*HEADER   IMMUNOGLOBULIN-LIKE DOMAIN              02-FEB-96   1TIT    
*TITLE    TITIN, IG REPEAT 27, NMR, MINIMIZED AVERAGE STRUCTURE       
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: TITIN, I27;                                      
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 SYNONYM: CONNECTIN I27, TITIN IG REPEAT 27;                
*COMPND  5 ENGINEERED: YES;                                           
*COMPND  6 OTHER_DETAILS: SOLUTION STRUCTURE, T=308K, PH 4.5, 10MM    
*COMPND  7 ACETATE BUFFER                                             
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                         
*SOURCE  3 ORGANISM_COMMON: HUMAN;                                    
*SOURCE  4 ORGAN: HEART;                                              
*SOURCE  5 TISSUE: MUSCLE;                                            
*SOURCE  6 ORGANELLE: SARCOMERE;                                      
*SOURCE  7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                       
*SOURCE  8 EXPRESSION_SYSTEM_STRAIN: BL21;                            
*SOURCE  9 EXPRESSION_SYSTEM_PLASMID: PET8C;                          
*SOURCE 10 EXPRESSION_SYSTEM_GENE: TITIN GENE                         
*KEYWDS   MUSCLE PROTEIN, IMMUNOGLOBULIN-LIKE DOMAIN                  
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   S.IMPROTA,A.S.POLITOU,A.PASTORE                             
*REVDAT  1   11-JUL-96 1TIT    0                                      

!! unambiguous distance restraints
!! the residue numbers are shifted by 2 
!! with respect to the deposited sequence 
!! (i.e. Leu1-> resid 3; Ile2 -> resid 4 etc.)
!
! intraresidue NOEs
!
assign (resid 3 and name ha ) (resid 3 and name hn ) 3.30 8.00 0.50 !   
assign (resid 3 and name hd# ) (resid 3 and name hn ) 5.40 8.00 0.50 !              
assign (resid 3 and name ha ) (resid 3 and name hd# ) 4.30 8.00 0.50 !              
assign (resid 4 and name ha ) (resid 4 and name hd1# ) 3.60 8.00 0.50 !              
assign (resid 4 and name ha ) (resid 4 and name hg2# ) 2.90 8.00 0.50 !              
assign (resid 5 and name hb2 ) (resid 5 and name hn ) 3.30 8.00 0.50 !              
assign (resid 6 and name ha ) (resid 6 and name hn ) 3.30 8.00 0.50 !              
assign (resid 6 and name hg1# ) (resid 6 and name hn ) 3.50 8.00 0.50 !              
assign (resid 6 and name hg2# ) (resid 6 and name hn ) 3.00 8.00 0.50 !              
assign (resid 6 and name ha ) (resid 6 and name hg1# ) 3.00 8.00 0.50 !              
assign (resid 6 and name ha ) (resid 6 and name hg2# ) 3.00 8.00 0.50 !              
assign (resid 7 and name ha ) (resid 7 and name hn ) 3.50 8.00 0.50 !              
assign (resid 7 and name hb# ) (resid 7 and name hn ) 3.60 8.00 0.50 !              
assign (resid 7 and name hg2 ) (resid 7 and name hn ) 3.60 8.00 0.50 !              
assign (resid 7 and name ha ) (resid 7 and name hg2 ) 2.60 8.00 0.50 !              
assign (resid 8 and name ha ) (resid 8 and name hn ) 3.20 8.00 0.50 !              
assign (resid 8 and name hb# ) (resid 8 and name hn ) 3.20 8.00 0.50 !              
assign (resid 8 and name hg# ) (resid 8 and name hn ) 3.60 8.00 0.50 !              
assign (resid 9 and name hd2 ) (resid 9 and name hd1 ) 1.80 8.00 0.50 !              
assign (resid 10 and name hg ) (resid 10 and name hn ) 3.40 8.00 0.50 !              
assign (resid 10 and name hb# ) (resid 10 and name hn ) 3.00 8.00 0.50 !              
assign (resid 10 and name hd1# ) (resid 10 and name hn ) 3.30 8.00 0.50 !              
assign (resid 10 and name hd2# ) (resid 10 and name hn ) 3.60 8.00 0.50 !              
assign (resid 10 and name ha ) (resid 10 and name hg ) 3.40 8.00 0.50 !              
assign (resid 10 and name ha ) (resid 10 and name hd2# ) 2.40 8.00 0.50 !              
assign (resid 11 and name ha ) (resid 11 and name hn ) 3.50 8.00 0.50 !              
assign (resid 11 and name hb1 ) (resid 11 and name hn ) 3.80 8.00 0.50 !              
assign (resid 11 and name ha ) (resid 11 and name hb1 ) 2.80 8.00 0.50 !              
assign (resid 11 and name hb1 ) (resid 11 and name hd# ) 4.30 8.00 0.50 !              
assign (resid 11 and name hb2 ) (resid 11 and name hd# ) 4.20 8.00 0.50 !              
assign (resid 11 and name ha ) (resid 11 and name hd# ) 4.30 8.00 0.50 !              
assign (resid 11 and name hn ) (resid 11 and name hd# ) 4.90 8.00 0.50 !              
assign (resid 12 and name ha1 ) (resid 12 and name ha2 ) 2.00 8.00 0.50 !              
assign (resid 13 and name ha ) (resid 13 and name hn ) 3.30 8.00 0.50 !              
assign (resid 13 and name hb ) (resid 13 and name hn ) 3.10 8.00 0.50 !              
assign (resid 13 and name ha ) (resid 13 and name hb ) 3.10 8.00 0.50 !              
assign (resid 13 and name hg1# ) (resid 13 and name hn ) 3.30 8.00 0.50 !              
assign (resid 13 and name hg2# ) (resid 13 and name hn ) 3.50 8.00 0.50 !              
assign (resid 13 and name ha ) (resid 13 and name hg1# ) 2.50 8.00 0.50 !              
assign (resid 13 and name ha ) (resid 13 and name hg2# ) 3.10 8.00 0.50 !              
assign (resid 14 and name hg1 ) (resid 14 and name hn ) 3.40 8.00 0.50 !              
assign (resid 14 and name ha ) (resid 14 and name hn ) 3.50 8.00 0.50 !              
assign (resid 14 and name ha ) (resid 14 and name hb1 ) 2.80 8.00 0.50 !              
assign (resid 14 and name ha ) (resid 14 and name hb2 ) 2.90 8.00 0.50 !              
assign (resid 14 and name ha ) (resid 14 and name hg2 ) 3.90 8.00 0.50 !              
assign (resid 15 and name hb ) (resid 15 and name hg1# ) 2.40 8.00 0.50 !              
assign (resid 15 and name hg1# ) (resid 15 and name hn ) 3.00 8.00 0.50 !              
assign (resid 15 and name hg2# ) (resid 15 and name hn ) 3.70 8.00 0.50 !              
assign (resid 16 and name hb2 ) (resid 16 and name hd# ) 4.00 8.00 0.50 !              
assign (resid 16 and name ha ) (resid 16 and name hb2 ) 2.90 8.00 0.50 !              
assign (resid 16 and name ha ) (resid 16 and name hb1 ) 2.60 8.00 0.50 !              
assign (resid 17 and name ha ) (resid 17 and name hn ) 3.20 8.00 0.50 !              
assign (resid 17 and name hg# ) (resid 17 and name hn ) 3.70 8.00 0.50 !              
assign (resid 17 and name ha ) (resid 17 and name hg# ) 2.50 8.00 0.50 !
assign (resid 17 and name hb ) (resid 17 and name hg# ) 2.30 8.00 0.50 !              
assign (resid 18 and name ha1 ) (resid 18 and name hn ) 2.90 8.00 0.50 !              
assign (resid 18 and name ha2 ) (resid 18 and name hn ) 3.20 8.00 0.50 !              
assign (resid 19 and name ha ) (resid 19 and name hn ) 3.20 8.00 0.50 !              
assign (resid 19 and name hb2 ) (resid 19 and name hn ) 3.30 8.00 0.50 !              
assign (resid 19 and name hb1 ) (resid 19 and name hn ) 3.30 8.00 0.50 !              
assign (resid 19 and name hg1 ) (resid 19 and name hn ) 2.80 8.00 0.50 !              
assign (resid 20 and name ha ) (resid 20 and name hn ) 4.30 8.00 0.50 !              
assign (resid 20 and name hb ) (resid 20 and name hg2# ) 3.00 8.00 0.50 !              
assign (resid 20 and name hg2# ) (resid 20 and name hn ) 3.70 8.00 0.50 !              
assign (resid 20 and name ha ) (resid 20 and name hb ) 2.90 8.00 0.50 !              
assign (resid 21 and name ha ) (resid 21 and name hn ) 3.30 8.00 0.50 !              
assign (resid 21 and name hb# ) (resid 21 and name hn ) 2.90 8.00 0.50 !              
assign (resid 22 and name ha ) (resid 22 and name hn ) 3.40 8.00 0.50 !              
assign (resid 22 and name hb1 ) (resid 22 and name hn ) 3.40 8.00 0.50 !              
assign (resid 22 and name ha ) (resid 22 and name hb1 ) 2.80 8.00 0.50 !              
assign (resid 22 and name ha ) (resid 22 and name hb2 ) 2.80 8.00 0.50 !              
assign (resid 22 and name hb1 ) (resid 22 and name hd2 ) 3.80 8.00 0.50 !              
assign (resid 23 and name hb2 ) (resid 23 and name hn ) 3.10 8.00 0.50 !              
assign (resid 23 and name hb1 ) (resid 23 and name hn ) 3.80 8.00 0.50 !              
assign (resid 23 and name hb1 ) (resid 23 and name hd# ) 3.80 8.00 0.50 !              
assign (resid 23 and name hb2 ) (resid 23 and name hd# ) 3.70 8.00 0.50 !              
assign (resid 23 and name hn ) (resid 23 and name hd# ) 4.10 8.00 0.50 !              
assign (resid 23 and name hb2 ) (resid 23 and name hb1 ) 2.10 8.00 0.50 !              
assign (resid 23 and name ha ) (resid 23 and name hb1 ) 2.70 8.00 0.50 !              
