*HEADER    CYTOKINE                                20-SEP-04   1VMC              
*TITLE     STROMA CELL-DERIVED FACTOR-1ALPHA (SDF-1ALPHA)                        
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: STROMAL CELL-DERIVED FACTOR 1;                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: SDF-1ALPHA (RESIDUES 22-89);                               
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   4 GENE: CXCL12, SDF1;                                                  
*SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   6 EXPRESSION_SYSTEM_COMMON: BACTERIA                                   
*KEYWDS    CXC-CHEMOKINE                                                         
*EXPDTA    NMR, REGULARIZED MEAN STRUCTURE                                       
*AUTHOR    E.K.GOZANSKY, G.M.CLORE                                               
*REVDAT   1   01-MAR-05 1VMC    0                                                

NOTE: THE RESIDUE NUMBERING EMPLOYED FOR THE RESTRAINTS IS OBTAINED
BY ADDING THREE TO THE RESIDUE NUMBERING IN THE DEPOSITED COORDINATES
(E.G. CYS9 IN THE COORDINATES CORRESPONDS TO CYS12 IN THE 
EXPERIMENTAL RESTRAINTS)


A. NOE DISTANCE RESTRAINTS
!Sequential:
assign (resid 5 and name HB#)(resid 6 and name HG*) 4.0 2.2 1.5
assign (resid 5 and name HA)(resid 6 and name HG*) 3.0 1.2 0.8
assign (resid 9 and name HA)(resid 10 and name HB#) 4.0 2.2 2.0
assign (resid 12 and name HA)(resid 13 and name HG#) 4.0 2.2 1.0
assign (resid 12 and name HA)(resid 13 and name HD#) 2.5 0.7 0.2
assign (resid 12 and name HB#)(resid 13 and name HD#) 3.0 1.2 0.5
assign (resid 22 and name HB#)(resid 23 and name HA) 4.0 2.2 2.5
assign (resid 23 and name HA)(resid 24 and name HA) 4.0 2.2 2.0
assign (resid 29 and name HA)(resid 30 and name HG#) 4.0 2.2 2.0
assign (resid 29 and name HB#)(resid 30 and name HA) 4.0 2.2 1.0
assign (resid 31 and name HB)(resid 32 and name HG) 4.0 2.2 2.0
assign (resid 34 and name HA)(resid 35 and name HD#) 2.5 0.7 0.2
assign (resid 34 and name HB)(resid 35 and name HD#) 4.0 2.2 1.0
assign (resid 40 and name HA)(resid 41 and name HG1#) 4.0 2.2 1.0
assign (resid 50 and name HA)(resid 51 and name HG#) 4.0 2.2 2.0
assign (resid 55 and name HA)(resid 56 and name HD#) 2.5 0.7 0.2
assign (resid 56 and name HG#)(resid 57 and name HG#) 3.0 1.2 0.5
assign (resid 64 and name HD#)(resid 65 and name HD2*) 3.0 1.2 0.8
assign (resid 64 and name HE#)(resid 65 and name HD2*) 4.0 2.2 1.0
assign (resid 66 and name HG#)(resid 67 and name HA) 4.0 2.2 2.0
assign (resid 67 and name HB#)(resid 68 and name HA) 4.0 2.2 2.0
assign (resid 68 and name HB#)(resid 69 and name HD2#) 4.0 2.2 2.0
assign (resid 3 and name HA#)(resid 4 and name HN) 4.0 2.2 2.0
assign (resid 5 and name HA)(resid 6 and name HN) 4.0 2.2 2.0
assign (resid 6 and name HA)(resid 7 and name HN) 4.0 2.2 2.0
assign (resid 7 and name HB#)(resid 8 and name HN) 4.0 2.2 2.0
assign (resid 7 and name HA)(resid 8 and name HN) 4.0 2.2 2.0
assign (resid 8 and name HA)(resid 9 and name HN) 4.0 2.2 2.0
assign (resid 8 and name HB#)(resid 9 and name HN) 4.0 2.2 2.0
assign (resid 9 and name HA)(resid 10 and name HN) 4.0 2.2 2.0
assign (resid 9 and name HB#)(resid 10 and name HN) 4.0 2.2 2.0
assign (resid 10 and name HA)(resid 11 and name HN) 4.0 2.2 2.0
assign (resid 10 and name HB#)(resid 11 and name HN) 4.0 2.2 2.0
assign (resid 11 and name HA)(resid 12 and name HN) 4.0 2.2 2.0
assign (resid 12 and name HN)(resid 13 and name HD#) 4.0 2.2 2.0
assign (resid 13 and name HG#)(resid 14 and name HN) 4.0 2.2 2.0
assign (resid 13 and name HA)(resid 14 and name HN) 4.0 2.2 2.0
assign (resid 13 and name HB#)(resid 14 and name HN) 4.0 2.2 2.0
assign (resid 13 and name HD#)(resid 14 and name HN) 4.0 2.2 2.0
assign (resid 14 and name HA)(resid 15 and name HN) 4.0 2.2 2.0
assign (resid 15 and name HG#)(resid 16 and name HN) 4.0 2.2 2.0
assign (resid 15 and name HA)(resid 16 and name HN) 4.0 2.2 2.0
assign (resid 15 and name HB#)(resid 16 and name HN) 4.0 2.2 2.0
assign (resid 16 and name HA)(resid 17 and name HN) 4.0 2.2 2.0
assign (resid 16 and name HB#)(resid 17 and name HN) 4.0 2.2 2.0
assign (resid 17 and name HA)(resid 18 and name HN) 4.0 2.2 2.0
assign (resid 17 and name HB#)(resid 18 and name HN) 4.0 2.2 2.0
assign (resid 18 and name HA)(resid 19 and name HN) 4.0 2.2 2.0
assign (resid 18 and name HB#)(resid 19 and name HN) 4.0 2.2 2.0
assign (resid 18 and name HG#)(resid 19 and name HN) 4.0 2.2 2.0
assign (resid 20 and name HB#)(resid 21 and name HN) 4.0 2.2 2.0
assign (resid 20 and name HA)(resid 21 and name HN) 4.0 2.2 2.0
assign (resid 21 and name HA)(resid 22 and name HN) 4.0 2.2 2.0
assign (resid 21 and name HG*)(resid 22 and name HN) 4.0 2.2 2.5
assign (resid 21 and name HB)(resid 22 and name HN) 4.0 2.2 2.0
assign (resid 22 and name HB#)(resid 23 and name HN) 4.0 2.2 2.5
assign (resid 22 and name HA)(resid 23 and name HN) 4.0 2.2 2.0
assign (resid 23 and name HG#)(resid 24 and name HN) 4.0 2.2 2.0
assign (resid 23 and name HB#)(resid 24 and name HN) 4.0 2.2 2.0
assign (resid 23 and name HA)(resid 24 and name HN) 4.0 2.2 2.0
assign (resid 23 and name HD#)(resid 24 and name HN) 4.0 2.2 2.0
assign (resid 24 and name HA)(resid 25 and name HN) 4.0 2.2 2.0
assign (resid 24 and name HB#)(resid 25 and name HN) 4.0 2.2 2.5
assign (resid 25 and name HA)(resid 26 and name HN) 4.0 2.2 2.0
assign (resid 25 and name HN)(resid 26 and name HB) 4.0 2.2 2.0
assign (resid 26 and name HB)(resid 27 and name HN) 4.0 2.2 2.0
assign (resid 26 and name HA)(resid 27 and name HN) 4.0 2.2 2.0
assign (resid 26 and name HG*)(resid 27 and name HN) 4.0 2.2 2.5
assign (resid 27 and name HA)(resid 28 and name HN) 4.0 2.2 2.0
assign (resid 27 and name HB#)(resid 28 and name HN) 4.0 2.2 2.0
assign (resid 29 and name HB#)(resid 30 and name HN) 4.0 2.2 2.0
assign (resid 29 and name HG)(resid 30 and name HN) 4.0 2.2 2.0
assign (resid 29 and name HA)(resid 30 and name HN) 4.0 2.2 2.0
assign (resid 30 and name HA)(resid 31 and name HN) 4.0 2.2 2.0
assign (resid 30 and name HB#)(resid 31 and name HN) 4.0 2.2 2.0
assign (resid 31 and name HG2#)(resid 32 and name HN) 4.0 2.2 2.5
assign (resid 32 and name HG)(resid 33 and name HN) 4.0 2.2 2.0
assign (resid 32 and name HA)(resid 33 and name HN) 4.0 2.2 2.0
assign (resid 33 and name HA)(resid 34 and name HN) 4.0 2.2 2.0
assign (resid 35 and name HB#)(resid 36 and name HN) 4.0 2.2 2.0
assign (resid 35 and name HA)(resid 36 and name HN) 4.0 2.2 2.0
assign (resid 36 and name HA)(resid 37 and name HN) 4.0 2.2 2.0
assign (resid 36 and name HB#)(resid 37 and name HN) 4.0 2.2 2.0
assign (resid 37 and name HA)(resid 38 and name HN) 4.0 2.2 2.0
assign (resid 37 and name HB#)(resid 38 and name HN) 4.0 2.2 2.0
assign (resid 38 and name HB#)(resid 39 and name HN) 4.0 2.2 2.5
assign (resid 38 and name HA)(resid 39 and name HN) 4.0 2.2 2.0
assign (resid 39 and name HA)(resid 40 and name HN) 4.0 2.2 2.0
assign (resid 39 and name HB#)(resid 40 and name HN) 4.0 2.2 2.0
assign (resid 40 and name HB#)(resid 41 and name HN) 4.0 2.2 2.0
assign (resid 40 and name HA)(resid 41 and name HN) 4.0 2.2 2.0
assign (resid 41 and name HN)(resid 42 and name HG*) 4.0 2.2 2.5
assign (resid 41 and name HG2#)(resid 42 and name HN) 4.0 2.2 2.5
assign (resid 41 and name HA)(resid 42 and name HN) 4.0 2.2 2.0
assign (resid 42 and name HA)(resid 43 and name HN) 4.0 2.2 2.0
assign (resid 42 and name HB)(resid 43 and name HN) 4.0 2.2 2.0
assign (resid 43 and name HB#)(resid 44 and name HN) 4.0 2.2 2.5
assign (resid 43 and name HA)(resid 44 and name HN) 4.0 2.2 2.0
assign (resid 44 and name HA)(resid 45 and name HN) 4.0 2.2 2.0
assign (resid 44 and name HB#)(resid 45 and name HN) 4.0 2.2 2.0
assign (resid 45 and name HD*)(resid 46 and name HN) 4.0 2.2 2.5
assign (resid 45 and name HA)(resid 46 and name HN) 4.0 2.2 2.0
assign (resid 45 and name HB#)(resid 46 and name HN) 4.0 2.2 2.0
assign (resid 46 and name HA)(resid 47 and name HN) 4.0 2.2 2.0
assign (resid 47 and name HB#)(resid 48 and name HN) 4.0 2.2 2.0
assign (resid 48 and name HA)(resid 49 and name HN) 4.0 2.2 2.0
assign (resid 49 and name HA)(resid 50 and name HN) 4.0 2.2 2.0
assign (resid 49 and name HB#)(resid 50 and name HN) 4.0 2.2 2.0
assign (resid 50 and name HG#)(resid 51 and name HN) 4.0 2.2 2.0
assign (resid 50 and name HB#)(resid 51 and name HN) 4.0 2.2 2.0
assign (resid 50 and name HA)(resid 51 and name HN) 4.0 2.2 2.0
assign (resid 50 and name HD#)(resid 51 and name HN) 4.0 2.2 2.0
assign (resid 51 and name HA)(resid 52 and name HN) 4.0 2.2 2.0
assign (resid 51 and name HB#)(resid 52 and name HN) 4.0 2.2 2.0
assign (resid 52 and name HA)(resid 53 and name HN) 4.0 2.2 2.0
assign (resid 52 and name HB)(resid 53 and name HN) 4.0 2.2 2.0
assign (resid 52 and name HG*)(resid 53 and name HN) 4.0 2.2 2.5
assign (resid 53 and name HB#)(resid 54 and name HN) 4.0 2.2 2.0
assign (resid 53 and name HA)(resid 54 and name HN) 4.0 2.2 2.0
assign (resid 54 and name HG1#)(resid 55 and name HN) 4.0 2.2 2.0
assign (resid 54 and name HA)(resid 55 and name HN) 4.0 2.2 2.0
assign (resid 54 and name HG2#)(resid 55 and name HN) 4.0 2.2 2.5
assign (resid 54 and name HB)(resid 55 and name HN) 4.0 2.2 2.0
assign (resid 56 and name HD#)(resid 57 and name HN) 4.0 2.2 2.0
assign (resid 56 and name HA)(resid 57 and name HN) 4.0 2.2 2.0
assign (resid 57 and name HB#)(resid 58 and name HN) 4.0 2.2 2.0
assign (resid 57 and name HN)(resid 58 and name HG) 4.0 2.2 2.0
assign (resid 58 and name HD*)(resid 59 and name HN) 4.0 2.2 2.5
assign (resid 58 and name HB#)(resid 59 and name HN) 4.0 2.2 2.0
assign (resid 58 and name HA)(resid 59 and name HN) 4.0 2.2 2.0
assign (resid 59 and name HB#)(resid 60 and name HN) 4.0 2.2 2.0
assign (resid 59 and name HA)(resid 60 and name HN) 4.0 2.2 2.0
assign (resid 60 and name HA)(resid 61 and name HN) 4.0 2.2 2.0
assign (resid 61 and name HN)(resid 62 and name HB#) 4.0 2.2 2.0
assign (resid 61 and name HG2#)(resid 62 and name HN) 4.0 2.2 2.5
assign (resid 61 and name HB)(resid 62 and name HN) 4.0 2.2 2.0
assign (resid 62 and name HB#)(resid 63 and name HN) 4.0 2.2 2.0
assign (resid 62 and name HG#)(resid 63 and name HN) 4.0 2.2 2.0
assign (resid 64 and name HA)(resid 65 and name HN) 4.0 2.2 2.0
assign (resid 64 and name HB#)(resid 65 and name HN) 4.0 2.2 2.0
assign (resid 65 and name HA)(resid 66 and name HN) 4.0 2.2 2.0
assign (resid 65 and name HB#)(resid 66 and name HN) 4.0 2.2 2.0
assign (resid 66 and name HA)(resid 67 and name HN) 4.0 2.2 2.0
assign (resid 66 and name HB#)(resid 67 and name HN) 4.0 2.2 2.0
assign (resid 67 and name HA)(resid 68 and name HN) 4.0 2.2 2.0
assign (resid 67 and name HB#)(resid 68 and name HN) 4.0 2.2 2.0
assign (resid 68 and name HA)(resid 69 and name HN) 4.0 2.2 2.0
assign (resid 68 and name HB#)(resid 69 and name HN) 4.0 2.2 2.5
assign (resid 69 and name HA)(resid 70 and name HN) 4.0 2.2 2.0
assign (resid 70 and name HA)(resid 71 and name HN) 4.0 2.2 2.0
assign (resid 70 and name HB#)(resid 71 and name HN) 4.0 2.2 2.0
assign (resid 8 and name HN)(resid 9 and name HN) 3.0 1.2 0.5
assign (resid 18 and name HN)(resid 19 and name HN) 3.0 1.2 3.0
assign (resid 23 and name HN)(resid 24 and name HN) 3.0 1.2 0.5
assign (resid 24 and name HN)(resid 25 and name HN) 2.5 0.7 0.4
assign (resid 25 and name HN)(resid 26 and name HN) 2.5 0.7 0.4
assign (resid 27 and name HN)(resid 28 and name HN) 3.0 1.2 0.5
assign (resid 30 and name HN)(resid 31 and name HN) 4.0 2.2 1.0
assign (resid 36 and name HN)(resid 37 and name HN) 2.5 0.7 0.4
assign (resid 37 and name HN)(resid 38 and name HN) 3.0 1.2 0.5
assign (resid 47 and name HD2#)(resid 48 and name HN) 4.0 2.2 1.0
assign (resid 48 and name HN)(resid 49 and name HN) 3.0 1.2 0.5
assign (resid 49 and name HN)(resid 50 and name HN) 2.5 0.7 0.4
assign (resid 52 and name HN)(resid 53 and name HN) 3.0 1.2 3.0
assign (resid 53 and name HN)(resid 54 and name HN) 3.0 1.2 3.0
assign (resid 57 and name HN)(resid 58 and name HN) 2.5 0.7 0.4
assign (resid 60 and name HZ2)(resid 61 and name HN) 4.0 2.2 2.0
assign (resid 61 and name HN)(resid 62 and name HN) 2.5 0.7 0.4
assign (resid 62 and name HN)(resid 63 and name HN) 2.5 0.7 0.4
assign (resid 64 and name HN)(resid 65 and name HN) 4.0 2.2 1.0
assign (resid 65 and name HN)(resid 66 and name HN) 2.5 0.7 0.4
assign (resid 66 and name HN)(resid 67 and name HN) 2.5 0.7 0.4
assign (resid 10 and name HD#)(resid 11 and name HN) 4.0 2.2 1.0

