1      TYR  23   5.817   0.019  -3.214
  159    HE2  TYR  23           HE2      TYR  23   8.913  -1.456  -5.793
  160    HH   TYR  23           HH       TYR  23   7.249  -1.843  -2.817
  161    H    ILE  24           H        ILE  24   7.004   6.122  -6.889
  162    HA   ILE  24           HA       ILE  24   4.945   7.321  -5.420
  163    HB   ILE  24           HB       ILE  24   5.436   7.330  -8.406
  164   1HG1  ILE  24           HG1      ILE  24   6.133   9.775  -7.508
  165   2HG1  ILE  24           HG1      ILE  24   6.454   8.840  -6.046
  166   1HG2  ILE  24           HG2      ILE  24   3.153   8.227  -6.994
  167   2HG2  ILE  24           HG2      ILE  24   4.092   9.668  -7.381
  168   3HG2  ILE  24           HG2      ILE  24   3.581   8.577  -8.669
  169   1HD1  ILE  24           HD1      ILE  24   7.431   7.617  -8.557
  170   2HD1  ILE  24           HD1      ILE  24   8.241   9.111  -8.086
  171   3HD1  ILE  24           HD1      ILE  24   8.215   7.737  -6.981
  172    H    LEU  25           H        LEU  25   3.896   6.249  -8.576
  173    HA   LEU  25           HA       LEU  25   1.285   5.590  -7.633
  174   1HB   LEU  25           HB1      LEU  25   1.820   6.283  -9.958
  175   2HB   LEU  25           HB2      LEU  25   2.616   4.730 -10.220
  176    HG   LEU  25           HG       LEU  25   0.019   4.253  -9.097
  177   1HD1  LEU  25           HD1      LEU  25   0.134   6.554 -10.831
  178   2HD1  LEU  25           HD1      LEU  25  -0.756   5.259 -11.631
  179   3HD1  LEU  25           HD1      LEU  25  -1.272   5.834 -10.047
  180   1HD2  LEU  25           HD2      LEU  25   1.762   3.248 -11.081
  181   2HD2  LEU  25           HD2      LEU  25   0.237   2.539 -10.550
  182   3HD2  LEU  25           HD2      LEU  25   0.263   3.650 -11.920
  183    H    ASP  26           H        ASP  26   4.080   3.464  -8.391
  184    HA   ASP  26           HA       ASP  26   2.795   0.967  -8.316
  185   1HB   ASP  26           HB1      ASP  26   5.446   1.861  -8.274
  186   2HB   ASP  26           HB2      ASP  26   5.285   0.890  -6.811
  187    H    ALA  27           H        ALA  27   4.487   2.336  -5.474
  188    HA   ALA  27           HA       ALA  27   3.247   0.596  -3.618
  189   1HB   ALA  27           HB1      ALA  27   4.581   3.271  -3.383
  190   2HB   ALA  27           HB2      ALA  27   3.665   2.664  -2.005
  191   3HB   ALA  27           HB3      ALA  27   5.021   1.733  -2.642
  192    H    ALA  28           H        ALA  28   2.046   3.280  -5.415
  193    HA   ALA  28           HA       ALA  28  -0.117   4.027  -3.725
  194   1HB   ALA  28           HB2      ALA  28   0.815   5.121  -5.953
  195   2HB   ALA  28           HB3      ALA  28  -0.434   4.121  -6.696
  196   3HB   ALA  28           HB1      ALA  28  -0.871   5.329  -5.488
  197    H    GLU  29           H        GLU  29   0.206   1.582  -6.300
  198    HA   GLU  29           HA       GLU  29  -2.422   0.603  -6.422
  199   1HB   GLU  29           HB1      GLU  29   0.073  -1.118  -6.183
  200   2HB   GLU  29           HB2      GLU  29  -1.471  -1.609  -6.880
  201   1HG   GLU  29           HG1      GLU  29  -0.537   0.834  -8.130
  202   2HG   GLU  29           HG2      GLU  29   0.692  -0.426  -8.244
  203    H    GLU  30           H        GLU  30  -0.004   0.469  -3.954
  204    HA   GLU  30           HA       GLU  30  -1.353  -1.450  -2.271
  205   1HB   GLU  30           HB1      GLU  30   0.529   0.685  -1.279
  206   2HB   GLU  30           HB2      GLU  30   0.328  -0.951  -0.680
  207   1HG   GLU  30           HG1      GLU  30   1.188  -1.779  -2.911
  208   2HG   GLU  30           HG2      GLU  30   1.610  -0.111  -3.279
  209    H    ALA  31           H        ALA  31  -0.966   2.018  -2.366
  210    HA   ALA  31           HA       ALA  31  -2.583   2.859  -0.278
  211   1HB   ALA  31           HB3      ALA  31  -1.176   4.085  -2.169
  212   2HB   ALA  31           HB1      ALA  31  -2.759   4.220  -2.932
  213   3HB   ALA  31           HB2      ALA  31  -2.487   4.920  -1.335
  214    H    GLY  32           H        GLY  32  -3.453   1.311  -3.266
  215   1HA   GLY  32           HA1      GLY  32  -5.771   0.220  -3.032
  216   2HA   GLY  32           HA2      GLY  32  -6.338   1.867  -2.758
  217    H    LEU  33           H        LEU  33  -3.809   0.979  -5.042
  218    HA   LEU  33           HA       LEU  33  -3.575   1.700  -7.254
  219   1HB   LEU  33           HB1      LEU  33  -4.846   0.219  -8.661
  220   2HB   LEU  33           HB2      LEU  33  -4.345  -0.663  -7.232
  221    HG   LEU  33           HG       LEU  33  -6.895   0.710  -6.896
  222   1HD1  LEU  33           HD1      LEU  33  -6.460  -1.176  -9.180
  223   2HD1  LEU  33           HD1      LEU  33  -7.964  -1.303  -8.268
  224   3HD1  LEU  33           HD1      LEU  33  -7.544   0.212  -9.069
  225   1HD2  LEU  33           HD2      LEU  33  -5.486  -1.455  -5.831
  226   2HD2  LEU  33           HD2      LEU  33  -7.132  -0.981  -5.416
  227   3HD2  LEU  33           HD2      LEU  33  -6.852  -2.192  -6.666
  228    H    ASP  34           H        ASP  34  -5.113   3.510  -5.676
  229    HA   ASP  34           HA       ASP  34  -7.348   4.363  -7.340
  230   1HB   ASP  34           HB1      ASP  34  -7.179   4.559  -4.766
  231   2HB   ASP  34           HB2      ASP  34  -6.134   5.944  -5.083
  232    H    LEU  35           H        LEU  35  -4.003   4.734  -7.374
  233    HA   LEU  35           HA       LEU  35  -2.564   6.280  -8.415
  234   1HB   LEU  35           HB1      LEU  35  -4.890   6.836 -10.257
  235   2HB   LEU  35           HB2      LEU  35  -3.170   6.796 -10.646
  236    HG   LEU  35           HG       LEU  35  -3.664   4.264  -9.607
  237   1HD1  LEU  35           HD1      LEU  35  -6.159   5.181 -10.066
  238   2HD1  LEU  35           HD1      LEU  35  -5.775   4.581 -11.680
  239   3HD1  LEU  35           HD1      LEU  35  -5.713   3.490 -10.296
  240   1HD2  LEU  35           HD2      LEU  35  -2.722   5.469 -11.975
  241   2HD2  LEU  35           HD2      LEU  35  -2.591   3.768 -11.529
  242   3HD2  LEU  35           HD2      LEU  35  -3.961   4.324 -12.490
  243    HA   PRO  36           HA       PRO  36  -4.791   9.708  -6.174
  244   1HB   PRO  36           HB1      PRO  36  -2.260  10.224  -4.891
  245   2HB   PRO  36           HB2      PRO  36  -3.764   9.656  -4.152
  246   1HG   PRO  36           HG1      PRO  36  -1.369   8.135  -4.623
  247   2HG   PRO  36           HG2      PRO  36  -2.895   7.562  -3.934
  248   1HD   PRO  36           HD2      PRO  36  -1.809   6.998  -6.550
  249   2HD   PRO  36           HD1      PRO  36  -3.326   6.404  -5.844
  250    H    TYR  37           H        TYR  37  -4.720  10.693  -8.353
  251    HA   TYR  37           HA       TYR  37  -2.222  12.179  -8.980
  252   1HB   TYR  37           HB1      TYR  37  -3.385  10.871 -10.787
  253   2HB   TYR  37           HB2      TYR  37  -4.769  11.951 -10.613
  254    HD1  TYR  37           HD1      TYR  37  -1.042  12.427 -10.716
  255    HD2  TYR  37           HD2      TYR  37  -4.874  13.534 -12.311
  256    HE1  TYR  37           HE1      TYR  37   0.055  14.079 -12.204
  257    HE2  TYR  37           HE2      TYR  37  -3.776  15.185 -13.801
  258    HH   TYR  37           HH       TYR  37  -0.404  15.242 -14.311
  259    H    SER  38           H        SER  38  -4.393  12.739  -6.845
  260    HA   SER  38           HA       SER  38  -5.510  15.300  -7.725
  261   1HB   SER  38           HB1      SER  38  -5.621  13.678  -5.196
  262   2HB   SER  38           HB2      SER  38  -6.132  15.363  -5.183
  263    HG   SER  38           HG       SER  38  -7.787  14.884  -6.448
  264    H    CYS  39           H        CYS  39  -3.578  14.544  -4.794
  265    HA   CYS  39           HA       CYS  39  -2.252  17.180  -5.206
  266   1HB   CYS  39           HB1      CYS  39  -2.050  17.411  -2.899
  267   2HB   CYS  39           HB2      CYS  39  -3.580  16.554  -3.036
  268    H    ARG  40           H        ARG  40  -1.518  13.813  -4.267
  269    HA   ARG  40           HA       ARG  40   0.409  12.557  -4.825
  270   1HB   ARG  40           HB1      ARG  40   0.572  14.324  -6.764
  271   2HB   ARG  40           HB2      ARG  40   1.836  15.030  -5.756
  272   1HG   ARG  40           HG1      ARG  40   3.288  13.453  -6.434
  273   2HG   ARG  40           HG2      ARG  40   2.212  12.186  -5.842
  274   1HD   ARG  40           HD1      ARG  40   1.632  11.634  -7.942
  275   2HD   ARG  40           HD2      ARG  40   1.141  13.295  -8.277
  276    HE   ARG  40           HE       ARG  40   3.908  13.368  -8.449
  277   1HH1  ARG  40           HH2      ARG  40   1.355  11.505  -9.841
  278   2HH1  ARG  40           HH2      ARG  40   2.200  11.217 -11.324
  279   1HH2  ARG  40           HH1      ARG  40   5.019  12.997 -10.379
  280   2HH2  ARG  40           HH1      ARG  40   4.272  12.058 -11.628
  281    H    ALA  41           H        ALA  41   0.452  15.539  -3.011
  282    HA   ALA  41           HA       ALA  41   2.900  14.629  -1.578
  283   1HB   ALA  41           HB3      ALA  41   2.289  17.119  -2.570
  284   2HB   ALA  41           HB1      ALA  41   1.800  17.269  -0.882
  285   3HB   ALA  41           HB2      ALA  41   3.455  16.809  -1.284
  286    H    GLY  42           H        GLY  42  -0.062  16.433  -0.627
  287   1HA   GLY  42           HA1      GLY  42  -1.006  14.449   1.202
  288   2HA   GLY  42           HA2      GLY  42  -0.001  15.597   2.086
  289    H    ALA  43           H        ALA  43  -2.864  15.352   0.027
  290    HA   ALA  43           HA       ALA  43  -4.121  17.536   1.537
  291   1HB   ALA  43           HB2      ALA  43  -2.975  17.927  -1.111
  292   2HB   ALA  43           HB3      ALA  43  -4.703  18.275  -1.092
  293   3HB   ALA  43           HB1      ALA  43  -3.622  19.121   0.014
  294    H    CYS  44           H        CYS  44  -4.334  14.868  -0.729
  295    HA   CYS  44           HA       CYS  44  -7.306  15.003  -0.539
  296   1HB   CYS  44           HB1      CYS  44  -7.377  13.665  -2.568
  297   2HB   CYS  44           HB2      CYS  44  -6.325  15.050  -2.844
  298    H    SER  45           H        SER  45  -7.906  12.362  -1.141
  299    HA   SER  45           HA       SER  45  -6.515  10.787   0.979
  300   1HB   SER  45           HB1      SER  45  -9.455  11.351   0.691
  301   2HB   SER  45           HB2      SER  45  -8.917   9.838   1.416
  302    HG   SER  45           HG       SER  45  -9.016  11.226   3.090
  303    H    THR  46           H        THR  46  -6.159  10.665  -1.871
  304    HA   THR  46           HA       THR  46  -7.675   8.303  -2.771
  305    HB   THR  46           HB       THR  46  -5.640   8.812  -4.621
  306    HG1  THR  46           HG1      THR  46  -5.694  11.044  -4.837
  307   1HG2  THR  46           HG2      THR  46  -8.274   8.469  -4.707
  308   2HG2  THR  46           HG2      THR  46  -8.266  10.229  -4.819
  309   3HG2  THR  46           HG2      THR  46  -7.419   9.264  -6.029
  310    H    CYS  47           H        CYS  47  -5.037   8.778  -0.821
  311    HA   CYS  47           HA       CYS  47  -3.647   6.331  -1.797
  312   1HB   CYS  47           HB1      CYS  47  -1.926   7.076   0.013
  313   2HB   CYS  47           HB2      CYS  47  -2.004   7.979  -1.496
  314    H    ALA  48           H        ALA  48  -5.780   5.338  -0.854
  315    HA   ALA  48           HA       ALA  48  -5.946   5.116   2.044
  316   1HB   ALA  48           HB2      ALA  48  -7.811   4.823   0.216
  317   2HB   ALA  48           HB3      ALA  48  -7.229   3.159   0.160
  318   3HB   ALA  48           HB1      ALA  48  -7.855   3.823   1.669
  319    H    GLY  49           H        GLY  49  -6.514   2.076   1.652
  320   1HA   GLY  49           HA1      GLY  49  -5.143   0.086   1.407
  321   2HA   GLY  49           HA2      GLY  49  -3.707   1.111   1.453
  322    H    LYS  50           H        LYS  50  -5.160  -1.192   3.267
  323    HA   LYS  50           HA       LYS  50  -5.209   0.138   5.850
  324   1HB   LYS  50           HB1      LYS  50  -5.550  -2.594   4.821
  325   2HB   LYS  50           HB2      LYS  50  -4.834  -2.518   6.431
  326   1HG   LYS  50           HG1      LYS  50  -6.889  -0.623   6.494
  327   2HG   LYS  50           HG2      LYS  50  -7.576  -1.986   5.610
  328   1HD   LYS  50           HD1      LYS  50  -6.250  -3.250   7.663
  329   2HD   LYS  50           HD2      LYS  50  -6.830  -1.781   8.449
  330   1HE   LYS  50           HE1      LYS  50  -9.009  -2.418   8.311
  331   2HE   LYS  50           HE2      LYS  50  -8.809  -3.089   6.692
  332   1HZ   LYS  50           HZ2      LYS  50  -7.330  -4.707   8.353
  333   2HZ   LYS  50           HZ3      LYS  50  -8.773  -4.418   9.202
  334   3HZ   LYS  50           HZ1      LYS  50  -8.827  -5.078   7.640
  335    H    ILE  51           H        ILE  51  -3.158   1.235   5.882
  336    HA   ILE  51           HA       ILE  51  -0.977   1.471   6.674
  337    HB   ILE  51           HB       ILE  51  -1.273  -1.473   7.283
  338   1HG1  ILE  51           HG1      ILE  51  -1.274  -0.016   9.641
  339   2HG1  ILE  51           HG1      ILE  51  -2.219   0.994   8.545
  340   1HG2  ILE  51           HG2      ILE  51   1.016   0.241   7.335
  341   2HG2  ILE  51           HG2      ILE  51   0.557  -0.119   8.999
  342   3HG2  ILE  51           HG2      ILE  51   0.896  -1.434   7.873
  343   1HD1  ILE  51           HD1      ILE  51  -2.711  -1.973   8.881
  344   2HD1  ILE  51           HD1      ILE  51  -3.556  -0.747   9.827
  345   3HD1  ILE  51           HD1      ILE  51  -3.747  -0.796   8.074
  346    H    THR  52           H        THR  52  -0.722   1.665   4.150
  347    HA   THR  52           HA       THR  52   0.734  -0.552   2.880
  348    HB   THR  52           HB       THR  52  -0.702   0.799   1.470
  349    HG1  THR  52           HG1      THR  52   1.361   0.112   0.642
  350   1HG2  THR  52           HG2      THR  52   0.828   3.049   2.739
  351   2HG2  THR  52           HG2      THR  52   0.109   3.268   1.143
  352   3HG2  THR  52           HG2      THR  52  -0.914   2.872   2.524
  353    H    ALA  53           H        ALA  53   1.543   1.609   5.139
  354    HA   ALA  53           HA       ALA  53   3.720   3.100   4.674
  355   1HB   ALA  53           HB2      ALA  53   2.705   2.140   6.922
  356   2HB   ALA  53           HB3      ALA  53   4.108   1.080   6.828
  357   3HB   ALA  53           HB1      ALA  53   4.326   2.828   6.875
  358    H    GLY  54           H        GLY  54   4.442  -0.260   5.603
  359   1HA   GLY  54           HA1      GLY  54   5.886  -1.724   4.296
  360   2HA   GLY  54           HA2      GLY  54   6.526  -0.282   3.501
  361    H    SER  55           H        SER  55   8.191   0.842   4.441
  362    HA   SER  55           HA       SER  55   9.001   0.514   7.197
  363   1HB   SER  55           HB1      SER  55  10.922  -0.661   5.185
  364   2HB   SER  55           HB2      SER  55  10.966  -0.790   6.942
  365    HG   SER  55           HG       SER  55   9.680  -2.441   6.808
  366    H    VAL  56           H        VAL  56  11.395   1.540   7.347
  367    HA   VAL  56           HA       VAL  56  12.405   3.688   7.131
  368    HB   VAL  56           HB       VAL  56  12.417   2.600   4.307
  369   1HG1  VAL  56           HG1      VAL  56  13.764   4.962   5.589
  370   2HG1  VAL  56           HG1      VAL  56  14.546   4.108   4.259
  371   3HG1  VAL  56           HG1      VAL  56  12.967   4.857   4.019
  372   1HG2  VAL  56           HG2      VAL  56  13.596   1.569   6.566
  373   2HG2  VAL  56           HG2      VAL  56  14.203   1.334   4.926
  374   3HG2  VAL  56           HG2      VAL  56  14.872   2.614   5.939
  375    H    ASP  57           H        ASP  57  10.549   4.967   7.661
  376    HA   ASP  57           HA       ASP  57   9.864   6.877   5.665
  377   1HB   ASP  57           HB1      ASP  57   7.540   6.239   5.247
  378   2HB   ASP  57           HB2      ASP  57   8.628   4.969   4.716
  379    H    GLN  58           H        GLN  58   9.681   8.616   6.978
  380    HA   GLN  58           HA       GLN  58   7.601   9.087   8.763
  381   1HB   GLN  58           HB1      GLN  58   8.791   8.844  10.981
  382   2HB   GLN  58           HB2      GLN  58   8.403   7.311  10.201
  383   1HG   GLN  58           HG1      GLN  58  10.926   8.101   9.187