assign (resid 24 and name ha ) (resid 24 and name hb2 ) 3.10 8.00 0.50 !              
assign (resid 24 and name ha ) (resid 24 and name hb1 ) 3.30 8.00 0.50 !              
assign (resid 24 and name ha ) (resid 24 and name hg# ) 3.70 8.00 0.50 !              
assign (resid 24 and name ha ) (resid 24 and name hn ) 3.30 8.00 0.50 !              
assign (resid 25 and name hb ) (resid 25 and name hn ) 3.40 8.00 0.50 !
assign (resid 25 and name hg2# ) (resid 25 and name hb ) 2.50 8.00 0.50 !              
assign (resid 25 and name hg2# ) (resid 25 and name hn ) 2.90 8.00 0.50 !              
assign (resid 25 and name ha ) (resid 25 and name hg2# ) 3.40 8.00 0.50 !              
assign (resid 26 and name ha ) (resid 26 and name hn ) 3.70 8.00 0.50 !              
assign (resid 26 and name ha ) (resid 26 and name hb# ) 2.80 8.00 0.50 !              
assign (resid 26 and name ha ) (resid 26 and name hg2 ) 3.30 8.00 0.50 !              
assign (resid 26 and name ha ) (resid 26 and name hg1 ) 3.50 8.00 0.50 !              
assign (resid 27 and name hb2 ) (resid 27 and name hn ) 3.00 8.00 0.50 !              
assign (resid 27 and name hd1# ) (resid 27 and name hn ) 3.70 8.00 0.50 !              
assign (resid 27 and name ha ) (resid 27 and name hb1 ) 3.10 8.00 0.50 !              
assign (resid 27 and name ha ) (resid 27 and name hd2# ) 2.60 8.00 0.50 !              
assign (resid 28 and name ha ) (resid 28 and name hn ) 3.40 8.00 0.50 !              
assign (resid 29 and name ha ) (resid 29 and name hn ) 3.00 8.00 0.50 !              
assign (resid 29 and name hb# ) (resid 29 and name hn ) 3.20 8.00 0.50 !              
assign (resid 29 and name hg2 ) (resid 29 and name hn ) 3.10 8.00 0.50 !              
assign (resid 29 and name ha ) (resid 29 and name hb# ) 2.90 8.00 0.50 !              
assign (resid 29 and name ha ) (resid 29 and name hg2 ) 3.10 8.00 0.50 !              
assign (resid 29 and name ha ) (resid 29 and name hg1 ) 2.80 8.00 0.50 !              
assign (resid 31 and name ha ) (resid 31 and name hn ) 2.80 8.00 0.50 !              
assign (resid 31 and name hb2 ) (resid 31 and name hn ) 3.60 8.00 0.50 !              
assign (resid 31 and name hb1 ) (resid 31 and name hn ) 3.70 8.00 0.50 !              
assign (resid 31 and name hb2 ) (resid 31 and name hb1 ) 1.90 8.00 0.50 !              
assign (resid 32 and name ha ) (resid 32 and name hn ) 3.50 8.00 0.50 !              
assign (resid 32 and name hg# ) (resid 32 and name hn ) 3.70 8.00 0.50 !              
assign (resid 33 and name ha ) (resid 33 and name hn ) 3.60 8.00 0.50 !              
assign (resid 33 and name hb1 ) (resid 33 and name hn ) 3.30 8.00 0.50 !              
assign (resid 33 and name hb2 ) (resid 33 and name hn ) 3.70 8.00 0.50 !              
assign (resid 33 and name hb2 ) (resid 33 and name hd2 ) 3.90 8.00 0.50 !              
assign (resid 33 and name ha ) (resid 33 and name hb2 ) 2.70 8.00 0.50 !              
assign (resid 34 and name ha2 ) (resid 34 and name hn ) 3.30 8.00 0.50 !              
assign (resid 35 and name ha ) (resid 35 and name hn ) 3.40 8.00 0.50 !              
assign (resid 35 and name hg1 ) (resid 35 and name he21 ) 3.60 8.00 0.50 !              
assign (resid 35 and name hg1 ) (resid 35 and name he22 ) 3.80 8.00 0.50 !              
assign (resid 36 and name hb2 ) (resid 36 and name he3 ) 3.00 8.00 0.50 !              
assign (resid 36 and name hb1 ) (resid 36 and name HD1 ) 3.10 8.00 0.50 !              
assign (resid 36 and name ha ) (resid 36 and name hb1 ) 2.80 8.00 0.50 !              
assign (resid 36 and name ha ) (resid 36 and name he3 ) 3.30 8.00 0.50 !              
assign (resid 37 and name ha ) (resid 37 and name hn ) 3.30 8.00 0.50 !              
assign (resid 37 and name hb1 ) (resid 37 and name hn ) 3.50 8.00 0.50 !              
assign (resid 37 and name hg# ) (resid 37 and name hn ) 3.20 8.00 0.50 !              
assign (resid 38 and name hd# ) (resid 38 and name hn ) 4.40 8.00 0.50 !              
assign (resid 38 and name hg ) (resid 38 and name hn ) 3.30 8.00 0.50 !              
assign (resid 38 and name ha ) (resid 38 and name hb# ) 2.60 8.00 0.50 !              
assign (resid 38 and name ha ) (resid 38 and name hd# ) 3.80 8.00 0.50 !              
assign (resid 39 and name ha ) (resid 39 and name hn ) 2.70 8.00 0.50 !              
assign (resid 39 and name hb2 ) (resid 39 and name hn ) 3.60 8.00 0.50 !              
assign (resid 39 and name hg# ) (resid 39 and name hn ) 3.40 8.00 0.50 !              
assign (resid 39 and name hd# ) (resid 39 and name hn ) 4.60 8.00 0.50 !              
assign (resid 39 and name ha ) (resid 39 and name hb2 ) 2.30 8.00 0.50 !              
assign (resid 39 and name ha ) (resid 39 and name hg# ) 3.10 8.00 0.50 !              
assign (resid 39 and name ha ) (resid 39 and name hd# ) 3.70 8.00 0.50 !              
assign (resid 40 and name ha1 ) (resid 40 and name hn ) 2.80 8.00 0.50 !              
assign (resid 40 and name ha2 ) (resid 40 and name hn ) 3.20 8.00 0.50 !              
assign (resid 40 and name ha1 ) (resid 40 and name ha2 ) 2.00 8.00 0.50 !              
assign (resid 41 and name ha ) (resid 41 and name hn ) 3.20 8.00 0.50 !              
assign (resid 41 and name hb1 ) (resid 41 and name hn ) 2.90 8.00 0.50 !              
assign (resid 41 and name hb2 ) (resid 41 and name hn ) 3.70 8.00 0.50 !              
assign (resid 41 and name hg2 ) (resid 41 and name hn ) 3.30 8.00 0.50 !              
assign (resid 41 and name hg1 ) (resid 41 and name hn ) 4.00 8.00 0.50 !              
assign (resid 41 and name ha ) (resid 41 and name hb1 ) 3.00 8.00 0.50 !              
assign (resid 41 and name ha ) (resid 41 and name hb2 ) 2.50 8.00 0.50 !              
assign (resid 41 and name ha ) (resid 41 and name hg2 ) 2.90 8.00 0.50 !              
assign (resid 43 and name ha ) (resid 43 and name hn ) 2.60 8.00 0.50 !              
assign (resid 43 and name hg ) (resid 43 and name hn ) 3.10 8.00 0.50 !              
assign (resid 43 and name hd1# ) (resid 43 and name hn ) 3.10 8.00 0.50 !              
assign (resid 43 and name hd2# ) (resid 43 and name hn ) 3.70 8.00 0.50 !              
assign (resid 44 and name ha ) (resid 44 and name hn ) 3.10 8.00 0.50 !              
assign (resid 44 and name hb ) (resid 44 and name hg2# ) 2.60 8.00 0.50 !              
assign (resid 44 and name ha ) (resid 44 and name hb ) 2.70 8.00 0.50 !              
assign (resid 45 and name hb# ) (resid 45 and name hn ) 3.10 8.00 0.50 !              
assign (resid 45 and name ha ) (resid 45 and name hb# ) 2.70 8.00 0.50 !              
assign (resid 46 and name ha ) (resid 46 and name hn ) 3.50 8.00 0.50 !              
assign (resid 48 and name ha ) (resid 48 and name hn ) 3.50 8.00 0.50 !              
assign (resid 48 and name ha ) (resid 48 and name hb1 ) 3.20 8.00 0.50 !              
assign (resid 49 and name ha ) (resid 49 and name hn ) 3.30 8.00 0.50 !              
assign (resid 49 and name hb2 ) (resid 49 and name hn ) 3.50 8.00 0.50 !              
assign (resid 49 and name ha ) (resid 49 and name hb2 ) 2.70 8.00 0.50 !              
assign (resid 50 and name hb2 ) (resid 50 and name hn ) 3.20 8.00 0.50 !              
assign (resid 50 and name hb1 ) (resid 50 and name hn ) 3.60 8.00 0.50 !              
assign (resid 50 and name hg# ) (resid 50 and name hn ) 3.10 8.00 0.50 !              
assign (resid 51 and name hd1# ) (resid 51 and name hn ) 3.60 8.00 0.50 !              
assign (resid 51 and name hb ) (resid 51 and name hn ) 3.00 8.00 0.50 !              
assign (resid 51 and name ha ) (resid 51 and name hb ) 3.20 8.00 0.50 !              
assign (resid 53 and name hb# ) (resid 53 and name hn ) 3.20 8.00 0.50 !              
assign (resid 53 and name hg# ) (resid 53 and name hn ) 3.00 8.00 0.50 !              
assign (resid 54 and name ha ) (resid 54 and name hn ) 3.60 8.00 0.50 !              
assign (resid 54 and name hb1 ) (resid 54 and name hn ) 3.30 8.00 0.50 !              
assign (resid 54 and name ha ) (resid 54 and name hb2 ) 2.70 8.00 0.50 !              
assign (resid 55 and name ha1 ) (resid 55 and name hn ) 2.80 8.00 0.50 !              
assign (resid 55 and name ha2 ) (resid 55 and name hn ) 3.10 8.00 0.50 !              