!Medium range
assign (resid 24 and name HB#)(resid 25 and name HB#) 4.0 2.2 1.0
assign (resid 14 and name hb#)(resid 17 and name hz) 3.0 1.2 0.5
assign (resid 14 and name hb#)(resid 17 and name he#) 3.0 1.2 0.5
assign (resid 14 and name ha)(resid 17 and name he#) 4.0 2.2 1.5
assign (resid 14 and name ha)(resid 17 and name hz) 4.0 2.2 1.5
assign (resid 15 and name ha)(resid 17 and name hz) 4.0 2.2 1.0
assign (resid 15 and name ha)(resid 17 and name he#) 4.0 2.2 1.0
assign (resid 18 and name HB#)(resid 21 and name HG2#) 3.0 1.2 0.8
assign (resid 18 and name HG#)(resid 21 and name HG2#) 3.0 1.2 0.8
assign (resid 22 and name HB#)(resid 25 and name HB#) 3.0 1.2 0.8
assign (resid 30 and name HG#)(resid 32 and name HG) 2.5 0.7 0.4
assign (resid 30 and name HE#)(resid 32 and name HG) 4.0 2.2 2.0
assign (resid 30 and name HE#)(resid 32 and name HD*) 4.0 2.2 1.5
assign (resid 32 and name HD*)(resid 34 and name HG2#) 4.0 2.2 3.0
assign (resid 32 and name HG)(resid 34 and name HG2#) 4.0 2.2 2.5
assign (resid 33 and name ha)(resid 38 and name hb#) 4.0 2.2 2.5
assign (resid 34 and name HB)(resid 37 and name HB#) 4.0 2.2 1.0
assign (resid 34 and name HG2#)(resid 37 and name HB#) 4.0 2.2 2.5
assign (resid 35 and name HA)(resid 38 and name HA) 3.0 1.2 0.5
assign (resid 45 and name HD1#)(resid 50 and name HB#) 3.0 1.2 0.8
assign (resid 45 and name HD1#)(resid 50 and name HD#) 3.0 1.2 0.8
assign (resid 45 and name HB#)(resid 50 and name HB#) 4.0 2.2 1.0
assign (resid 46 and name HB#)(resid 49 and name HA) 4.0 2.2 2.0
assign (resid 50 and name HB#)(resid 52 and name HG*) 3.0 1.2 0.8
assign (resid 54 and name HG1#)(resid 58 and name HD1#) 4.0 2.2 2.5
assign (resid 54 and name HG2#)(resid 58 and name HD1#) 3.0 1.2 0.8
assign (resid 55 and name HB#)(resid 58 and name HG) 4.0 2.2 2.0
assign (resid 56 and name HA)(resid 58 and name HG) 4.0 2.2 1.5
assign (resid 58 and name HD1#)(resid 60 and name HD1) 4.0 2.2 1.5
assign (resid 58 and name HD1#)(resid 61 and name HD#) 4.0 2.2 2.0
assign (resid 59 and name HA)(resid 62 and name HB#) 3.0 1.2 0.5
assign (resid 59 and name HB#)(resid 63 and name HG#) 4.0 2.2 1.0
assign (resid 60 and name HA)(resid 63 and name HB#) 4.0 2.2 1.0
assign (resid 61 and name HA)(resid 64 and name HB#) 3.0 1.2 0.5
assign (resid 61 and name HG2#)(resid 65 and name HD1#) 2.5 0.7 1.2
assign (resid 62 and name HA)(resid 65 and name HD1#) 3.0 1.2 0.8
assign (resid 62 and name HA)(resid 65 and name HB#) 4.0 2.2 1.0
assign (resid 62 and name HG#)(resid 66 and name HB#) 4.0 2.2 1.0
assign (resid 64 and name HA)(resid 67 and name HB#) 4.0 2.2 2.0
assign (resid 64 and name HD#)(resid 68 and name HB#) 4.0 2.2 2.5
assign (resid 65 and name HA)(resid 68 and name HB#) 3.0 1.2 0.8
assign (resid 65 and name HA)(resid 69 and name HD*) 4.0 2.2 1.5
assign (resid 66 and name HA)(resid 69 and name HD1#) 4.0 2.2 1.5
assign (resid 66 and name HA)(resid 69 and name HB#) 4.0 2.2 2.0
assign (resid 67 and name HB#)(resid 71 and name HD#) 4.0 2.2 1.0
assign (resid 68 and name HB#)(resid 70 and name HB#) 4.0 2.2 2.5
assign (resid 8 and name HN)(resid 11 and name HG#) 4.0 2.2 2.0
assign (resid 12 and name HB#)(resid 14 and name HN) 4.0 2.2 2.0
assign (resid 14 and name HA)(resid 16 and name HN) 4.0 2.2 2.0
assign (resid 21 and name HG*)(resid 25 and name HN) 4.0 2.2 2.5
assign (resid 22 and name HB#)(resid 24 and name HN) 4.0 2.2 2.5
assign (resid 22 and name HA)(resid 24 and name HN) 4.0 2.2 2.0
assign (resid 22 and name HN)(resid 25 and name HB#) 4.0 2.2 2.0
assign (resid 22 and name HB#)(resid 25 and name HN) 4.0 2.2 2.5
assign (resid 23 and name HA)(resid 25 and name HN) 4.0 2.2 2.0
assign (resid 24 and name HA)(resid 26 and name HN) 4.0 2.2 2.0
assign (resid 26 and name HG*)(resid 28 and name HN) 4.0 2.2 2.5
assign (resid 34 and name HB)(resid 36 and name HN) 4.0 2.2 2.0
assign (resid 34 and name HB)(resid 37 and name HN) 4.0 2.2 2.0
assign (resid 34 and name HN)(resid 39 and name HD*) 4.0 2.2 2.5
assign (resid 34 and name HN)(resid 39 and name HA) 4.0 2.2 2.0
assign (resid 35 and name HA)(resid 37 and name HN) 4.0 2.2 2.0
assign (resid 41 and name HG2#)(resid 43 and name HN) 4.0 2.2 2.5
assign (resid 45 and name HB#)(resid 50 and name HN) 4.0 2.2 2.0
assign (resid 54 and name HG2#)(resid 58 and name HN) 4.0 2.2 2.5
assign (resid 55 and name HB#)(resid 58 and name HN) 4.0 2.2 2.0
assign (resid 56 and name HA)(resid 58 and name HN) 4.0 2.2 2.0
assign (resid 57 and name HN)(resid 61 and name HG2#) 4.0 2.2 2.5
assign (resid 58 and name HB#)(resid 60 and name HN) 4.0 2.2 2.0
assign (resid 58 and name HB#)(resid 61 and name HN) 4.0 2.2 2.0
assign (resid 58 and name HN)(resid 61 and name HG2#) 4.0 2.2 2.5
assign (resid 60 and name HA)(resid 63 and name HN) 4.0 2.2 2.0
assign (resid 12 and name HN)(resid 14 and name HN) 4.0 2.2 2.0
assign (resid 18 and name HN)(resid 20 and name HN) 4.0 2.2 2.0
assign (resid 26 and name HN)(resid 28 and name HN) 4.0 2.2 2.0
assign (resid 36 and name HN)(resid 38 and name HN) 4.0 2.2 1.0
assign (resid 45 and name HN)(resid 50 and name HN) 4.0 2.2 1.0
assign (resid 50 and name HN)(resid 45 and name HN) 4.0 2.2 2.0
assign (resid 60 and name HA)(resid 63 and name HN) 4.0 2.2 2.0
assign (resid 60 and name HA)(resid 64 and name HN) 4.0 2.2 1.0
assign (resid 61 and name HA)(resid 64 and name HB#) 3.0 1.2 0.5
assign (resid 62 and name HA)(resid 65 and name HN) 4.0 2.2 1.0
assign (resid 62 and name HA)(resid 66 and name HN) 4.0 2.2 2.0
assign (resid 63 and name HA)(resid 67 and name HN) 4.0 2.2 2.0
assign (resid 63 and name HA)(resid 66 and name HN) 3.0 1.2 0.5
assign (resid 65 and name HA)(resid 68 and name HN) 4.0 2.2 1.0
assign (resid 65 and name HA)(resid 68 and name HB#) 3.0 1.2 0.5
assign (resid 25 and name HD2#)(resid 22 and name HB#) 4.0 2.2 1.5
assign (resid 25 and name HD2#)(resid 21 and name HG1#) 4.0 2.2 1.0
assign (resid 8 and name HD*)(resid 6 and name HG*) 4.0 2.2 1.0
assign (resid 61 and name HD#)(resid 64 and name HB#) 4.0 2.2 2.0
assign (resid 60 and name hd1)(resid 58 and name hb#) 4.0 2.2 2.0
assign (resid 60 and name he1)(resid 58 and name hb#) 4.0 2.2 2.0
assign (resid 60 and name he1)(resid 58 and name hd1#) 2.5 0.7 0.7
assign (resid 60 and name he1)(resid 58 and name hd2#) 3.0 1.2 0.8

!Long-range
assign (resid 12 and name HA)(resid 34 and name HG2#) 4.0 2.2 1.0
assign (resid 12 and name HB#)(resid 37 and name HB#) 4.0 2.2 1.0
assign (resid 13 and name HG#)(resid 32 and name HD1#) 4.0 2.2 1.5
assign (resid 13 and name HG#)(resid 32 and name HG) 4.0 2.2 1.0
assign (resid 13 and name HA)(resid 32 and name HD1#) 3.0 1.2 3.0
assign (resid 13 and name HG#)(resid 40 and name HB#) 2.5 0.7 0.4
assign (resid 14 and name HB#)(resid 40 and name HG#) 4.0 2.2 1.0
assign (resid 14 and name HB#)(resid 53 and name HB#) 4.0 2.2 2.0
assign (resid 17 and name HA)(resid 53 and name HB#) 3.0 1.2 0.5
assign (resid 17 and name HB#)(resid 54 and name HA) 4.0 2.2 2.0
assign (resid 17 and name HB#)(resid 55 and name HA) 3.0 1.2 0.5
assign (resid 17 and name HB#)(resid 55 and name HB#) 4.0 2.2 2.0
assign (resid 18 and name HB#)(resid 52 and name HG1#) 3.0 1.2 0.8
assign (resid 18 and name HA)(resid 55 and name HB#) 4.0 2.2 2.0
assign (resid 19 and name HA)(resid 54 and name HA) 4.0 2.2 1.0
assign (resid 19 and name HA)(resid 55 and name HB#) 3.0 1.2 0.5
assign (resid 19 and name HA)(resid 58 and name HD1#) 3.0 1.2 0.8
assign (resid 19 and name HA)(resid 58 and name HD1#) 3.0 1.2 0.8
assign (resid 21 and name HG*)(resid 54 and name HB) 4.0 2.2 1.5
assign (resid 21 and name HG1#)(resid 60 and name HZ2) 3.0 1.2 0.8
assign (resid 23 and name hd#)(resid 64 and name he#) 4.0 2.2 1.0
assign (resid 25 and name HA)(resid 45 and name HA) 4.0 2.2 1.0
assign (resid 25 and name HA)(resid 46 and name HB#) 4.0 2.2 1.0
assign (resid 25 and name HA)(resid 46 and name HD#) 4.0 2.2 1.0
assign (resid 26 and name HG1#)(resid 43 and name HA) 4.0 2.2 2.5
assign (resid 26 and name HG1#)(resid 43 and name HB#) 2.5 0.7 1.2
assign (resid 26 and name HG2#)(resid 43 and name HB#) 3.0 1.2 1.3
assign (resid 26 and name HB)(resid 43 and name HB#) 4.0 2.2 1.5
assign (resid 26 and name HA)(resid 45 and name HA) 3.0 1.2 0.5
assign (resid 27 and name HB#)(resid 46 and name HA) 4.0 2.2 1.0
assign (resid 29 and name HG)(resid 41 and name HG2#) 4.0 2.2 1.5
assign (resid 29 and name HA)(resid 43 and name HA) 3.0 1.2 0.5
assign (resid 29 and name HG)(resid 43 and name HA) 4.0 2.2 1.5
assign (resid 29 and name HG)(resid 43 and name HB#) 2.5 0.7 0.7
assign (resid 29 and name HA)(resid 43 and name HB#) 4.0 2.2 1.5
assign (resid 29 and name HG)(resid 54 and name HG1#) 4.0 2.2 1.0
assign (resid 29 and name HG)(resid 60 and name HH2) 4.0 2.2 2.0
assign (resid 29 and name HG)(resid 64 and name HE#) 4.0 2.2 1.0
assign (resid 29 and name hd1#)(resid 64 and name hd#) 4.0 2.2 1.5
assign (resid 29 and name hd1#)(resid 64 and name he#) 3.0 1.2 0.8
assign (resid 29 and name hd1#)(resid 64 and name hb#) 3.0 1.2 0.5
assign (resid 29 and name hd1#)(resid 60 and name hz3) 3.0 1.2 1.5
assign (resid 29 and name hd1#)(resid 60 and name he3) 4.0 2.2 1.5
assign (resid 31 and name hd#)(resid 65 and name hd1#) 3.0 1.2 0.8
assign (resid 31 and name hd#)(resid 65 and name hd2#) 2.5 0.7 0.7
assign (resid 33 and name HA)(resid 39 and name HD1#) 3.0 1.2 0.8
assign (resid 33 and name HA)(resid 39 and name HA) 4.0 2.2 1.0
assign (resid 33 and name HB#)(resid 39 and name HD1#) 4.0 2.2 1.5
assign (resid 40 and name HA)(resid 56 and name HD#) 3.0 1.2 0.5
assign (resid 41 and name HB)(resid 54 and name HG1#) 4.0 2.2 1.0
assign (resid 41 and name HB)(resid 54 and name HB) 4.0 2.2 1.0
assign (resid 41 and name HB)(resid 56 and name HB#) 4.0 2.2 1.0
assign (resid 41 and name HG2#)(resid 61 and name HG1#) 4.0 2.2 1.5
assign (resid 41 and name hd#)(resid 61 and name hd#) 3.0 1.2 1.3
assign (resid 41 and name hd#)(resid 61 and name hg2#) 3.0 1.2 1.3
assign (resid 42 and name HG1#)(resid 53 and name HA) 4.0 2.2 1.5
assign (resid 42 and name HG2#)(resid 53 and name HA) 4.0 2.2 1.5
assign (resid 42 and name HA)(resid 53 and name HA) 2.5 0.7 0.2
assign (resid 43 and name HB#)(resid 52 and name HG*) 3.0 1.2 1.8
assign (resid 43 and name HB#)(resid 54 and name HG1#) 3.0 1.2 0.8
assign (resid 43 and name HB#)(resid 54 and name HB) 4.0 2.2 2.5
assign (resid 44 and name HA)(resid 51 and name HA) 3.0 1.2 0.5
assign (resid 44 and name HD#)(resid 51 and name HA) 4.0 2.2 1.0
assign (resid 45 and name HD1#)(resid 52 and name HG2#) 3.0 1.2 1.3
assign (resid 45 and name HD2#)(resid 52 and name HG2#) 3.0 1.2 1.3
assign (resid 45 and name HD*)(resid 52 and name HA) 4.0 2.2 2.0
assign (resid 54 and name HG2#)(resid 60 and name HZ2) 4.0 2.2 2.5
assign (resid 54 and name HG2#)(resid 61 and name HG1#) 4.0 2.2 1.0
assign (resid 13 and name HD#)(resid 34 and name HN) 4.0 2.2 2.0
assign (resid 17 and name HB#)(resid 55 and name HN) 4.0 2.2 2.0
assign (resid 18 and name HB#)(resid 53 and name HN) 4.0 2.2 2.0
assign (resid 18 and name HN)(resid 54 and name HA) 4.0 2.2 2.0
assign (resid 19 and name HA)(resid 55 and name HN) 4.0 2.2 2.0
assign (resid 21 and name HG*)(resid 53 and name HN) 4.0 2.2 2.5
assign (resid 21 and name HN)(resid 58 and name HD*) 4.0 2.2 2.5
assign (resid 25 and name hd2#)(resid 45 and name hd1#) 3.0 1.2 0.8
assign (resid 26 and name HA)(resid 46 and name HN) 4.0 2.2 2.0
assign (resid 27 and name HN)(resid 45 and name HA) 4.0 2.2 2.0
assign (resid 29 and name hn)(resid 64 and name he#) 4.0 2.2 1.0
assign (resid 30 and name HN)(resid 43 and name HA) 4.0 2.2 2.0
assign (resid 41 and name HN)(resid 54 and name HG1#) 4.0 2.2 2.0
assign (resid 41 and name HN)(resid 56 and name HB#) 4.0 2.2 2.0
assign (resid 42 and name HA)(resid 54 and name HN) 4.0 2.2 2.0
assign (resid 43 and name HB#)(resid 52 and name HN) 4.0 2.2 2.5
assign (resid 43 and name HN)(resid 53 and name HA) 4.0 2.2 2.0
assign (resid 45 and name HN)(resid 51 and name HA) 4.0 2.2 2.0
assign (resid 45 and name HN)(resid 52 and name HG*) 4.0 2.2 2.5
assign (resid 18 and name HN)(resid 53 and name HN) 2.5 0.7 3.5
assign (resid 28 and name HN)(resid 44 and name HN) 4.0 2.2 2.0
assign (resid 30 and name HN)(resid 42 and name HN) 3.0 1.2 0.5
assign (resid 30 and name HN)(resid 43 and name HN) 4.0 2.2 2.0
assign (resid 32 and name HN)(resid 40 and name HN) 4.0 2.2 1.0
assign (resid 43 and name HN)(resid 52 and name HN) 3.0 1.2 3.0
assign (resid 31 and name HA)(resid 42 and name HN) 4.0 2.2 1.0
assign (resid 29 and name HA)(resid 43 and name HA) 4.0 2.2 1.0
assign (resid 43 and name HA)(resid 29 and name HA) 4.0 2.2 1.0
assign (resid 26 and name HA)(resid 45 and name HA) 4.0 2.2 2.0
assign (resid 26 and name HA)(resid 46 and name HN) 4.0 2.2 2.0
assign (resid 41 and name HA)(resid 32 and name HN) 4.0 2.2 1.0
assign (resid 42 and name HA)(resid 53 and name HA) 4.0 2.2 1.0
assign (resid 53 and name HA)(resid 42 and name HA) 4.0 2.2 2.0
assign (resid 42 and name HA)(resid 54 and name HN) 4.0 2.2 2.0
assign (resid 45 and name HA)(resid 27 and name HN) 4.0 2.2 2.0
assign (resid 32 and name HN)(resid 40 and name HN) 4.0 2.2 2.0
assign (resid 45 and name HN)(resid 51 and name HA) 4.0 2.2 2.0
assign (resid 52 and name HN)(resid 43 and name HN) 4.0 2.2 1.0
assign (resid 25 and name HD2#)(resid 45 and name HD*) 4.0 2.2 1.0
assign (resid 64 and name HE#)(resid 28 and name HA) 4.0 2.2 1.0
assign (resid 41 and name HD#)(resid 56 and name HA) 3.0 1.2 0.8
assign (resid 41 and name HD#)(resid 56 and name HB#) 4.0 2.2 1.0
assign (resid 21 and name HG1#)(resid 60 and name HH2) 4.0 2.2 1.0
assign (resid 43 and name HB#)(resid 52 and name HG#) 3.0 1.2 1.3
assign (resid 43 and name HB#)(resid 52 and name HB) 4.0 2.2 2.0
assign (resid 54 and name HD#)(resid 60 and name HH2) 4.0 2.2 2.0
assign (resid 54 and name HD#)(resid 21 and name HB) 4.0 2.2 1.0
assign (resid 54 and name HD#)(resid 43 and name HB#) 3.0 1.2 0.8
assign (resid 61 and name HD#)(resid 54 and name HD#) 4.0 2.2 1.0
assign (resid 60 and name he1)(resid 22 and name ha) 3.0 1.2 0.5
assign (resid 60 and name he1)(resid 21 and name hb) 4.0 2.2 2.0
assign (resid 60 and name he1)(resid 22 and name hb#) 4.0 2.2 2.5
assign (resid 60 and name he1)(resid 21 and name hg*) 3.0 1.2 1.3