  384   2HG   GLN  58           HG2      GLN  58  10.989   8.357  10.932
  385   1HE2  GLN  58           HE2      GLN  58  11.704   4.917  11.262
  386   2HE2  GLN  58           HE2      GLN  58  12.217   6.511  11.538
  387    H    SER  59           H        SER  59   9.240  10.496   6.878
  388    HA   SER  59           HA       SER  59  10.138  12.721   8.638
  389   1HB   SER  59           HB1      SER  59  12.212  12.989   7.449
  390   2HB   SER  59           HB2      SER  59  12.110  11.298   7.932
  391    HG   SER  59           HG       SER  59  11.020  11.129   5.726
  392    H    ASP  60           H        ASP  60   7.803  12.182   6.781
  393    HA   ASP  60           HA       ASP  60   6.678  13.273   5.009
  394   1HB   ASP  60           HB1      ASP  60   8.043  15.808   5.808
  395   2HB   ASP  60           HB2      ASP  60   6.334  15.505   5.500
  396    H    GLN  61           H        GLN  61   8.902  12.070   3.930
  397    HA   GLN  61           HA       GLN  61   9.982  14.187   2.106
  398   1HB   GLN  61           HB1      GLN  61  11.302  11.989   3.547
  399   2HB   GLN  61           HB2      GLN  61  11.691  12.037   1.826
  400   1HG   GLN  61           HG1      GLN  61  13.297  13.444   2.931
  401   2HG   GLN  61           HG2      GLN  61  12.160  14.516   2.113
  402   1HE2  GLN  61           HE2      GLN  61  12.257  14.413   6.202
  403   2HE2  GLN  61           HE2      GLN  61  13.091  13.240   5.303
  404    H    SER  62           H        SER  62  10.355  10.725   1.659
  405    HA   SER  62           HA       SER  62   9.628  10.575  -1.004
  406   1HB   SER  62           HB1      SER  62  10.100   8.717   1.028
  407   2HB   SER  62           HB2      SER  62   8.480   8.325   0.456
  408    HG   SER  62           HG       SER  62  10.824   8.638  -1.122
  409    H    PHE  63           H        PHE  63   7.514   9.593  -1.927
  410    HA   PHE  63           HA       PHE  63   5.181  10.784  -0.483
  411   1HB   PHE  63           HB1      PHE  63   5.500  10.709  -3.489
  412   2HB   PHE  63           HB2      PHE  63   4.292  11.593  -2.554
  413    HD1  PHE  63           HD1      PHE  63   4.881  13.628  -1.327
  414    HD2  PHE  63           HD2      PHE  63   7.816  11.483  -3.615
  415    HE1  PHE  63           HE1      PHE  63   6.414  15.573  -1.183
  416    HE2  PHE  63           HE2      PHE  63   9.350  13.428  -3.472
  417    HZ   PHE  63           HZ       PHE  63   8.649  15.472  -2.256
  418    H    LEU  64           H        LEU  64   5.020   8.432   0.287
  419    HA   LEU  64           HA       LEU  64   2.857   7.136  -0.905
  420   1HB   LEU  64           HB1      LEU  64   5.078   6.789  -2.553
  421   2HB   LEU  64           HB2      LEU  64   4.960   5.275  -1.661
  422    HG   LEU  64           HG       LEU  64   3.569   5.040  -3.609
  423   1HD1  LEU  64           HD1      LEU  64   2.586   4.904  -0.969
  424   2HD1  LEU  64           HD1      LEU  64   1.298   5.648  -1.915
  425   3HD1  LEU  64           HD1      LEU  64   1.941   4.074  -2.382
  426   1HD2  LEU  64           HD2      LEU  64   2.394   7.699  -2.738
  427   2HD2  LEU  64           HD2      LEU  64   3.301   7.376  -4.214
  428   3HD2  LEU  64           HD2      LEU  64   1.696   6.681  -3.997
  429    H    ASP  65           H        ASP  65   2.085   5.933   0.725
  430    HA   ASP  65           HA       ASP  65   2.011   4.512   2.601
  431   1HB   ASP  65           HB1      ASP  65   4.899   3.854   2.033
  432   2HB   ASP  65           HB2      ASP  65   3.680   2.839   2.795
  433    H    ASP  66           H        ASP  66   2.637   4.579   4.856
  434    HA   ASP  66           HA       ASP  66   3.943   5.273   6.700
  435   1HB   ASP  66           HB1      ASP  66   5.822   5.728   5.053
  436   2HB   ASP  66           HB2      ASP  66   5.206   7.378   4.957
  437    H    ASP  67           H        ASP  67   1.603   5.951   7.067
  438    HA   ASP  67           HA       ASP  67   0.761   8.651   6.638
  439   1HB   ASP  67           HB1      ASP  67  -0.835   6.957   7.405
  440   2HB   ASP  67           HB2      ASP  67   0.088   6.730   8.888
  441    H    GLN  68           H        GLN  68   3.125   7.208   8.638
  442    HA   GLN  68           HA       GLN  68   4.284   9.649   9.456
  443   1HB   GLN  68           HB1      GLN  68   3.546  10.012  11.643
  444   2HB   GLN  68           HB2      GLN  68   2.058   9.516  10.842
  445   1HG   GLN  68           HG1      GLN  68   3.883   7.695  12.433
  446   2HG   GLN  68           HG2      GLN  68   2.346   8.342  12.996
  447   1HE2  GLN  68           HE2      GLN  68   0.448   6.289  10.644
  448   2HE2  GLN  68           HE2      GLN  68   0.481   7.886  11.218
  449    H    ILE  69           H        ILE  69   4.026   6.173   9.631
  450    HA   ILE  69           HA       ILE  69   6.705   5.582   9.669
  451    HB   ILE  69           HB       ILE  69   7.112   6.819  11.707
  452   1HG1  ILE  69           HG1      ILE  69   7.078   4.247  13.057
  453   2HG1  ILE  69           HG1      ILE  69   7.644   4.087  11.393
  454   1HG2  ILE  69           HG2      ILE  69   4.493   5.913  12.367
  455   2HG2  ILE  69           HG2      ILE  69   5.590   5.306  13.607
  456   3HG2  ILE  69           HG2      ILE  69   5.508   7.036  13.271
  457   1HD1  ILE  69           HD1      ILE  69   8.964   6.345  12.166
  458   2HD1  ILE  69           HD1      ILE  69   8.906   5.457  13.689
  459   3HD1  ILE  69           HD1      ILE  69   9.649   4.723  12.268
  460    H    GLU  70           H        GLU  70   5.889   3.729   8.622
  461    HA   GLU  70           HA       GLU  70   5.206   1.489   8.517
  462   1HB   GLU  70           HB1      GLU  70   6.716   1.475  10.624
  463   2HB   GLU  70           HB2      GLU  70   5.201   1.437  11.529
  464   1HG   GLU  70           HG1      GLU  70   4.849  -0.735  11.029
  465   2HG   GLU  70           HG2      GLU  70   5.195  -0.467   9.319
  466    H    ALA  71           H        ALA  71   3.169   3.396   8.397
  467    HA   ALA  71           HA       ALA  71   0.899   1.792   9.110
  468   1HB   ALA  71           HB1      ALA  71   1.750   3.944  10.923
  469   2HB   ALA  71           HB2      ALA  71   0.075   4.096  10.390
  470   3HB   ALA  71           HB3      ALA  71   0.610   2.629  11.208
  471    H    GLY  72           H        GLY  72   0.876   2.141   6.733
  472   1HA   GLY  72           HA1      GLY  72   0.784   4.550   5.375
  473   2HA   GLY  72           HA2      GLY  72  -0.239   3.193   4.925
  474    H    TYR  73           H        TYR  73  -1.629   3.189   7.479
  475    HA   TYR  73           HA       TYR  73  -3.848   3.928   7.948
  476   1HB   TYR  73           HB1      TYR  73  -2.091   4.916   9.533
  477   2HB   TYR  73           HB2      TYR  73  -2.331   6.431   8.670
  478    HD1  TYR  73           HD2      TYR  73  -4.966   6.952   8.214
  479    HD2  TYR  73           HD1      TYR  73  -3.381   4.602  11.442
  480    HE1  TYR  73           HE2      TYR  73  -7.026   7.370   9.529
  481    HE2  TYR  73           HE1      TYR  73  -5.442   5.019  12.757
  482    HH   TYR  73           HH       TYR  73  -7.860   7.312  11.707
  483    H    VAL  74           H        VAL  74  -2.685   7.198   7.106
  484    HA   VAL  74           HA       VAL  74  -4.593   7.187   4.820
  485    HB   VAL  74           HB       VAL  74  -5.872   8.107   6.650
  486   1HG1  VAL  74           HG1      VAL  74  -3.926   8.638   8.104
  487   2HG1  VAL  74           HG1      VAL  74  -3.543  10.007   7.061
  488   3HG1  VAL  74           HG1      VAL  74  -5.047   9.994   7.982
  489   1HG2  VAL  74           HG2      VAL  74  -4.734  10.216   4.794
  490   2HG2  VAL  74           HG2      VAL  74  -6.211   9.280   4.568
  491   3HG2  VAL  74           HG2      VAL  74  -6.125  10.499   5.841
  492    H    LEU  75           H        LEU  75  -2.018   9.009   6.515
  493    HA   LEU  75           HA       LEU  75  -1.458  10.568   4.081
  494   1HB   LEU  75           HB1      LEU  75  -1.171  11.217   6.661
  495   2HB   LEU  75           HB2      LEU  75   0.436  10.543   6.389
  496    HG   LEU  75           HG       LEU  75   0.611  12.032   4.349
  497   1HD1  LEU  75           HD1      LEU  75  -1.846  12.400   4.114
  498   2HD1  LEU  75           HD1      LEU  75  -1.818  13.351   5.600
  499   3HD1  LEU  75           HD1      LEU  75  -0.941  13.911   4.177
  500   1HD2  LEU  75           HD2      LEU  75   0.290  13.189   7.127
  501   2HD2  LEU  75           HD2      LEU  75   1.784  12.725   6.311
  502   3HD2  LEU  75           HD2      LEU  75   0.890  14.148   5.772
  503    H    THR  76           H        THR  76  -1.153   8.197   3.129
  504    HA   THR  76           HA       THR  76   1.281   6.786   3.638
  505    HB   THR  76           HB       THR  76   0.695   5.453   1.829
  506    HG1  THR  76           HG1      THR  76  -0.025   6.243  -0.055
  507   1HG2  THR  76           HG2      THR  76  -1.279   5.886   3.434
  508   2HG2  THR  76           HG2      THR  76  -1.952   6.856   2.123
  509   3HG2  THR  76           HG2      THR  76  -1.639   5.139   1.878
  510    H    CYS  77           H        CYS  77   0.524   9.493   1.528
  511    HA   CYS  77           HA       CYS  77   2.942   9.413  -0.007
  512   1HB   CYS  77           HB1      CYS  77   2.375  12.015  -0.204
  513   2HB   CYS  77           HB2      CYS  77   1.477  10.785  -1.083
  514    H    VAL  78           H        VAL  78   3.188   9.528   3.144
  515    HA   VAL  78           HA       VAL  78   5.319  11.615   3.115
  516    HB   VAL  78           HB       VAL  78   3.371  10.833   5.295
  517   1HG1  VAL  78           HG1      VAL  78   6.152  11.531   5.587
  518   2HG1  VAL  78           HG1      VAL  78   5.150  12.830   6.234
  519   3HG1  VAL  78           HG1      VAL  78   4.965  11.186   6.845
  520   1HG2  VAL  78           HG2      VAL  78   4.071  13.321   3.754
  521   2HG2  VAL  78           HG2      VAL  78   2.484  12.619   4.062
  522   3HG2  VAL  78           HG2      VAL  78   3.344  13.455   5.355
  523    H    ALA  79           H        ALA  79   6.389   9.444   2.251
  524    HA   ALA  79           HA       ALA  79   7.303   7.865   4.612
  525   1HB   ALA  79           HB2      ALA  79   6.191   7.032   2.129
  526   2HB   ALA  79           HB3      ALA  79   7.860   6.473   2.199
  527   3HB   ALA  79           HB1      ALA  79   6.726   6.025   3.472
  528    H    TYR  80           H        TYR  80   9.499   6.647   3.912
  529    HA   TYR  80           HA       TYR  80  11.319   8.682   2.775
  530   1HB   TYR  80           HB1      TYR  80  11.306   7.855   5.361
  531   2HB   TYR  80           HB2      TYR  80  12.369   6.641   4.675
  532    HD1  TYR  80           HD2      TYR  80  12.025  10.161   3.486
  533    HD2  TYR  80           HD1      TYR  80  14.443   7.359   5.674
  534    HE1  TYR  80           HE2      TYR  80  13.879  11.799   3.543
  535    HE2  TYR  80           HE1      TYR  80  16.291   9.008   5.736
  536    HH   TYR  80           HH       TYR  80  16.823  11.234   3.941
  537    HA   PRO  81           HA       PRO  81  13.078   5.530   0.120
  538   1HB   PRO  81           HB1      PRO  81  14.547   3.710   1.910
  539   2HB   PRO  81           HB2      PRO  81  15.128   4.642   0.529
  540   1HG   PRO  81           HG1      PRO  81  15.604   5.258   3.238
  541   2HG   PRO  81           HG2      PRO  81  15.871   6.339   1.864
  542   1HD   PRO  81           HD2      PRO  81  13.838   6.500   3.915
  543   2HD   PRO  81           HD1      PRO  81  14.193   7.678   2.645
  544    H    THR  82           H        THR  82  13.162   2.953   2.523
  545    HA   THR  82           HA       THR  82  11.035   1.865   3.317
  546    HB   THR  82           HB       THR  82   9.614   2.975   1.569
  547    HG1  THR  82           HG1      THR  82   9.107   0.979   2.792
  548   1HG2  THR  82           HG2      THR  82  11.417   1.971  -0.229
  549   2HG2  THR  82           HG2      THR  82  10.121   0.779  -0.348
  550   3HG2  THR  82           HG2      THR  82   9.785   2.484  -0.655
  551    H    SER  83           H        SER  83  12.689   0.321   3.803
  552    HA   SER  83           HA       SER  83  14.025  -1.300   1.940
  553   1HB   SER  83           HB1      SER  83  14.234  -1.137   4.553
  554   2HB   SER  83           HB2      SER  83  13.076  -2.461   4.539
  555    HG   SER  83           HG       SER  83  15.579  -2.368   3.195
  556    H    ASP  84           H        ASP  84  10.687  -1.287   2.824
  557    HA   ASP  84           HA       ASP  84  10.027  -3.254   0.807
  558   1HB   ASP  84           HB1      ASP  84   8.892  -4.760   2.664
  559   2HB   ASP  84           HB2      ASP  84  10.584  -5.010   2.233
  560    H    CYS  85           H        CYS  85   7.545  -3.734   0.925
  561    HA   CYS  85           HA       CYS  85   6.202  -1.552   2.358
  562   1HB   CYS  85           HB1      CYS  85   6.539  -1.412  -0.317
  563   2HB   CYS  85           HB2      CYS  85   4.979  -2.234  -0.224
  564    HG   CYS  85           HG       CYS  85   4.857   0.500  -0.081
  565    H    THR  86           H        THR  86   3.650  -2.018   2.334
  566    HA   THR  86           HA       THR  86   2.879  -4.812   2.282
  567    HB   THR  86           HB       THR  86   3.026  -3.488   5.006
  568    HG1  THR  86           HG1      THR  86   4.870  -5.097   5.174
  569   1HG2  THR  86           HG2      THR  86   2.648  -6.323   3.991
  570   2HG2  THR  86           HG2      THR  86   2.955  -5.943   5.686
  571   3HG2  THR  86           HG2      THR  86   1.500  -5.336   4.897
  572    H    ILE  87           H        ILE  87   0.707  -4.447   1.610
  573    HA   ILE  87           HA       ILE  87  -0.660  -2.372   3.230
  574    HB   ILE  87           HB       ILE  87  -0.044  -1.398   0.977
  575   1HG1  ILE  87           HG1      ILE  87  -2.079  -0.212   0.776
  576   2HG1  ILE  87           HG1      ILE  87  -3.042  -1.609   1.239
  577   1HG2  ILE  87           HG2      ILE  87  -1.074  -3.839   0.082
  578   2HG2  ILE  87           HG2      ILE  87  -2.306  -2.659  -0.347
  579   3HG2  ILE  87           HG2      ILE  87  -0.658  -2.458  -0.923
  580   1HD1  ILE  87           HD1      ILE  87  -1.148  -0.800   3.297
  581   2HD1  ILE  87           HD1      ILE  87  -2.308   0.458   2.918
  582   3HD1  ILE  87           HD1      ILE  87  -2.861  -1.133   3.436
  583    H    GLU  88           H        GLU  88  -2.503  -2.904   3.989
  584    HA   GLU  88           HA       GLU  88  -3.607  -5.507   3.244
  585   1HB   GLU  88           HB1      GLU  88  -3.746  -3.731   5.565
  586   2HB   GLU  88           HB2      GLU  88  -5.323  -4.376   5.106
  587   1HG   GLU  88           HG1      GLU  88  -2.949  -6.210   5.239
  588   2HG   GLU  88           HG2      GLU  88  -3.801  -5.768   6.720
  589    H    THR  89           H        THR  89  -3.821  -3.907   1.034
  590    HA   THR  89           HA       THR  89  -6.472  -2.584   1.125
  591    HB   THR  89           HB       THR  89  -4.781  -3.376  -1.281
  592    HG1  THR  89           HG1      THR  89  -5.053  -0.757  -0.352
  593   1HG2  THR  89           HG2      THR  89  -7.322  -1.850  -0.873
  594   2HG2  THR  89           HG2      THR  89  -6.235  -1.351  -2.168
  595   3HG2  THR  89           HG2      THR  89  -6.893  -2.986  -2.150
  596    H    HIS  90           H        HIS  90  -5.081  -5.588   1.029
  597    HA   HIS  90           HA       HIS  90  -6.738  -7.198  -0.586
  598   1HB   HIS  90           HB1      HIS  90  -4.583  -7.928   0.269
  599   2HB   HIS  90           HB2      HIS  90  -5.094  -7.666   1.927
  600    HD1  HIS  90           HD1      HIS  90  -6.837  -9.533  -0.923
  601    HD2  HIS  90           HD2      HIS  90  -5.483 -10.201   2.963
  602    HE1  HIS  90           HE1      HIS  90  -7.536 -11.890  -0.316
  603    H    LYS  91           H        LYS  91  -8.539  -8.521   0.059
  604    HA   LYS  91           HA       LYS  91 -10.358  -9.202   1.415
  605   1HB   LYS  91           HB1      LYS  91  -8.605  -8.410   3.331
  606   2HB   LYS  91           HB2      LYS  91  -9.876  -7.206   3.550
  607   1HG   LYS  91           HG1      LYS  91 -11.499  -8.820   4.059
  608   2HG   LYS  91           HG2      LYS  91 -10.588 -10.117   3.286