assign (resid 55 and name ha1 ) (resid 55 and name ha2 ) 2.00 8.00 0.50 !              
assign (resid 56 and name ha ) (resid 56 and name hn ) 2.60 8.00 0.50 !              
assign (resid 56 and name ha ) (resid 56 and name hg# ) 3.30 8.00 0.50 !              
assign (resid 56 and name hb2 ) (resid 56 and name hn ) 3.20 8.00 0.50 !              
assign (resid 56 and name hg# ) (resid 56 and name hn ) 3.40 8.00 0.50 !              
assign (resid 57 and name ha ) (resid 57 and name hn ) 3.40 8.00 0.50 !              
assign (resid 57 and name hb1 ) (resid 57 and name hn ) 3.10 8.00 0.50 !              
assign (resid 57 and name hb2 ) (resid 57 and name hn ) 2.90 8.00 0.50 !              
assign (resid 57 and name hg2 ) (resid 57 and name hn ) 3.60 8.00 0.50 !              
assign (resid 58 and name ha ) (resid 58 and name hn ) 3.30 8.00 0.50 !              
assign (resid 58 and name hb2 ) (resid 58 and name hd2 ) 3.30 8.00 0.50 !              
assign (resid 58 and name hb2 ) (resid 58 and name hn ) 3.30 8.00 0.50 !              
assign (resid 58 and name ha ) (resid 58 and name hb2 ) 3.10 8.00 0.50 !              
assign (resid 58 and name hn ) (resid 58 and name hd2 ) 3.60 8.00 0.50 !              
assign (resid 59 and name hd1# ) (resid 59 and name hn ) 3.80 8.00 0.50 !              
assign (resid 59 and name hg2# ) (resid 59 and name hn ) 3.70 8.00 0.50 !              
assign (resid 59 and name ha ) (resid 59 and name hb ) 3.00 8.00 0.50 !              
assign (resid 59 and name hb ) (resid 59 and name hn ) 3.00 8.00 0.50 !              
assign (resid 59 and name ha ) (resid 59 and name hg2# ) 3.70 8.00 0.50 !              
assign (resid 60 and name ha ) (resid 60 and name hn ) 3.10 8.00 0.50 !              
assign (resid 60 and name ha ) (resid 60 and name hd# ) 3.90 8.00 0.50 !
assign (resid 60 and name hb2 ) (resid 60 and name hn ) 3.30 8.00 0.50 !              
assign (resid 60 and name hb1 ) (resid 60 and name hn ) 3.10 8.00 0.50 !
assign (resid 60 and name hg ) (resid 60 and name hd# ) 2.20 8.00 0.50 !              
assign (resid 61 and name ha ) (resid 61 and name hg2# ) 2.60 8.00 0.50 !
assign (resid 61 and name hg2# ) (resid 61 and name hg12 ) 2.50 8.00 0.50 !
assign (resid 61 and name hg2# ) (resid 61 and name hg11 ) 2.70 8.00 0.50 !
assign (resid 61 and name hg2# ) (resid 61 and name hd1# ) 2.10 8.00 0.50 !
assign (resid 61 and name hg2# ) (resid 61 and name hb ) 2.40 8.00 0.50 !
assign (resid 62 and name ha ) (resid 62 and name hb# ) 3.70 8.00 0.50 !              
assign (resid 62 and name ha ) (resid 62 and name hg ) 2.10 8.00 0.50 !              
assign (resid 62 and name hb# ) (resid 62 and name hn ) 3.30 8.00 0.50 !              
assign (resid 62 and name hg ) (resid 62 and name hn ) 3.50 8.00 0.50 !              
assign (resid 63 and name hb# ) (resid 63 and name hn ) 3.40 8.00 0.50 !              
assign (resid 63 and name ha ) (resid 63 and name hb# ) 2.70 8.00 0.50 !              
assign (resid 63 and name hn ) (resid 63 and name hd2 ) 3.60 8.00 0.50 !              
assign (resid 64 and name ha ) (resid 64 and name hn ) 2.60 8.00 0.50 !              
assign (resid 64 and name hb1 ) (resid 64 and name hn ) 3.40 8.00 0.50 !              
assign (resid 64 and name ha ) (resid 64 and name hb2 ) 2.80 8.00 0.50 !              
assign (resid 64 and name hb1 ) (resid 64 and name hd22 ) 3.80 8.00 0.50 !              
assign (resid 64 and name hb2 ) (resid 64 and name hd22 ) 3.40 8.00 0.50 !              
assign (resid 65 and name hb2 ) (resid 65 and name hn ) 3.70 8.00 0.50 !              
assign (resid 65 and name ha ) (resid 65 and name hb2 ) 3.20 8.00 0.50 !              
assign (resid 65 and name ha ) (resid 65 and name hb1 ) 2.70 8.00 0.50 !              
assign (resid 65 and name hg ) (resid 65 and name hn ) 2.70 8.00 0.50 !              
assign (resid 66 and name hb# ) (resid 66 and name hn ) 2.80 8.00 0.50 !              
assign (resid 66 and name hg1 ) (resid 66 and name hn ) 3.30 8.00 0.50 !              
assign (resid 66 and name ha ) (resid 66 and name hn ) 3.40 8.00 0.50 !              
assign (resid 66 and name hg2 ) (resid 66 and name NE2 ) 3.20 8.00 0.50 !              
assign (resid 66 and name hg1 ) (resid 66 and name NE2 ) 3.00 8.00 0.50 !              
assign (resid 67 and name ha ) (resid 67 and name hn ) 3.20 8.00 0.50 !              
assign (resid 67 and name hb2 ) (resid 67 and name hn ) 3.30 8.00 0.50 !              
assign (resid 67 and name hd2# ) (resid 67 and name hn ) 3.80 8.00 0.50 !              
assign (resid 67 and name ha ) (resid 67 and name hg ) 2.70 8.00 0.50 !              
assign (resid 67 and name ha ) (resid 67 and name hd1# ) 2.30 8.00 0.50 !              
assign (resid 67 and name ha ) (resid 67 and name hd2# ) 3.20 8.00 0.50 !              
assign (resid 68 and name ha2 ) (resid 68 and name hn ) 3.20 8.00 0.50 !              
assign (resid 69 and name ha ) (resid 69 and name hn ) 3.20 8.00 0.50 !              
assign (resid 69 and name hg2 ) (resid 69 and name hn ) 2.50 8.00 0.50 !              
assign (resid 69 and name ha ) (resid 69 and name hg2 ) 2.50 8.00 0.50 !              
assign (resid 69 and name ha ) (resid 69 and name hg1 ) 2.60 8.00 0.50 !              
assign (resid 70 and name hg1 ) (resid 70 and name hn ) 3.30 8.00 0.50 !              
assign (resid 70 and name hn ) (resid 70 and name hg2# ) 3.70 8.00 0.50 !              
assign (resid 71 and name ha1 ) (resid 71 and name hn ) 3.20 8.00 0.50 !              
assign (resid 71 and name ha2 ) (resid 71 and name hn ) 3.10 8.00 0.50 !              
assign (resid 72 and name ha ) (resid 72 and name hn ) 3.60 8.00 0.50 !              
assign (resid 73 and name ha ) (resid 73 and name hn ) 3.50 8.00 0.50 !              
assign (resid 73 and name hb ) (resid 73 and name hn ) 2.90 8.00 0.50 !              
assign (resid 73 and name hg1# ) (resid 73 and name hn ) 3.70 8.00 0.50 !
assign (resid 73 and name hg1# ) (resid 73 and name hb ) 2.40 8.00 0.50 !              
assign (resid 73 and name hg2# ) (resid 73 and name hn ) 3.30 8.00 0.50 !              
assign (resid 73 and name ha ) (resid 73 and name hg2# ) 2.50 8.00 0.50 !              
assign (resid 73 and name ha ) (resid 73 and name hg1# ) 2.70 8.00 0.50 !              
assign (resid 74 and name ha ) (resid 74 and name hn ) 3.40 8.00 0.50 !              
assign (resid 74 and name hb2 ) (resid 74 and name hn ) 3.80 8.00 0.50 !              
assign (resid 74 and name ha ) (resid 74 and name hb1 ) 2.50 8.00 0.50 !              
assign (resid 74 and name ha ) (resid 74 and name hb2 ) 2.60 8.00 0.50 !              
assign (resid 75 and name hb1 ) (resid 75 and name hn ) 3.10 8.00 0.50 !              
assign (resid 75 and name hb1 ) (resid 75 and name hd# ) 2.90 8.00 0.50 !              
assign (resid 76 and name hg2 ) (resid 76 and name he21 ) 3.40 8.00 0.50 !              
assign (resid 76 and name hg1 ) (resid 76 and name he22 ) 3.60 8.00 0.50 !              
assign (resid 77 and name ha ) (resid 77 and name hn ) 3.60 8.00 0.50 !              
assign (resid 77 and name hb# ) (resid 77 and name hn ) 3.40 8.00 0.50 !              
assign (resid 77 and name ha ) (resid 77 and name hb# ) 2.80 8.00 0.50 !              
assign (resid 78 and name ha ) (resid 78 and name hn ) 2.50 8.00 0.50 !              
assign (resid 78 and name hb# ) (resid 78 and name hn ) 3.00 8.00 0.50 !              
assign (resid 79 and name ha ) (resid 79 and name hn ) 3.20 8.00 0.50 !              
assign (resid 79 and name hb1 ) (resid 79 and name hn ) 3.10 8.00 0.50 !              
assign (resid 79 and name hb2 ) (resid 79 and name hn ) 3.50 8.00 0.50 !              
assign (resid 79 and name ha ) (resid 79 and name hb2 ) 2.40 8.00 0.50 !              
assign (resid 79 and name hb2 ) (resid 79 and name hd21 ) 3.80 8.00 0.50 !              
assign (resid 79 and name hb1 ) (resid 79 and name hd22 ) 3.00 8.00 0.50 !              
assign (resid 79 and name hb1 ) (resid 79 and name hd22 ) 3.80 8.00 0.50 !              
assign (resid 80 and name hb# ) (resid 80 and name hn ) 2.40 8.00 0.50 !              
assign (resid 81 and name ha ) (resid 81 and name hn ) 3.20 8.00 0.50 !              