!Intraresidue
assign (resid 5 and name HD#)(resid 5 and name HB#) 2.5 0.7 0.2
assign (resid 6 and name HG*)(resid 6 and name HA) 3.0 1.2 0.8
assign (resid 10 and name HB#)(resid 10 and name HD#) 2.5 0.7 0.2
assign (resid 10 and name HA)(resid 10 and name HD#) 3.0 1.2 0.5
assign (resid 11 and name HD#)(resid 11 and name HB#) 3.0 1.2 0.5
assign (resid 11 and name HA)(resid 11 and name HG#) 2.5 0.7 0.2
assign (resid 11 and name HA)(resid 11 and name HD#) 4.0 2.2 1.0
assign (resid 13 and name HD#)(resid 13 and name HB#) 3.0 1.2 0.5
assign (resid 13 and name HG#)(resid 13 and name HA) 3.0 1.2 0.5
assign (resid 13 and name HD#)(resid 13 and name HA) 4.0 2.2 1.0
assign (resid 15 and name HD#)(resid 15 and name HB#) 3.0 1.2 0.5
assign (resid 15 and name HA)(resid 15 and name HG#) 4.0 2.2 1.0
assign (resid 15 and name HD#)(resid 15 and name HA) 4.0 2.2 1.0
assign (resid 18 and name HA)(resid 18 and name HG#) 4.0 2.2 1.0
assign (resid 21 and name HG*)(resid 21 and name HA) 2.5 0.7 0.7
assign (resid 23 and name HD#)(resid 23 and name HB#) 3.0 1.2 0.5
assign (resid 23 and name HA)(resid 23 and name HG#) 4.0 2.2 1.0
assign (resid 23 and name HA)(resid 23 and name HD#) 4.0 2.2 1.0
assign (resid 26 and name HA)(resid 26 and name HG*) 2.5 0.7 0.7
assign (resid 29 and name HA)(resid 29 and name HG) 3.0 1.2 0.5
assign (resid 31 and name HG2#)(resid 31 and name HA) 3.0 1.2 0.8
assign (resid 32 and name HA)(resid 32 and name HG) 3.0 1.2 0.5
assign (resid 32 and name HA)(resid 32 and name HD*) 2.5 0.7 0.7
assign (resid 34 and name HA)(resid 34 and name HG2#) 2.5 0.7 0.7
assign (resid 35 and name HA)(resid 35 and name HG#) 4.0 2.2 1.0
assign (resid 39 and name HA)(resid 39 and name HD*) 2.5 0.7 0.7
assign (resid 39 and name HD*)(resid 39 and name HB#) 2.5 0.7 0.7
assign (resid 40 and name HA)(resid 40 and name HG#) 3.0 1.2 0.5
assign (resid 41 and name HG2#)(resid 41 and name HA) 2.5 0.7 0.7
assign (resid 42 and name HA)(resid 42 and name HG*) 2.5 0.7 0.7
assign (resid 44 and name HB#)(resid 44 and name HD#) 3.0 1.2 0.5
assign (resid 44 and name HD#)(resid 44 and name HA) 4.0 2.2 1.0
assign (resid 45 and name HA)(resid 45 and name HG) 4.0 2.2 1.0
assign (resid 45 and name HB#)(resid 45 and name HD*) 2.5 0.7 0.7
assign (resid 45 and name HA)(resid 45 and name HD*) 2.5 0.7 0.7
assign (resid 46 and name HE#)(resid 46 and name HG#) 3.0 1.2 0.5
assign (resid 46 and name HA)(resid 46 and name HE#) 4.0 2.2 1.0
assign (resid 46 and name HD#)(resid 46 and name HA) 4.0 2.2 1.0
assign (resid 46 and name HG#)(resid 46 and name HA) 3.0 1.2 0.5
assign (resid 50 and name HD#)(resid 50 and name HB#) 3.0 1.2 0.5
assign (resid 50 and name HA)(resid 50 and name HG#) 3.0 1.2 0.5
assign (resid 51 and name HA)(resid 51 and name HG#) 3.0 1.2 0.5
assign (resid 52 and name HA)(resid 52 and name HG2#) 2.5 0.7 0.7
assign (resid 54 and name HA)(resid 54 and name HG1#) 4.0 2.2 1.0
assign (resid 54 and name HA)(resid 54 and name HG2#) 2.5 0.7 0.7
assign (resid 57 and name HA)(resid 57 and name HG#) 3.0 1.2 0.5
assign (resid 57 and name HE#)(resid 57 and name HG#) 3.0 1.2 0.5
assign (resid 57 and name HB#)(resid 57 and name HE#) 4.0 2.2 1.0
assign (resid 57 and name HD#)(resid 57 and name HA) 4.0 2.2 1.0
assign (resid 58 and name HA)(resid 58 and name HG) 4.0 2.2 1.0
assign (resid 58 and name HA)(resid 58 and name HD*) 2.5 0.7 0.7
assign (resid 58 and name HD*)(resid 58 and name HB#) 2.5 0.7 0.7
assign (resid 59 and name HD#)(resid 59 and name HB#) 2.5 0.7 0.2
assign (resid 59 and name HA)(resid 59 and name HD#) 4.0 2.2 1.0
assign (resid 59 and name HA)(resid 59 and name HG#) 3.0 1.2 0.5
assign (resid 59 and name HG#)(resid 59 and name HE#) 3.0 1.2 0.5
assign (resid 60 and name HH2)(resid 60 and name HZ2) 2.5 0.7 0.2
assign (resid 60 and name HA)(resid 60 and name HD1) 4.0 2.2 1.0
assign (resid 60 and name HB#)(resid 60 and name HD1) 3.0 1.2 0.5
assign (resid 61 and name HG2#)(resid 61 and name HA) 3.0 1.2 0.8
assign (resid 61 and name HD#)(resid 61 and name HA) 3.0 1.2 1.0
assign (resid 62 and name HG#)(resid 62 and name HA) 2.5 0.7 0.2
assign (resid 63 and name HG#)(resid 63 and name HA) 3.0 1.2 0.5
assign (resid 64 and name HB#)(resid 64 and name HD#) 2.5 0.7 0.2
assign (resid 64 and name HA)(resid 64 and name HD#) 3.0 1.2 0.5
assign (resid 64 and name HB#)(resid 64 and name HE#) 4.0 2.2 1.0
assign (resid 65 and name HB#)(resid 65 and name HD*) 2.5 0.7 0.7
assign (resid 65 and name HA)(resid 65 and name HD*) 2.5 0.7 0.7
assign (resid 65 and name HG)(resid 65 and name HA) 4.0 2.2 2.0
assign (resid 66 and name HA)(resid 66 and name HG#) 3.0 1.2 0.5
assign (resid 67 and name HA)(resid 67 and name HD#) 4.0 2.2 1.0
assign (resid 67 and name HA)(resid 67 and name HG#) 4.0 2.2 1.0
assign (resid 69 and name HD*)(resid 69 and name HB#) 3.0 1.2 0.8
assign (resid 69 and name HD*)(resid 69 and name HA) 2.5 0.7 0.7
assign (resid 71 and name HD#)(resid 71 and name HB#) 2.5 0.7 0.2
assign (resid 6 and name HB)(resid 6 and name HN) 4.0 2.2 2.0
assign (resid 7 and name HB#)(resid 7 and name HN) 4.0 2.2 2.0
assign (resid 8 and name HB#)(resid 8 and name HN) 4.0 2.2 2.0
assign (resid 9 and name HB#)(resid 9 and name HN) 4.0 2.2 2.0
assign (resid 10 and name HD#)(resid 10 and name HN) 4.0 2.2 2.0
assign (resid 10 and name HB#)(resid 10 and name HN) 4.0 2.2 2.0
assign (resid 11 and name HB#)(resid 11 and name HN) 4.0 2.2 2.0
assign (resid 11 and name HG#)(resid 11 and name HN) 4.0 2.2 2.0
assign (resid 12 and name HB#)(resid 12 and name HN) 4.0 2.2 2.0
assign (resid 14 and name HB#)(resid 14 and name HN) 4.0 2.2 2.0
assign (resid 15 and name HB#)(resid 15 and name HN) 4.0 2.2 2.0
assign (resid 16 and name HB#)(resid 16 and name HN) 4.0 2.2 2.0
assign (resid 18 and name HB#)(resid 18 and name HN) 4.0 2.2 2.0
assign (resid 18 and name HG#)(resid 18 and name HN) 4.0 2.2 2.0
assign (resid 19 and name HB#)(resid 19 and name HN) 4.0 2.2 2.0
assign (resid 21 and name HG*)(resid 21 and name HN) 4.0 2.2 2.5
assign (resid 21 and name HB)(resid 21 and name HN) 4.0 2.2 2.0
assign (resid 22 and name HB#)(resid 22 and name HN) 4.0 2.2 2.5
assign (resid 23 and name HB#)(resid 23 and name HN) 4.0 2.2 2.0
assign (resid 23 and name HG#)(resid 23 and name HN) 4.0 2.2 2.0
assign (resid 24 and name HB#)(resid 24 and name HN) 4.0 2.2 2.5
assign (resid 25 and name HB#)(resid 25 and name HN) 4.0 2.2 2.0
assign (resid 26 and name HG*)(resid 26 and name HN) 4.0 2.2 2.5
assign (resid 26 and name HB)(resid 26 and name HN) 4.0 2.2 2.0
assign (resid 27 and name HB#)(resid 27 and name HN) 4.0 2.2 2.0
assign (resid 30 and name HB#)(resid 30 and name HN) 4.0 2.2 2.0
assign (resid 31 and name HB)(resid 31 and name HN) 4.0 2.2 2.0
assign (resid 32 and name HD*)(resid 32 and name HN) 4.0 2.2 2.5
assign (resid 32 and name HB#)(resid 32 and name HN) 4.0 2.2 2.0
assign (resid 33 and name HB#)(resid 33 and name HN) 4.0 2.2 2.0
assign (resid 34 and name HB)(resid 34 and name HN) 4.0 2.2 2.0
assign (resid 34 and name HG2#)(resid 34 and name HN) 4.0 2.2 2.5
assign (resid 36 and name HB#)(resid 36 and name HN) 4.0 2.2 2.0
assign (resid 37 and name HB#)(resid 37 and name HN) 4.0 2.2 2.0
assign (resid 38 and name HB#)(resid 38 and name HN) 4.0 2.2 2.5
assign (resid 39 and name HD*)(resid 39 and name HN) 4.0 2.2 2.5
assign (resid 39 and name HB#)(resid 39 and name HN) 4.0 2.2 2.0
assign (resid 40 and name HB#)(resid 40 and name HN) 4.0 2.2 2.0
assign (resid 40 and name HG#)(resid 40 and name HN) 4.0 2.2 2.0
assign (resid 41 and name HG2#)(resid 41 and name HN) 4.0 2.2 2.5
assign (resid 41 and name HB)(resid 41 and name HN) 4.0 2.2 2.0
assign (resid 42 and name HB)(resid 42 and name HN) 4.0 2.2 2.0
assign (resid 43 and name HB#)(resid 43 and name HN) 4.0 2.2 2.5
assign (resid 44 and name HB#)(resid 44 and name HN) 4.0 2.2 2.0
assign (resid 45 and name HG)(resid 45 and name HN) 4.0 2.2 2.0
assign (resid 45 and name HD*)(resid 45 and name HN) 4.0 2.2 2.5
assign (resid 45 and name HB#)(resid 45 and name HN) 4.0 2.2 2.0
assign (resid 46 and name HB#)(resid 46 and name HN) 4.0 2.2 2.0
assign (resid 46 and name HD#)(resid 46 and name HN) 4.0 2.2 2.0
assign (resid 46 and name HG#)(resid 46 and name HN) 4.0 2.2 2.0
assign (resid 47 and name HB#)(resid 47 and name HN) 4.0 2.2 2.0
assign (resid 49 and name HB#)(resid 49 and name HN) 4.0 2.2 2.0
assign (resid 50 and name HG#)(resid 50 and name HN) 4.0 2.2 2.0
assign (resid 50 and name HB#)(resid 50 and name HN) 4.0 2.2 2.0
assign (resid 50 and name HD#)(resid 50 and name HN) 4.0 2.2 2.0
assign (resid 51 and name HB#)(resid 51 and name HN) 4.0 2.2 2.0
assign (resid 51 and name HG#)(resid 51 and name HN) 4.0 2.2 2.0
assign (resid 52 and name HG*)(resid 52 and name HN) 4.0 2.2 2.5
assign (resid 53 and name HB#)(resid 53 and name HN) 4.0 2.2 2.0
assign (resid 54 and name HG1#)(resid 54 and name HN) 4.0 2.2 2.0
assign (resid 54 and name HG2#)(resid 54 and name HN) 4.0 2.2 2.5
assign (resid 54 and name HB)(resid 54 and name HN) 4.0 2.2 2.0
assign (resid 55 and name HB#)(resid 55 and name HN) 4.0 2.2 2.0
assign (resid 57 and name HD#)(resid 57 and name HN) 4.0 2.2 2.0
assign (resid 57 and name HG#)(resid 57 and name HN) 4.0 2.2 2.0
assign (resid 57 and name HB#)(resid 57 and name HN) 4.0 2.2 2.0
assign (resid 58 and name HD*)(resid 58 and name HN) 4.0 2.2 2.5
assign (resid 58 and name HG)(resid 58 and name HN) 4.0 2.2 2.0
assign (resid 58 and name HB#)(resid 58 and name HN) 4.0 2.2 2.0
assign (resid 59 and name HG#)(resid 59 and name HN) 4.0 2.2 2.0
assign (resid 59 and name HD#)(resid 59 and name HN) 4.0 2.2 2.0
assign (resid 59 and name HB#)(resid 59 and name HN) 4.0 2.2 2.0
assign (resid 60 and name HB#)(resid 60 and name HN) 4.0 2.2 2.0
assign (resid 60 and name HD1)(resid 60 and name HN) 4.0 2.2 2.0
assign (resid 61 and name HB)(resid 61 and name HN) 4.0 2.2 2.0
assign (resid 61 and name HG2#)(resid 61 and name HN) 4.0 2.2 2.5
assign (resid 61 and name HG1#)(resid 61 and name HN) 4.0 2.2 2.0
assign (resid 62 and name HB#)(resid 62 and name HN) 4.0 2.2 2.0
assign (resid 62 and name HG#)(resid 62 and name HN) 4.0 2.2 2.0
assign (resid 63 and name HB#)(resid 63 and name HN) 4.0 2.2 2.0
assign (resid 63 and name HG#)(resid 63 and name HN) 4.0 2.2 2.0
assign (resid 64 and name HB#)(resid 64 and name HN) 4.0 2.2 2.0
assign (resid 65 and name HD*)(resid 65 and name HN) 4.0 2.2 2.5
assign (resid 65 and name HG)(resid 65 and name HN) 4.0 2.2 2.0
assign (resid 65 and name HB#)(resid 65 and name HN) 4.0 2.2 2.0
assign (resid 66 and name HB#)(resid 66 and name HN) 4.0 2.2 2.0
assign (resid 66 and name HG#)(resid 66 and name HN) 4.0 2.2 2.0
assign (resid 67 and name HB#)(resid 67 and name HN) 4.0 2.2 2.0
assign (resid 67 and name HG#)(resid 67 and name HN) 4.0 2.2 2.0
assign (resid 68 and name HB#)(resid 68 and name HN) 4.0 2.2 2.5
assign (resid 69 and name HD*)(resid 69 and name HN) 4.0 2.2 2.5
assign (resid 69 and name HB#)(resid 69 and name HN) 4.0 2.2 2.0
assign (resid 70 and name HB#)(resid 70 and name HN) 4.0 2.2 2.0
assign (resid 71 and name HB#)(resid 71 and name HN) 4.0 2.2 2.0
assign (resid 25 and name HD2#)(resid 25 and name HA) 4.0 2.2 1.0
assign (resid 41 and name HD#)(resid 41 and name HA) 4.0 2.2 1.0
assign (resid 54 and name HD#)(resid 54 and name HB) 4.0 2.2 1.0
assign (resid 61 and name HD#)(resid 61 and name HA) 3.0 1.2 1.0


B. Distances for H-bond restraints

assign (resid 53 and name o)
       (resid 18 and name n) 3.0 0.7 0.6
assign (resid 53 and name o)
       (resid 18 and name hn) 2.0 0.7 0.6

assign (resid 18 and name o)
       (resid 55 and name n) 3.0 0.7 0.6
assign (resid 18 and name o)
       (resid 55 and name hn) 2.0 0.7 0.6

assign (resid 25 and name o)
       (resid 46 and name n) 3.0 0.7 0.3
assign (resid 25 and name o)
       (resid 46 and name hn) 2.0 0.7 0.3

assign (resid 44 and name o)
       (resid 27 and name n) 3.0 0.7 0.5
assign (resid 44 and name o)
       (resid 27 and name hn) 2.0 0.7 0.5


assign (resid 28 and name o)
       (resid 44 and name n) 3.0 0.7 0.8
assign (resid 28 and name o)
       (resid 44 and name hn) 2.0 0.7 0.8


assign (resid 22 and name o)
       (resid 25 and name n) 3.0 0.7 0.3
assign (resid 22 and name o)
       (resid 25 and name hn) 2.0 0.7 0.3

assign (resid 23 and name o)
       (resid 26 and name n) 3.0 0.7 0.3
assign (resid 23 and name o)
       (resid 26 and name hn) 2.0 0.7 0.3

assign (resid 42 and name o)
       (resid 30 and name n) 3.0 0.7 0.3
assign (resid 42 and name o)
       (resid 30 and name hn) 2.0 0.7 0.3

assign (resid 30 and name o)
       (resid 42 and name n) 3.0 0.7 0.3
assign (resid 30 and name o)
       (resid 42 and name hn) 2.0 0.7 0.3

assign (resid 32 and name o)
       (resid 40 and name n) 3.0 0.7 0.3
assign (resid 32 and name o)
       (resid 40 and name hn) 2.0 0.7 0.3

assign (resid 38 and name o)
       (resid 34 and name n) 3.0 0.7 0.5
assign (resid 38 and name o)
       (resid 34 and name hn) 2.0 0.7 0.5

assign (resid 34 and name o)
       (resid 38 and name n) 3.0 0.7 0.5
assign (resid 34 and name o)
       (resid 38 and name hn) 2.0 0.7 0.5

assign (resid 34 and name o)
       (resid 37 and name n) 3.0 0.7 0.5
assign (resid 34 and name o)
       (resid 37 and name hn) 2.0 0.7 0.5

assign (resid 41 and name o)
       (resid 54 and name n) 3.0 0.7 0.3
assign (resid 41 and name o)
       (resid 54 and name hn) 2.0 0.7 0.3

assign (resid 52 and name o)
       (resid 43 and name n) 3.0 0.7 0.3
assign (resid 52 and name o)
       (resid 43 and name hn) 2.0 0.7 0.3

assign (resid 43 and name o)
       (resid 52 and name n) 3.0 0.7 0.3
assign (resid 43 and name o)
       (resid 52 and name hn) 2.0 0.7 0.3

assign (resid 45 and name o)
       (resid 50 and name n) 3.0 0.7 0.9
assign (resid 45 and name o)
       (resid 50 and name hn) 2.0 0.7 0.9

assign (resid 50 and name o)
       (resid 45 and name n) 3.0 0.7 0.3
assign (resid 50 and name o)
       (resid 45 and name hn) 2.0 0.7 0.3

assign (resid 25 and name o)
       (resid 46 and name n) 3.0 0.7 0.3
assign (resid 25 and name o)
       (resid 46 and name hn) 2.0 0.7 0.3

assign (resid 44 and name o)
       (resid 27 and name n) 3.0 0.7 0.5
assign (resid 44 and name o)
       (resid 27 and name hn) 2.0 0.7 0.5

assign (resid 55 and name o)
       (resid 58 and name n) 3.0 0.7 0.5
assign (resid 55 and name o)
       (resid 58 and name hn) 2.0 0.7 0.5


assign (resid 58 and name o)
       ((resid 61 or resid 62) and name n) 3.0 0.7 0.3
assign (resid 58 and name o)
       ((resid 61 or resid 62) and name hn) 2.0 0.7 0.3

assign (resid 59 and name o)
       (resid 63 and name n) 3.0 0.7 0.5
assign (resid 59 and name o)
       (resid 63 and name hn) 2.0 0.7 0.5

assign (resid 60 and name o)
       (resid 64 and name n) 3.0 0.7 0.3
assign (resid 60 and name o)
       (resid 64 and name hn) 2.0 0.7 0.3

assign (resid 61 and name o)
       (resid 65 and name n) 3.0 0.7 0.3
assign (resid 61 and name o)
       (resid 65 and name hn) 2.0 0.7 0.3



assign (resid 62 and name o)
       (resid 66 and name n) 3.0 0.7 0.3
assign (resid 62 and name o)
       (resid 66 and name hn) 2.0 0.7 0.3