  609   1HD   LYS  91           HD1      LYS  91 -10.475 -10.317   5.741
  610   2HD   LYS  91           HD2      LYS  91  -8.881  -9.981   5.066
  611   1HE   LYS  91           HE1      LYS  91  -8.749  -7.956   6.082
  612   2HE   LYS  91           HE2      LYS  91 -10.428  -7.562   5.710
  613   1HZ   LYS  91           HZ3      LYS  91 -10.877  -9.392   7.497
  614   2HZ   LYS  91           HZ1      LYS  91  -9.316  -8.984   8.021
  615   3HZ   LYS  91           HZ2      LYS  91 -10.529  -7.796   7.962
  616    H    GLU  92           H        GLU  92  -9.586  -5.764   1.042
  617    HA   GLU  92           HA       GLU  92 -10.971  -3.968   0.448
  618   1HB   GLU  92           HB1      GLU  92 -12.806  -6.261  -0.312
  619   2HB   GLU  92           HB2      GLU  92 -13.151  -4.567  -0.662
  620   1HG   GLU  92           HG1      GLU  92 -10.517  -5.749  -1.492
  621   2HG   GLU  92           HG2      GLU  92 -11.953  -6.033  -2.476
  622    H    GLU  93           H        GLU  93 -11.273  -5.668   3.111
  623    HA   GLU  93           HA       GLU  93 -12.572  -5.494   5.062
  624   1HB   GLU  93           HB1      GLU  93 -13.033  -2.820   3.726
  625   2HB   GLU  93           HB2      GLU  93 -13.726  -3.211   5.300
  626   1HG   GLU  93           HG1      GLU  93 -10.974  -3.978   5.340
  627   2HG   GLU  93           HG2      GLU  93 -11.072  -2.330   4.717
  628    H    ASP  94           H        ASP  94 -13.764  -6.620   2.550
  629    HA   ASP  94           HA       ASP  94 -16.559  -6.503   3.436
  630   1HB   ASP  94           HB1      ASP  94 -15.539  -5.376   0.963
  631   2HB   ASP  94           HB2      ASP  94 -16.740  -6.628   0.651
  632    H    LEU  95           H        LEU  95 -14.273  -7.988   1.159
  633    HA   LEU  95           HA       LEU  95 -15.036 -10.656   2.071
  634   1HB   LEU  95           HB1      LEU  95 -16.839 -10.065   0.421
  635   2HB   LEU  95           HB2      LEU  95 -15.588  -9.906  -0.812
  636    HG   LEU  95           HG       LEU  95 -15.156 -12.387   0.514
  637   1HD1  LEU  95           HD1      LEU  95 -18.031 -11.784  -0.177
  638   2HD1  LEU  95           HD1      LEU  95 -17.402 -13.431  -0.235
  639   3HD1  LEU  95           HD1      LEU  95 -17.389 -12.534   1.284
  640   1HD2  LEU  95           HD2      LEU  95 -15.669 -11.306  -2.170
  641   2HD2  LEU  95           HD2      LEU  95 -14.554 -12.577  -1.667
  642   3HD2  LEU  95           HD2      LEU  95 -16.250 -12.959  -1.962
  643    H    TYR  96           H        TYR  96 -13.712  -9.329  -0.962
  644    HA   TYR  96           HA       TYR  96 -11.073 -10.378  -0.235
  645   1HB   TYR  96           HB1      TYR  96 -12.033 -12.232  -1.446
  646   2HB   TYR  96           HB2      TYR  96 -12.622 -11.152  -2.710
  647    HD1  TYR  96           HD2      TYR  96  -9.369 -11.765  -0.942
  648    HD2  TYR  96           HD1      TYR  96 -11.413 -11.221  -4.677
  649    HE1  TYR  96           HE2      TYR  96  -7.226 -12.024  -2.151
  650    HE2  TYR  96           HE1      TYR  96  -9.273 -11.481  -5.890
  651    HH   TYR  96           HH       TYR  96  -7.061 -12.506  -5.517
   
  No H/Q in entry =         651
  Start of MODEL           2
 Raw file had  659 H/Q atoms
  Start of MODEL    2
    1   1H    ALA   1           H1       ALA   1  11.866   1.337  -8.421
    2   2H    ALA   1           H2       ALA   1  10.742   1.027  -9.658
    3   3H    ALA   1           H3       ALA   1  10.203   1.439  -8.101
    4    HA   ALA   1           HA       ALA   1  10.114  -0.691  -7.565
    5   1HB   ALA   1           HB3      ALA   1  10.359  -0.734 -10.326
    6   2HB   ALA   1           HB1      ALA   1  11.635  -1.832  -9.798
    7   3HB   ALA   1           HB2      ALA   1   9.964  -2.124  -9.316
    8    H    SER   2           H        SER   2  11.527  -0.613  -5.788
    9    HA   SER   2           HA       SER   2  14.418  -1.022  -6.283
   10   1HB   SER   2           HB1      SER   2  12.944   0.358  -4.315
   11   2HB   SER   2           HB2      SER   2  13.686  -1.010  -3.493
   12    HG   SER   2           HG       SER   2  15.674  -0.349  -4.556
   13    H    TYR   3           H        TYR   3  12.000  -2.430  -4.064
   14    HA   TYR   3           HA       TYR   3  13.530  -4.985  -4.260
   15   1HB   TYR   3           HB1      TYR   3  12.022  -3.682  -2.117
   16   2HB   TYR   3           HB2      TYR   3  11.634  -5.393  -2.291
   17    HD1  TYR   3           HD2      TYR   3  14.558  -3.053  -2.186
   18    HD2  TYR   3           HD1      TYR   3  13.054  -6.981  -1.315
   19    HE1  TYR   3           HE2      TYR   3  16.699  -3.625  -1.074
   20    HE2  TYR   3           HE1      TYR   3  15.196  -7.553  -0.202
   21    HH   TYR   3           HH       TYR   3  17.818  -5.153   0.082
   22    H    THR   4           H        THR   4  10.134  -5.058  -3.312
   23    HA   THR   4           HA       THR   4   8.868  -5.414  -5.766
   24    HB   THR   4           HB       THR   4  10.429  -7.115  -6.371
   25    HG1  THR   4           HG1      THR   4   8.438  -8.786  -5.438
   26   1HG2  THR   4           HG2      THR   4  11.278  -7.553  -4.090
   27   2HG2  THR   4           HG2      THR   4   9.787  -8.418  -3.717
   28   3HG2  THR   4           HG2      THR   4  10.893  -9.050  -4.937
   29    H    VAL   5           H        VAL   5   8.330  -4.886  -2.861
   30    HA   VAL   5           HA       VAL   5   6.553  -7.076  -2.130
   31    HB   VAL   5           HB       VAL   5   6.888  -4.500  -0.605
   32   1HG1  VAL   5           HG1      VAL   5   5.071  -6.219  -0.048
   33   2HG1  VAL   5           HG1      VAL   5   6.383  -7.316   0.382
   34   3HG1  VAL   5           HG1      VAL   5   6.171  -5.805   1.265
   35   1HG2  VAL   5           HG2      VAL   5   8.986  -6.173  -1.300
   36   2HG2  VAL   5           HG2      VAL   5   8.949  -5.126   0.115
   37   3HG2  VAL   5           HG2      VAL   5   8.476  -6.816   0.260
   38    H    LYS   6           H        LYS   6   5.015  -4.526  -0.811
   39    HA   LYS   6           HA       LYS   6   3.191  -3.163  -1.432
   40   1HB   LYS   6           HB1      LYS   6   4.377  -3.335  -3.796
   41   2HB   LYS   6           HB2      LYS   6   3.020  -4.380  -4.158
   42   1HG   LYS   6           HG1      LYS   6   2.742  -1.614  -2.972
   43   2HG   LYS   6           HG2      LYS   6   2.637  -1.959  -4.694
   44   1HD   LYS   6           HD1      LYS   6   0.512  -2.679  -4.506
   45   2HD   LYS   6           HD2      LYS   6   0.930  -3.743  -3.164
   46   1HE   LYS   6           HE1      LYS   6   0.042  -2.310  -1.687
   47   2HE   LYS   6           HE2      LYS   6   1.045  -0.997  -2.299
   48   1HZ   LYS   6           HZ3      LYS   6  -0.682  -1.035  -4.230
   49   2HZ   LYS   6           HZ1      LYS   6  -1.681  -1.769  -3.072
   50   3HZ   LYS   6           HZ2      LYS   6  -1.038  -0.223  -2.780
   51    H    LEU   7           H        LEU   7   2.106  -5.625  -3.685
   52    HA   LEU   7           HA       LEU   7   0.995  -7.670  -3.131
   53   1HB   LEU   7           HB1      LEU   7   1.578  -7.502  -0.732
   54   2HB   LEU   7           HB2      LEU   7   0.219  -6.400  -0.518
   55    HG   LEU   7           HG       LEU   7  -1.372  -8.054  -0.951
   56   1HD1  LEU   7           HD1      LEU   7   0.886  -9.469  -2.359
   57   2HD1  LEU   7           HD1      LEU   7  -0.537 -10.371  -1.832
   58   3HD1  LEU   7           HD1      LEU   7  -0.709  -9.043  -2.979
   59   1HD2  LEU   7           HD2      LEU   7   0.357  -8.433   1.070
   60   2HD2  LEU   7           HD2      LEU   7  -0.986  -9.534   0.766
   61   3HD2  LEU   7           HD2      LEU   7   0.632  -9.938   0.193
   62    H    ILE   8           H        ILE   8  -0.714  -4.713  -1.995
   63    HA   ILE   8           HA       ILE   8  -2.815  -3.901  -2.713
   64    HB   ILE   8           HB       ILE   8  -2.739  -6.006  -4.888
   65   1HG1  ILE   8           HG1      ILE   8  -1.418  -3.286  -4.772
   66   2HG1  ILE   8           HG1      ILE   8  -0.650  -4.843  -5.080
   67   1HG2  ILE   8           HG2      ILE   8  -4.041  -3.271  -4.662
   68   2HG2  ILE   8           HG2      ILE   8  -4.129  -4.319  -6.074
   69   3HG2  ILE   8           HG2      ILE   8  -4.876  -4.818  -4.557
   70   1HD1  ILE   8           HD1      ILE   8  -2.775  -4.492  -6.970
   71   2HD1  ILE   8           HD1      ILE   8  -1.768  -3.043  -6.984
   72   3HD1  ILE   8           HD1      ILE   8  -1.044  -4.624  -7.282
   73    H    THR   9           H        THR   9  -4.349  -6.513  -4.166
   74    HA   THR   9           HA       THR   9  -4.976  -7.859  -1.568
   75    HB   THR   9           HB       THR   9  -7.426  -7.502  -2.906
   76    HG1  THR   9           HG1      THR   9  -6.379  -5.831  -4.077
   77   1HG2  THR   9           HG2      THR   9  -6.936  -7.552  -0.455
   78   2HG2  THR   9           HG2      THR   9  -6.333  -5.904  -0.598
   79   3HG2  THR   9           HG2      THR   9  -8.026  -6.252  -0.937
   80    HA   PRO  10           HA       PRO  10  -5.749 -11.495  -3.984
   81   1HB   PRO  10           HB1      PRO  10  -8.680 -11.319  -4.021
   82   2HB   PRO  10           HB2      PRO  10  -7.656 -12.555  -3.279
   83   1HG   PRO  10           HG1      PRO  10  -9.068 -10.485  -1.926
   84   2HG   PRO  10           HG2      PRO  10  -7.899 -11.614  -1.222
   85   1HD   PRO  10           HD2      PRO  10  -7.560  -8.809  -1.661
   86   2HD   PRO  10           HD1      PRO  10  -6.370  -9.949  -1.016
   87    H    ASP  11           H        ASP  11  -7.408  -8.510  -4.462
   88    HA   ASP  11           HA       ASP  11  -7.496  -8.842  -7.401
   89   1HB   ASP  11           HB1      ASP  11  -9.533  -7.951  -6.056
   90   2HB   ASP  11           HB2      ASP  11  -8.560  -6.504  -5.794
   91    H    GLY  12           H        GLY  12  -5.067  -8.791  -7.038
   92   1HA   GLY  12           HA1      GLY  12  -3.673  -6.773  -8.004
   93   2HA   GLY  12           HA2      GLY  12  -4.035  -6.136  -6.409
   94    H    GLU  13           H        GLU  13  -1.712  -7.634  -8.092
   95    HA   GLU  13           HA       GLU  13  -0.514  -8.833  -5.631
   96   1HB   GLU  13           HB1      GLU  13  -1.146 -10.172  -8.088
   97   2HB   GLU  13           HB2      GLU  13   0.609 -10.042  -7.975
   98   1HG   GLU  13           HG1      GLU  13  -0.190 -10.736  -5.391
   99   2HG   GLU  13           HG2      GLU  13  -1.220 -11.714  -6.436
  100    H    SER  14           H        SER  14   0.231  -6.523  -5.588
  101    HA   SER  14           HA       SER  14   2.039  -5.616  -7.683
  102   1HB   SER  14           HB1      SER  14   0.773  -3.948  -6.535
  103   2HB   SER  14           HB2      SER  14   1.296  -4.539  -4.959
  104    HG   SER  14           HG       SER  14   2.719  -3.109  -6.923
  105    H    SER  15           H        SER  15   4.251  -5.506  -7.641
  106    HA   SER  15           HA       SER  15   5.664  -6.674  -5.296
  107   1HB   SER  15           HB1      SER  15   7.210  -7.450  -7.397
  108   2HB   SER  15           HB2      SER  15   5.979  -8.469  -6.657
  109    HG   SER  15           HG       SER  15   5.359  -6.630  -8.707
  110    H    ILE  16           H        ILE  16   6.539  -4.688  -4.599
  111    HA   ILE  16           HA       ILE  16   8.585  -3.512  -6.293
  112    HB   ILE  16           HB       ILE  16   7.295  -1.280  -5.204
  113   1HG1  ILE  16           HG1      ILE  16   5.399  -3.096  -5.198
  114   2HG1  ILE  16           HG1      ILE  16   5.063  -1.472  -5.734
  115   1HG2  ILE  16           HG2      ILE  16   8.111  -2.366  -7.800
  116   2HG2  ILE  16           HG2      ILE  16   6.718  -1.288  -7.905
  117   3HG2  ILE  16           HG2      ILE  16   8.223  -0.717  -7.184
  118   1HD1  ILE  16           HD1      ILE  16   6.040  -3.237  -7.862
  119   2HD1  ILE  16           HD1      ILE  16   4.504  -3.743  -7.164
  120   3HD1  ILE  16           HD1      ILE  16   4.665  -2.136  -7.867
  121    H    GLU  17           H        GLU  17   6.859  -2.794  -3.250
  122    HA   GLU  17           HA       GLU  17   7.737  -2.768  -1.049
  123   1HB   GLU  17           HB1      GLU  17   9.514  -4.393  -1.776
  124   2HB   GLU  17           HB2      GLU  17  10.485  -3.007  -2.254
  125   1HG   GLU  17           HG1      GLU  17  10.586  -2.197  -0.008
  126   2HG   GLU  17           HG2      GLU  17   9.350  -3.335   0.523
  127    H    CYS  18           H        CYS  18   9.439  -0.962  -3.589
  128    HA   CYS  18           HA       CYS  18  10.190   1.271  -3.572
  129   1HB   CYS  18           HB1      CYS  18   7.786   1.700  -3.224
  130   2HB   CYS  18           HB2      CYS  18   7.988   1.463  -1.490
  131    HG   CYS  18           HG       CYS  18   8.490   3.888  -1.428
  132    H    SER  19           H        SER  19  11.119  -0.846  -1.508
  133    HA   SER  19           HA       SER  19  11.798   0.526   0.917
  134   1HB   SER  19           HB1      SER  19  12.028  -1.766   1.161
  135   2HB   SER  19           HB2      SER  19  12.683  -1.977  -0.460
  136    HG   SER  19           HG       SER  19  13.972  -1.637   1.875
  137    H    ASP  20           H        ASP  20  14.328   0.684   1.435
  138    HA   ASP  20           HA       ASP  20  16.148   2.135   1.089
  139   1HB   ASP  20           HB1      ASP  20  16.403  -0.045  -0.467
  140   2HB   ASP  20           HB2      ASP  20  16.306   1.175  -1.737
  141    H    ASP  21           H        ASP  21  13.398   3.096   0.293
  142    HA   ASP  21           HA       ASP  21  12.522   5.043  -0.699
  143   1HB   ASP  21           HB1      ASP  21  15.206   5.909  -1.701
  144   2HB   ASP  21           HB2      ASP  21  13.989   6.844  -0.840
  145    H    THR  22           H        THR  22  11.453   4.675  -2.668
  146    HA   THR  22           HA       THR  22  13.008   4.623  -5.094
  147    HB   THR  22           HB       THR  22  11.729   2.059  -4.159
  148    HG1  THR  22           HG1      THR  22  13.725   1.890  -3.522
  149   1HG2  THR  22           HG2      THR  22  12.560   3.008  -6.880
  150   2HG2  THR  22           HG2      THR  22  12.734   1.304  -6.461
  151   3HG2  THR  22           HG2      THR  22  11.143   2.067  -6.416
  152    H    TYR  23           H        TYR  23   9.837   3.001  -4.463
  153    HA   TYR  23           HA       TYR  23   8.608   5.242  -5.934
  154   1HB   TYR  23           HB1      TYR  23   8.918   2.450  -6.865
  155   2HB   TYR  23           HB2      TYR  23   7.356   3.214  -7.150
  156    HD1  TYR  23           HD1      TYR  23  10.979   3.421  -7.831
  157    HD2  TYR  23           HD2      TYR  23   7.109   5.079  -8.676
  158    HE1  TYR  23           HE1      TYR  23  11.938   4.690  -9.733
  159    HE2  TYR  23           HE2      TYR  23   8.067   6.349 -10.577
  160    HH   TYR  23           HH       TYR  23  10.106   7.126 -11.424
  161    H    ILE  24           H        ILE  24   7.529   5.766  -3.987
  162    HA   ILE  24           HA       ILE  24   6.100   4.296  -2.164
  163    HB   ILE  24           HB       ILE  24   4.362   6.280  -2.384
  164   1HG1  ILE  24           HG1      ILE  24   6.555   7.835  -3.552
  165   2HG1  ILE  24           HG1      ILE  24   5.858   6.681  -4.689
  166   1HG2  ILE  24           HG2      ILE  24   6.892   5.897  -1.117
  167   2HG2  ILE  24           HG2      ILE  24   6.798   7.578  -1.645
  168   3HG2  ILE  24           HG2      ILE  24   5.552   6.915  -0.588
  169   1HD1  ILE  24           HD1      ILE  24   4.121   8.493  -3.010
  170   2HD1  ILE  24           HD1      ILE  24   4.757   9.007  -4.572
  171   3HD1  ILE  24           HD1      ILE  24   3.685   7.610  -4.472
  172    H    LEU  25           H        LEU  25   3.438   4.675  -2.192
  173    HA   LEU  25           HA       LEU  25   2.272   2.530  -3.411
  174   1HB   LEU  25           HB1      LEU  25   1.269   4.623  -2.016
  175   2HB   LEU  25           HB2      LEU  25   0.643   5.008  -3.619
  176    HG   LEU  25           HG       LEU  25  -0.421   2.832  -3.790
  177   1HD1  LEU  25           HD1      LEU  25   1.340   2.262  -1.473
  178   2HD1  LEU  25           HD1      LEU  25  -0.271   1.549  -1.401
  179   3HD1  LEU  25           HD1      LEU  25   0.792   1.191  -2.762
  180   1HD2  LEU  25           HD2      LEU  25  -1.103   4.806  -1.909
  181   2HD2  LEU  25           HD2      LEU  25  -2.169   3.560  -2.561