assign (resid 81 and name hb2 ) (resid 81 and name hn ) 3.40 8.00 0.50 !              
assign (resid 81 and name ha ) (resid 81 and name hb1 ) 3.10 8.00 0.50 !              
assign (resid 81 and name ha ) (resid 81 and name hg# ) 3.30 8.00 0.50 !              
assign (resid 82 and name ha ) (resid 82 and name hn ) 3.50 8.00 0.50 !              
assign (resid 82 and name hb2 ) (resid 82 and name hn ) 3.70 8.00 0.50 !              
assign (resid 82 and name hb1 ) (resid 82 and name hn ) 3.80 8.00 0.50 !              
assign (resid 83 and name hb# ) (resid 83 and name hn ) 2.80 8.00 0.50 !              
assign (resid 83 and name ha ) (resid 83 and name hn ) 3.30 8.00 0.50 !              
assign (resid 83 and name ha ) (resid 83 and name hb# ) 8.00 8.00 0.50 !              
assign (resid 85 and name ha ) (resid 85 and name hn ) 3.50 8.00 0.50 !              
assign (resid 85 and name ha ) (resid 85 and name hb# ) 2.00 8.00 0.50 !              
assign (resid 85 and name hb# ) (resid 85 and name hd21 ) 2.90 8.00 0.50 !              
assign (resid 86 and name ha ) (resid 86 and name hn ) 3.50 8.00 0.50 !              
assign (resid 86 and name hb# ) (resid 86 and name hn ) 3.30 8.00 0.50 !              
assign (resid 86 and name ha ) (resid 86 and name hd1# ) 2.60 8.00 0.50 !              
assign (resid 86 and name ha ) (resid 86 and name hb# ) 3.40 8.00 0.50 !              
assign (resid 86 and name ha ) (resid 86 and name hg ) 2.70 8.00 0.50 !              
assign (resid 87 and name ha ) (resid 87 and name hn ) 2.80 8.00 0.50 !              
assign (resid 87 and name hg# ) (resid 87 and name hn ) 3.40 8.00 0.50 !              
assign (resid 88 and name hg2# ) (resid 88 and name hn ) 2.90 8.00 0.50 !              
assign (resid 88 and name hg1# ) (resid 88 and name hn ) 3.10 8.00 0.50 !              
assign (resid 88 and name hb ) (resid 88 and name hn ) 2.90 8.00 0.50 !
assign (resid 88 and name hb ) (resid 88 and name hg2# ) 2.30 8.00 0.50 !              
assign (resid 89 and name ha ) (resid 89 and name hb1 ) 2.80 8.00 0.50 !              
assign (resid 89 and name hb2 ) (resid 89 and name hn ) 2.90 8.00 0.50 !              
assign (resid 89 and name hg# ) (resid 89 and name hn ) 3.20 8.00 0.50 !              
assign (resid 89 and name hd# ) (resid 89 and name hn ) 4.40 8.00 0.50 !              
assign (resid 90 and name hg1 ) (resid 90 and name hn ) 2.60 8.00 0.50 !              
assign (resid 91 and name ha ) (resid 91 and name hn ) 3.30 8.00 0.50 !              
assign (resid 91 and name ha ) (resid 91 and name hd1# ) 2.80 8.00 0.50 !
!
! sequential NOEs              
!
assign (resid 3 and name ha ) (resid 4 and name hn ) 2.60 8.00 0.50 !              
assign (resid 5 and name hb1 ) (resid 6 and name hn ) 3.00 8.00 0.50 !              
assign (resid 6 and name ha ) (resid 7 and name hn ) 2.60 8.00 0.50 !              
assign (resid 7 and name hg2 ) (resid 8 and name hn ) 3.20 8.00 0.50 !              
assign (resid 8 and name ha ) (resid 9 and name hd2 ) 2.30 8.00 0.50 !              
assign (resid 8 and name hn ) (resid 9 and name hd1 ) 3.70 8.00 0.50 !              
assign (resid 9 and name hb1 ) (resid 10 and name hn ) 2.90 8.00 0.50 !              
assign (resid 10 and name ha ) (resid 11 and name hn ) 2.50 8.00 0.50 !              
assign (resid 11 and name ha ) (resid 12 and name hn ) 2.60 8.00 0.50 !              
assign (resid 11 and name hb1 ) (resid 12 and name hn ) 3.70 8.00 0.50 !              
assign (resid 12 and name ha2 ) (resid 13 and name hn ) 2.60 8.00 0.50 !              
assign (resid 12 and name ha1 ) (resid 13 and name hn ) 2.90 8.00 0.50 !              
assign (resid 13 and name ha ) (resid 14 and name hn ) 2.40 8.00 0.50 !              
assign (resid 13 and name hg1# ) (resid 14 and name hn ) 3.70 8.00 0.50 !              
assign (resid 14 and name ha ) (resid 15 and name hg1# ) 3.40 8.00 0.50 !              
assign (resid 14 and name ha ) (resid 15 and name hn ) 2.40 8.00 0.50 !              
assign (resid 14 and name hb2 ) (resid 15 and name hn ) 3.50 8.00 0.50 !              
assign (resid 14 and name hb1 ) (resid 15 and name hn ) 3.30 8.00 0.50 !              
assign (resid 16 and name ha ) (resid 17 and name hn ) 2.60 8.00 0.50 !              
assign (resid 17 and name ha ) (resid 18 and name hn ) 2.50 8.00 0.50 !              
assign (resid 17 and name hg# ) (resid 18 and name hn ) 3.00 8.00 0.50 !              
assign (resid 18 and name ha1 ) (resid 19 and name hn ) 3.90 8.00 0.50 !              
assign (resid 18 and name ha2 ) (resid 19 and name hn ) 3.80 8.00 0.50 !              
assign (resid 19 and name ha ) (resid 20 and name hn ) 3.00 8.00 0.50 !              
assign (resid 19 and name hb1 ) (resid 20 and name hn ) 2.80 8.00 0.50 !              
assign (resid 19 and name hg1 ) (resid 20 and name hn ) 3.40 8.00 0.50 !              
assign (resid 20 and name ha ) (resid 21 and name hn ) 2.50 8.00 0.50 !              
assign (resid 20 and name hg2# ) (resid 21 and name hn ) 3.00 8.00 0.50 !              
assign (resid 21 and name hb# ) (resid 22 and name hn ) 2.60 8.00 0.50 !              
assign (resid 22 and name hb2 ) (resid 23 and name hn ) 4.00 8.00 0.50 !              
assign (resid 23 and name ha ) (resid 24 and name hn ) 2.60 8.00 0.50 !              
assign (resid 23 and name hb1 ) (resid 24 and name hn ) 3.30 8.00 0.50 !              
assign (resid 24 and name ha ) (resid 25 and name hn ) 2.50 8.00 0.50 !              
assign (resid 24 and name ha ) (resid 25 and name hg2# ) 3.60 8.00 0.50 !              
assign (resid 24 and name hb2 ) (resid 25 and name hn ) 3.50 8.00 0.50 !              
assign (resid 24 and name hg# ) (resid 25 and name hn ) 3.40 8.00 0.50 !              
assign (resid 25 and name hb ) (resid 26 and name hn ) 3.90 8.00 0.50 !              
assign (resid 27 and name ha ) (resid 28 and name hn ) 2.60 8.00 0.50 !              
assign (resid 28 and name ha ) (resid 29 and name hn ) 3.60 8.00 0.50 !              
assign (resid 29 and name ha ) (resid 30 and name hd2 ) 2.40 8.00 0.50 !              
assign (resid 29 and name ha ) (resid 30 and name hd1 ) 2.40 8.00 0.50 !              
assign (resid 30 and name ha ) (resid 31 and name hn ) 2.90 8.00 0.50 !              
assign (resid 30 and name hb# ) (resid 31 and name hn ) 3.20 8.00 0.50 !              
assign (resid 32 and name ha ) (resid 33 and name hn ) 2.50 8.00 0.50 !              
assign (resid 33 and name hb2 ) (resid 34 and name hn ) 3.70 8.00 0.50 !              
assign (resid 35 and name ha ) (resid 36 and name hn ) 2.60 8.00 0.50 !              
assign (resid 35 and name hg1 ) (resid 36 and name hn ) 3.70 8.00 0.50 !              
assign (resid 37 and name ha ) (resid 38 and name hn ) 2.60 8.00 0.50 !              
assign (resid 37 and name hg# ) (resid 38 and name hn ) 3.10 8.00 0.50 !              
assign (resid 38 and name ha ) (resid 39 and name hn ) 2.70 8.00 0.50 !              
assign (resid 39 and name ha ) (resid 40 and name hn ) 3.20 8.00 0.50 !              
assign (resid 39 and name hb2 ) (resid 40 and name hn ) 3.60 8.00 0.50 !              
assign (resid 40 and name ha1 ) (resid 41 and name hn ) 3.50 8.00 0.50 !              
assign (resid 40 and name ha2 ) (resid 41 and name hn ) 3.60 8.00 0.50 !              
assign (resid 43 and name hg ) (resid 44 and name hn ) 3.30 8.00 0.50 !              
assign (resid 43 and name hd2# ) (resid 44 and name hn ) 3.30 8.00 0.50 ! 
assign (resid 43 and name hd1# ) (resid 44 and name hn ) 3.80 8.00 0.50 !              
assign (resid 44 and name hb ) (resid 45 and name hn ) 3.40 8.00 0.50 !              
assign (resid 45 and name ha ) (resid 46 and name hn ) 2.30 8.00 0.50 !              
assign (resid 45 and name hb# ) (resid 46 and name hn ) 3.00 8.00 0.50 !              
assign (resid 47 and name hd2 ) (resid 48 and name hn ) 3.70 8.00 0.50 !              
assign (resid 47 and name hb2 ) (resid 48 and name ha ) 3.90 8.00 0.50 !              
assign (resid 48 and name ha ) (resid 49 and name hn ) 3.80 8.00 0.50 !              
assign (resid 50 and name ha ) (resid 51 and name hn ) 2.40 8.00 0.50 !              
assign (resid 50 and name hb1 ) (resid 51 and name hn ) 3.70 8.00 0.50 !              
assign (resid 52 and name ha ) (resid 53 and name hn ) 2.50 8.00 0.50 !              