C. TORSION ANGLE RESTRAINTS

!!PHI
!! S1
!! D2 
assign (resid   1 and name  C) (resid   2 and name  N)
       (resid   2 and name CA) (resid   2 and name  C)   1 -90.0 85.00  2
!! G3 
assign (resid   2 and name  C) (resid   3 and name  N)
       (resid   3 and name CA) (resid   3 and name  C)   1 -90.0 85.00  2
!! K4
assign (resid   3 and name  C) (resid   4 and name  N)
       (resid   4 and name CA) (resid   4 and name  C)   1 -90.0 85.00  2
!! P5
assign (resid   4 and name  C) (resid   5 and name  N)
       (resid   5 and name CA) (resid   5 and name  C)   1 -90.0 85.000  2
!! V6 
assign (resid   5 and name  C) (resid   6 and name  N)
       (resid   6 and name CA) (resid   6 and name  C)   1 -90.0 85.000  2
!! S7
assign (resid   6 and name  C) (resid   7 and name  N)
       (resid   7 and name CA) (resid   7 and name  C)   1 -90.0 85.00  2
!! L8 
assign (resid   7 and name  C) (resid   8 and name  N)
       (resid   8 and name CA) (resid   8 and name  C)   1 -90.0 85.00  2
!! S9 
assign (resid   8 and name  C) (resid   9 and name  N)
       (resid   9 and name CA) (resid   9 and name  C)   1 -90.0 85.00  2
!! Y10
assign (resid   9 and name  C) (resid  10 and name  N)
       (resid  10 and name CA) (resid  10 and name  C)   1 -80.00 30.0  2
!! R11 
assign (resid   10 and name  C) (resid  11 and name  N)
       (resid  11 and name CA) (resid  11 and name  C)   1 -100.00 15.0  2
!! c12
assign (resid  11 and name  C) (resid  12 and name  N)
       (resid  12 and name CA) (resid  12 and name  C)   1 -80.00 20.0  2
!! P13
assign (resid  12 and name  C) (resid  13 and name  N)
       (resid  13 and name CA) (resid  13 and name  C)   1 -50.0 20.0  2
!! c14
assign (resid  13 and name  C) (resid  14 and name  N)
       (resid  14 and name CA) (resid  14 and name  C)   1 -130.00 30.0  2
!! R15 
assign (resid  14 and name  C) (resid  15 and name  N)
       (resid  15 and name CA) (resid  15 and name  C)   1 -100.00 30.0  2
!! F16
assign (resid  15 and name  C) (resid  16 and name  N)
       (resid  16 and name CA) (resid  16 and name  C)   1 -120.0 20.0 2 
!! F17
assign (resid  16 and name  C) (resid  17 and name  N)
       (resid  17 and name CA) (resid  17 and name  C)   1 -105.00 20.00  2
!! E18
assign (resid  17 and name  C) (resid  18 and name  N)
       (resid  18 and name CA) (resid  18 and name  C)   1 -100.00 20.00  2
!! S19
assign (resid  18 and name  C) (resid  19 and name  N)
       (resid  19 and name CA) (resid  19 and name  C)   1 -100.00 20.00  2
!! H20
assign (resid  19 and name  C) (resid  20 and name  N)
       (resid  20 and name CA) (resid  20 and name  C)   1 -90.00 35.0  2
!! V21
assign (resid  20 and name  C) (resid  21 and name  N)
       (resid  21 and name CA) (resid  21 and name  C)   1 -130.00 20.00  2
!! A22
assign (resid  21 and name  C) (resid  22 and name  N)
       (resid  22 and name CA) (resid  22 and name  C)   1 -105.0 30.0  2
!! R23
assign (resid  22 and name  C) (resid  23 and name  N)
       (resid  23 and name CA) (resid  23 and name  C)   1 -60.00 20.00  2
!! A24
assign (resid  23 and name  C) (resid  24 and name  N)
       (resid  24 and name CA) (resid  24 and name  C)   1 -65.0 20.00  2
!! N25
assign (resid  24 and name  C) (resid  25 and name  N)
       (resid  25 and name CA) (resid  25 and name  C)   1 -100.00 30.00  2
!! V26
assign (resid  25 and name  C) (resid  26 and name  N)
       (resid  26 and name CA) (resid  26 and name  C)   1 -95.0 20.0  2
!! K27
assign (resid  26 and name  C) (resid  27 and name  N)
       (resid  27 and name CA) (resid  27 and name  C)   1 -105.0 30.00  2
!! H28
assign (resid  27 and name  C) (resid  28 and name  N)
       (resid  28 and name CA) (resid  28 and name  C)   1 -150.00 20.0  2
!! L29
assign (resid  28 and name  C) (resid  29 and name  N)
       (resid  29 and name CA) (resid  29 and name  C)   1 -120.00 30.0  2
!! K30
assign (resid  29 and name  C) (resid  30 and name  N)
       (resid  30 and name CA) (resid  30 and name  C)   1 -120.00 20.00  2
!! I31
assign (resid  30 and name  C) (resid  31 and name  N)
       (resid  31 and name CA) (resid  31 and name  C)   1 -106.00 20.00    2
!! L32
assign (resid  31 and name  C) (resid  32 and name  N)
       (resid  32 and name CA) (resid  32 and name  C)   1 -140.00 20.00  2
!! N33
assign (resid  32 and name  C) (resid  33 and name  N)
       (resid  33 and name CA) (resid  33 and name  C)   1 -110.00 20.00 2
!! T34
assign (resid  33 and name  C) (resid  34 and name  N)
       (resid  34 and name CA) (resid  34 and name  C)   1 -110.00 20.00 2
!! P35
assign (resid  34 and name  C) (resid  35 and name  N)
       (resid  35 and name CA) (resid  35 and name  C)   1 -70.00 20.0  2
!! N36 
assign (resid  35 and name  C) (resid  36 and name  N)
       (resid  36 and name CA) (resid  36 and name  C)   1 -80.00 30.0  2
!! c37
assign (resid  36 and name  C) (resid  37 and name  N)
      (resid  37 and name CA) (resid  37 and name  C)   1 -130.00 25.00  2
!! A38 
!! L39
assign (resid  38 and name  C) (resid  39 and name  N)
       (resid  39 and name CA) (resid  39 and name  C)   1 -90.00 30.00  2
!! Q40
assign (resid  39 and name  C) (resid  40 and name  N)
       (resid  40 and name CA) (resid  40 and name  C)   1 -135.00 30.00  2
!! I41
assign (resid  40 and name  C) (resid  41 and name  N)
       (resid  41 and name CA) (resid  41 and name  C)   1 -110.00 20.00  2
!! V42
assign (resid  41 and name  C) (resid  42 and name  N)
       (resid  42 and name CA) (resid  42 and name  C)   1 -115.00 20.00  2
!! A43
assign (resid  42 and name  C) (resid  43 and name  N)
       (resid  43 and name CA) (resid  43 and name  C)   1 -130.00 50.00  2
!! R44
assign (resid  43 and name  C) (resid  44 and name  N)
       (resid  44 and name CA) (resid  44 and name  C)   1 -100.00 20.00 2
!! L45
assign (resid  44 and name  C) (resid  45 and name  N)
       (resid  45 and name CA) (resid  45 and name  C)   1 -78.00 30.00  2
!! K46
assign (resid  45 and name  C) (resid  46 and name  N)
       (resid  46 and name CA) (resid  46 and name  C)   1 -60.00 20.00  2
!! N47
assign (resid  46 and name  C) (resid  47 and name  N)
       (resid  47 and name CA) (resid  47 and name  C)   1 -65.00 20.00  2
!! N48
assign (resid  47 and name  C) (resid  48 and name  N)
       (resid  48 and name CA) (resid  48 and name  C)   1 -90.00 20.00  2
!! N49 
! none before
! none before
assign (resid  48 and name  C) (resid  49 and name  N)
       (resid  49 and name CA) (resid  49 and name  C)   1 60.00 30.00  2
!! R50
assign (resid  49 and name  C) (resid  50 and name  N)
       (resid  50 and name CA) (resid  50 and name  C)   1 -95.00 30.0  2
!! Q51
assign (resid  50 and name  C) (resid  51 and name  N)
       (resid  51 and name CA) (resid  51 and name  C)   1 -100.00 30.00  2
!! V52
assign (resid  51 and name  C) (resid  52 and name  N)
       (resid  52 and name CA) (resid  52 and name  C)   1 -110.00 20.00  2
!! c53
assign (resid  52 and name  C) (resid  53 and name  N)
       (resid  53 and name CA) (resid  53 and name  C)   1 -105.00 40.00  2
!! I54
assign (resid  53 and name  C) (resid  54 and name  N)
       (resid  54 and name CA) (resid  54 and name  C)   1 -120.00 30.00  2
!! D55
assign (resid  54 and name  C) (resid  55 and name  N)
       (resid  55 and name CA) (resid  55 and name  C)   1 -95.00 40.00  2
!! P56
assign (resid  55 and name  C) (resid  56 and name  N)
       (resid  56 and name CA) (resid  56 and name  C)   1 -60.00 20.00  2
!! K57
assign (resid  56 and name  C) (resid  57 and name  N)
       (resid  57 and name CA) (resid  57 and name  C)   1 -85.00 40.00  2
!! L58
assign (resid  57 and name  C) (resid  58 and name  N)
       (resid  58 and name CA) (resid  58 and name  C)   1 -65.00 30.00 2
!! K59 
assign (resid  58 and name  C) (resid  59 and name  N)
       (resid  59 and name CA) (resid  59 and name  C)   1 -70.00 30.00 2
!! W60
assign (resid  59 and name  C) (resid  60 and name  N)
       (resid  60 and name CA) (resid  60 and name  C)   1 -60.00 20.00  2
!! I61
assign (resid  60 and name  C) (resid  61 and name  N)
       (resid  61 and name CA) (resid  61 and name  C)   1 -60.00 20.00  2
!! Q62
assign (resid  61 and name  C) (resid  62 and name  N)
       (resid  62 and name CA) (resid  62 and name  C)   1 -60.00 20.00  2
!! E63
assign (resid  62 and name  C) (resid  63 and name  N)
       (resid  63 and name CA) (resid  63 and name  C)   1 -60.00 20.00  2
!! Y64
assign (resid  63 and name  C) (resid  64 and name  N)
       (resid  64 and name CA) (resid  64 and name  C)   1 -60.00 20.00  2
!! L65
assign (resid  64 and name  C) (resid  65 and name  N)
       (resid  65 and name CA) (resid  65 and name  C)   1 -60.00 20.00 2
!! E66
assign (resid  65 and name  C) (resid  66 and name  N)
       (resid  66 and name CA) (resid  66 and name  C)   1 -60.00 20.00 2
!! K67
assign (resid  66 and name  C) (resid  67 and name  N)
       (resid  67 and name CA) (resid  67 and name  C)   1 -90.00 50.00  2
!! A68
assign (resid  67 and name  C) (resid  68 and name  N)
       (resid  68 and name CA) (resid  68 and name  C)   1 -90.00 50.0  2
!! L69 
assign (resid  68 and name  C) (resid  69 and name  N)
       (resid  69 and name CA) (resid  69 and name  C)   1 -90.00 50.0  2
!! N70 
assign (resid  69 and name  C) (resid  70 and name  N)
       (resid  70 and name CA) (resid  70 and name  C)   1 -90.00 50.0  2
!! K71
assign (resid  70 and name  C) (resid  71 and name  N)
       (resid  71 and name CA) (resid  71 and name  C)   1 -90.00 50.0  2

!

!! S1
!! D2 
!! G3 
!! K4 
!! P5 
!! V6 
!! S7 
!! L8 
!! S9 
!! Y10 
assign (resid  10 and name  N) (resid  10 and name CA)
       (resid  10 and name  C) (resid  11 and name  N)   1 130.0 20.0  2
!! R11 
assign (resid  11 and name  N) (resid  11 and name CA)
       (resid  11 and name  C) (resid  12 and name  N)   1 120.0 20.0  2
!! c12 
assign (resid  12 and name  N) (resid  12 and name CA)
       (resid  12 and name  C) (resid  13 and name  N)   1 140.0 30.0 2 
!! P13
assign (resid  13 and name  N) (resid  13 and name CA)
       (resid  13 and name  C) (resid  14 and name  N)   1 -30.00 20.0  2
!! c14
assign (resid  14 and name  N) (resid  14 and name CA)
       (resid  14 and name  C) (resid  15 and name  N)   1 150.0 40.00  2
!! R15 
assign (resid  15 and name  N) (resid  15 and name CA)
       (resid  15 and name  C) (resid  16 and name  N)   1 -20.0 40.00  2
!! F16
assign (resid  16 and name  N) (resid  16 and name CA)
       (resid  16 and name  C) (resid  17 and name  N)   1 150.00 30.0  2
!! F17
assign (resid  17 and name  N) (resid  17 and name CA)
       (resid  17 and name  C) (resid  18 and name  N)   1 130.00 40.00  2
!! E18
assign (resid  18 and name  N) (resid  18 and name CA)
       (resid  18 and name  C) (resid  19 and name  N)   1 130.00 30.00  2
!! S19 
assign (resid  19 and name  N) (resid  19 and name CA)
       (resid  19 and name  C) (resid  20 and name  N)   1 -10.00 40.00  2
!! H20
!! V21
assign (resid  21 and name  N) (resid  21 and name CA)
       (resid  21 and name  C) (resid  22 and name  N)   1 150.00 30.00  2
!! A22
assign (resid  22 and name  N) (resid  22 and name CA)
       (resid  22 and name  C) (resid  23 and name  N)   1 140.0 30.00  2
!! R23
assign (resid  23 and name  N) (resid  23 and name CA)
       (resid  23 and name  C) (resid  24 and name  N)   1 -30.00 30.0  2
!! A24
assign (resid  24 and name  N) (resid  24 and name CA)
       (resid  24 and name  C) (resid  25 and name  N)   1 -25.00 20.00  2
!! N25
assign (resid  25 and name  N) (resid  25 and name CA)
       (resid  25 and name  C) (resid  26 and name  N)   1 -13.00 40.00  2
!! V26
assign (resid  26 and name  N) (resid  26 and name CA)
       (resid  26 and name  C) (resid  27 and name  N)   1 140.00 30.00  2
!! K27 
assign (resid  27 and name  N) (resid  27 and name CA)
       (resid  27 and name  C) (resid  28 and name  N)   1 -30.00 40.00  2
!! H28
assign (resid  28 and name  N) (resid  28 and name CA)
       (resid  28 and name  C) (resid  29 and name  N)   1 130.0 30.0  2
!! L29
assign (resid  29 and name  N) (resid  29 and name CA)
       (resid  29 and name  C) (resid  30 and name  N)   1 130.00 40.00  2
!! K30
assign (resid  30 and name  N) (resid  30 and name CA)
       (resid  30 and name  C) (resid  31 and name  N)   1 140.00 30.0  2
!! I31 
assign (resid  31 and name  N) (resid  31 and name CA)
       (resid  31 and name  C) (resid  32 and name  N)   1 130.00 30.0  2
!! L32
assign (resid  32 and name  N) (resid  32 and name CA)
       (resid  32 and name  C) (resid  33 and name  N)   1 130.00 30.00  2
!! N33
assign (resid  33 and name  N) (resid  33 and name CA)
       (resid  33 and name  C) (resid  34 and name  N)   1 97.00 40.0  2
!! T34
assign (resid  34 and name  N) (resid  34 and name CA)
       (resid  34 and name  C) (resid  35 and name  N)   1 130.00 40.00  2
!! P35
assign (resid  35 and name  N) (resid  35 and name CA)
       (resid  35 and name  C) (resid  36 and name  N)   1 -30.00 40.00  2
!! N36 
assign (resid  36 and name  N) (resid  36 and name CA)
       (resid  36 and name  C) (resid  37 and name  N)   1 -20.00 50.00  2
!! c37
assign (resid  37 and name  N) (resid  37 and name CA)
       (resid  37 and name  C) (resid  38 and name  N)   1 -15.00 50.00  2
!! A38 
!! L39
assign (resid  39 and name  N) (resid  39 and name CA)
       (resid  39 and name  C) (resid  40 and name  N)   1 120.0 40.0  2
!! Q40
assign (resid  40 and name  N) (resid  40 and name CA)
       (resid  40 and name  C) (resid  41 and name  N)   1 140.00 30.00  2
!! I41
assign (resid  41 and name  N) (resid  41 and name CA)
       (resid  41 and name  C) (resid  42 and name  N)   1 130.00 30.0  2
!! V42
assign (resid  42 and name  N) (resid  42 and name CA)
       (resid  42 and name  C) (resid  43 and name  N)   1 150.00 40.00  2
!! A43
assign (resid  43 and name  N) (resid  43 and name CA)
       (resid  43 and name  C) (resid  44 and name  N)   1 150.00 40.00  2
!! R44
assign (resid  44 and name  N) (resid  44 and name CA)
       (resid  44 and name  C) (resid  45 and name  N)   1 150.00 40.00 2
!! L45
assign (resid  45 and name  N) (resid  45 and name CA)
       (resid  45 and name  C) (resid  46 and name  N)   1 119.00 40.00  2
!! K46
assign (resid  46 and name  N) (resid  46 and name CA)
       (resid  46 and name  C) (resid  47 and name  N)   1 -35.00 20.0  2
!! N47
assign (resid  47 and name  N) (resid  47 and name CA)
       (resid  47 and name  C) (resid  48 and name  N)   1 -53.00 20.00  2
!! N48
assign (resid  48 and name  N) (resid  48 and name CA)
       (resid  48 and name  C) (resid  49 and name  N)   1 2.00 40.00  2
!! N49 
assign (resid  49 and name  N) (resid  49 and name CA)
       (resid  49 and name  C) (resid  50 and name  N)   1 30.00 40.00  2
!! R50 
assign (resid  50 and name  N) (resid  50 and name CA)
       (resid  50 and name  C) (resid  51 and name  N)   1 75.00 130.00  2
!! Q51
assign (resid  51 and name  N) (resid  51 and name CA)
       (resid  51 and name  C) (resid  52 and name  N)   1 140.00 30.00  2
!! V52 
assign (resid  52 and name  N) (resid  52 and name CA)
       (resid  52 and name  C) (resid  53 and name  N)   1 150.00 30.00  2
!! c53
assign (resid  53 and name  N) (resid  53 and name CA)
       (resid  53 and name  C) (resid  54 and name  N)   1 150.00 40.00  2
!! I54 
assign (resid  54 and name  N) (resid  54 and name CA)
       (resid  54 and name  C) (resid  55 and name  N)   1 130.00 40.00  2
!! D55
assign (resid  55 and name  N) (resid  55 and name CA)
       (resid  55 and name  C) (resid  56 and name  N)   1 135.00 40.0  2
!! P56
assign (resid  56 and name  N) (resid  56 and name CA)
       (resid  56 and name  C) (resid  57 and name  N)   1 5.00 40.00  2
!! K57 
!none before
!none before
assign (resid  57 and name  N) (resid  57 and name CA)
       (resid  57 and name  C) (resid  58 and name  N)   1 -21.00 40.00  2
!! L58
assign (resid  58 and name  N) (resid  58 and name CA)
       (resid  58 and name  C) (resid  59 and name  N)   1 140.00 30.00  2
!! K59 
assign (resid  59 and name  N) (resid  59 and name CA)
       (resid  59 and name  C) (resid  60 and name  N)   1 -40.00 30.00  2
!! W60
assign (resid  60 and name  N) (resid  60 and name CA)
       (resid  60 and name  C) (resid  61 and name  N)   1 -20.00 40.0  2
!! I61
assign (resid  61 and name  N) (resid  61 and name CA)
       (resid  61 and name  C) (resid  62 and name  N)   1 -40.00 30.00  2
!! Q62
assign (resid  62 and name  N) (resid  62 and name CA)
       (resid  62 and name  C) (resid  63 and name  N)   1 -40.00 30.00 2
!! E63
assign (resid  63 and name  N) (resid  63 and name CA)
       (resid  63 and name  C) (resid  64 and name  N)   1 -40.00 30.00  2
!! Y64
assign (resid  64 and name  N) (resid  64 and name CA)
       (resid  64 and name  C) (resid  65 and name  N)   1 -40.00 30.00 2
!! L65
assign (resid  65 and name  N) (resid  65 and name CA)
       (resid  65 and name  C) (resid  66 and name  N)   1 -40.00 30.00  2
!! E66
assign (resid  66 and name  N) (resid  66 and name CA)
       (resid  66 and name  C) (resid  67 and name  N)   1 -40.00 30.00  2
!! K67
!! A68 
!! L69
!! N70 
!! K71

!Chi angle restraints

!! L8 
assign (resid  8 and name  N) (resid  8 and name CA)
       (resid  8 and name  CB) (resid  8 and name CG)   1 -60.0 20  2
assign (resid  8 and name  CA) (resid  8 and name CB)
       (resid  8 and name  CG) (resid  8 and name CD1)   1 180.00 20.0  2
!! S9 
!! Y10 
assign (resid  10 and name  N) (resid  10 and name CA)
       (resid  10 and name  CB) (resid  10 and name CG)   1 -60.0 20.0  2
assign (resid 10 and name ca) (resid 10 and name cb)
       (resid 10 and name cg) (resid 10 and name cd1) 1.0 90.0 30.0 2
!! R11 
assign (resid  11 and name  N) (resid  11 and name CA)
       (resid  11 and name  CB) (resid  11 and name CG)   1 -60.0 20.0  2
!! c12 
!Chi1
assign (resid  12 and name  N) (resid  12 and name CA)
       (resid  12 and name  CB) (resid  12 and name SG)   1 -60.0 15.0  2