  182   3HD2  LEU  25           HD2      LEU  25  -1.297   3.276  -1.055
  183    H    ASP  26           H        ASP  26   3.246   5.510  -4.958
  184    HA   ASP  26           HA       ASP  26   1.905   5.518  -7.372
  185   1HB   ASP  26           HB1      ASP  26   3.910   6.971  -6.554
  186   2HB   ASP  26           HB2      ASP  26   4.907   5.753  -7.352
  187    H    ALA  27           H        ALA  27   4.972   3.636  -6.843
  188    HA   ALA  27           HA       ALA  27   4.617   2.189  -9.304
  189   1HB   ALA  27           HB2      ALA  27   6.234   1.759  -6.810
  190   2HB   ALA  27           HB3      ALA  27   6.110   0.461  -7.998
  191   3HB   ALA  27           HB1      ALA  27   6.789   2.020  -8.465
  192    H    ALA  28           H        ALA  28   3.544   1.677  -6.010
  193    HA   ALA  28           HA       ALA  28   2.695  -0.990  -6.233
  194   1HB   ALA  28           HB1      ALA  28   1.637   1.246  -4.508
  195   2HB   ALA  28           HB2      ALA  28   1.261  -0.457  -4.272
  196   3HB   ALA  28           HB3      ALA  28   2.919   0.114  -4.088
  197    H    GLU  29           H        GLU  29   0.062   1.089  -5.446
  198    HA   GLU  29           HA       GLU  29  -1.649  -0.332  -7.298
  199   1HB   GLU  29           HB1      GLU  29  -2.214   0.532  -4.946
  200   2HB   GLU  29           HB2      GLU  29  -2.438   2.105  -5.713
  201   1HG   GLU  29           HG1      GLU  29  -4.435   1.493  -6.567
  202   2HG   GLU  29           HG2      GLU  29  -3.759  -0.002  -7.215
  203    H    GLU  30           H        GLU  30   0.438   2.069  -8.061
  204    HA   GLU  30           HA       GLU  30  -1.506   3.392  -9.837
  205   1HB   GLU  30           HB1      GLU  30   0.495   4.527  -8.318
  206   2HB   GLU  30           HB2      GLU  30   1.240   4.402  -9.914
  207   1HG   GLU  30           HG1      GLU  30  -1.536   5.350  -9.979
  208   2HG   GLU  30           HG2      GLU  30  -0.430   6.424  -9.127
  209    H    ALA  31           H        ALA  31   1.599   1.771  -9.732
  210    HA   ALA  31           HA       ALA  31   1.978   1.669 -12.567
  211   1HB   ALA  31           HB3      ALA  31   3.543   1.170 -10.411
  212   2HB   ALA  31           HB1      ALA  31   3.130  -0.474 -10.889
  213   3HB   ALA  31           HB2      ALA  31   3.927   0.604 -12.036
  214    H    GLY  32           H        GLY  32  -0.039  -0.027 -10.370
  215   1HA   GLY  32           HA1      GLY  32  -0.350  -2.300 -12.276
  216   2HA   GLY  32           HA2      GLY  32  -0.903  -2.298 -10.605
  217    H    LEU  33           H        LEU  33  -2.437  -0.043 -10.402
  218    HA   LEU  33           HA       LEU  33  -4.372  -0.219 -12.616
  219   1HB   LEU  33           HB1      LEU  33  -6.089   0.005 -10.639
  220   2HB   LEU  33           HB2      LEU  33  -5.457  -1.580 -11.078
  221    HG   LEU  33           HG       LEU  33  -3.903   0.067  -9.139
  222   1HD1  LEU  33           HD1      LEU  33  -6.672  -0.813  -8.736
  223   2HD1  LEU  33           HD1      LEU  33  -5.570  -1.486  -7.536
  224   3HD1  LEU  33           HD1      LEU  33  -5.686   0.261  -7.746
  225   1HD2  LEU  33           HD2      LEU  33  -3.394  -2.313 -10.137
  226   2HD2  LEU  33           HD2      LEU  33  -3.115  -2.022  -8.420
  227   3HD2  LEU  33           HD2      LEU  33  -4.572  -2.864  -8.946
  228    H    ASP  34           H        ASP  34  -2.399   1.815 -11.883
  229    HA   ASP  34           HA       ASP  34  -2.230   4.098 -11.287
  230   1HB   ASP  34           HB1      ASP  34  -2.557   4.196 -13.556
  231   2HB   ASP  34           HB2      ASP  34  -4.195   3.574 -13.452
  232    H    LEU  35           H        LEU  35  -2.911   4.452  -9.151
  233    HA   LEU  35           HA       LEU  35  -5.636   5.579  -8.891
  234   1HB   LEU  35           HB1      LEU  35  -4.611   3.179  -7.458
  235   2HB   LEU  35           HB2      LEU  35  -5.564   4.331  -6.519
  236    HG   LEU  35           HG       LEU  35  -6.405   2.982  -9.103
  237   1HD1  LEU  35           HD1      LEU  35  -6.431   1.715  -6.842
  238   2HD1  LEU  35           HD1      LEU  35  -7.741   2.812  -6.403
  239   3HD1  LEU  35           HD1      LEU  35  -7.920   1.734  -7.787
  240   1HD2  LEU  35           HD2      LEU  35  -7.550   5.245  -7.491
  241   2HD2  LEU  35           HD2      LEU  35  -7.463   5.059  -9.243
  242   3HD2  LEU  35           HD2      LEU  35  -8.647   4.138  -8.315
  243    HA   PRO  36           HA       PRO  36  -3.111   7.131  -5.073
  244   1HB   PRO  36           HB1      PRO  36  -0.391   6.213  -5.408
  245   2HB   PRO  36           HB2      PRO  36  -1.487   5.918  -4.050
  246   1HG   PRO  36           HG1      PRO  36  -0.676   4.055  -6.106
  247   2HG   PRO  36           HG2      PRO  36  -1.741   3.758  -4.725
  248   1HD   PRO  36           HD2      PRO  36  -2.500   3.919  -7.471
  249   2HD   PRO  36           HD1      PRO  36  -3.571   3.777  -6.063
  250    H    TYR  37           H        TYR  37  -3.465   8.900  -6.610
  251    HA   TYR  37           HA       TYR  37  -0.977  10.147  -7.484
  252   1HB   TYR  37           HB1      TYR  37  -2.109   8.438  -9.317
  253   2HB   TYR  37           HB2      TYR  37  -2.853   9.976  -9.751
  254    HD1  TYR  37           HD2      TYR  37   0.532   9.173  -8.359
  255    HD2  TYR  37           HD1      TYR  37  -1.727  10.809 -11.626
  256    HE1  TYR  37           HE2      TYR  37   2.637   9.887  -9.457
  257    HE2  TYR  37           HE1      TYR  37   0.379  11.524 -12.724
  258    HH   TYR  37           HH       TYR  37   2.605  11.419 -12.670
  259    H    SER  38           H        SER  38  -3.474  10.597  -5.818
  260    HA   SER  38           HA       SER  38  -4.844  12.800  -7.187
  261   1HB   SER  38           HB1      SER  38  -6.189  11.511  -5.675
  262   2HB   SER  38           HB2      SER  38  -5.002  11.669  -4.383
  263    HG   SER  38           HG       SER  38  -7.041  13.213  -4.814
  264    H    CYS  39           H        CYS  39  -3.038  12.638  -4.085
  265    HA   CYS  39           HA       CYS  39  -2.267  15.478  -4.555
  266   1HB   CYS  39           HB1      CYS  39  -1.974  15.702  -2.209
  267   2HB   CYS  39           HB2      CYS  39  -3.446  14.751  -2.391
  268    H    ARG  40           H        ARG  40  -0.981  12.245  -4.134
  269    HA   ARG  40           HA       ARG  40   1.213  11.431  -4.345
  270   1HB   ARG  40           HB1      ARG  40   0.848  13.393  -6.330
  271   2HB   ARG  40           HB2      ARG  40   2.408  13.764  -5.594
  272   1HG   ARG  40           HG1      ARG  40   2.946  11.271  -5.832
  273   2HG   ARG  40           HG2      ARG  40   1.528  11.170  -6.876
  274   1HD   ARG  40           HD1      ARG  40   2.462  12.643  -8.480
  275   2HD   ARG  40           HD2      ARG  40   3.693  13.217  -7.356
  276    HE   ARG  40           HE       ARG  40   4.225  10.506  -7.599
  277   1HH1  ARG  40           HH2      ARG  40   3.807  13.179  -9.747
  278   2HH1  ARG  40           HH2      ARG  40   4.881  12.546 -10.949
  279   1HH2  ARG  40           HH1      ARG  40   5.623   9.670  -9.162
  280   2HH2  ARG  40           HH1      ARG  40   5.905  10.562 -10.619
  281    H    ALA  41           H        ALA  41   1.524  11.658  -2.017
  282    HA   ALA  41           HA       ALA  41   2.898  12.315  -0.220
  283   1HB   ALA  41           HB3      ALA  41   4.571  12.683  -2.177
  284   2HB   ALA  41           HB1      ALA  41   4.158  14.391  -2.009
  285   3HB   ALA  41           HB2      ALA  41   4.879  13.519  -0.655
  286    H    GLY  42           H        GLY  42   0.475  13.261   0.008
  287   1HA   GLY  42           HA1      GLY  42   0.859  16.108   0.792
  288   2HA   GLY  42           HA2      GLY  42  -0.543  15.677  -0.188
  289    H    ALA  43           H        ALA  43  -2.329  15.569   1.074
  290    HA   ALA  43           HA       ALA  43  -2.230  13.934   3.534
  291   1HB   ALA  43           HB3      ALA  43  -1.801  16.518   3.945
  292   2HB   ALA  43           HB1      ALA  43  -3.551  16.614   3.756
  293   3HB   ALA  43           HB2      ALA  43  -2.856  15.602   5.021
  294    H    CYS  44           H        CYS  44  -3.482  12.977   1.410
  295    HA   CYS  44           HA       CYS  44  -6.348  13.769   1.708
  296   1HB   CYS  44           HB1      CYS  44  -6.736  13.078  -0.521
  297   2HB   CYS  44           HB2      CYS  44  -5.181  13.902  -0.596
  298    H    SER  45           H        SER  45  -7.362  11.347   0.509
  299    HA   SER  45           HA       SER  45  -6.388   9.157   2.235
  300   1HB   SER  45           HB1      SER  45  -9.156   9.084   2.652
  301   2HB   SER  45           HB2      SER  45  -7.932   9.523   3.838
  302    HG   SER  45           HG       SER  45  -9.513  11.167   3.543
  303    H    THR  46           H        THR  46  -6.533   9.598  -0.644
  304    HA   THR  46           HA       THR  46  -8.746   7.852  -1.535
  305    HB   THR  46           HB       THR  46  -6.659   8.717  -3.460
  306    HG1  THR  46           HG1      THR  46  -7.856  10.824  -3.430
  307   1HG2  THR  46           HG2      THR  46  -9.363   7.857  -3.456
  308   2HG2  THR  46           HG2      THR  46  -9.348   9.516  -4.056
  309   3HG2  THR  46           HG2      THR  46  -8.367   8.282  -4.848
  310    H    CYS  47           H        CYS  47  -5.167   7.866  -1.565
  311    HA   CYS  47           HA       CYS  47  -5.145   5.089  -2.536
  312   1HB   CYS  47           HB1      CYS  47  -2.791   5.331  -2.737
  313   2HB   CYS  47           HB2      CYS  47  -3.445   6.904  -3.184
  314    H    ALA  48           H        ALA  48  -6.488   5.279  -0.091
  315    HA   ALA  48           HA       ALA  48  -5.154   4.980   2.305
  316   1HB   ALA  48           HB3      ALA  48  -7.661   4.069   1.219
  317   2HB   ALA  48           HB1      ALA  48  -6.962   2.796   2.221
  318   3HB   ALA  48           HB2      ALA  48  -7.246   4.399   2.901
  319    H    GLY  49           H        GLY  49  -4.409   2.981   3.460
  320   1HA   GLY  49           HA1      GLY  49  -3.627   0.688   1.813
  321   2HA   GLY  49           HA2      GLY  49  -2.275   1.691   2.331
  322    H    LYS  50           H        LYS  50  -3.745  -1.094   3.136
  323    HA   LYS  50           HA       LYS  50  -4.165  -0.755   5.967
  324   1HB   LYS  50           HB1      LYS  50  -5.118  -2.675   4.865
  325   2HB   LYS  50           HB2      LYS  50  -3.522  -3.231   4.360
  326   1HG   LYS  50           HG1      LYS  50  -3.539  -4.460   6.262
  327   2HG   LYS  50           HG2      LYS  50  -3.230  -2.935   7.093
  328   1HD   LYS  50           HD1      LYS  50  -5.756  -2.594   7.136
  329   2HD   LYS  50           HD2      LYS  50  -5.901  -4.274   6.616
  330   1HE   LYS  50           HE1      LYS  50  -4.060  -4.297   8.750
  331   2HE   LYS  50           HE2      LYS  50  -5.370  -3.232   9.262
  332   1HZ   LYS  50           HZ1      LYS  50  -6.573  -5.380   8.016
  333   2HZ   LYS  50           HZ2      LYS  50  -5.362  -6.053   9.001
  334   3HZ   LYS  50           HZ3      LYS  50  -6.549  -5.044   9.677
  335    H    ILE  51           H        ILE  51  -2.512   0.258   6.872
  336    HA   ILE  51           HA       ILE  51  -0.146   0.745   7.155
  337    HB   ILE  51           HB       ILE  51   0.157  -0.153   9.341
  338   1HG1  ILE  51           HG1      ILE  51  -1.781  -2.015   9.844
  339   2HG1  ILE  51           HG1      ILE  51  -1.334  -2.416   8.186
  340   1HG2  ILE  51           HG2      ILE  51  -2.202   1.068   8.505
  341   2HG2  ILE  51           HG2      ILE  51  -2.740  -0.264   9.525
  342   3HG2  ILE  51           HG2      ILE  51  -1.629   0.945  10.167
  343   1HD1  ILE  51           HD1      ILE  51   1.092  -1.924   9.555
  344   2HD1  ILE  51           HD1      ILE  51   0.122  -2.938  10.622
  345   3HD1  ILE  51           HD1      ILE  51   0.483  -3.477   8.982
  346    H    THR  52           H        THR  52   1.592   0.272   6.086
  347    HA   THR  52           HA       THR  52   3.577  -1.352   6.401
  348    HB   THR  52           HB       THR  52   3.160  -3.456   4.967
  349    HG1  THR  52           HG1      THR  52   0.787  -2.349   4.817
  350   1HG2  THR  52           HG2      THR  52   2.667  -2.863   7.746
  351   2HG2  THR  52           HG2      THR  52   1.684  -4.222   7.200
  352   3HG2  THR  52           HG2      THR  52   3.438  -4.276   7.024
  353    H    ALA  53           H        ALA  53   1.955   0.576   4.381
  354    HA   ALA  53           HA       ALA  53   2.752  -0.007   1.762
  355   1HB   ALA  53           HB1      ALA  53   1.577   2.141   3.116
  356   2HB   ALA  53           HB2      ALA  53   2.973   2.821   2.279
  357   3HB   ALA  53           HB3      ALA  53   1.741   1.945   1.372
  358    H    GLY  54           H        GLY  54   4.922   0.600   4.313
  359   1HA   GLY  54           HA1      GLY  54   7.178   1.344   4.371
  360   2HA   GLY  54           HA2      GLY  54   7.302   0.284   2.975
  361    H    SER  55           H        SER  55   9.048   1.949   2.431
  362    HA   SER  55           HA       SER  55   9.087   3.344   0.270
  363   1HB   SER  55           HB1      SER  55   7.932   5.514   0.395
  364   2HB   SER  55           HB2      SER  55   6.812   4.170   0.503
  365    HG   SER  55           HG       SER  55   6.221   5.307   2.218
  366    H    VAL  56           H        VAL  56   9.465   6.202   0.998
  367    HA   VAL  56           HA       VAL  56  11.624   6.066   3.002
  368    HB   VAL  56           HB       VAL  56  12.733   5.639   0.893
  369   1HG1  VAL  56           HG1      VAL  56  10.737   7.233  -0.158
  370   2HG1  VAL  56           HG1      VAL  56  12.132   8.307  -0.227
  371   3HG1  VAL  56           HG1      VAL  56  12.180   6.750  -1.047
  372   1HG2  VAL  56           HG2      VAL  56  13.118   8.394   2.083
  373   2HG2  VAL  56           HG2      VAL  56  14.058   6.937   2.398
  374   3HG2  VAL  56           HG2      VAL  56  14.191   7.751   0.842
  375    H    ASP  57           H        ASP  57  10.774   7.604   4.412
  376    HA   ASP  57           HA       ASP  57  10.642  10.401   3.419
  377   1HB   ASP  57           HB1      ASP  57   8.283   9.935   3.515
  378   2HB   ASP  57           HB2      ASP  57   8.458   9.010   4.997
  379    H    GLN  58           H        GLN  58   9.623   9.157   6.560
  380    HA   GLN  58           HA       GLN  58  10.731   9.127   8.609
  381   1HB   GLN  58           HB1      GLN  58  12.833   8.800   6.990
  382   2HB   GLN  58           HB2      GLN  58  13.184  10.442   7.532
  383   1HG   GLN  58           HG1      GLN  58  13.579   9.792   9.697
  384   2HG   GLN  58           HG2      GLN  58  12.388   8.493   9.636
  385   1HE2  GLN  58           HE2      GLN  58  14.852   6.406   7.731
  386   2HE2  GLN  58           HE2      GLN  58  13.313   7.035   7.387
  387    H    SER  59           H        SER  59   9.035  10.909   8.773
  388    HA   SER  59           HA       SER  59  10.388  13.548   9.177
  389   1HB   SER  59           HB1      SER  59   8.300  13.009   7.433
  390   2HB   SER  59           HB2      SER  59   7.479  13.653   8.851
  391    HG   SER  59           HG       SER  59   9.803  14.923   7.951
  392    H    ASP  60           H        ASP  60   8.329  11.074  10.498
  393    HA   ASP  60           HA       ASP  60   7.542  10.764  12.687
  394   1HB   ASP  60           HB1      ASP  60   9.962  12.157  12.939
  395   2HB   ASP  60           HB2      ASP  60   8.821  13.056  13.938
  396    H    GLN  61           H        GLN  61   5.901  12.212  10.965
  397    HA   GLN  61           HA       GLN  61   4.885  14.435  12.684
  398   1HB   GLN  61           HB1      GLN  61   5.164  14.101   9.806
  399   2HB   GLN  61           HB2      GLN  61   3.504  14.501  10.250
  400   1HG   GLN  61           HG1      GLN  61   4.253  16.647  10.290
  401   2HG   GLN  61           HG2      GLN  61   4.924  16.208  11.861
  402   1HE2  GLN  61           HE2      GLN  61   8.140  15.389   9.991
  403   2HE2  GLN  61           HE2      GLN  61   6.979  14.394  10.730
  404    H    SER  62           H        SER  62   3.038  12.691  10.228
  405    HA   SER  62           HA       SER  62   1.701  10.804  11.823
  406   1HB   SER  62           HB1      SER  62   1.093  13.344  12.755