assign (resid 53 and name ha ) (resid 54 and name hn ) 2.60 8.00 0.50 !              
assign (resid 54 and name ha ) (resid 55 and name hn ) 2.60 8.00 0.50 !              
assign (resid 55 and name ha1 ) (resid 56 and name hn ) 3.50 8.00 0.50 !              
assign (resid 55 and name ha2 ) (resid 56 and name hn ) 2.80 8.00 0.50 !              
assign (resid 56 and name hb# ) (resid 57 and name hn ) 3.60 8.00 0.50 !              
assign (resid 56 and name hg# ) (resid 57 and name hn ) 3.60 8.00 0.50 !              
assign (resid 57 and name ha ) (resid 58 and name hn ) 2.50 8.00 0.50 !              
assign (resid 57 and name hb1 ) (resid 58 and name hn ) 3.60 8.00 0.50 !              
assign (resid 58 and name hb1 ) (resid 59 and name hn ) 3.50 8.00 0.50 !              
assign (resid 59 and name ha ) (resid 60 and name hn ) 2.50 8.00 0.50 !
assign (resid 59 and name hg2# ) (resid 60 and name hn ) 2.80 8.00 0.50 !
assign (resid 60 and name hg ) (resid 61 and name hn ) 2.90 8.00 0.50 !              
assign (resid 61 and name ha ) (resid 62 and name hn ) 2.50 8.00 0.50 !              
assign (resid 61 and name hg2# ) (resid 62 and name hn ) 3.20 8.00 0.50 !              
assign (resid 62 and name ha ) (resid 63 and name hn ) 2.50 8.00 0.50 !              
assign (resid 63 and name ha ) (resid 64 and name hn ) 2.70 8.00 0.50 !              
assign (resid 65 and name ha ) (resid 66 and name hn ) 2.60 8.00 0.50 !              
assign (resid 65 and name hb2 ) (resid 66 and name hn ) 3.50 8.00 0.50 !              
assign (resid 66 and name ha ) (resid 67 and name hn ) 2.80 8.00 0.50 !              
assign (resid 66 and name hg2 ) (resid 67 and name hn ) 3.10 8.00 0.50 !              
assign (resid 68 and name ha1 ) (resid 69 and name hn ) 3.50 8.00 0.50 !              
assign (resid 70 and name ha ) (resid 71 and name hn ) 2.50 8.00 0.50 !              
assign (resid 71 and name ha1 ) (resid 72 and name hn ) 2.90 8.00 0.50 !              
assign (resid 71 and name ha2 ) (resid 72 and name hn ) 2.70 8.00 0.50 !              
assign (resid 72 and name hb2 ) (resid 73 and name hn ) 3.50 8.00 0.50 !              
assign (resid 72 and name hb1 ) (resid 73 and name hn ) 3.80 8.00 0.50 !              
assign (resid 73 and name ha ) (resid 74 and name hn ) 2.50 8.00 0.50 !              
assign (resid 73 and name hg1# ) (resid 74 and name hn ) 3.20 8.00 0.50 !              
assign (resid 73 and name hg2# ) (resid 74 and name hn ) 3.80 8.00 0.50 !              
assign (resid 74 and name ha ) (resid 75 and name hn ) 2.60 8.00 0.50 !              
assign (resid 74 and name hb2 ) (resid 75 and name hn ) 3.60 8.00 0.50 !              
assign (resid 75 and name hb1 ) (resid 76 and name hn ) 3.60 8.00 0.50 !              
assign (resid 76 and name ha ) (resid 77 and name hn ) 2.30 8.00 0.50 !              
assign (resid 77 and name ha ) (resid 78 and name hn ) 2.50 8.00 0.50 !              
assign (resid 77 and name hb# ) (resid 78 and name hn ) 3.50 8.00 0.50 !              
assign (resid 78 and name ha ) (resid 79 and name hn ) 3.40 8.00 0.50 !              
assign (resid 78 and name hb# ) (resid 79 and name hn ) 2.50 8.00 0.50 !              
assign (resid 80 and name ha ) (resid 81 and name hn ) 2.40 8.00 0.50 !              
assign (resid 81 and name ha ) (resid 82 and name hn ) 2.50 8.00 0.50 !              
assign (resid 82 and name ha ) (resid 83 and name hn ) 2.60 8.00 0.50 !              
assign (resid 82 and name hb1 ) (resid 83 and name hn ) 3.80 8.00 0.50 !              
assign (resid 82 and name hg ) (resid 83 and name hn ) 3.60 8.00 0.50 !              
assign (resid 83 and name ha ) (resid 84 and name hn ) 2.50 8.00 0.50 !              
assign (resid 84 and name hb# ) (resid 85 and name hn ) 2.60 8.00 0.50 !              
assign (resid 85 and name ha ) (resid 86 and name hn ) 2.50 8.00 0.50 !              
assign (resid 85 and name hb# ) (resid 86 and name hn ) 3.20 8.00 0.50 !              
assign (resid 87 and name hb2 ) (resid 88 and name hn ) 3.60 8.00 0.50 !              
assign (resid 88 and name ha ) (resid 89 and name hn ) 2.30 8.00 0.50 !              
assign (resid 88 and name hg1# ) (resid 89 and name hn ) 3.20 8.00 0.50 !              
assign (resid 88 and name hg2# ) (resid 89 and name hn ) 4.00 8.00 0.50 !              
assign (resid 90 and name ha ) (resid 91 and name hn ) 2.50 8.00 0.50 !              
assign (resid 90 and name hb# ) (resid 91 and name hn ) 2.70 8.00 0.50 !              
assign (resid 90 and name hg2 ) (resid 91 and name hn ) 3.40 8.00 0.50 !
!
! HN-HN NOEs              
!
assign (resid 3 and name hn ) (resid 4 and name hn ) 3.40 8.00 0.50 !              
assign (resid 6 and name hn ) (resid 7 and name hn ) 3.80 8.00 0.50 !              
assign (resid 7 and name hn ) (resid 8 and name hn ) 2.70 8.00 0.50 !              
assign (resid 8 and name hn ) (resid 26 and name hn ) 3.50 8.00 0.50 !              
assign (resid 13 and name hn ) (resid 87 and name hn ) 4.00 8.00 0.50 !              
assign (resid 17 and name hn ) (resid 89 and name hn ) 3.90 8.00 0.50 !              
assign (resid 18 and name hn ) (resid 19 and name hn ) 3.10 8.00 0.50 !              
assign (resid 18 and name hn ) (resid 65 and name hn ) 4.00 8.00 0.50 !              
assign (resid 21 and name hn ) (resid 62 and name hn ) 3.30 8.00 0.50 !              
assign (resid 23 and name hn ) (resid 60 and name hn ) 3.50 8.00 0.50 !              
assign (resid 25 and name hn ) (resid 58 and name hn ) 3.50 8.00 0.50 !              
assign (resid 28 and name hn ) (resid 29 and name hn ) 3.40 8.00 0.50 !              
assign (resid 31 and name hn ) (resid 32 and name hn ) 3.40 8.00 0.50 !              
assign (resid 35 and name hn ) (resid 76 and name hn ) 3.20 8.00 0.50 !              
assign (resid 39 and name hn ) (resid 72 and name hn ) 3.70 8.00 0.50 !              
assign (resid 38 and name hn ) (resid 41 and name hn ) 3.30 8.00 0.50 !
assign (resid 38 and name hn ) (resid 40 and name hn ) 3.70 8.00 0.50 !                            
assign (resid 39 and name hn ) (resid 40 and name hn ) 3.20 8.00 0.50 !              
assign (resid 40 and name hn ) (resid 41 and name hn ) 3.20 8.00 0.50 !              
assign (resid 45 and name hn ) (resid 46 and name hn ) 3.90 8.00 0.50 !              
assign (resid 46 and name hn ) (resid 49 and name hn ) 3.20 8.00 0.50 !              
assign (resid 48 and name hn ) (resid 49 and name hn ) 2.80 8.00 0.50 !              
assign (resid 54 and name hn ) (resid 55 and name hn ) 3.30 8.00 0.50 !              
assign (resid 55 and name hn ) (resid 56 and name hn ) 3.80 8.00 0.50 ! 
assign (resid 56 and name hn ) (resid 57 and name hn ) 3.10 8.00 0.50 !              
assign (resid 61 and name hn ) (resid 50 and name hn ) 3.30 8.00 0.50 !              
assign (resid 64 and name hn ) (resid 65 and name hn ) 3.40 8.00 0.50 !              
assign (resid 67 and name hn ) (resid 68 and name hn ) 3.20 8.00 0.50 !              
assign (resid 68 and name hn ) (resid 69 and name hn ) 3.30 8.00 0.50 !              
assign (resid 69 and name hn ) (resid 70 and name hn ) 3.00 8.00 0.50 !              
assign (resid 70 and name hn ) (resid 71 and name hn ) 3.90 8.00 0.50 !              
assign (resid 73 and name hn ) (resid 84 and name hn ) 3.10 8.00 0.50 !
assign (resid 79 and name hn ) (resid 80 and name hn ) 2.80 8.00 0.50 !              
assign (resid 84 and name hn ) (resid 85 and name hn ) 4.80 8.00 0.50 !              
assign (resid 90 and name hn ) (resid 91 and name hn ) 4.60 8.00 0.50 !
!