!Chi2'
assign (resid  12 and name  CA) (resid  12 and name CB)
       (resid  12 and name  SG) (resid  37 and name SG)   1 -90.0 60.0  2

!Chi3'
assign (resid  12 and name  CB) (resid  12 and name SG)
       (resid  37 and name  SG) (resid  37 and name CB)   1 -90.0 30.0  2

!chi2''
assign (resid  12 and name  SG) (resid  37 and name SG)
       (resid  37 and name  CB) (resid  37 and name CA)   1 -90.0 60.0  2


!! P13
!! c14
assign (resid  14 and name  N) (resid  14 and name CA)
       (resid  14 and name  CB) (resid  14 and name SG)   1 -60.0 15.0  2

!Chi2'
assign (resid  14 and name  CA) (resid  14 and name CB)
       (resid  14 and name  SG) (resid  53 and name SG)   1 -90.0 60.0  2

!Chi3'
assign (resid  14 and name  CB) (resid  14 and name SG)
       (resid  53 and name  SG) (resid  53 and name CB)   1 -90.0 30.0  2

!chi2''
assign (resid  14 and name  SG) (resid  53 and name SG)
       (resid  53 and name  CB) (resid  53 and name CA)   1 -90.0 60.0  2

!! R15 
assign (resid  15 and name  N) (resid  15 and name CA)
       (resid  15 and name  CB) (resid  15 and name CG)   1 -60.0 20.0  2
!! F16
assign (resid  16 and name  N) (resid  16 and name CA)
       (resid  16 and name  CB) (resid  16 and name CG)   1 -60.0 20.0  2
assign (resid 16 and name ca) (resid 16 and name cb)
       (resid 16 and name cg) (resid 16 and name cd1) 1.0 90.0 30.0 2

!! F17
assign (resid  17 and name  N) (resid  17 and name CA)
       (resid  17 and name  CB) (resid  17 and name CG)   1 -60.0 20.0  2 
assign (resid 17 and name ca) (resid 17 and name cb)
       (resid 17 and name cg) (resid 17 and name cd1) 1.0 90.0 30.0 2

!! E18
assign (resid 18 and name n) (resid 18 and name ca)
       (resid 18 and name cb) (resid 18 and name cg) 1.0 -120.0 80.0 2
!! S19 
assign (resid 19 and name n) (resid 19 and name ca)
       (resid 19 and name cb) (resid 19 and name og)  1 60.0 20.0 2
!! H20
assign (resid  20 and name  N) (resid  20 and name CA)
       (resid  20 and name  CB) (resid  20 and name CG)   1 -60.0 20.0  2 
assign (resid 20 and name ca) (resid 20 and name cb)
       (resid 20 and name cg) (resid 20 and name nd1) 1 80.0 40.0 2
!! V21
assign (resid  21 and name  N) (resid  21 and name CA)
       (resid  21 and name  CB) (resid  21 and name CG1)   1 180.0 20.0  2 
!! A22
!! R23
assign (resid  23 and name  N) (resid  23 and name CA)
       (resid  23 and name  CB) (resid  23 and name CG)   1 180.00 20.0  2
!! A24
!! N25
assign (resid  25 and name  N) (resid  25 and name CA)
       (resid  25 and name  CB) (resid  25 and name CG)   1 180.00 20.00  2
!! V26
assign (resid  26 and name  N) (resid  26 and name CA)
       (resid  26 and name  CB) (resid  26 and name CG1)   1 180.00 20.00  2
!! K27 
assign (resid 27 and name n) (resid 27 and name ca)
       (resid 27 and name cb) (resid 27 and name cg) 1.0 180.0 20.0 2
!! H28
assign (resid  28 and name  N) (resid  28 and name CA)
       (resid  28 and name  CB) (resid  28 and name CG)   1 60.0 20.0  2
assign (resid 28 and name ca) (resid 28 and name cb)
       (resid 28 and name cg) (resid 28 and name nd1) 1 -80.0 40.0 2
!! L29
assign (resid  29 and name  N) (resid  29 and name CA)
       (resid  29 and name  CB) (resid  29 and name CG)   1 -60.0 20  2
assign (resid  29 and name  CA) (resid  29 and name CB)
       (resid  29 and name  CG) (resid  29 and name CD1)   1 180.00 20.0  2

!! K30
assign (resid  30 and name  N) (resid  30 and name CA)
       (resid  30 and name  CB) (resid  30 and name CG)   1 180.0 20.0  2
assign (resid 30 and name ca) (resid 30 and name cb)
       (resid 30 and name cg) (resid 30 and name cd) 1.0 180.0 30.0 2
!! I31 
assign (resid  31 and name  N) (resid  31 and name CA)
       (resid  31 and name  CB) (resid  31 and name CG1)   1 -60.0 20.0 2 
assign (resid 31 and name ca) (resid 31 and name cb)
       (resid 31 and name cg1) (resid 31 and name cd1) 1 -60.0 20.0 2 
!! L32
assign (resid  32 and name  N) (resid  32 and name CA)
       (resid  32 and name  CB) (resid  32 and name CG)   1 -60.0 20.0  2
assign (resid 32 and name ca) (resid 32 and name cb)
       (resid 32 and name cg) (resid 32 and name cd1) 1 180.0 20.0 2

!! N33
assign (resid  33 and name  N) (resid  33 and name CA)
       (resid  33 and name  CB) (resid  33 and name CG)   1 -60.0 20.00  2
!! T34
assign (resid  34 and name  N) (resid  34 and name CA)
       (resid  34 and name  CB) (resid  34 and name OG1)   1 60.00 20.00  2
!! P35
!! N36 
assign (resid  36 and name  N) (resid  36 and name CA)
       (resid  36 and name  CB) (resid  36 and name CG)   1 -60.0 20.00  2
!! c37
assign (resid  37 and name  N) (resid  37 and name CA)
       (resid  37 and name  CB) (resid  37 and name SG)   1 -60.0 15.0  2
!! A38 
!! L39
assign (resid  39 and name  N) (resid  39 and name CA)
       (resid  39 and name  CB) (resid  39 and name CG)   1 180.00 20.0  2
assign (resid  39 and name  CA) (resid  39 and name CB)
       (resid  39 and name  CG) (resid  39 and name CD1)   1 60.00 20.0  2
!! Q40
assign (resid  40 and name  N) (resid  40 and name CA)
       (resid  40 and name  CB) (resid  40 and name CG)   1 -60.00 20.0  2
!! I41
assign (resid  41 and name  N) (resid  41 and name CA)
       (resid  41 and name  CB) (resid  41 and name CG1)   1 -60.00 20.0  2
assign (resid 41 and name ca) (resid 41 and name cb)
       (resid 41 and name cg1) (resid 41 and name cd1) 1 180.0 20.0 2

!! V42
assign (resid  42 and name  N) (resid  42 and name CA)
       (resid  42 and name  CB) (resid  42 and name CG1)   1 180.00 20.0  2
!! A43
!! R44
assign (resid  44 and name  N) (resid  44 and name CA)
       (resid  44 and name  CB) (resid  44 and name CG)   1 -60.0 20.0  2
!! L45
assign (resid  45 and name  N) (resid  45 and name CA)
       (resid  45 and name  CB) (resid  45 and name CG)   1 -60.00 20.0  2
assign (resid  45 and name  CA) (resid  45 and name CB)
       (resid  45 and name  CG) (resid  45 and name CD1)   1 180.00 20.0  2
!! K46
assign (resid  46 and name  N) (resid  46 and name CA)
       (resid  46 and name  CB) (resid  46 and name CG)   1 180.0 20.0  2
!! N47
assign (resid  47 and name  N) (resid  47 and name CA)
       (resid  47 and name  CB) (resid  47 and name CG)   1 -60.0 20.0  2
!! N48
!! N49 
assign (resid  49 and name  N) (resid  49 and name CA)
       (resid  49 and name  CB) (resid  49 and name CG)   1 -60.0 20.00  2
!! R50 
assign (resid  50 and name  N) (resid  50 and name CA)
       (resid  50 and name  CB) (resid  50 and name CG)   1 -60.0 20.00   2
!! Q51
assign (resid  51 and name  N) (resid  51 and name CA)
       (resid  51 and name  CB) (resid  51 and name CG)   1 180.00 20.00  2
assign (resid 51 and name ca) (resid 51 and name cb)
       (resid 51 and name cg) (resid 51 and name cd) 1 180.0 30.0 2
!! V52 
assign (resid  52 and name  N) (resid  52 and name CA)
       (resid  52 and name  CB) (resid  52 and name CG1)   1 180.00 20.00  2
!! c53
assign (resid  53 and name  N) (resid  53 and name CA)
       (resid  53 and name  CB) (resid  53 and name SG)   1 -60.0 15.0  2
!! I54 
assign (resid  54 and name  N) (resid  54 and name CA)
       (resid  54 and name  CB) (resid  54 and name CG1)   1 -60.00 20.00  2
assign (resid 54 and name ca) (resid 54 and name cb)
       (resid 54 and name cg1) (resid 54 and name cd1) 1 -60.0 20.0 2

!! D55
assign (resid  55 and name  N) (resid  55 and name CA)
       (resid  55 and name  CB) (resid  55 and name CG)   1 180.0 20.0  2
assign (resid 55 and name ca) (resid 55 and name cb)
       (resid 55 and name cg) (resid 55 and name od1) 1 0.0 50.0 2
!! P56
!! K57 
assign (resid  57 and name  N) (resid  57 and name CA)
       (resid  57 and name  CB) (resid  57 and name CG)   1 -60.00 20.00  2
!! L58
assign (resid  58 and name  N) (resid  58 and name CA)
       (resid  58 and name  CB) (resid  58 and name CG)   1 -60.00 20.00  2
assign (resid  58 and name  CA) (resid  58 and name CB)
       (resid  58 and name  CG) (resid  58 and name CD1)   1 180.00 20.0  2

!! K59 
assign (resid  59 and name  N) (resid  59 and name CA)
       (resid  59 and name  CB) (resid  59 and name CG)   1 -60.0 20.0  2
!! W60
assign (resid  60 and name  N) (resid  60 and name CA)
       (resid  60 and name  CB) (resid  60 and name CG)   1 60.00 20.00  2
assign (resid  60 and name  CA) (resid  60 and name CB)
       (resid  60 and name CG) (resid  60 and name CD1)   1 -90.00 30.00  2
!! I61
assign (resid  61 and name  N) (resid  61 and name CA)
       (resid  61 and name  CB) (resid  61 and name CG1)   1 -60.00 20.00  2
assign (resid 61 and name ca) (resid 61 and name cb)
       (resid 61 and name cg1) (resid 61 and name cd1) 1 180.0 20.0 2

!! Q62
!! E63
!! Y64
assign (resid  64 and name  N) (resid  64 and name CA)
       (resid  64 and name  CB) (resid  64 and name CG)   1 180.00 20.00  2
assign (resid 64 and name ca) (resid 64 and name cb)
       (resid 64 and name cg) (resid 64 and name cd1) 1.0 90.0 30.0 2

!! L65
assign (resid  65 and name  N) (resid  65 and name CA)
       (resid  65 and name  CB) (resid  65 and name CG)   1 -60.00 20.00  2
assign (resid  65 and name  CA) (resid  65 and name CB)
       (resid  65 and name  CG) (resid  65 and name CD1)   1 180.00 20.0  2
!! E66
!! K67
assign (resid  67 and name  N) (resid  67 and name CA)
       (resid  67 and name  CB) (resid  67 and name CG)   1 -60.00 20.00  2
!! A68 
!! L69
assign (resid  69 and name  N) (resid  69 and name CA)
       (resid  69 and name  CB) (resid  69 and name CG)   1 -60.00 20.00  2
assign (resid  69 and name  CA) (resid  69 and name CB)
       (resid  69 and name  CG) (resid  69 and name CD1)   1 180.00 20.0  2
!! N70 
!! K71 
assign (resid  70 and name  N) (resid  70 and name CA)
       (resid  70 and name  CB) (resid  70 and name CG)   1 -60.00 20.00  2


D. 13CA/CB CHEMICAL SHIFT RESTRAINTS

  !!    S1
  !!    D2
  !!    G3
 assign (resid  2  and name c ) (resid  3  and name n ) 
        (resid  3  and name ca) (resid  3  and name c )  
 (resid  4  and name n )      45.4729 $noexpectation
  !!    K4
 assign (resid  3  and name c ) (resid  4  and name n ) 
        (resid  4  and name ca) (resid  4  and name c ) 
 (resid  5  and name n )      54.2855 32.5636
  !!    P5
 assign (resid  4  and name c ) (resid  5  and name n )
        (resid  5  and name ca) (resid  5  and name c )
 (resid  6  and name n )             63.2808 32.1023
  !!    V6
 assign (resid  5  and name c ) (resid  6  and name n ) 
        (resid  6  and name ca) (resid  6  and name c )
 (resid  7  and name n )              62.7736 32.8242
  !!    S7
 assign (resid  6  and name c ) (resid  7  and name n ) 
        (resid  7  and name ca) (resid  7  and name c )
 (resid  8  and name n )        58.1912 63.9293
  !!    L8
 assign (resid  7  and name c ) (resid  8  and name n )
        (resid  8  and name ca) (resid  8  and name c )
        (resid  9  and name n )        55.5389 42.5217
  !!    S9
 assign (resid  8  and name c ) (resid  9  and name n ) 
        (resid  9  and name ca) (resid  9  and name c ) 
 (resid  10  and name n )              58.4548 63.9171
  !!    Y10
 assign (resid  9  and name c ) (resid  10  and name n )
        (resid 10  and name ca) (resid  10  and name c )
 (resid 11 and name n )        58.1680 38.9721
  !!    R11
 assign (resid 10 and name c ) (resid 11 and name n ) 
        (resid 11 and name ca) (resid 11 and name c ) 
 (resid 12 and name n )         56.1001 30.8061
  !!    C12
 assign (resid 11 and name c ) (resid 12 and name n ) 
        (resid 12 and name ca) (resid 12 and name c )   
 (resid 13 and name n )              53.2586 40.2747
  !!    P13
 assign (resid 12 and name c ) (resid 13 and name n ) 
        (resid 13 and name ca) (resid 13 and name c )
 (resid 14 and name n )          65.0523 32.2804
  !!    c14
 assign (resid 13 and name c ) (resid 14 and name n ) 
        (resid 14 and name ca) (resid 14 and name c )
 (resid 15 and name n )          53.7263 40.5888
  !!    R15
 assign (resid 14 and name c ) (resid 15 and name n ) 
        (resid 15 and name ca) (resid 15 and name c )
 (resid 16 and name n )          57.0077 31.2539
  !!    F16
 assign (resid 15 and name c ) (resid 16 and name n ) 
        (resid 16 and name ca) (resid 16 and name c ) 
 (resid 17 and name n )         56.0418 41.1939 
  !!    F17
 assign (resid 16 and name c ) (resid 17 and name n ) 
        (resid 17 and name ca) (resid 17 and name c ) 
 (resid 18 and name n )         55.9334 41.2142
  !!    E18
 assign (resid 17 and name c ) (resid 18 and name n ) 
        (resid 18 and name ca) (resid 18 and name c )
 (resid 19 and name n )          56.1803 31.0036
  !!    S19
assign  (resid 18 and name c ) (resid 19 and name n )
        (resid 19 and name ca) (resid 19 and name c )
        (resid 20 and name n )          59.0939 64.4508 
  !!    H20
 assign (resid 19 and name c ) (resid 20 and name n ) 
        (resid 20 and name ca) (resid 20 and name c )
 (resid 21 and name n )          55.4034 28.0857
  !!    V21
 assign (resid 20 and name c ) (resid 21 and name n ) 
        (resid 21 and name ca) (resid 21 and name c )
 (resid 22 and name n )          61.3079 34.3437
  !!    A22
 assign (resid 21 and name c ) (resid 22 and name n ) 
        (resid 22 and name ca) (resid 22 and name c )
 (resid 23 and name n )                 50.6814 19.99
  !!    R23
 assign (resid 22 and name c ) (resid 23 and name n )
        (resid 23 and name ca) (resid 23 and name c )
 (resid 24 and name n )                58.9991 29.1058
  !!    A24
 assign (resid 23 and name c ) (resid 24 and name n )
        (resid 24 and name ca) (resid 24 and name c )
 (resid 25 and name n )        53.7792 18.70
  !!    N25
 assign (resid 24 and name c ) (resid 25 and name n )
        (resid 25 and name ca) (resid 25 and name c )
 (resid 26 and name n )        53.0298 40.5130
  !!    V26
 assign (resid 25 and name c ) (resid 26 and name n ) 
        (resid 26 and name ca) (resid 26 and name c ) 
 (resid 27 and name n )         62.1372 33.9013
  !!    K27
 assign (resid 26 and name c ) (resid 27 and name n )
        (resid 27 and name ca) (resid 27 and name c )
 (resid 28 and name n )          56.1274 35.1332
  !!    H28
 assign (resid 27 and name c ) (resid 28 and name n ) 
        (resid 28 and name ca) (resid 28 and name c )
 (resid 29 and name n )         55.8678 31.2473
  !!    L29
 assign (resid 28 and name c ) (resid 29 and name n ) 
        (resid 29 and name ca) (resid 29 and name c ) 
 (resid 30 and name n )         55.2453 45.2820
  !!    K30
 assign (resid 29 and name c ) (resid 30 and name n )
        (resid 30 and name ca) (resid 30 and name c )
        (resid 31 and name n )         55.4311 36.2564
  !!    I31
assign (resid 30 and name c ) (resid 31 and name n )
       (resid 31 and name ca) (resid 31 and name c )
       (resid 32 and name n )         60.5225 38.9390
  !!    L32
assign (resid 31 and name c ) (resid 32 and name n ) 
       (resid 32 and name ca) (resid 32 and name c ) 
       (resid 33 and name n )         54.1449 43.5877
  !!    N33
 assign (resid 32 and name c ) (resid 33 and name n )
        (resid 33 and name ca) (resid 33 and name c )
        (resid 34 and name n )         52.4267 39.2802
  !!    T34
 assign (resid 33 and name c ) (resid 34 and name n )
        (resid 34 and name ca) (resid 34 and name c )
        (resid 35 and name n )         59.7316 70.2214 
  !!    P35
 assign (resid 34 and name c ) (resid 35 and name n )
        (resid 35 and name ca) (resid 35 and name c )
        (resid 36 and name n )         64.6207 32.1086
  !!    N36
 assign (resid 35 and name c ) (resid 36 and name n )
        (resid 36 and name ca) (resid 36 and name c )
        (resid 37 and name n )         54.9063 38.2615
  !!    C37
 assign (resid 36 and name c ) (resid 37 and name n ) 
        (resid 37 and name ca) (resid 37 and name c )   
  (resid 38 and name n )       54.9316 44.7601
  !!    A38
 assign (resid 37 and name c ) (resid 38 and name n ) 
        (resid 38 and name ca) (resid 38 and name c ) 
 (resid 39 and name n )         52.5381 18.98
  !!    L39
 assign (resid 38 and name c ) (resid 39 and name n )
        (resid 39 and name ca) (resid 39 and name c )
        (resid 40 and name n )         56.5639 42.4675
  !!    Q40
 assign (resid 39 and name c ) (resid 40 and name n )
        (resid 40 and name ca) (resid 40 and name c )
        (resid 41 and name n )         54.1687 32.2798
  !!    I41
 assign (resid 40 and name c ) (resid 41 and name n ) 
        (resid 41 and name ca) (resid 41 and name c )  
 (resid 42 and name n )        60.5116 38.8620
  !!    V42
 assign (resid 41 and name c ) (resid 42 and name n ) 
        (resid 42 and name ca) (resid 42 and name c ) 
 (resid 43 and name n )         60.3245 34.9925
  !!    A43
assign (resid 42 and name c ) (resid 43 and name n ) 
       (resid 43 and name ca) (resid 43 and name c )
       (resid 44 and name n )          50.2511 23.7040
  !!    R44
 assign (resid 43 and name c ) (resid 44 and name n ) 
        (resid 44 and name ca) (resid 44 and name c ) 
 (resid 45 and name n )         53.8516 32.4571
  !!    L45
 assign (resid 44 and name c ) (resid 45 and name n ) 
        (resid 45 and name ca) (resid 45 and name c )
 (resid 46 and name n )          54.2738 41.6449
  !!    K46
 assign (resid 45 and name c ) (resid 46 and name n ) 
        (resid 46 and name ca) (resid 46 and name c )
 (resid 47 and name n )          59.2909 33.3987
  !!    N47
 assign (resid 46 and name c ) (resid 47 and name n ) 
        (resid 47 and name ca) (resid 47 and name c )
 (resid 48 and name n )          55.6917 37.5714 
  !!    N48
 assign (resid 47 and name c ) (resid 48 and name n ) 
        (resid 48 and name ca) (resid 48 and name c )
 (resid 49 and name n )          52.9444 39.4249
  !!    N49
 assign (resid 48 and name c ) (resid 49 and name n ) 
        (resid 49 and name ca) (resid 49 and name c ) 
 (resid 50 and name n )         54.6095 39.2260
  !!    R50
 assign (resid 49 and name c ) (resid 50 and name n ) 
        (resid 50 and name ca) (resid 50 and name c )
 (resid 51 and name n )          56.9618 31.8415 
  !!    Q51
 assign (resid 50 and name c ) (resid 51 and name n ) 
        (resid 51 and name ca) (resid 51 and name c )
 (resid 52 and name n )          55.7925 30.7729
  !!    V52
 assign (resid 51 and name c ) (resid 52 and name n ) 
        (resid 52 and name ca) (resid 52 and name c ) 
 (resid 53 and name n )         59.3035 35.7899
  !!    C53
 assign (resid 52 and name c ) (resid 53 and name n ) 
        (resid 53 and name ca) (resid 53 and name c ) 
  (resid 54 and name n )         56.2013 45.3008 
  !!    I54
 assign (resid 53 and name c ) (resid 54 and name n )
        (resid 54 and name ca) (resid 54 and name c )
 (resid 55 and name n )          59.6765 39.4804
  !!    D55
 assign (resid 54 and name c ) (resid 55 and name n )
        (resid 55 and name ca) (resid 55 and name c ) 
 (resid 56 and name n )         51.6126 42.5267
  !!    P56
 assign (resid 55 and name c ) (resid 56 and name n ) 
        (resid 56 and name ca) (resid 56 and name c )
 (resid 57 and name n )          63.6898 32.2176
  !!    K57
 assign (resid 56 and name c ) (resid 57 and name n ) 
        (resid 57 and name ca) (resid 57 and name c )
 (resid 58 and name n )          56.1832 31.8193 
  !!    L58
 assign (resid 57 and name c ) (resid 58 and name n )
        (resid 58 and name ca) (resid 58 and name c )
 (resid 59 and name n )          55.8905 41.8344
  !!    K59
 assign (resid 58 and name c ) (resid 59 and name n ) 
        (resid 59 and name ca) (resid 59 and name c )
 (resid 60 and name n )          60.2241 32.2222
  !!    W60
 assign (resid 59 and name c ) (resid 60 and name n ) 
        (resid 60 and name ca) (resid 60 and name c )
 (resid 61 and name n )          58.3973 27.9108
  !!    I61
 assign (resid 60 and name c ) (resid 61 and name n ) 
        (resid 61 and name ca) (resid 61 and name c )
 (resid 62 and name n )          61.3731 36.1334
  !!    Q62
 assign (resid 61 and name c ) (resid 62 and name n ) 
        (resid 62 and name ca) (resid 62 and name c ) 
 (resid 63 and name n )         59.6786 28.0416
  !!    E63
 assign (resid 62 and name c ) (resid 63 and name n ) 
        (resid 63 and name ca) (resid 63 and name c )
 (resid 64 and name n )          59.3618 30.0138
  !!    Y64
 assign (resid 63 and name c ) (resid 64 and name n ) 
        (resid 64 and name ca) (resid 64 and name c )
 (resid 65 and name n )          61.1789 39.0400
  !!    L65
 assign (resid 64 and name c ) (resid 65 and name n ) 
        (resid 65 and name ca) (resid 65 and name c ) 
 (resid 66 and name n )         57.8271 41.9870
  !!    E66
 assign (resid 65 and name c ) (resid 66 and name n ) 
        (resid 66 and name ca) (resid 66 and name c )
 (resid 67 and name n )          59.1545 29.8348
  !!    K67
 assign (resid 66 and name c ) (resid 67 and name n )
        (resid 67 and name ca) (resid 67 and name c )
 (resid 68 and name n )          57.8280 32.7521
  !!    A68
 assign (resid 67 and name c ) (resid 68 and name n )
        (resid 68 and name ca) (resid 68 and name c )
        (resid 69 and name n )          53.8025 19.2440
  !!    L69
 assign (resid 68 and name c ) (resid 69 and name n ) 
        (resid 69 and name ca) (resid 69 and name c ) 
 (resid 70 and name n )         55.7879 42.5442
  !!    N70
 assign (resid 69 and name c ) (resid 70 and name n ) 
        (resid 70 and name ca) (resid 70 and name c )
 (resid 71 and name n )          53.6928 39.3495