  407   2HB   SER  62           HB2      SER  62  -0.270  12.967  11.707
  408    HG   SER  62           HG       SER  62   0.197  12.083  14.147
  409    H    PHE  63           H        PHE  63   0.776  13.448   9.593
  410    HA   PHE  63           HA       PHE  63  -0.863  11.557   8.029
  411   1HB   PHE  63           HB1      PHE  63  -1.043  13.724   6.526
  412   2HB   PHE  63           HB2      PHE  63  -1.929  13.625   8.048
  413    HD1  PHE  63           HD1      PHE  63   1.370  14.733   6.649
  414    HD2  PHE  63           HD2      PHE  63  -1.636  15.282   9.668
  415    HE1  PHE  63           HE1      PHE  63   2.576  16.731   7.488
  416    HE2  PHE  63           HE2      PHE  63  -0.430  17.280  10.508
  417    HZ   PHE  63           HZ       PHE  63   1.677  18.004   9.417
  418    H    LEU  64           H        LEU  64   1.649  10.612   7.960
  419    HA   LEU  64           HA       LEU  64   2.565  11.320   5.204
  420   1HB   LEU  64           HB1      LEU  64   4.142  10.968   7.732
  421   2HB   LEU  64           HB2      LEU  64   4.871  10.472   6.205
  422    HG   LEU  64           HG       LEU  64   3.887  12.889   5.480
  423   1HD1  LEU  64           HD1      LEU  64   3.670  12.843   8.318
  424   2HD1  LEU  64           HD1      LEU  64   4.996  13.931   7.911
  425   3HD1  LEU  64           HD1      LEU  64   3.391  14.206   7.235
  426   1HD2  LEU  64           HD2      LEU  64   6.234  12.001   5.276
  427   2HD2  LEU  64           HD2      LEU  64   6.161  13.711   5.700
  428   3HD2  LEU  64           HD2      LEU  64   6.518  12.511   6.941
  429    H    ASP  65           H        ASP  65   3.803   8.816   7.384
  430    HA   ASP  65           HA       ASP  65   2.219   6.659   6.365
  431   1HB   ASP  65           HB1      ASP  65   3.525   7.351   4.285
  432   2HB   ASP  65           HB2      ASP  65   4.978   6.805   5.124
  433    H    ASP  66           H        ASP  66   2.771   4.713   7.449
  434    HA   ASP  66           HA       ASP  66   3.640   3.493   9.228
  435   1HB   ASP  66           HB1      ASP  66   6.342   4.640   8.701
  436   2HB   ASP  66           HB2      ASP  66   5.868   2.963   8.936
  437    H    ASP  67           H        ASP  67   2.759   4.520  11.010
  438    HA   ASP  67           HA       ASP  67   3.044   6.978  12.122
  439   1HB   ASP  67           HB1      ASP  67   2.947   4.261  13.369
  440   2HB   ASP  67           HB2      ASP  67   3.305   5.633  14.419
  441    H    GLN  68           H        GLN  68   5.538   4.523  12.005
  442    HA   GLN  68           HA       GLN  68   7.654   6.447  12.257
  443   1HB   GLN  68           HB1      GLN  68   8.521   5.290  14.455
  444   2HB   GLN  68           HB2      GLN  68   7.326   6.583  14.580
  445   1HG   GLN  68           HG1      GLN  68   6.735   4.590  15.967
  446   2HG   GLN  68           HG2      GLN  68   5.519   4.953  14.741
  447   1HE2  GLN  68           HE2      GLN  68   5.889   1.843  13.133
  448   2HE2  GLN  68           HE2      GLN  68   5.000   3.280  13.295
  449    H    ILE  69           H        ILE  69   7.111   4.524  10.374
  450    HA   ILE  69           HA       ILE  69   8.551   3.059   9.155
  451    HB   ILE  69           HB       ILE  69   9.846   2.241  11.765
  452   1HG1  ILE  69           HG1      ILE  69  11.323   4.124  10.071
  453   2HG1  ILE  69           HG1      ILE  69   9.872   4.834  10.768
  454   1HG2  ILE  69           HG2      ILE  69  10.025   1.190   9.243
  455   2HG2  ILE  69           HG2      ILE  69  11.350   2.355   9.231
  456   3HG2  ILE  69           HG2      ILE  69  11.302   1.089  10.457
  457   1HD1  ILE  69           HD1      ILE  69  10.952   3.423  12.888
  458   2HD1  ILE  69           HD1      ILE  69  12.379   4.051  12.064
  459   3HD1  ILE  69           HD1      ILE  69  11.125   5.158  12.623
  460    H    GLU  70           H        GLU  70   5.988   2.564  10.695
  461    HA   GLU  70           HA       GLU  70   5.674  -0.159   9.995
  462   1HB   GLU  70           HB1      GLU  70   7.131  -0.036  12.276
  463   2HB   GLU  70           HB2      GLU  70   5.499  -0.047  12.950
  464   1HG   GLU  70           HG1      GLU  70   4.966  -2.114  11.915
  465   2HG   GLU  70           HG2      GLU  70   6.348  -2.015  10.823
  466    H    ALA  71           H        ALA  71   3.887   1.273   9.153
  467    HA   ALA  71           HA       ALA  71   1.428   0.718  10.230
  468   1HB   ALA  71           HB1      ALA  71   2.782   2.791  11.787
  469   2HB   ALA  71           HB2      ALA  71   1.190   3.291  11.213
  470   3HB   ALA  71           HB3      ALA  71   1.360   1.834  12.194
  471    H    GLY  72           H        GLY  72   1.943   0.934   7.670
  472   1HA   GLY  72           HA1      GLY  72   1.950   3.377   6.339
  473   2HA   GLY  72           HA2      GLY  72   1.098   1.969   5.720
  474    H    TYR  73           H        TYR  73  -0.598   1.992   8.225
  475    HA   TYR  73           HA       TYR  73  -3.026   2.671   7.799
  476   1HB   TYR  73           HB1      TYR  73  -1.643   2.858  10.107
  477   2HB   TYR  73           HB2      TYR  73  -2.099   4.550   9.896
  478    HD1  TYR  73           HD1      TYR  73  -4.659   4.755   8.905
  479    HD2  TYR  73           HD2      TYR  73  -3.124   1.603  11.388
  480    HE1  TYR  73           HE1      TYR  73  -6.960   4.232   9.665
  481    HE2  TYR  73           HE2      TYR  73  -5.425   1.079  12.147
  482    HH   TYR  73           HH       TYR  73  -7.611   2.259  12.335
  483    H    VAL  74           H        VAL  74  -1.125   5.624   8.543
  484    HA   VAL  74           HA       VAL  74  -3.041   7.393   7.405
  485    HB   VAL  74           HB       VAL  74  -1.257   9.080   7.477
  486   1HG1  VAL  74           HG1      VAL  74  -1.973   7.310   9.666
  487   2HG1  VAL  74           HG1      VAL  74  -0.373   8.012   9.913
  488   3HG1  VAL  74           HG1      VAL  74  -1.770   9.061   9.670
  489   1HG2  VAL  74           HG2      VAL  74   0.466   6.616   7.669
  490   2HG2  VAL  74           HG2      VAL  74   0.660   8.020   6.619
  491   3HG2  VAL  74           HG2      VAL  74   1.025   8.148   8.340
  492    H    LEU  75           H        LEU  75  -0.982   8.851   5.674
  493    HA   LEU  75           HA       LEU  75  -1.861   7.800   3.156
  494   1HB   LEU  75           HB1      LEU  75   0.496   9.623   3.729
  495   2HB   LEU  75           HB2      LEU  75  -0.282   9.400   2.162
  496    HG   LEU  75           HG       LEU  75  -1.571  10.530   4.664
  497   1HD1  LEU  75           HD1      LEU  75  -0.200  11.686   2.353
  498   2HD1  LEU  75           HD1      LEU  75  -1.833  12.320   2.554
  499   3HD1  LEU  75           HD1      LEU  75  -0.668  12.448   3.873
  500   1HD2  LEU  75           HD2      LEU  75  -2.695   9.249   2.325
  501   2HD2  LEU  75           HD2      LEU  75  -3.527   9.883   3.745
  502   3HD2  LEU  75           HD2      LEU  75  -3.180  10.944   2.380
  503    H    THR  76           H        THR  76  -0.958   6.269   1.857
  504    HA   THR  76           HA       THR  76   1.373   4.806   2.951
  505    HB   THR  76           HB       THR  76   0.166   3.022   2.314
  506    HG1  THR  76           HG1      THR  76   0.354   2.438   0.223
  507   1HG2  THR  76           HG2      THR  76  -1.543   4.927   0.696
  508   2HG2  THR  76           HG2      THR  76  -1.924   3.229   0.986
  509   3HG2  THR  76           HG2      THR  76  -1.870   4.364   2.335
  510    H    CYS  77           H        CYS  77   0.930   7.264   0.720
  511    HA   CYS  77           HA       CYS  77   3.321   6.320  -0.811
  512   1HB   CYS  77           HB1      CYS  77   2.539   7.472  -2.742
  513   2HB   CYS  77           HB2      CYS  77   1.144   6.601  -2.106
  514    H    VAL  78           H        VAL  78   2.863   8.122   1.724
  515    HA   VAL  78           HA       VAL  78   4.102  10.629   0.775
  516    HB   VAL  78           HB       VAL  78   3.390   9.717   3.576
  517   1HG1  VAL  78           HG1      VAL  78   4.723  12.128   2.452
  518   2HG1  VAL  78           HG1      VAL  78   3.507  12.409   3.698
  519   3HG1  VAL  78           HG1      VAL  78   4.901  11.382   4.040
  520   1HG2  VAL  78           HG2      VAL  78   1.465  10.041   2.003
  521   2HG2  VAL  78           HG2      VAL  78   1.470  11.199   3.332
  522   3HG2  VAL  78           HG2      VAL  78   2.014  11.692   1.730
  523    H    ALA  79           H        ALA  79   5.290   7.664   1.179
  524    HA   ALA  79           HA       ALA  79   7.508   6.933   1.371
  525   1HB   ALA  79           HB3      ALA  79   7.721   9.765   1.028
  526   2HB   ALA  79           HB1      ALA  79   8.923   9.224   2.190
  527   3HB   ALA  79           HB2      ALA  79   8.872   8.509   0.586
  528    H    TYR  80           H        TYR  80   9.200   6.626   3.135
  529    HA   TYR  80           HA       TYR  80   9.236   7.583   5.703
  530   1HB   TYR  80           HB1      TYR  80   6.763   6.255   5.320
  531   2HB   TYR  80           HB2      TYR  80   7.755   5.184   6.312
  532    HD1  TYR  80           HD2      TYR  80   6.807   8.821   6.032
  533    HD2  TYR  80           HD1      TYR  80   7.908   5.574   8.615
  534    HE1  TYR  80           HE2      TYR  80   6.433  10.267   7.999
  535    HE2  TYR  80           HE1      TYR  80   7.532   7.027  10.580
  536    HH   TYR  80           HH       TYR  80   7.510   9.454  11.102
  537    HA   PRO  81           HA       PRO  81  12.846   5.235   5.917
  538   1HB   PRO  81           HB1      PRO  81  11.915   3.919   8.383
  539   2HB   PRO  81           HB2      PRO  81  13.333   4.942   8.117
  540   1HG   PRO  81           HG1      PRO  81  10.846   5.742   9.303
  541   2HG   PRO  81           HG2      PRO  81  12.218   6.782   8.904
  542   1HD   PRO  81           HD2      PRO  81   9.680   6.818   7.647
  543   2HD   PRO  81           HD1      PRO  81  11.149   7.624   7.074
  544    H    THR  82           H        THR  82  12.582   3.898   4.191
  545    HA   THR  82           HA       THR  82  11.414   2.022   3.073
  546    HB   THR  82           HB       THR  82  13.239   0.533   2.864
  547    HG1  THR  82           HG1      THR  82  14.757   0.287   4.470
  548   1HG2  THR  82           HG2      THR  82  14.300   3.243   3.717
  549   2HG2  THR  82           HG2      THR  82  15.199   2.056   2.773
  550   3HG2  THR  82           HG2      THR  82  13.752   2.805   2.101
  551    H    SER  83           H        SER  83   9.595   1.863   4.756
  552    HA   SER  83           HA       SER  83   9.881  -0.269   6.701
  553   1HB   SER  83           HB1      SER  83   7.926   1.756   6.073
  554   2HB   SER  83           HB2      SER  83   7.140   0.184   6.189
  555    HG   SER  83           HG       SER  83   8.630   0.066   8.178
  556    H    ASP  84           H        ASP  84  10.001  -0.423   3.487
  557    HA   ASP  84           HA       ASP  84   9.700  -2.257   2.022
  558   1HB   ASP  84           HB1      ASP  84   9.798  -3.556   4.329
  559   2HB   ASP  84           HB2      ASP  84   8.055  -3.684   4.099
  560    H    CYS  85           H        CYS  85   8.143  -1.928   0.425
  561    HA   CYS  85           HA       CYS  85   5.691  -0.646   1.162
  562   1HB   CYS  85           HB1      CYS  85   6.703  -0.346  -1.114
  563   2HB   CYS  85           HB2      CYS  85   6.231  -2.002  -1.493
  564    HG   CYS  85           HG       CYS  85   3.932  -0.199  -0.534
  565    H    THR  86           H        THR  86   3.582  -1.545   1.181
  566    HA   THR  86           HA       THR  86   2.954  -4.284   0.761
  567    HB   THR  86           HB       THR  86   3.857  -3.487   3.537
  568    HG1  THR  86           HG1      THR  86   5.447  -4.659   2.863
  569   1HG2  THR  86           HG2      THR  86   1.533  -4.534   3.532
  570   2HG2  THR  86           HG2      THR  86   2.288  -5.988   2.882
  571   3HG2  THR  86           HG2      THR  86   2.753  -5.388   4.473
  572    H    ILE  87           H        ILE  87   0.839  -3.652   0.169
  573    HA   ILE  87           HA       ILE  87  -0.582  -2.109   2.289
  574    HB   ILE  87           HB       ILE  87  -0.001  -1.170  -0.250
  575   1HG1  ILE  87           HG1      ILE  87  -1.655   0.601   0.383
  576   2HG1  ILE  87           HG1      ILE  87  -2.191  -0.448   1.697
  577   1HG2  ILE  87           HG2      ILE  87  -1.707  -2.701  -1.235
  578   2HG2  ILE  87           HG2      ILE  87  -2.926  -1.990  -0.178
  579   3HG2  ILE  87           HG2      ILE  87  -2.154  -1.003  -1.420
  580   1HD1  ILE  87           HD1      ILE  87   0.688   0.416   1.344
  581   2HD1  ILE  87           HD1      ILE  87  -0.460   1.273   2.374
  582   3HD1  ILE  87           HD1      ILE  87  -0.025  -0.395   2.740
  583    H    GLU  88           H        GLU  88  -2.057  -3.367   3.227
  584    HA   GLU  88           HA       GLU  88  -3.219  -5.624   1.702
  585   1HB   GLU  88           HB1      GLU  88  -2.443  -5.468   4.283
  586   2HB   GLU  88           HB2      GLU  88  -4.134  -4.998   4.465
  587   1HG   GLU  88           HG1      GLU  88  -3.822  -7.455   4.669
  588   2HG   GLU  88           HG2      GLU  88  -4.855  -7.024   3.306
  589    H    THR  89           H        THR  89  -5.094  -5.295   0.595
  590    HA   THR  89           HA       THR  89  -7.274  -4.510   0.137
  591    HB   THR  89           HB       THR  89  -7.389  -2.792   2.567
  592    HG1  THR  89           HG1      THR  89  -7.054  -5.590   2.569
  593   1HG2  THR  89           HG2      THR  89  -9.198  -3.697   0.745
  594   2HG2  THR  89           HG2      THR  89  -9.367  -4.914   2.009
  595   3HG2  THR  89           HG2      THR  89  -9.618  -3.210   2.387
  596    H    HIS  90           H        HIS  90  -6.064  -1.705   2.001
  597    HA   HIS  90           HA       HIS  90  -5.365   0.395   1.242
  598   1HB   HIS  90           HB1      HIS  90  -4.039   0.258  -0.583
  599   2HB   HIS  90           HB2      HIS  90  -4.637  -1.376  -0.851
  600    HD1  HIS  90           HD1      HIS  90  -5.148   2.189  -1.954
  601    HD2  HIS  90           HD2      HIS  90  -6.570  -1.606  -2.927
  602    HE1  HIS  90           HE1      HIS  90  -6.476   2.448  -4.095
  603    H    LYS  91           H        LYS  91  -8.252  -0.999   0.918
  604    HA   LYS  91           HA       LYS  91 -10.400  -0.158   0.510
  605   1HB   LYS  91           HB1      LYS  91  -8.801   2.077   1.275
  606   2HB   LYS  91           HB2      LYS  91  -9.827   2.593  -0.065
  607   1HG   LYS  91           HG1      LYS  91 -11.493   2.810   1.443
  608   2HG   LYS  91           HG2      LYS  91 -11.519   1.048   1.533
  609   1HD   LYS  91           HD1      LYS  91 -10.476   1.010   3.556
  610   2HD   LYS  91           HD2      LYS  91  -9.397   2.340   3.132
  611   1HE   LYS  91           HE1      LYS  91 -12.338   2.765   3.689
  612   2HE   LYS  91           HE2      LYS  91 -11.119   2.830   4.962
  613   1HZ   LYS  91           HZ2      LYS  91 -11.078   4.472   2.488
  614   2HZ   LYS  91           HZ3      LYS  91 -11.607   5.020   4.005
  615   3HZ   LYS  91           HZ1      LYS  91  -9.986   4.574   3.785
  616    H    GLU  92           H        GLU  92 -10.524  -1.271  -1.519
  617    HA   GLU  92           HA       GLU  92  -9.599   0.094  -3.951
  618   1HB   GLU  92           HB1      GLU  92 -11.056  -2.498  -3.412
  619   2HB   GLU  92           HB2      GLU  92 -10.815  -1.890  -5.051
  620   1HG   GLU  92           HG1      GLU  92  -8.298  -1.623  -4.048
  621   2HG   GLU  92           HG2      GLU  92  -8.851  -3.043  -3.159
  622    H    GLU  93           H        GLU  93 -11.978   0.929  -2.022
  623    HA   GLU  93           HA       GLU  93 -14.001   2.076  -2.333
  624   1HB   GLU  93           HB1      GLU  93 -12.528   3.142  -4.165
  625   2HB   GLU  93           HB2      GLU  93 -13.372   2.077  -5.289
  626   1HG   GLU  93           HG1      GLU  93 -14.941   3.707  -5.400
  627   2HG   GLU  93           HG2      GLU  93 -15.441   3.156  -3.801
  628    H    ASP  94           H        ASP  94 -13.612  -0.956  -2.920
  629    HA   ASP  94           HA       ASP  94 -16.362  -1.372  -3.820
  630   1HB   ASP  94           HB1      ASP  94 -14.031  -1.901  -5.446
  631   2HB   ASP  94           HB2      ASP  94 -14.914  -3.392  -5.118