! NOEs involving aromatic protons              
!
assign (resid 10 and name hd1# ) (resid 36 and name hh2 ) 4.00 8.00 0.50 !
assign (resid 10 and name hd1# ) (resid 36 and name he3 ) 3.80 8.00 0.50 !              
assign (resid 10 and name hd1# ) (resid 36 and name hz3 ) 3.10 8.00 0.50 !              
assign (resid 10 and name hd2# ) (resid 36 and name hh2 ) 3.00 8.00 0.50 !              
assign (resid 10 and name hd2# ) (resid 36 and name hz3 ) 2.90 8.00 0.50 !              
assign (resid 10 and name hd2# ) (resid 23 and name hd# ) 4.90 8.00 0.50 !
assign (resid 10 and name hd1# ) (resid 23 and name hd# ) 3.50 8.00 0.50 !               
assign (resid 11 and name hn ) (resid 23 and name hd# ) 3.70 8.00 0.50 !              
assign (resid 12 and name ha2 ) (resid 23 and name hd# ) 4.50 8.00 0.50 !
assign (resid 20 and name hg2# ) (resid 63 and name hd2 ) 4.10 8.00 0.50 !              
assign (resid 23 and name hb2 ) (resid 36 and name hz3 ) 3.20 8.00 0.50 !              
assign (resid 23 and name hb1 ) (resid 36 and name hz3 ) 3.50 8.00 0.50 !              
assign (resid 23 and name hb1 ) (resid 36 and name hh2 ) 3.50 8.00 0.50 !              
assign (resid 24 and name hn ) (resid 23 and name hd# ) 4.40 8.00 0.50 !              
assign (resid 24 and name ha ) (resid 36 and name hh2 ) 3.50 8.00 0.50 !              
assign (resid 25 and name hn ) (resid 36 and name hh2 ) 4.00 8.00 0.50 !              
assign (resid 25 and name hg2# ) (resid 36 and name hh2 ) 3.20 8.00 0.50 !              
assign (resid 25 and name hg2# ) (resid 36 and name hz2 ) 3.50 8.00 0.50 !              
assign (resid 25 and name hg2# ) (resid 58 and name hd2 ) 3.50 8.00 0.50 !              
assign (resid 26 and name ha ) (resid 58 and name hd2 ) 4.20 8.00 0.50 !              
assign (resid 27 and name hn ) (resid 58 and name hd2 ) 4.50 8.00 0.50 !              
assign (resid 27 and name hb2 ) (resid 58 and name hd2 ) 4.10 8.00 0.50 !              
assign (resid 27 and name hd1# ) (resid 58 and name hd2 ) 3.10 8.00 0.50 !              
assign (resid 27 and name hd2# ) (resid 58 and name hd2 ) 2.30 8.00 0.50 !              
assign (resid 34 and name hn ) (resid 58 and name he1 ) 3.50 8.00 0.50 !              
assign (resid 35 and name ha ) (resid 36 and name HD1 ) 4.10 8.00 0.50 !              
assign (resid 37 and name hn ) (resid 36 and name he3 ) 3.80 8.00 0.50 !              
assign (resid 49 and name ha ) (resid 63 and name hd2 ) 4.80 8.00 0.50 !              
assign (resid 50 and name hb1 ) (resid 63 and name hd2 ) 3.30 8.00 0.50 !
assign (resid 50 and name hb2) (resid 63 and name hd2 ) 3.90 8.00 0.50 !
assign (resid 51 and name hd1# ) (resid 36 and name hd1 ) 3.30 8.00 0.50 !              
assign (resid 51 and name hg12 ) (resid 36 and name hd1 ) 3.70 8.00 0.50 !              
assign (resid 58 and name hb2 ) (resid 36 and name hz2 ) 3.30 8.00 0.50 !              
assign (resid 58 and name hb1 ) (resid 36 and name he1 ) 3.50 8.00 0.50 !              
assign (resid 59 and name ha ) (resid 36 and name hz2 ) 4.00 8.00 0.50 !
assign (resid 60 and name hb2 ) (resid 23 and name hd# ) 3.60 8.00 0.50 !              
assign (resid 60 and name hd# ) (resid 23 and name hd# ) 4.10 8.00 0.50 !              
assign (resid 60 and name hn ) (resid 36 and name hz2 ) 4.00 8.00 0.50 !              
assign (resid 60 and name hd# ) (resid 36 and name he3 ) 3.10 8.00 0.50 !              
assign (resid 60 and name hd# ) (resid 36 and name hz3 ) 3.60 8.00 0.50 !              
assign (resid 61 and name hg2# ) (resid 63 and name he1 ) 3.20 8.00 0.50 !              
assign (resid 61 and name hg2# ) (resid 63 and name hd2 ) 3.50 8.00 0.50 !              
assign (resid 61 and name hg2# ) (resid 22 and name hd2 ) 4.10 8.00 0.50 !
assign (resid 61 and name hd1# ) (resid 22 and name hd2 ) 3.40 8.00 0.50 !               
assign (resid 58 and name hb1 ) (resid 36 and name hz2 ) 3.00 8.00 0.50 !              
assign (resid 73 and name hg1# ) (resid 36 and name he3 ) 2.80 8.00 0.50 !              
assign (resid 73 and name hg1# ) (resid 36 and name hz3 ) 2.90 8.00 0.50 !              
assign (resid 73 and name hg1# ) (resid 23 and name hd# ) 3.50 8.00 0.50 !              
assign (resid 75 and name hb2 ) (resid 36 and name hz3 ) 4.50 8.00 0.50 !              
assign (resid 84 and name hb# ) (resid 23 and name hd# ) 3.00 8.00 0.50 !              
assign (resid 91 and name ha ) (resid 16 and name hd# ) 4.00 8.00 0.50 !              
assign (resid 91 and name ha ) (resid 16 and name HZ ) 3.70 8.00 0.50 !
!
! medium- and long-range NOEs              
!
assign (resid 3 and name hb# ) (resid 79 and name hd21 ) 3.40 8.00 0.50 ! 
assign (resid 3 and name hb# ) (resid 79 and name hd22 ) 3.80 8.00 0.50 !   
assign (resid 4 and name hn ) (resid 79 and name hd22 ) 3.80 8.00 0.50 !   
assign (resid 4 and name hd1# ) (resid 29 and name hn ) 3.50 8.00 0.50 !              
assign (resid 4 and name hg2# ) (resid 29 and name hn ) 3.50 8.00 0.50 !
assign (resid 4 and name hg2# ) (resid 29 and name hg1 ) 2.80 8.00 0.50 !              
assign (resid 4 and name hn ) (resid 78 and name hb# ) 3.10 8.00 0.50 !              
assign (resid 6 and name hg1# ) (resid 8 and name hn ) 3.10 8.00 0.50 !              
assign (resid 6 and name hg2# ) (resid 81 and name hn ) 3.20 8.00 0.50 ! 
assign (resid 6 and name hg2# ) (resid 82 and name hb1 ) 3.30 8.00 0.50 !              
assign (resid 10 and name hd1# ) (resid 83 and name hn ) 3.90 8.00 0.50 !              
assign (resid 10 and name hd1# ) (resid 74 and name ha ) 3.50 8.00 0.50 !              
assign (resid 10 and name hd1# ) (resid 83 and name ha ) 3.10 8.00 0.50 !              
assign (resid 10 and name hd1# ) (resid 84 and name hn ) 3.30 8.00 0.50 !              
assign (resid 11 and name ha ) (resid 84 and name hb# ) 3.30 8.00 0.50 !              
assign (resid 14 and name ha ) (resid 87 and name hn ) 3.00 8.00 0.50 !              
assign (resid 13 and name hg1# ) (resid 22 and name hn ) 3.80 8.00 0.50 !              
assign (resid 15 and name hg1# ) (resid 17 and name hn ) 3.60 8.00 0.50 ! 
assign (resid 15 and name hg1# ) (resid 65 and name hb2 ) 3.10 8.00 0.50 !              
assign (resid 16 and name ha ) (resid 89 and name hn ) 3.00 8.00 0.50 !              
assign (resid 17 and name ha ) (resid 19 and name hn ) 3.60 8.00 0.50 !              
assign (resid 17 and name hg# ) (resid 66 and name NE2 ) 3.50 8.00 0.50 !              
assign (resid 17 and name ha ) (resid 88 and name hg1# ) 2.80 8.00 0.50 !              
assign (resid 17 and name hg# ) (resid 67 and name hn ) 3.20 8.00 0.50 !              
assign (resid 17 and name hg# ) (resid 91 and name hn ) 3.50 8.00 0.50 !              
assign (resid 18 and name ha1 ) (resid 64 and name hn ) 4.20 8.00 0.50 !              
assign (resid 18 and name ha2 ) (resid 64 and name ha ) 3.50 8.00 0.50 !              
assign (resid 20 and name ha ) (resid 64 and name hn ) 3.90 8.00 0.50 !              
assign (resid 21 and name ha ) (resid 15 and name hg1# ) 4.00 8.00 0.50 !              
assign (resid 21 and name hb# ) (resid 62 and name hn ) 3.70 8.00 0.50 !              
assign (resid 22 and name ha ) (resid 61 and name ha ) 2.60 8.00 0.50 !              
assign (resid 22 and name ha ) (resid 62 and name hn ) 4.00 8.00 0.50 !              
assign (resid 23 and name hb2 ) (resid 60 and name hd# ) 3.10 8.00 0.50 !              
assign (resid 23 and name hb1 ) (resid 60 and name hd# ) 2.90 8.00 0.50 !              
assign (resid 23 and name hb2 ) (resid 10 and name hd2# ) 3.20 8.00 0.50 !              
assign (resid 23 and name hb1 ) (resid 10 and name hd2# ) 2.60 8.00 0.50 !              
assign (resid 24 and name ha ) (resid 59 and name ha ) 3.00 8.00 0.50 !              
assign (resid 24 and name ha ) (resid 60 and name hn ) 3.50 8.00 0.50 !              
assign (resid 24 and name ha ) (resid 10 and name hd2# ) 3.50 8.00 0.50 !              
assign (resid 24 and name hg1 ) (resid 60 and name hn ) 3.80 8.00 0.50 !              
assign (resid 24 and name hn ) (resid 10 and name hd2# ) 3.30 8.00 0.50 !              
assign (resid 25 and name hg2# ) (resid 10 and name hd2# ) 3.60 8.00 0.50 !              
assign (resid 25 and name hg2# ) (resid 58 and name hn ) 3.60 8.00 0.50 !              
assign (resid 26 and name ha ) (resid 57 and name ha ) 3.00 8.00 0.50 ! 
assign (resid 26 and name hg1 ) (resid 57 and name hg# ) 2.70 8.00 0.50 !              
assign (resid 26 and name ha ) (resid 58 and name hn ) 4.10 8.00 0.50 !
assign (resid 27 and name ha ) (resid 7 and name hn ) 3.00 8.00 0.50 !              
assign (resid 27 and name ha ) (resid 6 and name ha ) 2.70 8.00 0.50 !              
assign (resid 27 and name ha ) (resid 8 and name hn ) 5.00 8.00 0.50 !              