E. 3JHNA COUPLING CONSTANT RESTRAINTS
assign (name c and resid  5 ) (name n and resid  6 ) (name ca and resid  6 ) (name c and resid  6 ) 7.9015e+00 0.5 
assign (name c and resid  6 ) (name n and resid  7 ) (name ca and resid  7 ) (name c and resid  7 ) 7.4383e+00 0.5 
assign (name c and resid  7 ) (name n and resid  8 ) (name ca and resid  8 ) (name c and resid  8 ) 7.3745e+00 0.5 
assign (name c and resid 9 ) (name n and resid 10 ) (name ca and resid 10 ) (name c and resid 10 ) 7.3577e+00 0.5 
assign (name c and resid 11 ) (name n and resid 12 ) (name ca and resid 12 ) (name c and resid 12 ) 8.0183e+00 0.5 
assign (name c and resid 13 ) (name n and resid 14 ) (name ca and resid 14 ) (name c and resid 14 ) 8.9698e+00 0.5 
assign (name c and resid 15 ) (name n and resid 16 ) (name ca and resid 16 ) (name c and resid 16 ) 9.1105e+00 0.5 
assign (name c and resid 16 ) (name n and resid 17 ) (name ca and resid 17 ) (name c and resid 17 ) 9.5665e+00 0.5 
assign (name c and resid 17 ) (name n and resid 18 ) (name ca and resid 18 ) (name c and resid 18 ) 8.6215e+00 0.5 
assign (name c and resid 18 ) (name n and resid 19 ) (name ca and resid 19 ) (name c and resid 19 ) 8.8658e+00 0.5 
assign (name c and resid 20 ) (name n and resid 21 ) (name ca and resid 21 ) (name c and resid 21 ) 8.4532e+00 0.5 
assign (name c and resid 21 ) (name n and resid 22 ) (name ca and resid 22 ) (name c and resid 22 ) 8.4206e+00 0.5 
assign (name c and resid 23 ) (name n and resid 24 ) (name ca and resid 24 ) (name c and resid 24 ) 3.4435e+00 0.5 
assign (name c and resid 24 ) (name n and resid 25 ) (name ca and resid 25 ) (name c and resid 25 ) 9.7310e+00 0.5 
assign (name c and resid 25 ) (name n and resid 26 ) (name ca and resid 26 ) (name c and resid 26 ) 9.1058e+00 0.5 
assign (name c and resid 26 ) (name n and resid 27 ) (name ca and resid 27 ) (name c and resid 27 ) 9.8617e+00 0.5 
assign (name c and resid 27 ) (name n and resid 28 ) (name ca and resid 28 ) (name c and resid 28 ) 7.9408e+00 0.5 
assign (name c and resid 32 ) (name n and resid 33 ) (name ca and resid 33 ) (name c and resid 33 ) 9.4411e+00 0.5 
assign (name c and resid 33 ) (name n and resid 34 ) (name ca and resid 34 ) (name c and resid 34 ) 9.2211e+00 0.5 
assign (name c and resid 35 ) (name n and resid 36 ) (name ca and resid 36 ) (name c and resid 36 ) 7.8803e+00 0.5 
assign (name c and resid 36 ) (name n and resid 37 ) (name ca and resid 37 ) (name c and resid 37 ) 1.0084e+01 0.5 
assign (name c and resid 37 ) (name n and resid 38 ) (name ca and resid 38 ) (name c and resid 38 ) 5.8333e+00 0.5 
assign (name c and resid 39 ) (name n and resid 40 ) (name ca and resid 40 ) (name c and resid 40 ) 9.4010e+00 0.5 
assign (name c and resid 40 ) (name n and resid 41 ) (name ca and resid 41 ) (name c and resid 41 ) 1.0444e+01 0.5 
assign (name c and resid 41 ) (name n and resid 42 ) (name ca and resid 42 ) (name c and resid 42 ) 1.1434e+01 0.5 
assign (name c and resid 42 ) (name n and resid 43 ) (name ca and resid 43 ) (name c and resid 43 ) 9.6134e+00 0.5 
assign (name c and resid 44 ) (name n and resid 45 ) (name ca and resid 45 ) (name c and resid 45 ) 7.1702e+00 0.5 
assign (name c and resid 45 ) (name n and resid 46 ) (name ca and resid 46 ) (name c and resid 46 ) 4.9100e+00 0.5 
assign (name c and resid 48 ) (name n and resid 49 ) (name ca and resid 49 ) (name c and resid 49 ) 7.2883e+00 0.5 
assign (name c and resid 49 ) (name n and resid 50 ) (name ca and resid 50 ) (name c and resid 50 ) 6.2117e+00 0.5 
assign (name c and resid 50 ) (name n and resid 51 ) (name ca and resid 51 ) (name c and resid 51 ) 7.7261e+00 0.5 
assign (name c and resid 51 ) (name n and resid 52 ) (name ca and resid 52 ) (name c and resid 52 ) 9.7290e+00 0.5 
assign (name c and resid 52 ) (name n and resid 53 ) (name ca and resid 53 ) (name c and resid 53 ) 9.2956e+00 0.5 
assign (name c and resid 57 ) (name n and resid 58 ) (name ca and resid 58 ) (name c and resid 58 ) 4.7910e+00 0.5 
assign (name c and resid 62 ) (name n and resid 63 ) (name ca and resid 63 ) (name c and resid 63 ) 4.1854e+00 0.5 
assign (name c and resid 65 ) (name n and resid 66 ) (name ca and resid 66 ) (name c and resid 66 ) 5.3581e+00 0.5 
assign (name c and resid 67 ) (name n and resid 68 ) (name ca and resid 68 ) (name c and resid 68 ) 8.8359e+00 0.5 

F. 1DNH DIPOLAR COUPLING RESTRAINTS

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 7   and name N   )
       ( resid 7   and name HN  )  -12.0  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 8   and name N   )
       ( resid 8   and name HN  )  -4.4  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 9   and name N   )
       ( resid 9   and name HN  )  -4.1  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 14   and name N   )
       ( resid 14   and name HN  )  -1.2430  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 16   and name N   )
       ( resid 16   and name HN  )  -8.8980  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 17   and name N   )
       ( resid 17   and name HN  )  -13.4960  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 18   and name N   )
       ( resid 18   and name HN  )  -15.1620  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 19   and name N   )
       ( resid 19   and name HN  )  -0.4810  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 21   and name N   )
       ( resid 21   and name HN  )  4.3110  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 22   and name N   )
       ( resid 22   and name HN  )  -3.3610  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 24   and name N   )
       ( resid 24   and name HN  )  -14.5070  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 26   and name N   )
       ( resid 26   and name HN  )  3.7450  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 30   and name N   )
       ( resid 30   and name HN  )  -4.8430  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 32   and name N   )
       ( resid 32   and name HN  )  -17.7870  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 34   and name N   )
       ( resid 34   and name HN  )  3.2510  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 36   and name N   )
       ( resid 36   and name HN  )  -2.7140  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 37   and name N   )
       ( resid 37   and name HN  )  -3.5680  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 38   and name N   )
       ( resid 38   and name HN  )  -0.7250  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 42   and name N   )
       ( resid 42   and name HN  )  -9.0480  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 43   and name N   )
       ( resid 43   and name HN  )  -1.2610  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 44   and name N   )
       ( resid 44   and name HN  )  5.0220  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 45   and name N   )
       ( resid 45   and name HN  )  14.9360  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 46   and name N   )
       ( resid 46   and name HN  )  -10.6800  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 48   and name N   )
       ( resid 48   and name HN  )  -14.1180  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 49   and name N   )
       ( resid 49   and name HN  )  2.7870  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 50   and name N   )
       ( resid 50   and name HN  )  2.3120  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 51   and name N   )
       ( resid 51   and name HN  )  6.4460  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 52   and name N   )
       ( resid 52   and name HN  )  7.3880  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 53   and name N   )
       ( resid 53   and name HN  )  -2.6850  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 58   and name N   )
       ( resid 58   and name HN  )  -5.4340  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 61   and name N   )
       ( resid 61   and name HN  )  -14.5040  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 63   and name N   )
       ( resid 63   and name HN  )  -5.5530  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 65   and name N   )
       ( resid 65   and name HN  )  -14.9640  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 66   and name N   )
       ( resid 66   and name HN  )  -4.1560  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 70   and name N   )
       ( resid 70   and name HN  )  -6.6  0.2000