  632    H    LEU  95           H        LEU  95 -13.369  -2.742  -2.533
  633    HA   LEU  95           HA       LEU  95 -14.730  -5.129  -1.527
  634   1HB   LEU  95           HB1      LEU  95 -12.446  -5.455  -2.119
  635   2HB   LEU  95           HB2      LEU  95 -11.936  -4.025  -1.223
  636    HG   LEU  95           HG       LEU  95 -12.599  -5.124   0.894
  637   1HD1  LEU  95           HD1      LEU  95 -14.335  -6.590  -0.311
  638   2HD1  LEU  95           HD1      LEU  95 -12.985  -7.644  -0.731
  639   3HD1  LEU  95           HD1      LEU  95 -13.394  -7.364   0.963
  640   1HD2  LEU  95           HD2      LEU  95 -10.316  -5.483  -0.446
  641   2HD2  LEU  95           HD2      LEU  95 -10.635  -6.338   1.064
  642   3HD2  LEU  95           HD2      LEU  95 -10.883  -7.153  -0.480
  643    H    TYR  96           H        TYR  96 -13.217  -2.257  -0.053
  644    HA   TYR  96           HA       TYR  96 -13.645  -2.721   2.620
  645   1HB   TYR  96           HB1      TYR  96 -13.530  -0.405   2.957
  646   2HB   TYR  96           HB2      TYR  96 -12.757  -0.595   1.387
  647    HD1  TYR  96           HD1      TYR  96 -14.299  -0.399  -0.701
  648    HD2  TYR  96           HD2      TYR  96 -15.333   1.046   3.205
  649    HE1  TYR  96           HE1      TYR  96 -15.980   1.115  -1.708
  650    HE2  TYR  96           HE2      TYR  96 -17.014   2.560   2.205
  651    HH   TYR  96           HH       TYR  96 -17.960   3.278   0.331
   
  No H/Q in entry =         651
  Start of MODEL           3
 Raw file had  659 H/Q atoms
  Start of MODEL    3
    1   1H    ALA   1           H1       ALA   1  10.324 -12.335  -6.428
    2   2H    ALA   1           H2       ALA   1  11.926 -12.853  -6.650
    3   3H    ALA   1           H3       ALA   1  11.228 -12.880  -5.102
    4    HA   ALA   1           HA       ALA   1  12.415 -10.968  -4.907
    5   1HB   ALA   1           HB3      ALA   1  13.308 -11.168  -7.231
    6   2HB   ALA   1           HB1      ALA   1  11.832 -10.416  -7.832
    7   3HB   ALA   1           HB2      ALA   1  12.926  -9.502  -6.794
    8    H    SER   2           H        SER   2  11.688  -8.428  -5.577
    9    HA   SER   2           HA       SER   2   9.163  -8.118  -4.271
   10   1HB   SER   2           HB1      SER   2  10.240  -5.953  -6.025
   11   2HB   SER   2           HB2      SER   2   9.558  -5.844  -4.407
   12    HG   SER   2           HG       SER   2  12.074  -5.878  -5.030
   13    H    TYR   3           H        TYR   3   8.104  -5.987  -6.092
   14    HA   TYR   3           HA       TYR   3   6.431  -5.919  -7.692
   15   1HB   TYR   3           HB1      TYR   3   7.375  -7.729  -9.654
   16   2HB   TYR   3           HB2      TYR   3   7.501  -5.973  -9.639
   17    HD1  TYR   3           HD2      TYR   3   9.401  -5.009  -8.061
   18    HD2  TYR   3           HD1      TYR   3   9.340  -8.975  -9.700
   19    HE1  TYR   3           HE2      TYR   3  11.848  -5.178  -7.727
   20    HE2  TYR   3           HE1      TYR   3  11.787  -9.152  -9.367
   21    HH   TYR   3           HH       TYR   3  13.772  -7.098  -9.181
   22    H    THR   4           H        THR   4   6.121  -8.139  -5.600
   23    HA   THR   4           HA       THR   4   4.097  -9.528  -7.184
   24    HB   THR   4           HB       THR   4   6.590 -10.815  -6.217
   25    HG1  THR   4           HG1      THR   4   6.085 -12.019  -8.182
   26   1HG2  THR   4           HG2      THR   4   3.858 -12.110  -6.205
   27   2HG2  THR   4           HG2      THR   4   5.330 -13.055  -6.427
   28   3HG2  THR   4           HG2      THR   4   5.086 -12.141  -4.939
   29    H    VAL   5           H        VAL   5   5.039  -8.341  -4.139
   30    HA   VAL   5           HA       VAL   5   3.625 -10.180  -2.484
   31    HB   VAL   5           HB       VAL   5   4.151  -7.267  -1.931
   32   1HG1  VAL   5           HG1      VAL   5   2.359  -8.986  -0.659
   33   2HG1  VAL   5           HG1      VAL   5   3.802  -9.026   0.351
   34   3HG1  VAL   5           HG1      VAL   5   3.018  -7.491  -0.005
   35   1HG2  VAL   5           HG2      VAL   5   5.899  -9.459  -2.064
   36   2HG2  VAL   5           HG2      VAL   5   6.219  -7.925  -1.257
   37   3HG2  VAL   5           HG2      VAL   5   5.550  -9.275  -0.348
   38    H    LYS   6           H        LYS   6   2.381  -6.863  -2.462
   39    HA   LYS   6           HA       LYS   6   0.110  -6.191  -2.495
   40   1HB   LYS   6           HB1      LYS   6   0.695  -6.835  -4.984
   41   2HB   LYS   6           HB2      LYS   6  -0.280  -8.258  -4.661
   42   1HG   LYS   6           HG1      LYS   6  -2.143  -6.742  -3.927
   43   2HG   LYS   6           HG2      LYS   6  -1.179  -5.379  -4.461
   44   1HD   LYS   6           HD1      LYS   6  -1.649  -7.624  -6.384
   45   2HD   LYS   6           HD2      LYS   6  -2.962  -6.500  -6.074
   46   1HE   LYS   6           HE1      LYS   6  -1.182  -4.655  -6.542
   47   2HE   LYS   6           HE2      LYS   6  -0.285  -5.963  -7.304
   48   1HZ   LYS   6           HZ3      LYS   6  -3.015  -5.999  -8.082
   49   2HZ   LYS   6           HZ1      LYS   6  -2.304  -4.504  -8.441
   50   3HZ   LYS   6           HZ2      LYS   6  -1.621  -5.934  -9.050
   51    H    LEU   7           H        LEU   7  -1.773  -8.585  -3.555
   52    HA   LEU   7           HA       LEU   7  -1.575 -10.701  -1.792
   53   1HB   LEU   7           HB1      LEU   7  -1.836  -8.987   0.013
   54   2HB   LEU   7           HB2      LEU   7  -3.451  -8.688  -0.609
   55    HG   LEU   7           HG       LEU   7  -4.289 -10.562   0.261
   56   1HD1  LEU   7           HD1      LEU   7  -1.685 -11.959  -0.432
   57   2HD1  LEU   7           HD1      LEU   7  -3.042 -12.763   0.351
   58   3HD1  LEU   7           HD1      LEU   7  -3.221 -12.122  -1.275
   59   1HD2  LEU   7           HD2      LEU   7  -2.518  -9.481   1.944
   60   2HD2  LEU   7           HD2      LEU   7  -3.497 -10.885   2.374
   61   3HD2  LEU   7           HD2      LEU   7  -1.835 -11.104   1.822
   62    H    ILE   8           H        ILE   8  -4.628  -8.818  -2.034
   63    HA   ILE   8           HA       ILE   8  -5.809  -9.781  -4.317
   64    HB   ILE   8           HB       ILE   8  -5.153 -12.037  -4.063
   65   1HG1  ILE   8           HG1      ILE   8  -7.851 -12.217  -2.740
   66   2HG1  ILE   8           HG1      ILE   8  -7.730 -11.594  -4.379
   67   1HG2  ILE   8           HG2      ILE   8  -5.088 -11.387  -1.340
   68   2HG2  ILE   8           HG2      ILE   8  -6.306 -12.653  -1.475
   69   3HG2  ILE   8           HG2      ILE   8  -4.671 -12.943  -2.061
   70   1HD1  ILE   8           HD1      ILE   8  -6.114 -13.820  -4.477
   71   2HD1  ILE   8           HD1      ILE   8  -7.406 -14.336  -3.392
   72   3HD1  ILE   8           HD1      ILE   8  -7.793 -13.765  -5.015
   73    H    THR   9           H        THR   9  -7.956  -9.795  -4.496
   74    HA   THR   9           HA       THR   9 -10.067 -10.324  -3.058
   75    HB   THR   9           HB       THR   9  -9.146  -7.795  -1.722
   76    HG1  THR   9           HG1      THR   9  -9.229 -10.427  -1.124
   77   1HG2  THR   9           HG2      THR   9 -11.574  -7.766  -2.485
   78   2HG2  THR   9           HG2      THR   9 -11.817  -9.173  -1.450
   79   3HG2  THR   9           HG2      THR   9 -11.332  -7.631  -0.743
   80    HA   PRO  10           HA       PRO  10 -12.073  -6.758  -5.323
   81   1HB   PRO  10           HB1      PRO  10 -10.104  -4.772  -6.046
   82   2HB   PRO  10           HB2      PRO  10 -11.584  -4.543  -5.105
   83   1HG   PRO  10           HG1      PRO  10  -8.855  -4.626  -4.151
   84   2HG   PRO  10           HG2      PRO  10 -10.331  -4.328  -3.221
   85   1HD   PRO  10           HD2      PRO  10  -8.730  -6.667  -3.144
   86   2HD   PRO  10           HD1      PRO  10 -10.304  -6.430  -2.389
   87    H    ASP  11           H        ASP  11  -8.757  -7.625  -5.702
   88    HA   ASP  11           HA       ASP  11  -9.223  -8.350  -8.540
   89   1HB   ASP  11           HB1      ASP  11  -7.746  -6.260  -7.976
   90   2HB   ASP  11           HB2      ASP  11  -6.559  -7.463  -7.488
   91    H    GLY  12           H        GLY  12  -9.739 -10.385  -7.175
   92   1HA   GLY  12           HA1      GLY  12  -8.839 -12.213  -5.763
   93   2HA   GLY  12           HA2      GLY  12  -8.583 -12.634  -7.449
   94    H    GLU  13           H        GLU  13  -6.612 -13.688  -7.461
   95    HA   GLU  13           HA       GLU  13  -4.518 -13.370  -5.646
   96   1HB   GLU  13           HB1      GLU  13  -4.806 -14.475  -8.338
   97   2HB   GLU  13           HB2      GLU  13  -3.190 -13.825  -8.054
   98   1HG   GLU  13           HG1      GLU  13  -3.593 -15.122  -5.706
   99   2HG   GLU  13           HG2      GLU  13  -4.545 -16.139  -6.788
  100    H    SER  14           H        SER  14  -3.299 -11.613  -5.121
  101    HA   SER  14           HA       SER  14  -2.808  -9.598  -7.295
  102   1HB   SER  14           HB1      SER  14  -4.088  -9.366  -4.687
  103   2HB   SER  14           HB2      SER  14  -2.779  -8.228  -4.870
  104    HG   SER  14           HG       SER  14  -5.094  -7.823  -5.741
  105    H    SER  15           H        SER  15  -0.598  -8.841  -7.417
  106    HA   SER  15           HA       SER  15   1.221  -9.585  -5.208
  107   1HB   SER  15           HB1      SER  15   0.974 -10.953  -7.792
  108   2HB   SER  15           HB2      SER  15   2.617 -10.562  -7.322
  109    HG   SER  15           HG       SER  15   1.945 -12.585  -6.493
  110    H    ILE  16           H        ILE  16   2.609  -7.833  -4.876
  111    HA   ILE  16           HA       ILE  16   3.888  -6.565  -7.168
  112    HB   ILE  16           HB       ILE  16   3.576  -4.349  -6.152
  113   1HG1  ILE  16           HG1      ILE  16   2.216  -6.101  -4.283
  114   2HG1  ILE  16           HG1      ILE  16   2.887  -4.499  -4.030
  115   1HG2  ILE  16           HG2      ILE  16   1.478  -6.016  -7.438
  116   2HG2  ILE  16           HG2      ILE  16   1.019  -4.398  -6.910
  117   3HG2  ILE  16           HG2      ILE  16   2.326  -4.611  -8.069
  118   1HD1  ILE  16           HD1      ILE  16   0.302  -5.018  -5.459
  119   2HD1  ILE  16           HD1      ILE  16   0.399  -4.698  -3.731
  120   3HD1  ILE  16           HD1      ILE  16   0.918  -3.470  -4.886
  121    H    GLU  17           H        GLU  17   3.781  -6.473  -3.573
  122    HA   GLU  17           HA       GLU  17   5.579  -6.406  -2.076
  123   1HB   GLU  17           HB1      GLU  17   6.471  -8.337  -3.379
  124   2HB   GLU  17           HB2      GLU  17   7.288  -7.195  -4.440
  125   1HG   GLU  17           HG1      GLU  17   8.886  -6.717  -2.893
  126   2HG   GLU  17           HG2      GLU  17   7.740  -6.767  -1.554
  127    H    CYS  18           H        CYS  18   5.348  -4.218  -4.643
  128    HA   CYS  18           HA       CYS  18   6.739  -2.381  -5.278
  129   1HB   CYS  18           HB1      CYS  18   5.285  -1.498  -3.536
  130   2HB   CYS  18           HB2      CYS  18   6.391  -2.074  -2.286
  131    HG   CYS  18           HG       CYS  18   7.804  -0.074  -2.645
  132    H    SER  19           H        SER  19   8.184  -2.620  -2.063
  133    HA   SER  19           HA       SER  19  10.433  -2.926  -1.409
  134   1HB   SER  19           HB1      SER  19   9.826  -5.139  -2.674
  135   2HB   SER  19           HB2      SER  19  10.885  -4.492  -3.923
  136    HG   SER  19           HG       SER  19  12.409  -4.161  -2.100
  137    H    ASP  20           H        ASP  20   9.717  -0.667  -3.202
  138    HA   ASP  20           HA       ASP  20  12.194   0.495  -3.645
  139   1HB   ASP  20           HB1      ASP  20  11.787  -1.691  -5.452
  140   2HB   ASP  20           HB2      ASP  20  11.677  -0.209  -6.394
  141    H    ASP  21           H        ASP  21   9.371   1.171  -3.190
  142    HA   ASP  21           HA       ASP  21   7.818   2.810  -3.842
  143   1HB   ASP  21           HB1      ASP  21   9.546   4.415  -3.705
  144   2HB   ASP  21           HB2      ASP  21  10.387   3.768  -5.112
  145    H    THR  22           H        THR  22   6.296   1.866  -5.130
  146    HA   THR  22           HA       THR  22   6.218   2.307  -7.911
  147    HB   THR  22           HB       THR  22   6.273  -0.408  -8.274
  148    HG1  THR  22           HG1      THR  22   7.131  -0.879  -6.302
  149   1HG2  THR  22           HG2      THR  22   7.530   1.751  -9.316
  150   2HG2  THR  22           HG2      THR  22   8.891   0.954  -8.528
  151   3HG2  THR  22           HG2      THR  22   7.947   0.091  -9.741
  152    H    TYR  23           H        TYR  23   5.184  -0.871  -6.886
  153    HA   TYR  23           HA       TYR  23   2.888  -1.618  -7.052
  154   1HB   TYR  23           HB1      TYR  23   1.963  -1.326  -4.811
  155   2HB   TYR  23           HB2      TYR  23   3.705  -1.558  -4.688
  156    HD1  TYR  23           HD1      TYR  23   5.187   0.506  -4.619
  157    HD2  TYR  23           HD2      TYR  23   0.961   0.659  -3.928
  158    HE1  TYR  23           HE1      TYR  23   5.448   2.717  -3.543
  159    HE2  TYR  23           HE2      TYR  23   1.216   2.872  -2.843
  160    HH   TYR  23           HH       TYR  23   4.177   4.655  -3.003
  161    H    ILE  24           H        ILE  24   2.943   0.584  -8.759
  162    HA   ILE  24           HA       ILE  24   1.326   2.793  -8.081
  163    HB   ILE  24           HB       ILE  24   1.029   3.118 -10.467
  164   1HG1  ILE  24           HG1      ILE  24   2.028   0.268 -10.782
  165   2HG1  ILE  24           HG1      ILE  24   0.345   0.759 -10.964
  166   1HG2  ILE  24           HG2      ILE  24   3.554   2.485  -9.227
  167   2HG2  ILE  24           HG2      ILE  24   3.603   2.041 -10.934
  168   3HG2  ILE  24           HG2      ILE  24   3.203   3.693 -10.463
  169   1HD1  ILE  24           HD1      ILE  24   1.528   2.551 -12.614
  170   2HD1  ILE  24           HD1      ILE  24   2.650   1.201 -12.780
  171   3HD1  ILE  24           HD1      ILE  24   0.942   0.981 -13.162
  172    H    LEU  25           H        LEU  25  -0.678   2.426 -10.296
  173    HA   LEU  25           HA       LEU  25  -3.000   2.006  -8.937
  174   1HB   LEU  25           HB1      LEU  25  -2.228   1.954 -11.688
  175   2HB   LEU  25           HB2      LEU  25  -3.341   0.613 -11.412
  176    HG   LEU  25           HG       LEU  25  -4.679   2.464 -10.047
  177   1HD1  LEU  25           HD1      LEU  25  -2.692   3.948 -11.669
  178   2HD1  LEU  25           HD1      LEU  25  -4.350   4.540 -11.776
  179   3HD1  LEU  25           HD1      LEU  25  -3.549   4.442 -10.208
  180   1HD2  LEU  25           HD2      LEU  25  -4.829   1.322 -12.637
  181   2HD2  LEU  25           HD2      LEU  25  -6.139   2.059 -11.716
  182   3HD2  LEU  25           HD2      LEU  25  -5.185   3.040 -12.828
  183    H    ASP  26           H        ASP  26  -0.716  -0.523  -9.804
  184    HA   ASP  26           HA       ASP  26  -2.387  -2.796  -9.576
  185   1HB   ASP  26           HB1      ASP  26   0.532  -2.317  -8.977
  186   2HB   ASP  26           HB2      ASP  26  -0.205  -3.902  -8.765
  187    H    ALA  27           H        ALA  27  -0.275  -1.405  -6.986
  188    HA   ALA  27           HA       ALA  27  -1.406  -2.990  -4.937
  189   1HB   ALA  27           HB3      ALA  27   0.282  -0.622  -5.080
  190   2HB   ALA  27           HB1      ALA  27  -0.785  -0.579  -3.683
  191   3HB   ALA  27           HB2      ALA  27   0.314  -1.938  -3.918
  192    H    ALA  28           H        ALA  28  -2.699  -0.394  -6.783
  193    HA   ALA  28           HA       ALA  28  -4.778   0.370  -4.928
  194   1HB   ALA  28           HB3      ALA  28  -3.801   1.348  -7.379
  195   2HB   ALA  28           HB1      ALA  28  -5.459   0.841  -7.703
  196   3HB   ALA  28           HB2      ALA  28  -5.129   2.021  -6.433
  197    H    GLU  29           H        GLU  29  -4.431  -1.898  -7.598
  198    HA   GLU  29           HA       GLU  29  -6.995  -2.779  -8.108
  199   1HB   GLU  29           HB1      GLU  29  -4.483  -4.418  -7.628
  200   2HB   GLU  29           HB2      GLU  29  -5.985  -5.121  -8.226
  201   1HG   GLU  29           HG1      GLU  29  -4.757  -2.730  -9.597
  202   2HG   GLU  29           HG2      GLU  29  -4.208  -4.365  -9.972
  203    H    GLU  30           H        GLU  30  -5.088  -3.130  -5.203
  204    HA   GLU  30           HA       GLU  30  -6.999  -4.987  -3.980