assign (resid 34 and name ha2 ) (resid 77 and name ha ) 2.70 8.00 0.50 !              
assign (resid 36 and name ha ) (resid 75 and name ha ) 2.60 8.00 0.50 !              
assign (resid 36 and name ha ) (resid 76 and name hn ) 4.00 8.00 0.50 !              
assign (resid 37 and name hg# ) (resid 40 and name hn ) 3.60 8.00 0.50 ! 
assign (resid 37 and name hg# ) (resid 40 and name ha1 ) 2.70 8.00 0.50 !              
assign (resid 37 and name hg# ) (resid 41 and name hn ) 3.30 8.00 0.50 !              
assign (resid 37 and name ha ) (resid 43 and name hn ) 3.30 8.00 0.50 !              
assign (resid 38 and name ha ) (resid 73 and name ha ) 2.90 8.00 0.50 !              
assign (resid 38 and name ha ) (resid 73 and name hg2# ) 3.00 8.00 0.50 !              
assign (resid 49 and name ha ) (resid 62 and name ha ) 3.70 8.00 0.50 !
assign (resid 49 and name ha ) (resid 62 and name hd2# ) 2.90 8.00 0.50 !              
assign (resid 49 and name ha ) (resid 63 and name hn ) 3.60 8.00 0.50 !              
assign (resid 49 and name hb1 ) (resid 46 and name hn ) 3.30 8.00 0.50 !              
assign (resid 53 and name ha ) (resid 59 and name hn ) 4.10 8.00 0.50 !              
assign (resid 53 and name hb# ) (resid 59 and name hn ) 3.70 8.00 0.50 !
assign (resid 53 and name hb# ) (resid 59 and name hn ) 3.70 8.00 0.50 !              
assign (resid 53 and name ha ) (resid 58 and name ha ) 2.80 8.00 0.50 !              
assign (resid 54 and name hb1 ) (resid 56 and name hg# ) 2.70 8.00 0.50 !              
assign (resid 55 and name ha2 ) (resid 57 and name hn ) 3.60 8.00 0.50 !              
assign (resid 55 and name ha1 ) (resid 31 and name hn ) 3.90 8.00 0.50 !
assign (resid 58 and name ha ) (resid 54 and name hn ) 4.00 8.00 0.50 !              
assign (resid 58 and name hb2 ) (resid 25 and name hg2# ) 2.70 8.00 0.50 !              
assign (resid 58 and name hb1 ) (resid 25 and name hg2# ) 2.40 8.00 0.50 !
assign (resid 60 and name ha ) (resid 52 and name hn ) 3.80 8.00 0.50 !              
assign (resid 60 and name hb1 ) (resid 23 and name hn ) 3.70 8.00 0.50 !              
assign (resid 60 and name hd# ) (resid 50 and name hn ) 3.50 8.00 0.50 !              
assign (resid 60 and name hd# ) (resid 62 and name hd1# ) 2.30 8.00 0.50 !               
assign (resid 61 and name ha ) (resid 23 and name hn ) 3.70 8.00 0.50 !              
assign (resid 62 and name ha ) (resid 50 and name hn ) 3.80 8.00 0.50 !              
assign (resid 62 and name hb# ) (resid 21 and name hn ) 3.90 8.00 0.50 !
assign (resid 63 and name ha ) (resid 21 and name hn ) 3.80 8.00 0.50 !                   
assign (resid 65 and name hg ) (resid 20 and name ha ) 3.80 8.00 0.50 !              
assign (resid 67 and name hn ) (resid 88 and name hg1# ) 4.10 8.00 0.50 !              
assign (resid 67 and name ha ) (resid 88 and name hg2# ) 3.40 8.00 0.50 !              
assign (resid 67 and name ha ) (resid 88 and name hg1# ) 2.60 8.00 0.50 !
assign (resid 67 and name ha ) (resid 88 and name hb ) 2.40 8.00 0.50 !              
assign (resid 68 and name ha1 ) (resid 70 and name hg1 ) 4.00 8.00 0.50 !              
assign (resid 69 and name hb# ) (resid 66 and name hn ) 3.20 8.00 0.50 !
assign (resid 69 and name ha ) (resid 38 and name hd# ) 2.90 8.00 0.50 ! 
assign (resid 69 and name hb# ) (resid 38 and name hd# ) 3.10 8.00 0.50 !             
assign (resid 69 and name hg2 ) (resid 38 and name hd# ) 2.30 8.00 0.50 !              
assign (resid 69 and name hg1 ) (resid 38 and name hd# ) 2.60 8.00 0.50 !
assign (resid 69 and name hg2 ) (resid 88 and name hg2# ) 3.50 8.00 0.50 !                  
assign (resid 70 and name hg1) (resid 88 and name hn ) 3.80 8.00 0.50 !              
assign (resid 70 and name hg2# ) (resid 88 and name hn ) 3.50 8.00 0.50 !              
assign (resid 72 and name ha ) (resid 86 and name hn ) 3.60 8.00 0.50 !              
assign (resid 73 and name hg1# ) (resid 10 and name hd2# ) 1.90 8.00 0.50 !              
assign (resid 73 and name hg1# ) (resid 37 and name hn ) 3.80 8.00 0.50 ! 
assign (resid 73 and name hg2# ) (resid 86 and name hn ) 4.10 8.00 0.50 !               
assign (resid 74 and name ha ) (resid 84 and name hn ) 3.50 8.00 0.50 !              
assign (resid 74 and name ha ) (resid 83 and name hb# ) 3.70 8.00 0.50 !              
assign (resid 74 and name hb2 ) (resid 83 and name hb# ) 3.30 8.00 0.50 !              
assign (resid 74 and name hb1 ) (resid 83 and name hb# ) 3.30 8.00 0.50 !              
assign (resid 75 and name ha ) (resid 37 and name hn ) 3.70 8.00 0.50 !
assign (resid 76 and name ha ) (resid 82 and name hn ) 3.80 8.00 0.50 !              
assign (resid 77 and name ha ) (resid 35 and name hn ) 4.00 8.00 0.50 !              
assign (resid 77 and name hb# ) (resid 35 and name hn ) 3.60 8.00 0.50 !              
assign (resid 78 and name hb# ) (resid 80 and name hn ) 3.60 8.00 0.50 !
assign (resid 80 and name hb# ) (resid 77 and name hn ) 3.60 8.00 0.50 !              
assign (resid 81 and name ha ) (resid 77 and name hn ) 3.90 8.00 0.50 !              
assign (resid 81 and name ha ) (resid 76 and name ha ) 2.90 8.00 0.50 !              
assign (resid 82 and name hg ) (resid 10 and name hn ) 3.40 8.00 0.50 !              
assign (resid 82 and name hb2 ) (resid 10 and name hn ) 3.90 8.00 0.50 !              
assign (resid 82 and name hb1 ) (resid 10 and name hn ) 3.50 8.00 0.50 !              
assign (resid 82 and name hb2 ) (resid 10 and name hd2# ) 3.10 8.00 0.50 !              
assign (resid 82 and name hb1 ) (resid 10 and name hd1# ) 2.80 8.00 0.50 !              
assign (resid 83 and name ha ) (resid 74 and name ha ) 2.60 8.00 0.50 !              
assign (resid 83 and name ha ) (resid 74 and name hb1 ) 3.30 8.00 0.50 !              
assign (resid 83 and name ha ) (resid 75 and name hn ) 3.40 8.00 0.50 !              
assign (resid 84 and name hb# ) (resid 73 and name hn ) 3.90 8.00 0.50 !              
assign (resid 85 and name ha ) (resid 72 and name ha ) 2.60 8.00 0.50 !              
assign (resid 85 and name ha ) (resid 73 and name hn ) 3.30 8.00 0.50 !              
assign (resid 86 and name ha ) (resid 13 and name hn ) 3.40 8.00 0.50 !              
assign (resid 86 and name hb# ) (resid 71 and name hn ) 3.30 8.00 0.50 !              
assign (resid 88 and name hg2# ) (resid 70 and name hn ) 3.60 8.00 0.50 !              
assign (resid 88 and name hg2# ) (resid 66 and name hn ) 3.70 8.00 0.50 !              
assign (resid 90 and name ha ) (resid 17 and name hg# ) 2.50 8.00 0.50 !
!
! hydrogen bond distances              
!
assign (resid 13 and name hn ) (resid 85 and name O ) 2.50 8.00 0.50 !              
assign (resid 13 and name N ) (resid 85 and name O ) 3.50 8.00 0.50 !              
assign (resid 87 and name hn ) (resid 13 and name O ) 2.50 8.00 0.50 !              
assign (resid 87 and name N ) (resid 13 and name O ) 3.50 8.00 0.50 !              
assign (resid 21 and name hn ) (resid 62 and name O ) 2.50 8.00 0.50 !              
assign (resid 21 and name N ) (resid 62 and name O ) 3.50 8.00 0.50 !              
assign (resid 62 and name hn ) (resid 21 and name O ) 2.50 8.00 0.50 !              
assign (resid 62 and name N ) (resid 21 and name O ) 3.50 8.00 0.50 !              
assign (resid 23 and name hn ) (resid 60 and name O ) 2.50 8.00 0.50 !              
assign (resid 23 and name N ) (resid 60 and name O ) 3.50 8.00 0.50 !              
assign (resid 60 and name hn ) (resid 23 and name O ) 2.50 8.00 0.50 !              
assign (resid 60 and name N ) (resid 23 and name O ) 3.50 8.00 0.50 !              
assign (resid 25 and name hn ) (resid 58 and name O ) 2.50 8.00 0.50 !              
assign (resid 25 and name N ) (resid 58 and name O ) 3.50 8.00 0.50 !              
assign (resid 58 and name hn ) (resid 25 and name O ) 2.50 8.00 0.50 !              
assign (resid 58 and name N ) (resid 25 and name O ) 3.50 8.00 0.50 !              
assign (resid 50 and name hn ) (resid 61 and name O ) 2.50 8.00 0.50 !              
assign (resid 50 and name N ) (resid 61 and name O ) 3.50 8.00 0.50 !              
assign (resid 61 and name hn ) (resid 50 and name O ) 2.50 8.00 0.50 !              