  Entry H atom name         Submitted Coord H atom name
    1    H    ARG   8           HN       ARG   8  38.423   8.147  -3.356
    2    HA   ARG   8           HA       ARG   8  38.504  11.149  -3.499
    3   1HB   ARG   8          HB2       ARG   8  40.389   9.485  -1.832
    4   2HB   ARG   8          HB1       ARG   8  39.912  11.172  -1.625
    5   1HG   ARG   8          HG2       ARG   8  37.487  10.100  -1.305
    6   2HG   ARG   8          HG1       ARG   8  38.424   8.670  -0.874
    7   1HD   ARG   8          HD2       ARG   8  38.561  11.400   0.428
    8   2HD   ARG   8          HD1       ARG   8  37.963   9.907   1.149
    9    HE   ARG   8           HE       ARG   8  40.577   9.303   0.462
   10   1HH1  ARG   8          HH21      ARG   8  38.937  11.770   2.214
   11   2HH1  ARG   8          HH22      ARG   8  40.251  12.065   3.303
   12   1HH2  ARG   8          HH11      ARG   8  42.316   9.672   1.872
   13   2HH2  ARG   8          HH12      ARG   8  42.167  10.876   3.109
   14    H    CYS   9           HN       CYS   9  40.067  12.032  -4.802
   15    HA   CYS   9           HA       CYS   9  41.656  10.173  -6.445
   16   1HB   CYS   9          HB2       CYS   9  41.374  13.193  -6.516
   17   2HB   CYS   9          HB1       CYS   9  42.269  12.236  -7.697
   18    HA   PRO  10           HA       PRO  10  45.346  10.582  -4.045
   19   1HB   PRO  10          HB2       PRO  10  47.225  10.825  -6.179
   20   2HB   PRO  10          HB1       PRO  10  46.729   9.330  -5.369
   21   1HG   PRO  10          HG2       PRO  10  45.911  10.392  -7.989
   22   2HG   PRO  10          HG1       PRO  10  45.871   8.731  -7.380
   23   1HD   PRO  10          HD2       PRO  10  43.622  10.327  -7.713
   24   2HD   PRO  10          HD1       PRO  10  43.707   8.933  -6.617
   25    H    CYS  11           HN       CYS  11  44.734  12.896  -6.695
   26    HA   CYS  11           HA       CYS  11  46.138  14.990  -5.100
   27   1HB   CYS  11          HB2       CYS  11  46.022  14.439  -8.062
   28   2HB   CYS  11          HB1       CYS  11  46.370  16.059  -7.450
   29    H    ARG  12           HN       ARG  12  44.984  16.822  -4.708
   30    HA   ARG  12           HA       ARG  12  42.156  16.870  -5.648
   31   1HB   ARG  12          HB2       ARG  12  43.622  18.391  -3.462
   32   2HB   ARG  12          HB1       ARG  12  41.899  18.563  -3.831
   33   1HG   ARG  12          HG2       ARG  12  41.489  16.231  -3.355
   34   2HG   ARG  12          HG1       ARG  12  43.209  15.909  -3.193
   35   1HD   ARG  12          HD2       ARG  12  42.273  17.999  -1.344
   36   2HD   ARG  12          HD1       ARG  12  41.478  16.460  -1.090
   37    HE   ARG  12           HE       ARG  12  44.420  16.317  -1.484
   38   1HH1  ARG  12          HH21      ARG  12  41.836  16.701   0.752
   39   2HH1  ARG  12          HH22      ARG  12  42.805  16.317   2.135
   40   1HH2  ARG  12          HH11      ARG  12  45.701  15.813   0.295
   41   2HH2  ARG  12          HH12      ARG  12  44.994  15.816   1.877
   42    H    PHE  13           HN       PHE  13  44.724  19.386  -5.070
   43    HA   PHE  13           HA       PHE  13  43.747  20.754  -7.538
   44   1HB   PHE  13          HB2       PHE  13  45.336  21.742  -5.146
   45   2HB   PHE  13          HB1       PHE  13  44.919  22.721  -6.551
   46    HD1  PHE  13           HD1      PHE  13  43.758  21.346  -3.407
   47    HD2  PHE  13           HD2      PHE  13  42.489  23.105  -7.114
   48    HE1  PHE  13           HE1      PHE  13  41.543  21.847  -2.410
   49    HE2  PHE  13           HE2      PHE  13  40.274  23.606  -6.118
   50    HZ   PHE  13           HZ       PHE  13  39.801  22.978  -3.766
   51    H    PHE  14           HN       PHE  14  45.262  21.180  -9.156
   52    HA   PHE  14           HA       PHE  14  47.938  19.861  -8.827
   53   1HB   PHE  14          HB2       PHE  14  46.472  20.630 -11.368
   54   2HB   PHE  14          HB1       PHE  14  47.932  19.651 -11.236
   55    HD1  PHE  14           HD1      PHE  14  44.311  19.774 -10.494
   56    HD2  PHE  14           HD2      PHE  14  47.837  17.321 -10.574
   57    HE1  PHE  14           HE1      PHE  14  42.913  17.756 -10.152
   58    HE2  PHE  14           HE2      PHE  14  46.437  15.301 -10.234
   59    HZ   PHE  14           HZ       PHE  14  43.975  15.519 -10.021
   60    H    GLU  15           HN       GLU  15  49.801  21.066  -9.223
   61    HA   GLU  15           HA       GLU  15  49.400  24.016  -9.511
   62   1HB   GLU  15          HB2       GLU  15  51.812  22.438  -8.562
   63   2HB   GLU  15          HB1       GLU  15  51.728  24.194  -8.684
   64   1HG   GLU  15          HG2       GLU  15  49.423  23.399  -7.181
   65   2HG   GLU  15          HG1       GLU  15  50.776  22.483  -6.525
   66    H    SER  16           HN       SER  16  50.091  25.035 -11.269
   67    HA   SER  16           HA       SER  16  51.529  23.458 -13.381
   68   1HB   SER  16          HB2       SER  16  50.602  25.026 -14.988
   69   2HB   SER  16          HB1       SER  16  49.294  24.420 -13.976
   70    HG   SER  16           HG       SER  16  50.106  26.455 -12.675
   71    H    HIS  17           HN       HIS  17  52.167  25.634 -10.983
   72    HA   HIS  17           HA       HIS  17  54.245  27.116 -12.556
   73   1HB   HIS  17          HB2       HIS  17  53.067  27.688  -9.822
   74   2HB   HIS  17          HB1       HIS  17  54.263  28.683 -10.654
   75    HD1  HIS  17           HD1      HIS  17  50.638  27.751 -10.696
   76    HD2  HIS  17           HD2      HIS  17  53.246  30.148 -12.892
   77    HE1  HIS  17           HE1      HIS  17  49.194  29.191 -12.196
   78    H    VAL  18           HN       VAL  18  54.612  24.337 -11.674
   79    HA   VAL  18           HA       VAL  18  56.764  24.684  -9.603
   80    HB   VAL  18           HB       VAL  18  55.134  22.259 -10.418
   81   1HG1  VAL  18          HG11      VAL  18  57.665  22.476  -8.775
   82   2HG1  VAL  18          HG12      VAL  18  57.336  21.398 -10.130
   83   3HG1  VAL  18          HG13      VAL  18  56.542  21.131  -8.579
   84   1HG2  VAL  18          HG21      VAL  18  54.722  22.275  -7.890
   85   2HG2  VAL  18          HG22      VAL  18  53.970  23.579  -8.805
   86   3HG2  VAL  18          HG23      VAL  18  55.438  23.885  -7.881
   87    H    ALA  19           HN       ALA  19  58.821  23.850 -10.070
   88    HA   ALA  19           HA       ALA  19  59.281  23.002 -12.913
   89   1HB   ALA  19          HB1       ALA  19  61.061  24.468 -13.124
   90   2HB   ALA  19          HB2       ALA  19  61.418  24.461 -11.395
   91   3HB   ALA  19          HB3       ALA  19  60.057  25.396 -12.012
   92    H    ARG  20           HN       ARG  20  61.299  21.708 -13.155
   93    HA   ARG  20           HA       ARG  20  61.306  19.535 -11.335
   94   1HB   ARG  20          HB2       ARG  20  62.017  19.423 -13.725
   95   2HB   ARG  20          HB1       ARG  20  63.498  20.267 -13.284
   96   1HG   ARG  20          HG2       ARG  20  64.298  18.474 -11.990
   97   2HG   ARG  20          HG1       ARG  20  62.704  17.745 -11.821
   98   1HD   ARG  20          HD2       ARG  20  62.755  17.337 -14.330
   99   2HD   ARG  20          HD1       ARG  20  64.446  17.820 -14.309
  100    HE   ARG  20           HE       ARG  20  63.334  15.261 -13.533
  101   1HH1  ARG  20          HH21      ARG  20  65.709  17.571 -12.588
  102   2HH1  ARG  20          HH22      ARG  20  66.608  16.440 -11.635
  103   1HH2  ARG  20          HH11      ARG  20  64.494  13.782 -12.302
  104   2HH2  ARG  20          HH12      ARG  20  65.928  14.298 -11.480
  105    H    ALA  21           HN       ALA  21  63.530  22.308 -11.620
  106    HA   ALA  21           HA       ALA  21  65.479  21.497  -9.769
  107   1HB   ALA  21          HB1       ALA  21  66.246  23.668  -9.895
  108   2HB   ALA  21          HB2       ALA  21  64.647  24.365  -9.630
  109   3HB   ALA  21          HB3       ALA  21  65.089  23.752 -11.221
  110    H    ASN  22           HN       ASN  22  62.178  22.468  -9.137
  111    HA   ASN  22           HA       ASN  22  62.742  22.744  -6.219
  112   1HB   ASN  22          HB2       ASN  22  61.276  24.405  -7.431
  113   2HB   ASN  22          HB1       ASN  22  60.113  23.102  -7.679
  114   1HD2  ASN  22          HD21      ASN  22  58.793  24.765  -6.273
  115   2HD2  ASN  22          HD22      ASN  22  58.877  24.549  -4.591
  116    H    VAL  23           HN       VAL  23  61.877  20.347  -8.421
  117    HA   VAL  23           HA       VAL  23  60.329  18.784  -6.392
  118    HB   VAL  23           HB       VAL  23  60.569  18.645  -9.396
  119   1HG1  VAL  23          HG11      VAL  23  60.767  16.340  -8.770
  120   2HG1  VAL  23          HG12      VAL  23  59.097  16.599  -9.249
  121   3HG1  VAL  23          HG13      VAL  23  59.517  16.509  -7.536
  122   1HG2  VAL  23          HG21      VAL  23  58.291  18.967  -7.433
  123   2HG2  VAL  23          HG22      VAL  23  58.033  18.614  -9.136
  124   3HG2  VAL  23          HG23      VAL  23  58.832  20.110  -8.661
  125    H    LYS  24           HN       LYS  24  61.080  16.759  -5.733
  126    HA   LYS  24           HA       LYS  24  63.960  16.232  -6.320
  127   1HB   LYS  24          HB2       LYS  24  63.139  16.318  -3.942
  128   2HB   LYS  24          HB1       LYS  24  62.148  14.898  -4.287
  129   1HG   LYS  24          HG2       LYS  24  64.130  13.614  -4.886
  130   2HG   LYS  24          HG1       LYS  24  65.156  15.026  -4.642
  131   1HD   LYS  24          HD2       LYS  24  64.458  15.092  -2.260
  132   2HD   LYS  24          HD1       LYS  24  63.492  13.640  -2.517
  133   1HE   LYS  24          HE2       LYS  24  65.902  12.788  -3.501
  134   2HE   LYS  24          HE1       LYS  24  66.440  13.922  -2.261
  135   1HZ   LYS  24          HZ1       LYS  24  64.312  12.370  -1.267
  136   2HZ   LYS  24          HZ2       LYS  24  65.913  12.471  -0.704
  137   3HZ   LYS  24          HZ3       LYS  24  65.500  11.342  -1.905
  138    H    HIS  25           HN       HIS  25  60.756  14.685  -6.482
  139    HA   HIS  25           HA       HIS  25  61.711  12.991  -8.671
  140   1HB   HIS  25          HB2       HIS  25  61.076  10.853  -7.609
  141   2HB   HIS  25          HB1       HIS  25  62.407  11.629  -6.756
  142    HD1  HIS  25           HD1      HIS  25  62.082  12.068  -4.321
  143    HD2  HIS  25           HD2      HIS  25  58.472  11.273  -6.244
  144    HE1  HIS  25           HE1      HIS  25  60.340  11.857  -2.505
  145    H    LEU  26           HN       LEU  26  59.967  11.941  -9.787
  146    HA   LEU  26           HA       LEU  26  57.285  13.150  -9.216
  147   1HB   LEU  26          HB2       LEU  26  58.629  12.253 -11.778
  148   2HB   LEU  26          HB1       LEU  26  56.896  12.562 -11.692
  149    HG   LEU  26           HG       LEU  26  58.890  14.629 -10.759
  150   1HD1  LEU  26          HD11      LEU  26  59.647  14.432 -12.962
  151   2HD1  LEU  26          HD12      LEU  26  58.354  15.612 -13.163
  152   3HD1  LEU  26          HD13      LEU  26  58.073  13.923 -13.574
  153   1HD2  LEU  26          HD21      LEU  26  57.078  16.000 -10.570
  154   2HD2  LEU  26          HD22      LEU  26  56.118  14.526 -10.593
  155   3HD2  LEU  26          HD23      LEU  26  56.357  15.441 -12.075
  156    H    LYS  27           HN       LYS  27  55.586  11.767  -8.860
  157    HA   LYS  27           HA       LYS  27  56.105   8.821  -9.149
  158   1HB   LYS  27          HB2       LYS  27  55.747   9.686  -6.821
  159   2HB   LYS  27          HB1       LYS  27  54.146  10.236  -7.315
  160   1HG   LYS  27          HG2       LYS  27  53.490   7.952  -7.868
  161   2HG   LYS  27          HG1       LYS  27  55.112   7.369  -7.489
  162   1HD   LYS  27          HD2       LYS  27  54.843   8.144  -5.157
  163   2HD   LYS  27          HD1       LYS  27  53.212   8.700  -5.536
  164   1HE   LYS  27          HE2       LYS  27  52.727   6.303  -6.290
  165   2HE   LYS  27          HE1       LYS  27  54.247   5.861  -5.511
  166   1HZ   LYS  27          HZ1       LYS  27  51.724   6.684  -4.326
  167   2HZ   LYS  27          HZ2       LYS  27  53.126   7.297  -3.588
  168   3HZ   LYS  27          HZ3       LYS  27  52.905   5.619  -3.737
  169    H    ILE  28           HN       ILE  28  54.882   7.823 -10.671
  170    HA   ILE  28           HA       ILE  28  52.647   9.314 -11.935
  171    HB   ILE  28           HB       ILE  28  53.741   6.617 -12.758
  172   1HG1  ILE  28          HG12      ILE  28  55.676   8.060 -12.634
  173   2HG1  ILE  28          HG11      ILE  28  55.211   7.949 -14.331
  174   1HG2  ILE  28          HG21      ILE  28  52.604   8.833 -14.471
  175   2HG2  ILE  28          HG22      ILE  28  51.574   7.620 -13.712
  176   3HG2  ILE  28          HG23      ILE  28  52.801   7.129 -14.879
  177   1HD1  ILE  28          HD11      ILE  28  53.849  10.078 -13.932
  178   2HD1  ILE  28          HD12      ILE  28  55.600  10.265 -13.948
  179   3HD1  ILE  28          HD13      ILE  28  54.732  10.234 -12.417
  180    H    LEU  29           HN       LEU  29  50.490   8.693 -11.726
  181    HA   LEU  29           HA       LEU  29  49.915   6.094 -10.356
  182   1HB   LEU  29          HB2       LEU  29  48.674   8.810  -9.813
  183   2HB   LEU  29          HB1       LEU  29  48.047   7.289  -9.182
  184    HG   LEU  29           HG       LEU  29  50.869   8.290  -8.717
  185   1HD1  LEU  29          HD11      LEU  29  50.072   9.658  -7.123
  186   2HD1  LEU  29          HD12      LEU  29  49.376   8.280  -6.278
  187   3HD1  LEU  29          HD13      LEU  29  48.416   9.162  -7.462
  188   1HD2  LEU  29          HD21      LEU  29  50.347   6.488  -6.721
  189   2HD2  LEU  29          HD22      LEU  29  51.116   6.064  -8.246
  190   3HD2  LEU  29          HD23      LEU  29  49.389   5.793  -8.029
  191    H    ASN  30           HN       ASN  30  48.700   4.898 -11.761
  192    HA   ASN  30           HA       ASN  30  47.075   6.314 -13.832
  193   1HB   ASN  30          HB2       ASN  30  48.116   3.491 -13.535
  194   2HB   ASN  30          HB1       ASN  30  46.832   3.869 -14.685
  195   1HD2  ASN  30          HD21      ASN  30  49.965   5.419 -13.730
  196   2HD2  ASN  30          HD22      ASN  30  50.483   5.673 -15.326
  197    H    THR  31           HN       THR  31  45.497   6.945 -12.158
  198    HA   THR  31           HA       THR  31  43.896   4.734 -10.985
  199    HB   THR  31           HB       THR  31  42.890   6.459  -9.619
  200    HG1  THR  31           HG1      THR  31  44.363   8.550 -10.444
  201   1HG2  THR  31          HG21      THR  31  45.545   7.595  -9.388
  202   2HG2  THR  31          HG22      THR  31  45.684   5.863  -9.670
  203   3HG2  THR  31          HG23      THR  31  44.749   6.462  -8.300
  204    HA   PRO  32           HA       PRO  32  41.064   5.544 -14.496
  205   1HB   PRO  32          HB2       PRO  32  39.403   3.310 -13.778
  206   2HB   PRO  32          HB1       PRO  32  40.586   3.392 -15.092
  207   1HG   PRO  32          HG2       PRO  32  40.774   1.917 -12.654
  208   2HG   PRO  32          HG1       PRO  32  41.965   2.028 -13.955
  209   1HD   PRO  32          HD2       PRO  32  42.044   3.281 -11.319
  210   2HD   PRO  32          HD1       PRO  32  43.306   3.222 -12.564
  211    H    ASN  33           HN       ASN  33  40.724   5.943 -11.268
  212    HA   ASN  33           HA       ASN  33  37.788   6.489 -11.325
  213   1HB   ASN  33          HB2       ASN  33  39.803   6.465  -9.054
  214   2HB   ASN  33          HB1       ASN  33  38.112   6.932  -8.868
  215   1HD2  ASN  33          HD21      ASN  33  39.684   4.491  -7.832
  216   2HD2  ASN  33          HD22      ASN  33  38.746   3.163  -8.320
  217    H    CYS  34           HN       CYS  34  40.861   8.009 -11.578
  218    HA   CYS  34           HA       CYS  34  39.537  10.685 -11.594
  219   1HB   CYS  34          HB2       CYS  34  42.184  10.099 -10.239
  220   2HB   CYS  34          HB1       CYS  34  41.345  11.650 -10.304
  221    H    ALA  35           HN       ALA  35  41.340   8.440 -13.197
  222    HA   ALA  35           HA       ALA  35  42.274   8.570 -15.343
  223   1HB   ALA  35          HB1       ALA  35  41.187  11.119 -15.220
  224   2HB   ALA  35          HB2       ALA  35  42.076  10.476 -16.588
  225   3HB   ALA  35          HB3       ALA  35  42.908  11.467 -15.394
  226    H    LEU  36           HN       LEU  36  44.501  10.412 -15.961
  227    HA   LEU  36           HA       LEU  36  46.529   9.047 -14.318
  228   1HB   LEU  36          HB2       LEU  36  46.932   9.127 -16.703
  229   2HB   LEU  36          HB1       LEU  36  46.708  10.871 -16.735
  230    HG   LEU  36           HG       LEU  36  48.745  11.141 -15.318
  231   1HD1  LEU  36          HD11      LEU  36  48.814   9.083 -14.090
  232   2HD1  LEU  36          HD12      LEU  36  50.242   9.098 -15.119
  233   3HD1  LEU  36          HD13      LEU  36  48.843   8.126 -15.572
  234   1HD2  LEU  36          HD21      LEU  36  49.933  11.295 -17.225
  235   2HD2  LEU  36          HD22      LEU  36  48.635  10.455 -18.065
  236   3HD2  LEU  36          HD23      LEU  36  49.996   9.545 -17.415
  237    H    GLN  37           HN       GLN  37  47.591   9.995 -12.643
  238    HA   GLN  37           HA       GLN  37  47.666  12.975 -12.464
  239   1HB   GLN  37          HB2       GLN  37  46.739  11.080 -10.290
  240   2HB   GLN  37          HB1       GLN  37  47.224  12.748  -9.984
  241   1HG   GLN  37          HG2       GLN  37  45.509  13.526 -11.595
  242   2HG   GLN  37          HG1       GLN  37  44.998  11.854 -11.836
  243   1HE2  GLN  37          HE21      GLN  37  42.930  13.178 -10.935
  244   2HE2  GLN  37          HE22      GLN  37  42.702  13.047  -9.258
  245    H    ILE  38           HN       ILE  38  49.524  13.747 -11.443
  246    HA   ILE  38           HA       ILE  38  51.582  11.687 -10.709
  247    HB   ILE  38           HB       ILE  38  51.972  14.322 -12.145
  248   1HG1  ILE  38          HG12      ILE  38  52.184  11.438 -13.071
  249   2HG1  ILE  38          HG11      ILE  38  50.943  12.590 -13.551
  250   1HG2  ILE  38          HG21      ILE  38  53.876  13.781 -10.681
  251   2HG2  ILE  38          HG22      ILE  38  54.330  13.538 -12.361
  252   3HG2  ILE  38          HG23      ILE  38  53.943  12.153 -11.346
  253   1HD1  ILE  38          HD11      ILE  38  52.292  13.128 -15.284
  254   2HD1  ILE  38          HD12      ILE  38  53.655  12.270 -14.584
  255   3HD1  ILE  38          HD13      ILE  38  53.322  13.924 -14.104
  256    H    VAL  39           HN       VAL  39  52.559  11.989  -8.752
  257    HA   VAL  39           HA       VAL  39  51.968  14.522  -7.282
  258    HB   VAL  39           HB       VAL  39  52.507  11.694  -6.327
  259   1HG1  VAL  39          HG11      VAL  39  52.182  14.257  -4.734
  260   2HG1  VAL  39          HG12      VAL  39  53.618  13.234  -4.796
  261   3HG1  VAL  39          HG13      VAL  39  52.146  12.640  -4.039
  262   1HG2  VAL  39          HG21      VAL  39  50.095  13.321  -5.569
  263   2HG2  VAL  39          HG22      VAL  39  50.252  11.577  -5.760