  205   1HB   GLU  30           HB1      GLU  30  -4.799  -3.443  -2.629
  206   2HB   GLU  30           HB2      GLU  30  -5.593  -4.900  -2.039
  207   1HG   GLU  30           HG1      GLU  30  -3.820  -5.961  -2.996
  208   2HG   GLU  30           HG2      GLU  30  -4.726  -5.722  -4.493
  209    H    ALA  31           H        ALA  31  -6.049  -1.624  -3.736
  210    HA   ALA  31           HA       ALA  31  -7.495  -0.668  -1.609
  211   1HB   ALA  31           HB2      ALA  31  -7.040   0.423  -4.384
  212   2HB   ALA  31           HB3      ALA  31  -7.895   1.362  -3.163
  213   3HB   ALA  31           HB1      ALA  31  -6.224   0.872  -2.886
  214    H    GLY  32           H        GLY  32  -8.659  -1.972  -4.607
  215   1HA   GLY  32           HA1      GLY  32 -11.000  -2.970  -4.325
  216   2HA   GLY  32           HA2      GLY  32 -11.470  -1.338  -3.839
  217    H    LEU  33           H        LEU  33  -9.177  -2.247  -6.376
  218    HA   LEU  33           HA       LEU  33  -8.965  -1.316  -8.504
  219   1HB   LEU  33           HB1      LEU  33 -10.602  -2.349  -9.972
  220   2HB   LEU  33           HB2      LEU  33 -10.077  -3.499  -8.762
  221    HG   LEU  33           HG       LEU  33 -12.385  -1.866  -7.980
  222   1HD1  LEU  33           HD1      LEU  33 -12.556  -2.554 -10.549
  223   2HD1  LEU  33           HD1      LEU  33 -12.989  -4.117  -9.858
  224   3HD1  LEU  33           HD1      LEU  33 -13.954  -2.689  -9.482
  225   1HD2  LEU  33           HD2      LEU  33 -11.202  -4.481  -7.508
  226   2HD2  LEU  33           HD2      LEU  33 -12.332  -3.575  -6.502
  227   3HD2  LEU  33           HD2      LEU  33 -12.936  -4.608  -7.796
  228    H    ASP  34           H        ASP  34 -10.049   0.444  -6.587
  229    HA   ASP  34           HA       ASP  34 -11.901   2.082  -8.188
  230   1HB   ASP  34           HB1      ASP  34 -12.673   1.119  -5.957
  231   2HB   ASP  34           HB2      ASP  34 -11.507   2.191  -5.195
  232    H    LEU  35           H        LEU  35 -10.736   3.771  -5.504
  233    HA   LEU  35           HA       LEU  35  -8.137   4.543  -6.312
  234   1HB   LEU  35           HB1      LEU  35 -10.362   5.823  -7.770
  235   2HB   LEU  35           HB2      LEU  35  -9.174   6.944  -7.101
  236    HG   LEU  35           HG       LEU  35  -7.892   4.633  -8.322
  237   1HD1  LEU  35           HD1      LEU  35 -10.106   5.939  -9.760
  238   2HD1  LEU  35           HD1      LEU  35  -8.585   5.919 -10.652
  239   3HD1  LEU  35           HD1      LEU  35  -9.298   4.407 -10.093
  240   1HD2  LEU  35           HD2      LEU  35  -7.699   7.585  -8.232
  241   2HD2  LEU  35           HD2      LEU  35  -6.420   6.372  -8.167
  242   3HD2  LEU  35           HD2      LEU  35  -7.109   6.845  -9.719
  243    HA   PRO  36           HA       PRO  36 -10.003   8.059  -3.484
  244   1HB   PRO  36           HB1      PRO  36 -12.611   7.069  -2.704
  245   2HB   PRO  36           HB2      PRO  36 -12.202   8.604  -3.480
  246   1HG   PRO  36           HG1      PRO  36 -13.447   6.303  -4.688
  247   2HG   PRO  36           HG2      PRO  36 -13.024   7.835  -5.463
  248   1HD   PRO  36           HD2      PRO  36 -11.765   5.296  -5.853
  249   2HD   PRO  36           HD1      PRO  36 -11.270   6.860  -6.528
  250    H    TYR  37           H        TYR  37 -11.347   7.581  -1.076
  251    HA   TYR  37           HA       TYR  37 -11.171   6.455   0.968
  252   1HB   TYR  37           HB1      TYR  37 -10.910   4.308  -1.036
  253   2HB   TYR  37           HB2      TYR  37 -10.163   3.947   0.519
  254    HD1  TYR  37           HD1      TYR  37 -11.540   4.207   2.635
  255    HD2  TYR  37           HD2      TYR  37 -13.273   4.313  -1.293
  256    HE1  TYR  37           HE1      TYR  37 -13.779   3.769   3.611
  257    HE2  TYR  37           HE2      TYR  37 -15.510   3.874  -0.319
  258    HH   TYR  37           HH       TYR  37 -15.926   2.950   2.992
  259    H    SER  38           H        SER  38  -9.143   8.150   0.376
  260    HA   SER  38           HA       SER  38  -6.920   7.015   1.874
  261   1HB   SER  38           HB1      SER  38  -6.366   7.904  -0.968
  262   2HB   SER  38           HB2      SER  38  -5.211   7.234   0.181
  263    HG   SER  38           HG       SER  38  -5.776   5.385  -0.628
  264    H    CYS  39           H        CYS  39  -5.512   9.374   0.000
  265    HA   CYS  39           HA       CYS  39  -5.432  11.333   1.982
  266   1HB   CYS  39           HB1      CYS  39  -5.446  12.981  -0.177
  267   2HB   CYS  39           HB2      CYS  39  -4.032  12.090   0.364
  268    H    ARG  40           H        ARG  40  -8.143  10.502  -0.007
  269    HA   ARG  40           HA       ARG  40 -10.346  11.286   0.036
  270   1HB   ARG  40           HB1      ARG  40  -9.255  12.619   2.519
  271   2HB   ARG  40           HB2      ARG  40 -10.906  12.894   1.973
  272   1HG   ARG  40           HG1      ARG  40  -9.956  10.068   2.149
  273   2HG   ARG  40           HG2      ARG  40 -10.313  10.912   3.657
  274   1HD   ARG  40           HD1      ARG  40 -12.468  11.609   2.100
  275   2HD   ARG  40           HD2      ARG  40 -12.150   9.961   1.561
  276    HE   ARG  40           HE       ARG  40 -12.067   9.784   4.326
  277   1HH1  ARG  40           HH2      ARG  40 -14.279  10.992   1.964
  278   2HH1  ARG  40           HH2      ARG  40 -15.684  10.641   2.913
  279   1HH2  ARG  40           HH1      ARG  40 -13.889   9.321   5.569
  280   2HH2  ARG  40           HH1      ARG  40 -15.464   9.694   4.952
  281    H    ALA  41           H        ALA  41  -7.877  12.846  -1.095
  282    HA   ALA  41           HA       ALA  41  -9.401  15.367  -1.624
  283   1HB   ALA  41           HB1      ALA  41  -6.901  15.172  -0.441
  284   2HB   ALA  41           HB2      ALA  41  -6.515  15.482  -2.134
  285   3HB   ALA  41           HB3      ALA  41  -7.542  16.606  -1.245
  286    H    GLY  42           H        GLY  42  -7.414  16.109  -3.683
  287   1HA   GLY  42           HA1      GLY  42  -8.080  14.035  -5.736
  288   2HA   GLY  42           HA2      GLY  42  -8.205  15.761  -6.079
  289    H    ALA  43           H        ALA  43  -5.653  13.990  -4.319
  290    HA   ALA  43           HA       ALA  43  -3.725  15.090  -6.323
  291   1HB   ALA  43           HB2      ALA  43  -3.266  14.336  -3.421
  292   2HB   ALA  43           HB3      ALA  43  -2.035  14.960  -4.520
  293   3HB   ALA  43           HB1      ALA  43  -3.396  15.979  -4.050
  294    H    CYS  44           H        CYS  44  -4.885  12.189  -4.746
  295    HA   CYS  44           HA       CYS  44  -3.791  10.473  -6.694
  296   1HB   CYS  44           HB1      CYS  44  -1.691   9.951  -6.039
  297   2HB   CYS  44           HB2      CYS  44  -1.764  11.465  -5.165
  298    H    SER  45           H        SER  45  -4.045   8.065  -5.991
  299    HA   SER  45           HA       SER  45  -5.884   7.743  -3.662
  300   1HB   SER  45           HB1      SER  45  -7.039   6.446  -5.944
  301   2HB   SER  45           HB2      SER  45  -7.742   7.665  -4.885
  302    HG   SER  45           HG       SER  45  -6.961   9.245  -6.176
  303    H    THR  46           H        THR  46  -3.265   6.534  -4.003
  304    HA   THR  46           HA       THR  46  -3.785   3.801  -4.995
  305    HB   THR  46           HB       THR  46  -1.180   3.891  -4.008
  306    HG1  THR  46           HG1      THR  46  -0.419   5.843  -4.584
  307   1HG2  THR  46           HG2      THR  46  -2.436   4.280  -6.726
  308   2HG2  THR  46           HG2      THR  46  -0.687   4.213  -6.509
  309   3HG2  THR  46           HG2      THR  46  -1.684   2.827  -6.068
  310    H    CYS  47           H        CYS  47  -4.160   5.071  -1.824
  311    HA   CYS  47           HA       CYS  47  -3.422   2.356  -0.771
  312   1HB   CYS  47           HB1      CYS  47  -2.879   3.481   1.412
  313   2HB   CYS  47           HB2      CYS  47  -1.806   3.914   0.086
  314    H    ALA  48           H        ALA  48  -5.844   2.062  -1.371
  315    HA   ALA  48           HA       ALA  48  -7.482   2.856   1.009
  316   1HB   ALA  48           HB3      ALA  48  -8.107   2.698  -1.895
  317   2HB   ALA  48           HB1      ALA  48  -9.364   2.144  -0.790
  318   3HB   ALA  48           HB2      ALA  48  -8.742   3.790  -0.667
  319    H    GLY  49           H        GLY  49  -5.964   0.686   1.497
  320   1HA   GLY  49           HA1      GLY  49  -7.933  -1.503   1.576
  321   2HA   GLY  49           HA2      GLY  49  -6.474  -1.850   0.661
  322    H    LYS  50           H        LYS  50  -6.869  -3.494   2.800
  323    HA   LYS  50           HA       LYS  50  -5.753  -2.442   5.266
  324   1HB   LYS  50           HB1      LYS  50  -6.762  -4.969   4.328
  325   2HB   LYS  50           HB2      LYS  50  -5.186  -5.222   5.079
  326   1HG   LYS  50           HG1      LYS  50  -7.607  -3.884   6.310
  327   2HG   LYS  50           HG2      LYS  50  -6.835  -5.382   6.830
  328   1HD   LYS  50           HD1      LYS  50  -4.852  -3.310   6.740
  329   2HD   LYS  50           HD2      LYS  50  -6.234  -2.732   7.671
  330   1HE   LYS  50           HE1      LYS  50  -4.702  -3.883   9.172
  331   2HE   LYS  50           HE2      LYS  50  -6.169  -4.847   9.001
  332   1HZ   LYS  50           HZ2      LYS  50  -4.346  -5.539   6.969
  333   2HZ   LYS  50           HZ3      LYS  50  -3.554  -5.621   8.469
  334   3HZ   LYS  50           HZ1      LYS  50  -4.972  -6.515   8.211
  335    H    ILE  51           H        ILE  51  -3.603  -1.963   5.598
  336    HA   ILE  51           HA       ILE  51  -1.311  -1.836   5.189
  337    HB   ILE  51           HB       ILE  51  -1.794  -4.580   3.980
  338   1HG1  ILE  51           HG1      ILE  51  -0.687  -4.070   6.730
  339   2HG1  ILE  51           HG1      ILE  51  -2.432  -4.081   6.476
  340   1HG2  ILE  51           HG2      ILE  51   0.415  -3.128   3.626
  341   2HG2  ILE  51           HG2      ILE  51   0.778  -3.723   5.246
  342   3HG2  ILE  51           HG2      ILE  51   0.505  -4.863   3.928
  343   1HD1  ILE  51           HD1      ILE  51  -1.732  -6.332   5.122
  344   2HD1  ILE  51           HD1      ILE  51  -0.495  -6.321   6.381
  345   3HD1  ILE  51           HD1      ILE  51  -2.203  -6.327   6.822
  346    H    THR  52           H        THR  52  -1.949  -0.151   3.671
  347    HA   THR  52           HA       THR  52  -2.689  -0.698   0.973
  348    HB   THR  52           HB       THR  52  -2.378   1.678   0.611
  349    HG1  THR  52           HG1      THR  52  -1.200   1.739   3.180
  350   1HG2  THR  52           HG2      THR  52  -4.086   0.537   2.404
  351   2HG2  THR  52           HG2      THR  52  -3.286   1.734   3.422
  352   3HG2  THR  52           HG2      THR  52  -4.127   2.241   1.960
  353    H    ALA  53           H        ALA  53  -0.047  -1.956   1.866
  354    HA   ALA  53           HA       ALA  53   1.906  -2.542   0.744
  355   1HB   ALA  53           HB2      ALA  53   0.063  -1.652  -1.214
  356   2HB   ALA  53           HB3      ALA  53   1.633  -0.958  -1.626
  357   3HB   ALA  53           HB1      ALA  53   1.461  -2.704  -1.441
  358    H    GLY  54           H        GLY  54   3.526  -1.586   1.849
  359   1HA   GLY  54           HA1      GLY  54   4.004   1.154   2.272
  360   2HA   GLY  54           HA2      GLY  54   5.260  -0.079   2.312
  361    H    SER  55           H        SER  55   6.660   1.579   1.363
  362    HA   SER  55           HA       SER  55   6.973   1.286  -1.458
  363   1HB   SER  55           HB1      SER  55   6.407   3.552  -2.210
  364   2HB   SER  55           HB2      SER  55   4.990   2.824  -1.456
  365    HG   SER  55           HG       SER  55   6.069   3.892   0.530
  366    H    VAL  56           H        VAL  56   8.519   3.468  -2.130
  367    HA   VAL  56           HA       VAL  56  10.664   3.244  -0.129
  368    HB   VAL  56           HB       VAL  56  10.668   3.005  -2.905
  369   1HG1  VAL  56           HG1      VAL  56  10.752   5.582  -2.877
  370   2HG1  VAL  56           HG1      VAL  56  12.375   5.395  -2.215
  371   3HG1  VAL  56           HG1      VAL  56  11.993   4.746  -3.810
  372   1HG2  VAL  56           HG2      VAL  56  12.540   2.880  -0.663
  373   2HG2  VAL  56           HG2      VAL  56  12.394   1.820  -2.065
  374   3HG2  VAL  56           HG2      VAL  56  13.322   3.315  -2.183
  375    H    ASP  57           H        ASP  57  11.829   5.045   0.641
  376    HA   ASP  57           HA       ASP  57  11.814   7.685  -0.025
  377   1HB   ASP  57           HB1      ASP  57   9.397   7.833   0.019
  378   2HB   ASP  57           HB2      ASP  57   9.352   7.144   1.632
  379    H    GLN  58           H        GLN  58  10.724   6.235   3.087
  380    HA   GLN  58           HA       GLN  58  11.776   6.287   5.188
  381   1HB   GLN  58           HB1      GLN  58  14.264   6.388   3.450
  382   2HB   GLN  58           HB2      GLN  58  14.235   6.004   5.171
  383   1HG   GLN  58           HG1      GLN  58  12.377   4.250   4.243
  384   2HG   GLN  58           HG2      GLN  58  13.459   4.336   2.852
  385   1HE2  GLN  58           HE2      GLN  58  13.627   1.907   3.885
  386   2HE2  GLN  58           HE2      GLN  58  14.951   1.702   4.927
  387    H    SER  59           H        SER  59  10.784   8.570   5.205
  388    HA   SER  59           HA       SER  59  13.005  10.526   5.585
  389   1HB   SER  59           HB1      SER  59  10.338  11.191   4.313
  390   2HB   SER  59           HB2      SER  59  11.704  12.281   4.534
  391    HG   SER  59           HG       SER  59  12.807  10.418   3.282
  392    H    ASP  60           H        ASP  60  10.584   8.863   7.046
  393    HA   ASP  60           HA       ASP  60   9.245   9.253   8.949
  394   1HB   ASP  60           HB1      ASP  60  11.880   9.857   9.490
  395   2HB   ASP  60           HB2      ASP  60  11.050  11.327  10.002
  396    H    GLN  61           H        GLN  61   8.465  10.815   6.717
  397    HA   GLN  61           HA       GLN  61   7.019  12.943   8.070
  398   1HB   GLN  61           HB1      GLN  61   7.971  14.774   6.600
  399   2HB   GLN  61           HB2      GLN  61   9.094  14.150   7.801
  400   1HG   GLN  61           HG1      GLN  61  10.429  14.127   5.896
  401   2HG   GLN  61           HG2      GLN  61   9.783  12.486   5.881
  402   1HE2  GLN  61           HE2      GLN  61   8.088  12.933   2.831
  403   2HE2  GLN  61           HE2      GLN  61   8.600  11.866   4.047
  404    H    SER  62           H        SER  62   6.775  14.379   5.380
  405    HA   SER  62           HA       SER  62   5.627  14.125   3.338
  406   1HB   SER  62           HB1      SER  62   6.660  11.555   3.764
  407   2HB   SER  62           HB2      SER  62   4.932  11.307   3.526
  408    HG   SER  62           HG       SER  62   5.789  11.364   1.512
  409    H    PHE  63           H        PHE  63   3.344  12.739   2.755
  410    HA   PHE  63           HA       PHE  63   1.533  13.653   4.932
  411   1HB   PHE  63           HB1      PHE  63   1.254  13.246   1.976
  412   2HB   PHE  63           HB2      PHE  63  -0.187  13.141   2.986
  413    HD1  PHE  63           HD1      PHE  63   2.850  15.321   2.597
  414    HD2  PHE  63           HD2      PHE  63  -1.368  15.105   3.380
  415    HE1  PHE  63           HE1      PHE  63   2.744  17.796   2.706
  416    HE2  PHE  63           HE2      PHE  63  -1.474  17.580   3.489
  417    HZ   PHE  63           HZ       PHE  63   0.581  18.925   3.152
  418    H    LEU  64           H        LEU  64   2.181  11.622   6.146
  419    HA   LEU  64           HA       LEU  64   1.406   9.570   7.001
  420   1HB   LEU  64           HB1      LEU  64  -0.458   9.407   4.621
  421   2HB   LEU  64           HB2      LEU  64  -0.616   8.602   6.180
  422    HG   LEU  64           HG       LEU  64  -0.886  11.561   5.609
  423   1HD1  LEU  64           HD1      LEU  64  -2.742   9.509   5.579
  424   2HD1  LEU  64           HD1      LEU  64  -2.904  10.158   7.211
  425   3HD1  LEU  64           HD1      LEU  64  -3.116  11.216   5.817
  426   1HD2  LEU  64           HD2      LEU  64  -0.724  10.083   8.253
  427   2HD2  LEU  64           HD2      LEU  64   0.394  11.313   7.665
  428   3HD2  LEU  64           HD2      LEU  64  -1.262  11.754   8.085
  429    H    ASP  65           H        ASP  65   2.198   7.504   6.731
  430    HA   ASP  65           HA       ASP  65   2.860   6.479   4.060
  431   1HB   ASP  65           HB1      ASP  65   5.137   6.618   5.998
  432   2HB   ASP  65           HB2      ASP  65   5.177   6.498   4.239
  433    H    ASP  66           H        ASP  66   4.606   4.360   4.966
  434    HA   ASP  66           HA       ASP  66   2.816   2.465   5.960
  435   1HB   ASP  66           HB1      ASP  66   5.816   2.704   6.222
  436   2HB   ASP  66           HB2      ASP  66   4.938   1.312   6.849
  437    H    ASP  67           H        ASP  67   5.248   4.278   7.712
  438    HA   ASP  67           HA       ASP  67   4.091   5.352   9.872
  439   1HB   ASP  67           HB1      ASP  67   3.889   2.381  10.091
  440   2HB   ASP  67           HB2      ASP  67   4.415   3.237  11.539
  441    H    GLN  68           H        GLN  68   6.465   3.209   8.619
  442    HA   GLN  68           HA       GLN  68   8.723   4.684   9.143
  443   1HB   GLN  68           HB1      GLN  68   9.640   3.403  11.215
  444   2HB   GLN  68           HB2      GLN  68   8.488   4.709  11.491
  445   1HG   GLN  68           HG1      GLN  68   8.076   2.505  12.755
  446   2HG   GLN  68           HG2      GLN  68   6.701   3.194  11.898
  447   1HE2  GLN  68           HE2      GLN  68   6.304   0.350   9.869
  448   2HE2  GLN  68           HE2      GLN  68   5.640   1.784  10.490
  449    H    ILE  69           H        ILE  69   7.215   1.713   8.430
  450    HA   ILE  69           HA       ILE  69   9.054   0.731   6.668
  451    HB   ILE  69           HB       ILE  69  10.059   0.435   9.424
  452   1HG1  ILE  69           HG1      ILE  69  11.103   1.454   7.237
  453   2HG1  ILE  69           HG1      ILE  69  12.135   0.592   8.374
  454   1HG2  ILE  69           HG2      ILE  69   9.743  -1.993   7.680
  455   2HG2  ILE  69           HG2      ILE  69  11.165  -1.836   8.711
  456   3HG2  ILE  69           HG2      ILE  69   9.553  -1.845   9.427
  457   1HD1  ILE  69           HD1      ILE  69  10.879  -0.609   5.885
  458   2HD1  ILE  69           HD1      ILE  69  12.570  -0.134   6.050
  459   3HD1  ILE  69           HD1      ILE  69  11.928  -1.459   7.020
  460    H    GLU  70           H        GLU  70   7.105  -0.089   5.828
  461    HA   GLU  70           HA       GLU  70   5.646  -1.884   5.398
  462   1HB   GLU  70           HB1      GLU  70   7.572  -3.291   6.245
  463   2HB   GLU  70           HB2      GLU  70   6.824  -3.228   7.840
  464   1HG   GLU  70           HG1      GLU  70   4.718  -3.929   6.174
  465   2HG   GLU  70           HG2      GLU  70   6.084  -4.831   5.514
  466    H    ALA  71           H        ALA  71   4.089  -0.192   6.158
  467    HA   ALA  71           HA       ALA  71   2.347  -1.342   8.148
  468   1HB   ALA  71           HB1      ALA  71   3.915   1.126   8.728
  469   2HB   ALA  71           HB2      ALA  71   2.246   1.043   9.297
  470   3HB   ALA  71           HB3      ALA  71   3.417  -0.164   9.823
  471    H    GLY  72           H        GLY  72   1.389  -1.336   5.839
  472   1HA   GLY  72           HA1      GLY  72   0.626   0.959   4.467
  473   2HA   GLY  72           HA2      GLY  72  -0.316  -0.523   4.460
  474    H    TYR  73           H        TYR  73  -1.003  -0.668   7.129
  475    HA   TYR  73           HA       TYR  73  -3.168   0.007   8.052
  476   1HB   TYR  73           HB1      TYR  73  -0.689   0.773   9.170
  477   2HB   TYR  73           HB2      TYR  73  -1.803   2.104   9.432
  478    HD1  TYR  73           HD2      TYR  73  -1.529  -1.607   9.738
  479    HD2  TYR  73           HD1      TYR  73  -3.415   1.985  11.147
  480    HE1  TYR  73           HE2      TYR  73  -2.630  -2.896  11.548
  481    HE2  TYR  73           HE1      TYR  73  -4.519   0.696  12.957
  482    HH   TYR  73           HH       TYR  73  -5.006  -2.370  12.993
  483    H    VAL  74           H        VAL  74  -1.520   3.159   7.911
  484    HA   VAL  74           HA       VAL  74  -4.070   4.389   7.081
  485    HB   VAL  74           HB       VAL  74  -1.525   5.944   7.411
  486   1HG1  VAL  74           HG1      VAL  74  -4.199   6.570   7.020
  487   2HG1  VAL  74           HG1      VAL  74  -3.990   6.785   8.758
  488   3HG1  VAL  74           HG1      VAL  74  -2.968   7.677   7.630
  489   1HG2  VAL  74           HG2      VAL  74  -3.028   4.439   9.540
  490   2HG2  VAL  74           HG2      VAL  74  -1.287   4.651   9.353
  491   3HG2  VAL  74           HG2      VAL  74  -2.281   5.988   9.930
  492    H    LEU  75           H        LEU  75  -2.379   6.600   5.747
  493    HA   LEU  75           HA       LEU  75  -2.547   5.442   3.054
  494   1HB   LEU  75           HB1      LEU  75  -1.899   8.219   4.075
  495   2HB   LEU  75           HB2      LEU  75  -1.899   7.797   2.363
  496    HG   LEU  75           HG       LEU  75  -4.260   7.109   2.522
  497   1HD1  LEU  75           HD1      LEU  75  -3.834   7.820   5.426
  498   2HD1  LEU  75           HD1      LEU  75  -5.443   7.830   4.704
  499   3HD1  LEU  75           HD1      LEU  75  -4.506   6.337   4.748
  500   1HD2  LEU  75           HD2      LEU  75  -3.702   9.466   1.990
  501   2HD2  LEU  75           HD2      LEU  75  -5.220   9.349   2.880
  502   3HD2  LEU  75           HD2      LEU  75  -3.748   9.856   3.708
  503    H    THR  76           H        THR  76  -0.776   3.982   2.947
  504    HA   THR  76           HA       THR  76   1.908   5.082   3.522
  505    HB   THR  76           HB       THR  76   1.004   2.736   4.230
  506    HG1  THR  76           HG1      THR  76   3.509   3.449   3.197
  507   1HG2  THR  76           HG2      THR  76   0.765   2.443   1.498
  508   2HG2  THR  76           HG2      THR  76   2.306   1.661   1.833
  509   3HG2  THR  76           HG2      THR  76   0.847   1.112   2.650
  510    H    CYS  77           H        CYS  77  -0.008   5.253   0.874
  511    HA   CYS  77           HA       CYS  77   2.022   4.391  -1.069
  512   1HB   CYS  77           HB1      CYS  77   0.402   4.564  -2.701
  513   2HB   CYS  77           HB2      CYS  77  -0.617   4.306  -1.293
  514    H    VAL  78           H        VAL  78   2.348   6.747   0.878
  515    HA   VAL  78           HA       VAL  78   2.824   8.903  -1.116
  516    HB   VAL  78           HB       VAL  78   3.104   9.136   1.880
  517   1HG1  VAL  78           HG1      VAL  78   3.019  10.956  -0.474
  518   2HG1  VAL  78           HG1      VAL  78   2.184  11.506   0.979
  519   3HG1  VAL  78           HG1      VAL  78   3.903  11.120   1.043
  520   1HG2  VAL  78           HG2      VAL  78   0.845   8.207   1.124
  521   2HG2  VAL  78           HG2      VAL  78   0.787   9.719   2.026
  522   3HG2  VAL  78           HG2      VAL  78   0.609   9.733   0.273
  523    H    ALA  79           H        ALA  79   4.552   6.389  -0.490
  524    HA   ALA  79           HA       ALA  79   6.863   6.055  -0.842
  525   1HB   ALA  79           HB1      ALA  79   6.630   8.634  -1.588
  526   2HB   ALA  79           HB2      ALA  79   7.605   8.840  -0.133
  527   3HB   ALA  79           HB3      ALA  79   8.186   7.816  -1.447
  528    H    TYR  80           H        TYR  80   7.983   5.030   0.722
  529    HA   TYR  80           HA       TYR  80   8.840   6.325   3.150
  530   1HB   TYR  80           HB1      TYR  80   6.275   5.199   3.239
  531   2HB   TYR  80           HB2      TYR  80   7.311   3.998   4.003
  532    HD1  TYR  80           HD2      TYR  80   7.798   7.690   3.902
  533    HD2  TYR  80           HD1      TYR  80   6.789   4.294   6.330
  534    HE1  TYR  80           HE2      TYR  80   7.896   9.111   5.928
  535    HE2  TYR  80           HE1      TYR  80   6.889   5.721   8.352
  536    HH   TYR  80           HH       TYR  80   6.627   8.791   8.458
  537    HA   PRO  81           HA       PRO  81  11.658   2.903   3.040
  538   1HB   PRO  81           HB1      PRO  81  11.060   1.363   5.372
  539   2HB   PRO  81           HB2      PRO  81  12.301   2.610   5.216
  540   1HG   PRO  81           HG1      PRO  81   9.870   2.760   6.731
  541   2HG   PRO  81           HG2      PRO  81  11.083   4.028   6.517
  542   1HD   PRO  81           HD2      PRO  81   8.447   3.813   5.316
  543   2HD   PRO  81           HD1      PRO  81   9.576   5.181   5.249
  544    H    THR  82           H        THR  82  10.836   1.613   1.247
  545    HA   THR  82           HA       THR  82   8.464   0.016   1.617
  546    HB   THR  82           HB       THR  82   8.720   0.492  -0.622
  547    HG1  THR  82           HG1      THR  82   8.479  -1.702  -0.477
  548   1HG2  THR  82           HG2      THR  82  11.588   0.445   0.048
  549   2HG2  THR  82           HG2      THR  82  11.204  -0.123  -1.574
  550   3HG2  THR  82           HG2      THR  82  10.709   1.490  -1.068
  551    H    SER  83           H        SER  83  11.254  -1.573   0.243
  552    HA   SER  83           HA       SER  83  12.488  -3.434   0.996
  553   1HB   SER  83           HB1      SER  83  10.864  -3.497   3.530
  554   2HB   SER  83           HB2      SER  83  12.520  -4.037   3.266
  555    HG   SER  83           HG       SER  83  11.982  -1.860   4.337
  556    H    ASP  84           H        ASP  84   9.153  -3.071   0.595
  557    HA   ASP  84           HA       ASP  84   8.458  -5.297  -0.744
  558   1HB   ASP  84           HB1      ASP  84   7.627  -6.948   1.012
  559   2HB   ASP  84           HB2      ASP  84   9.378  -6.871   0.839
  560    H    CYS  85           H        CYS  85   6.186  -5.392  -1.004
  561    HA   CYS  85           HA       CYS  85   4.731  -3.409   0.614
  562   1HB   CYS  85           HB1      CYS  85   4.724  -4.081  -2.201
  563   2HB   CYS  85           HB2      CYS  85   3.093  -4.115  -1.539
  564    HG   CYS  85           HG       CYS  85   4.946  -1.625  -1.161
  565    H    THR  86           H        THR  86   2.096  -4.340  -0.022
  566    HA   THR  86           HA       THR  86   1.336  -6.937   0.418
  567    HB   THR  86           HB       THR  86   1.028  -6.471   3.116
  568    HG1  THR  86           HG1      THR  86   2.414  -4.892   3.440
  569   1HG2  THR  86           HG2      THR  86   2.034  -8.447   1.597
  570   2HG2  THR  86           HG2      THR  86   3.531  -7.863   2.325
  571   3HG2  THR  86           HG2      THR  86   2.207  -8.415   3.351
  572    H    ILE  87           H        ILE  87  -0.850  -6.622   0.013
  573    HA   ILE  87           HA       ILE  87  -2.348  -4.710   1.599
  574    HB   ILE  87           HB       ILE  87  -1.490  -2.959   0.323
  575   1HG1  ILE  87           HG1      ILE  87  -3.097  -2.529  -1.651
  576   2HG1  ILE  87           HG1      ILE  87  -3.894  -4.007  -1.153
  577   1HG2  ILE  87           HG2      ILE  87  -0.086  -4.390  -1.067
  578   2HG2  ILE  87           HG2      ILE  87  -1.485  -4.805  -2.058
  579   3HG2  ILE  87           HG2      ILE  87  -0.883  -3.147  -2.033
  580   1HD1  ILE  87           HD1      ILE  87  -3.495  -2.458   1.186
  581   2HD1  ILE  87           HD1      ILE  87  -4.156  -1.386  -0.046
  582   3HD1  ILE  87           HD1      ILE  87  -5.016  -2.857   0.401
  583    H    GLU  88           H        GLU  88  -4.561  -4.545   0.961
  584    HA   GLU  88           HA       GLU  88  -6.490  -5.192  -0.308
  585   1HB   GLU  88           HB1      GLU  88  -4.723  -6.719  -1.620
  586   2HB   GLU  88           HB2      GLU  88  -5.523  -7.965  -0.669
  587   1HG   GLU  88           HG1      GLU  88  -7.515  -7.635  -1.737
  588   2HG   GLU  88           HG2      GLU  88  -7.225  -5.924  -1.993
  589    H    THR  89           H        THR  89  -6.966  -8.288   0.334
  590    HA   THR  89           HA       THR  89  -7.966  -7.652   3.035
  591    HB   THR  89           HB       THR  89  -9.356  -8.869   1.331
  592    HG1  THR  89           HG1      THR  89  -9.665 -10.710   3.031
  593   1HG2  THR  89           HG2      THR  89  -7.231 -10.319   0.721
  594   2HG2  THR  89           HG2      THR  89  -7.826 -11.354   2.020
  595   3HG2  THR  89           HG2      THR  89  -8.843 -11.026   0.622
  596    H    HIS  90           H        HIS  90  -5.576  -7.496   3.693
  597    HA   HIS  90           HA       HIS  90  -4.094  -9.980   3.984
  598   1HB   HIS  90           HB1      HIS  90  -3.007  -7.735   3.846
  599   2HB   HIS  90           HB2      HIS  90  -3.704  -7.335   5.415
  600    HD1  HIS  90           HD1      HIS  90  -2.734  -8.534   7.503
  601    HD2  HIS  90           HD2      HIS  90  -0.859  -9.606   3.938
  602    HE1  HIS  90           HE1      HIS  90  -0.627  -9.784   8.148
  603    H    LYS  91           H        LYS  91  -5.942  -7.892   6.219
  604    HA   LYS  91           HA       LYS  91  -6.918 -10.106   7.751
  605   1HB   LYS  91           HB1      LYS  91  -4.502 -10.171   8.438
  606   2HB   LYS  91           HB2      LYS  91  -4.691  -8.543   9.092
  607   1HG   LYS  91           HG1      LYS  91  -4.975 -10.224  10.867
  608   2HG   LYS  91           HG2      LYS  91  -6.485  -9.358  10.586
  609   1HD   LYS  91           HD1      LYS  91  -7.545 -11.207   9.784
  610   2HD   LYS  91           HD2      LYS  91  -6.114 -11.770   8.920
  611   1HE   LYS  91           HE1      LYS  91  -5.337 -12.980  10.709
  612   2HE   LYS  91           HE2      LYS  91  -5.987 -11.845  11.891
  613   1HZ   LYS  91           HZ3      LYS  91  -7.949 -13.269  10.299
  614   2HZ   LYS  91           HZ1      LYS  91  -7.061 -14.227  11.381
  615   3HZ   LYS  91           HZ2      LYS  91  -7.954 -12.899  11.958
  616    H    GLU  92           H        GLU  92  -8.843  -8.867   7.557
  617    HA   GLU  92           HA       GLU  92  -8.858  -6.203   8.880
  618   1HB   GLU  92           HB1      GLU  92 -11.086  -7.575   7.346
  619   2HB   GLU  92           HB2      GLU  92 -11.028  -5.883   7.840
  620   1HG   GLU  92           HG1      GLU  92  -9.965  -5.375   5.927
  621   2HG   GLU  92           HG2      GLU  92  -8.628  -6.420   6.410
  622    H    GLU  93           H        GLU  93  -8.940  -9.158  10.015
  623    HA   GLU  93           HA       GLU  93  -9.730  -9.969  12.086
  624   1HB   GLU  93           HB1      GLU  93 -10.259  -7.217  12.242
  625   2HB   GLU  93           HB2      GLU  93 -11.794  -7.998  12.626
  626   1HG   GLU  93           HG1      GLU  93 -11.009  -8.853  14.583
  627   2HG   GLU  93           HG2      GLU  93  -9.439  -9.253  13.886
  628    H    ASP  94           H        ASP  94 -11.454  -9.475   9.287
  629    HA   ASP  94           HA       ASP  94 -13.456 -11.439  10.103
  630   1HB   ASP  94           HB1      ASP  94 -14.052  -8.685   9.889
  631   2HB   ASP  94           HB2      ASP  94 -14.752  -9.462   8.469
  632    H    LEU  95           H        LEU  95 -12.725  -9.283   7.367
  633    HA   LEU  95           HA       LEU  95 -11.581 -11.133   5.626
  634   1HB   LEU  95           HB1      LEU  95 -13.490 -12.568   5.756
  635   2HB   LEU  95           HB2      LEU  95 -14.604 -11.212   5.579
  636    HG   LEU  95           HG       LEU  95 -13.634 -10.817   3.286
  637   1HD1  LEU  95           HD1      LEU  95 -12.003 -13.135   4.188
  638   2HD1  LEU  95           HD1      LEU  95 -12.553 -13.170   2.512
  639   3HD1  LEU  95           HD1      LEU  95 -11.578 -11.819   3.092
  640   1HD2  LEU  95           HD2      LEU  95 -14.923 -13.485   3.926
  641   2HD2  LEU  95           HD2      LEU  95 -15.731 -11.995   3.441
  642   3HD2  LEU  95           HD2      LEU  95 -14.732 -12.874   2.283
  643    H    TYR  96           H        TYR  96 -13.957  -8.541   5.908
  644    HA   TYR  96           HA       TYR  96 -12.524  -7.067   3.826
  645   1HB   TYR  96           HB1      TYR  96 -14.221  -8.095   2.492
  646   2HB   TYR  96           HB2      TYR  96 -15.450  -7.789   3.719
  647    HD1  TYR  96           HD1      TYR  96 -16.336  -5.528   4.082
  648    HD2  TYR  96           HD2      TYR  96 -13.474  -6.355   0.991
  649    HE1  TYR  96           HE1      TYR  96 -16.864  -3.358   3.016
  650    HE2  TYR  96           HE2      TYR  96 -13.998  -4.185  -0.077
  651    HH   TYR  96           HH       TYR  96 -14.935  -2.027   0.499
   
  No H/Q in entry =         651
  Start of MODEL           4
 Raw file had  657 H/Q atoms
   
  No H/Q in entry =         651
  Start of MODEL           5
 Raw file had  657 H/Q atoms
  Start of MODEL           6
 Raw file had  657 H/Q atoms