  264   3HG2  VAL  39          HG23      VAL  39  50.144  12.610  -7.183
  265    H    ALA  40           HN       ALA  40  53.707  15.645  -6.481
  266    HA   ALA  40           HA       ALA  40  56.431  14.441  -6.738
  267   1HB   ALA  40          HB1       ALA  40  55.671  15.989  -8.704
  268   2HB   ALA  40          HB2       ALA  40  57.251  16.247  -7.979
  269   3HB   ALA  40          HB3       ALA  40  55.907  17.297  -7.545
  270    H    ARG  41           HN       ARG  41  57.994  15.449  -5.303
  271    HA   ARG  41           HA       ARG  41  56.672  16.890  -3.024
  272   1HB   ARG  41          HB2       ARG  41  59.196  15.220  -3.017
  273   2HB   ARG  41          HB1       ARG  41  58.444  15.968  -1.607
  274   1HG   ARG  41          HG2       ARG  41  56.323  14.644  -2.283
  275   2HG   ARG  41          HG1       ARG  41  57.398  13.711  -3.313
  276   1HD   ARG  41          HD2       ARG  41  58.766  13.102  -1.381
  277   2HD   ARG  41          HD1       ARG  41  57.759  14.096  -0.332
  278    HE   ARG  41           HE       ARG  41  55.949  12.368  -1.496
  279   1HH1  ARG  41          HH21      ARG  41  58.968  12.040   0.124
  280   2HH1  ARG  41          HH22      ARG  41  58.559  10.528   0.863
  281   1HH2  ARG  41          HH11      ARG  41  55.389  10.402  -0.537
  282   2HH2  ARG  41          HH12      ARG  41  56.529   9.600   0.490
  283    H    LEU  42           HN       LEU  42  57.482  18.830  -2.336
  284    HA   LEU  42           HA       LEU  42  59.313  20.206  -4.119
  285   1HB   LEU  42          HB2       LEU  42  58.375  21.122  -1.384
  286   2HB   LEU  42          HB1       LEU  42  59.115  22.136  -2.613
  287    HG   LEU  42           HG       LEU  42  56.470  20.689  -2.978
  288   1HD1  LEU  42          HD11      LEU  42  55.802  23.339  -2.826
  289   2HD1  LEU  42          HD12      LEU  42  57.150  23.296  -1.692
  290   3HD1  LEU  42          HD13      LEU  42  55.759  22.242  -1.448
  291   1HD2  LEU  42          HD21      LEU  42  58.041  21.650  -4.986
  292   2HD2  LEU  42          HD22      LEU  42  57.207  23.129  -4.562
  293   3HD2  LEU  42          HD23      LEU  42  56.290  21.706  -5.047
  294    H    LYS  43           HN       LYS  43  61.436  20.218  -4.029
  295    HA   LYS  43           HA       LYS  43  62.908  18.674  -2.118
  296   1HB   LYS  43          HB2       LYS  43  63.638  19.230  -4.465
  297   2HB   LYS  43          HB1       LYS  43  63.984  20.866  -3.906
  298   1HG   LYS  43          HG2       LYS  43  65.609  20.022  -2.301
  299   2HG   LYS  43          HG1       LYS  43  65.204  18.357  -2.724
  300   1HD   LYS  43          HD2       LYS  43  65.940  18.773  -5.047
  301   2HD   LYS  43          HD1       LYS  43  66.377  20.423  -4.605
  302   1HE   LYS  43          HE2       LYS  43  68.025  19.599  -3.006
  303   2HE   LYS  43          HE1       LYS  43  67.545  17.933  -3.332
  304   1HZ   LYS  43          HZ1       LYS  43  68.192  19.395  -5.709
  305   2HZ   LYS  43          HZ2       LYS  43  68.755  17.882  -5.180
  306   3HZ   LYS  43          HZ3       LYS  43  69.498  19.308  -4.629
  307    H    ASN  44           HN       ASN  44  62.168  22.131  -2.329
  308    HA   ASN  44           HA       ASN  44  63.986  23.132  -0.433
  309   1HB   ASN  44          HB2       ASN  44  61.119  23.915  -1.006
  310   2HB   ASN  44          HB1       ASN  44  62.176  24.841   0.061
  311   1HD2  ASN  44          HD21      ASN  44  61.033  25.117  -2.927
  312   2HD2  ASN  44          HD22      ASN  44  62.391  25.705  -3.758
  313    H    ASN  45           HN       ASN  45  60.572  22.547   0.433
  314    HA   ASN  45           HA       ASN  45  61.449  21.971   3.211
  315   1HB   ASN  45          HB2       ASN  45  58.859  22.756   1.904
  316   2HB   ASN  45          HB1       ASN  45  58.858  22.094   3.541
  317   1HD2  ASN  45          HD21      ASN  45  58.206  24.889   2.671
  318   2HD2  ASN  45          HD22      ASN  45  59.298  25.894   3.497
  319    H    ASN  46           HN       ASN  46  61.058  20.054   0.576
  320    HA   ASN  46           HA       ASN  46  60.645  17.752   0.305
  321   1HB   ASN  46          HB2       ASN  46  60.745  17.649   3.333
  322   2HB   ASN  46          HB1       ASN  46  61.009  16.317   2.212
  323   1HD2  ASN  46          HD21      ASN  46  62.912  16.665   0.627
  324   2HD2  ASN  46          HD22      ASN  46  64.275  17.484   1.220
  325    H    ARG  47           HN       ARG  47  58.413  19.656   0.659
  326    HA   ARG  47           HA       ARG  47  56.343  18.223   2.154
  327   1HB   ARG  47          HB2       ARG  47  56.092  20.479   0.150
  328   2HB   ARG  47          HB1       ARG  47  54.762  19.829   1.109
  329   1HG   ARG  47          HG2       ARG  47  56.123  20.352   3.170
  330   2HG   ARG  47          HG1       ARG  47  57.238  21.210   2.116
  331   1HD   ARG  47          HD2       ARG  47  55.389  22.659   1.347
  332   2HD   ARG  47          HD1       ARG  47  54.275  21.780   2.375
  333    HE   ARG  47           HE       ARG  47  56.593  22.810   3.839
  334   1HH1  ARG  47          HH21      ARG  47  53.553  23.645   2.452
  335   2HH1  ARG  47          HH22      ARG  47  53.335  25.038   3.458
  336   1HH2  ARG  47          HH11      ARG  47  56.341  24.614   5.139
  337   2HH2  ARG  47          HH12      ARG  47  54.918  25.589   4.980
  338    H    GLN  48           HN       GLN  48  54.227  17.808   0.899
  339    HA   GLN  48           HA       GLN  48  54.857  16.223  -1.569
  340   1HB   GLN  48          HB2       GLN  48  54.101  14.852   0.373
  341   2HB   GLN  48          HB1       GLN  48  52.611  15.795   0.425
  342   1HG   GLN  48          HG2       GLN  48  52.007  15.050  -1.815
  343   2HG   GLN  48          HG1       GLN  48  53.550  14.210  -1.986
  344   1HE2  GLN  48          HE21      GLN  48  51.710  12.394  -2.336
  345   2HE2  GLN  48          HE22      GLN  48  51.310  11.518  -0.940
  346    H    VAL  49           HN       VAL  49  54.215  17.389  -3.291
  347    HA   VAL  49           HA       VAL  49  51.599  18.856  -3.136
  348    HB   VAL  49           HB       VAL  49  54.239  19.644  -4.413
  349   1HG1  VAL  49          HG11      VAL  49  53.100  20.834  -5.992
  350   2HG1  VAL  49          HG12      VAL  49  52.392  21.795  -4.700
  351   3HG1  VAL  49          HG13      VAL  49  51.553  20.384  -5.295
  352   1HG2  VAL  49          HG21      VAL  49  53.939  20.072  -1.993
  353   2HG2  VAL  49          HG22      VAL  49  52.479  20.995  -2.346
  354   3HG2  VAL  49          HG23      VAL  49  54.046  21.574  -2.911
  355    H    CYS  50           HN       CYS  50  50.473  18.959  -5.211
  356    HA   CYS  50           HA       CYS  50  51.022  16.581  -6.912
  357   1HB   CYS  50          HB2       CYS  50  48.579  18.256  -6.354
  358   2HB   CYS  50          HB1       CYS  50  48.650  17.139  -7.718
  359    H    ILE  51           HN       ILE  51  51.592  16.855  -9.013
  360    HA   ILE  51           HA       ILE  51  51.780  19.681 -10.023
  361    HB   ILE  51           HB       ILE  51  53.330  17.303 -11.041
  362   1HG1  ILE  51          HG12      ILE  51  53.855  17.485  -8.661
  363   2HG1  ILE  51          HG11      ILE  51  55.205  18.105  -9.606
  364   1HG2  ILE  51          HG21      ILE  51  53.063  19.535 -12.315
  365   2HG2  ILE  51          HG22      ILE  51  54.696  18.917 -12.077
  366   3HG2  ILE  51          HG23      ILE  51  54.096  20.223 -11.065
  367   1HD1  ILE  51          HD11      ILE  51  54.240  20.431  -9.266
  368   2HD1  ILE  51          HD12      ILE  51  54.852  19.654  -7.808
  369   3HD1  ILE  51          HD13      ILE  51  53.121  19.715  -8.110
  370    H    ASP  52           HN       ASP  52  50.851  20.196 -11.942
  371    HA   ASP  52           HA       ASP  52  48.805  18.520 -13.019
  372   1HB   ASP  52          HB2       ASP  52  48.873  21.035 -13.067
  373   2HB   ASP  52          HB1       ASP  52  50.100  20.921 -14.327
  374    HA   PRO  53           HA       PRO  53  51.663  16.097 -15.583
  375   1HB   PRO  53          HB2       PRO  53  49.801  14.638 -17.004
  376   2HB   PRO  53          HB1       PRO  53  50.289  14.254 -15.343
  377   1HG   PRO  53          HG2       PRO  53  47.881  15.730 -16.302
  378   2HG   PRO  53          HG1       PRO  53  48.016  14.494 -15.037
  379   1HD   PRO  53          HD2       PRO  53  47.854  17.117 -14.440
  380   2HD   PRO  53          HD1       PRO  53  48.826  16.004 -13.455
  381    H    LYS  54           HN       LYS  54  50.055  18.742 -16.519
  382    HA   LYS  54           HA       LYS  54  50.339  18.275 -19.453
  383   1HB   LYS  54          HB2       LYS  54  49.077  20.582 -17.943
  384   2HB   LYS  54          HB1       LYS  54  49.146  20.425 -19.699
  385   1HG   LYS  54          HG2       LYS  54  48.031  18.100 -19.316
  386   2HG   LYS  54          HG1       LYS  54  47.639  18.714 -17.715
  387   1HD   LYS  54          HD2       LYS  54  46.225  20.402 -18.559
  388   2HD   LYS  54          HD1       LYS  54  46.929  20.325 -20.170
  389   1HE   LYS  54          HE2       LYS  54  45.216  18.950 -20.769
  390   2HE   LYS  54          HE1       LYS  54  45.864  17.723 -19.686
  391   1HZ   LYS  54          HZ1       LYS  54  43.951  19.868 -18.959
  392   2HZ   LYS  54          HZ2       LYS  54  44.619  18.747 -17.871
  393   3HZ   LYS  54          HZ3       LYS  54  43.601  18.217 -19.123
  394    H    LEU  55           HN       LEU  55  52.271  19.399 -16.940
  395    HA   LEU  55           HA       LEU  55  53.457  21.665 -18.329
  396   1HB   LEU  55          HB2       LEU  55  54.610  19.932 -16.136
  397   2HB   LEU  55          HB1       LEU  55  55.279  21.464 -16.673
  398    HG   LEU  55           HG       LEU  55  52.518  21.069 -15.478
  399   1HD1  LEU  55          HD11      LEU  55  54.600  20.857 -13.965
  400   2HD1  LEU  55          HD12      LEU  55  53.372  22.022 -13.479
  401   3HD1  LEU  55          HD13      LEU  55  54.845  22.575 -14.274
  402   1HD2  LEU  55          HD21      LEU  55  53.951  23.428 -16.691
  403   2HD2  LEU  55          HD22      LEU  55  52.840  23.704 -15.350
  404   3HD2  LEU  55          HD23      LEU  55  52.257  22.957 -16.833
  405    H    LYS  56           HN       LYS  56  55.215  21.703 -19.696
  406    HA   LYS  56           HA       LYS  56  55.738  19.369 -21.255
  407   1HB   LYS  56          HB2       LYS  56  57.142  22.036 -21.079
  408   2HB   LYS  56          HB1       LYS  56  57.585  20.788 -22.246
  409   1HG   LYS  56          HG2       LYS  56  55.237  20.762 -23.067
  410   2HG   LYS  56          HG1       LYS  56  54.859  22.082 -21.960
  411   1HD   LYS  56          HD2       LYS  56  56.349  23.582 -23.079
  412   2HD   LYS  56          HD1       LYS  56  57.072  22.276 -24.014
  413   1HE   LYS  56          HE2       LYS  56  55.599  22.832 -25.667
  414   2HE   LYS  56          HE1       LYS  56  54.333  22.131 -24.665
  415   1HZ   LYS  56          HZ1       LYS  56  53.621  24.147 -23.990
  416   2HZ   LYS  56          HZ2       LYS  56  54.285  24.626 -25.479
  417   3HZ   LYS  56          HZ3       LYS  56  55.162  24.855 -24.042
  418    H    TRP  57           HN       TRP  57  57.724  20.909 -18.690
  419    HA   TRP  57           HA       TRP  57  59.981  19.213 -19.096
  420   1HB   TRP  57          HB2       TRP  57  60.744  19.909 -16.930
  421   2HB   TRP  57          HB1       TRP  57  59.957  21.291 -17.683
  422    HD1  TRP  57           HD1      TRP  57  57.583  22.035 -16.730
  423    HE1  TRP  57           HE1      TRP  57  56.480  21.640 -14.435
  424    HE3  TRP  57           HE3      TRP  57  60.456  18.177 -15.024
  425    HZ2  TRP  57           HZ2      TRP  57  56.781  19.919 -12.174
  426    HZ3  TRP  57           HZ3      TRP  57  60.028  17.181 -12.798
  427    HH2  TRP  57           HH2      TRP  57  58.190  18.041 -11.377
  428    H    ILE  58           HN       ILE  58  56.911  18.611 -17.627
  429    HA   ILE  58           HA       ILE  58  57.717  16.274 -16.095
  430    HB   ILE  58           HB       ILE  58  55.065  17.146 -17.238
  431   1HG1  ILE  58          HG12      ILE  58  55.990  16.905 -14.364
  432   2HG1  ILE  58          HG11      ILE  58  56.080  18.399 -15.290
  433   1HG2  ILE  58          HG21      ILE  58  54.620  14.880 -17.158
  434   2HG2  ILE  58          HG22      ILE  58  54.317  15.272 -15.478
  435   3HG2  ILE  58          HG23      ILE  58  55.856  14.564 -15.940
  436   1HD1  ILE  58          HD11      ILE  58  53.508  17.905 -15.752
  437   2HD1  ILE  58          HD12      ILE  58  54.004  18.640 -14.240
  438   3HD1  ILE  58          HD13      ILE  58  53.658  16.918 -14.301
  439    H    GLN  59           HN       GLN  59  56.352  16.804 -19.333
  440    HA   GLN  59           HA       GLN  59  56.254  14.039 -20.055
  441   1HB   GLN  59          HB2       GLN  59  55.157  15.959 -21.290
  442   2HB   GLN  59          HB1       GLN  59  56.744  16.367 -21.934
  443   1HG   GLN  59          HG2       GLN  59  56.575  14.757 -23.542
  444   2HG   GLN  59          HG1       GLN  59  56.254  13.517 -22.335
  445   1HE2  GLN  59          HE21      GLN  59  54.462  12.438 -23.247
  446   2HE2  GLN  59          HE22      GLN  59  53.007  13.203 -23.670
  447    H    GLU  60           HN       GLU  60  58.826  16.473 -20.355
  448    HA   GLU  60           HA       GLU  60  60.642  14.829 -21.834
  449   1HB   GLU  60          HB2       GLU  60  61.207  17.054 -19.848
  450   2HB   GLU  60          HB1       GLU  60  62.409  16.343 -20.926
  451   1HG   GLU  60          HG2       GLU  60  61.041  17.009 -22.880
  452   2HG   GLU  60          HG1       GLU  60  59.866  17.749 -21.793
  453    H    TYR  61           HN       TYR  61  60.065  15.212 -18.353
  454    HA   TYR  61           HA       TYR  61  62.225  13.601 -17.426
  455   1HB   TYR  61          HB2       TYR  61  60.829  15.034 -15.944
  456   2HB   TYR  61          HB1       TYR  61  59.471  13.935 -16.196
  457    HD1  TYR  61           HD1      TYR  61  63.059  13.931 -15.110
  458    HD2  TYR  61           HD2      TYR  61  59.191  12.093 -14.762
  459    HE1  TYR  61           HE1      TYR  61  63.934  12.422 -13.350
  460    HE2  TYR  61           HE2      TYR  61  60.069  10.585 -12.998
  461    HH   TYR  61           HH       TYR  61  63.513  10.575 -12.150
  462    H    LEU  62           HN       LEU  62  58.921  12.771 -18.394
  463    HA   LEU  62           HA       LEU  62  59.132   9.948 -17.757
  464   1HB   LEU  62          HB2       LEU  62  57.280  11.530 -19.550
  465   2HB   LEU  62          HB1       LEU  62  57.110   9.798 -19.282
  466    HG   LEU  62           HG       LEU  62  57.170  11.848 -17.054
  467   1HD1  LEU  62          HD11      LEU  62  55.069  12.416 -17.633
  468   2HD1  LEU  62          HD12      LEU  62  54.559  10.775 -17.255
  469   3HD1  LEU  62          HD13      LEU  62  55.009  11.198 -18.905
  470   1HD2  LEU  62          HD21      LEU  62  55.826   9.601 -16.139
  471   2HD2  LEU  62          HD22      LEU  62  57.527   9.945 -15.849
  472   3HD2  LEU  62          HD23      LEU  62  57.059   8.883 -17.172
  473    H    GLU  63           HN       GLU  63  59.875  11.938 -20.529
  474    HA   GLU  63           HA       GLU  63  60.147   9.729 -22.394
  475   1HB   GLU  63          HB2       GLU  63  59.775  12.220 -22.946
  476   2HB   GLU  63          HB1       GLU  63  61.499  12.421 -22.643
  477   1HG   GLU  63          HG2       GLU  63  62.063  10.867 -24.401
  478   2HG   GLU  63          HG1       GLU  63  60.373  10.404 -24.607
  479    H    LYS  64           HN       LYS  64  62.332  11.509 -20.249
  480    HA   LYS  64           HA       LYS  64  64.707  10.126 -21.222
  481   1HB   LYS  64          HB2       LYS  64  64.237  11.790 -18.729
  482   2HB   LYS  64          HB1       LYS  64  65.810  11.184 -19.245
  483   1HG   LYS  64          HG2       LYS  64  65.572  12.410 -21.382
  484   2HG   LYS  64          HG1       LYS  64  64.022  13.045 -20.835
  485   1HD   LYS  64          HD2       LYS  64  65.161  14.099 -18.893
  486   2HD   LYS  64          HD1       LYS  64  66.707  13.512 -19.507
  487   1HE   LYS  64          HE2       LYS  64  66.084  14.740 -21.700
  488   2HE   LYS  64          HE1       LYS  64  64.866  15.566 -20.728
  489   1HZ   LYS  64          HZ1       LYS  64  67.802  15.622 -20.428
  490   2HZ   LYS  64          HZ2       LYS  64  66.775  16.059 -19.148
  491   3HZ   LYS  64          HZ3       LYS  64  66.732  16.925 -20.609
  492    H    ALA  65           HN       ALA  65  62.220   9.440 -18.906
  493    HA   ALA  65           HA       ALA  65  63.894   7.450 -17.478
  494   1HB   ALA  65          HB1       ALA  65  61.803   7.077 -16.149
  495   2HB   ALA  65          HB2       ALA  65  60.995   8.282 -17.150
  496   3HB   ALA  65          HB3       ALA  65  62.348   8.754 -16.122
  497    H    LEU  66           HN       LEU  66  61.591   7.590 -20.085
  498    HA   LEU  66           HA       LEU  66  60.922   4.730 -19.909
  499   1HB   LEU  66          HB2       LEU  66  60.210   6.935 -21.844
  500   2HB   LEU  66          HB1       LEU  66  59.782   5.256 -22.161
  501    HG   LEU  66           HG       LEU  66  59.034   6.745 -19.625
  502   1HD1  LEU  66          HD11      LEU  66  57.809   7.854 -21.307
  503   2HD1  LEU  66          HD12      LEU  66  56.692   6.614 -20.739
  504   3HD1  LEU  66          HD13      LEU  66  57.578   6.378 -22.245
  505   1HD2  LEU  66          HD21      LEU  66  58.572   3.967 -20.671
  506   2HD2  LEU  66          HD22      LEU  66  57.244   4.732 -19.801
  507   3HD2  LEU  66          HD23      LEU  66  58.803   4.523 -19.014
  508    H    ASN  67           HN       ASN  67  62.793   6.813 -22.165
  509    HA   ASN  67           HA       ASN  67  63.577   4.528 -23.770
  510   1HB   ASN  67          HB2       ASN  67  64.472   7.399 -23.639
  511   2HB   ASN  67          HB1       ASN  67  65.406   6.231 -24.574
  512   1HD2  ASN  67          HD21      ASN  67  62.925   8.443 -24.935
  513   2HD2  ASN  67          HD22      ASN  67  62.113   7.732 -26.245
  514    H    LYS  68           HN       LYS  68  65.030   6.171 -20.989
  515    HA   LYS  68           HA       LYS  68  67.489   4.600 -21.176
  516   1HB   LYS  68          HB2       LYS  68  66.334   6.432 -19.064
  517   2HB   LYS  68          HB1       LYS  68  67.796   5.493 -18.767
  518   1HG   LYS  68          HG2       LYS  68  68.790   6.494 -20.847
  519   2HG   LYS  68          HG1       LYS  68  67.372   7.531 -20.971
  520   1HD   LYS  68          HD2       LYS  68  68.167   8.970 -19.381
  521   2HD   LYS  68          HD1       LYS  68  68.539   7.656 -18.270
  522   1HE   LYS  68          HE2       LYS  68  70.641   7.219 -19.534
  523   2HE   LYS  68          HE1       LYS  68  70.279   8.597 -20.573
  524   1HZ   LYS  68          HZ1       LYS  68  71.555   9.608 -19.008
  525   2HZ   LYS  68          HZ2       LYS  68  71.104   8.540 -17.767
  526   3HZ   LYS  68          HZ3       LYS  68  70.047   9.779 -18.253