assign (resid 61 and name N ) (resid 50 and name O ) 3.50 8.00 0.50 !              
assign (resid 52 and name hn ) (resid 59 and name O ) 2.50 8.00 0.50 !              
assign (resid 52 and name N ) (resid 59 and name O ) 3.50 8.00 0.50 !              
assign (resid 59 and name hn ) (resid 52 and name O ) 2.50 8.00 0.50 !              
assign (resid 59 and name N ) (resid 52 and name O ) 3.50 8.00 0.50 !              
assign (resid 86 and name hn ) (resid 71 and name O ) 2.50 8.00 0.50 !              
assign (resid 86 and name N ) (resid 71 and name O ) 3.50 8.00 0.50 !              
assign (resid 74 and name hn ) (resid 37 and name O ) 2.50 8.00 0.50 !              
assign (resid 74 and name N ) (resid 37 and name O ) 3.50 8.00 0.50 !              
assign (resid 37 and name hn ) (resid 74 and name O ) 2.50 8.00 0.50 !              
assign (resid 37 and name N ) (resid 74 and name O ) 3.50 8.00 0.50 !              
assign (resid 84 and name hn ) (resid 73 and name O ) 2.50 8.00 0.50 !              
assign (resid 84 and name N ) (resid 73 and name O ) 3.50 8.00 0.50 !              
assign (resid 73 and name hn ) (resid 84 and name O ) 2.50 8.00 0.50 !              
assign (resid 73 and name N ) (resid 84 and name O ) 3.50 8.00 0.50 !              
assign (resid 75 and name hn ) (resid 82 and name O ) 2.50 8.00 0.50 !              
assign (resid 75 and name N ) (resid 82 and name O ) 3.50 8.00 0.50 !              
assign (resid 38 and name hn ) (resid 41 and name O ) 2.50 8.00 0.50 !              
assign (resid 38 and name N ) (resid 41 and name O ) 3.50 8.00 0.50 !


!! ambiguous distance restraints
!! the residue numbers are shifted by 2 
!! with respect to the deposited sequence
!! (i.e. Leu1 -> resid 3; Ile2 -> resid 4 etc.)

assign ((resid 9 and name hb# ) or (resid 13 and name hb )) (resid 11 and name he# ) 3.70 8.00 0.50 !
assign (resid 16 and (name hd# or name he# )) (resid 16 and name hn ) 3.20 8.00 0.50 !
assign (resid 16 and name ha ) (resid 16 and (name hd# or name he# )) 2.70 8.00 0.50 !
assign ((resid 10 and name hd1# ) or (resid 13 and name hg2# )) (resid 23 and (name he# or name hz )) 3.60 8.00 0.50 !
assign ((resid 10 and name hd1# ) or (resid 13 and name hg2# )) (resid 23 and name hd#) 3.30 8.00 0.50 !
assign (resid 13 and name hn ) (resid 23 and (name he# or name hz )) 4.50 8.00 0.50 !              
assign (resid 13 and name hb ) (resid 23 and (name he# or name hz )) 4.10 8.00 0.50 !              
assign ((resid 13 and name hg1# ) or (resid 60 and name hb1 )) (resid 23 and (name he# or name hz )) 4.00 8.00 0.50 !
assign ((resid 13 and name hg1# ) or (resid 60 and name hb1 )) (resid 23 and name hd#) 4.80 8.00 0.50 !
assign (resid 25 and name hg2# ) (resid 75 and (name hd# or name he# or name hz )) 3.60 8.00 0.50 !                             
assign (resid 27 and name hg ) (resid 75 and (name hd# or name he# or name hz )) 3.80 8.00 0.50 !              
assign (resid 27 and name hd1# ) (resid 75 and (name hd# or name he# or name hz )) 3.00 8.00 0.50 !       
assign (resid 27 and name hd2# ) (resid 75 and (name he# or name hd# or name hz )) 2.80 8.00 0.50 !              
assign (resid 27 and name hd2# ) (resid 75 and (name hd# or name he# or name hz )) 3.20 8.00 0.50 !              
assign (resid 34 and name ha1 ) (resid 75 and (name hd# or name he# or name hz )) 4.40 8.00 0.50 !              
assign (resid 34 and name hn ) (resid 75 and (name hd# or name he# or name hz )) 3.80 8.00 0.50 !              
assign (resid 34 and name ha1 ) (resid 75 and (name hd# or name he# or name hz )) 4.30 8.00 0.50 !              
assign (resid 58 and name hb1 ) (resid 75 and (name hd# or name he# or name hz )) 4.80 8.00 0.50 !              
assign (resid 60 and name hd# ) (resid 23 and (name he# or name hz )) 5.30 8.00 0.50 !              
assign (resid 73 and name hg1# ) (resid 23 and (name he# or name hz )) 4.70 8.00 0.50 !              
assign (resid 73 and name hg2# ) (resid 23 and (name he# or name hz )) 4.10 8.00 0.50 !         
assign (resid 73 and name hg2# ) ((resid 38 and name hd# ) or (resid 67 and name hd2# )) 2.90 8.00 0.50 ! 
assign (resid 84 and name hb# ) (resid 23 and (name he# or name hz )) 2.60 8.00 0.50 !              
assign (resid 86 and name ha ) (resid 23 and (name he# or name hz )) 4.30 8.00 0.50 !              
assign (resid 86 and name hb# ) (resid 23 and (name he# or name hz )) 4.00 8.00 0.50 !              
assign (resid 86 and name hg ) (resid 23 and (name he# or name hz )) 3.80 8.00 0.50 !              
assign (resid 89 and name hb2 ) (resid 16 and (name hd# or name he# )) 3.20 8.00 0.50 !              
assign (resid 89 and name hb1 ) (resid 16 and (name hd# or name he# )) 3.60 8.00 0.50 !              
assign (resid 91 and name hd1# ) (resid 16 and (name hd# or name he# )) 2.70 8.00 0.50 !
assign (resid 75 and (name hd# or name he# or name hz )) (resid 36 and name he1 ) 3.60 8.00 0.50 !
assign (resid 75 and (name hd# or name he# or name hz )) (resid 36 and name HD1 ) 4.20 8.00 0.50 !              
assign (resid 75 and (name hd# or name he# or name hz )) (resid 58 and name he1 ) 3.90 8.00 0.50 !              
assign (resid 77 and name hb# ) (resid 75 and (name hd# or name he# or name hz )) 3.00 8.00 0.50 !              
assign (resid 77 and name hb# ) (resid 75 and (name hd# or name he# or name hz )) 2.70 8.00 0.50 !
assign ((resid 62 and name hd1# ) or (resid 86 and name hd2# )) (resid 23 and (name he# or name hz )) 3.50 8.00 0.50 !
assign ((resid 62 and name hd1# ) or (resid 86 and name hd2# )) (resid 23 and name hd# ) 3.50 8.00 0.50 !                                  
assign (resid 25 and (name hd1# or name hg12 )) (resid 25 and name hg2# ) 2.30 8.00 0.50 !
assign (resid 25 and (name hd1# or name hg12 )) (resid 26 and name hn ) 3.20 8.00 0.50 !                
assign (resid 25 and (name hd1# or name hg12 )) (resid 75 and (name hd# or name he# or name hz )) 3.70 8.00 0.50 !
assign (resid 25 and (name hd1# or name hg12 )) (resid 9 and name ha ) 3.00 8.00 0.50 !
assign (resid 25 and (name hd1# or name hg12 )) (resid 10 and name hd2# ) 3.00 8.00 0.50 !
assign (resid 25 and (name hd1# or name hg12 )) (resid 10 and name hn) 3.60 8.00 0.50 !
assign (resid 25 and (name hd1# or name hg12 )) (resid 82 and name hb2) 2.50 8.00 0.50 !
assign (resid 25 and (name hd1# or name hg12 )) (resid 82 and name hb1) 2.60 8.00 0.50 !
assign ((resid 86 and name hd2# ) or (resid 38 and name hd# )) (resid 73 and name hg2# ) 2.80 8.00 0.50 !           
assign (resid 51 and (name hg2# or name hg11 )) (resid 52 and name hn ) 3.30 8.00 0.50 !
assign (resid 51 and (name hg2# or name hg11 )) (resid 36 and name he1 ) 3.20 8.00 0.50 !
assign (resid 51 and (name hg2# or name hg11 )) (resid 36 and name hd1 ) 3.00 8.00 0.50 !
assign (resid 51 and (name hg2# or name hg11 )) (resid 60 and name hd# ) 2.60 8.00 0.50 !

              


!! Phi angle restraints
!! the residue numbers are shifted by 2
!! with respect to the deposited sequence
!1 (i.e. Leu1 -> resid 3; Ile2 -> resid 4 etc.)

  !!    4
 assign (resid   3 and name c )   (resid   4 and name n ) 
        (resid   4 and name ca)   (resid   4 and name c )  1.0 -120.0 50.0 2
  !!    5
 assign (resid   4 and name c )   (resid   5 and name n ) 
        (resid   5 and name ca)   (resid   5 and name c )  1.0 -120.0 40.0 2
  !!    8 
 assign (resid   7 and name c )   (resid   8 and name n ) 
        (resid   8 and name ca)   (resid   8 and name c )  1.0 -120.0 40.0 2
  !!    10 
 assign (resid   9 and name c )   (resid   10 and name n ) 
        (resid   10 and name ca)   (resid   10 and name c )  1.0 -50.0 40.0 2
  !!    11 
 assign (resid   10 and name c )   (resid   11 and name n ) 
        (resid   11 and name ca)   (resid   11 and name c )  1.0 -120.0 40.0 2
  !!    13 
 assign (resid   12 and name c )   (resid   13 and name n ) 
        (resid   13 and name ca)   (resid   13 and name c )  1.0 -120.0 40.0 2
  !!    14 
 assign (resid   13 and name c )   (resid   14 and name n ) 
        (resid   14 and name ca)   (resid   14 and name c )  1.0 -120.0 40.0 2
  !!    15 
 assign (resid   14 and name c )   (resid   15 and name n ) 
        (resid   15 and name ca)   (resid   15 and name c )  1.0 -120.0 40.0 2
  !!    16
 assign (resid   15 and name c )   (resid   16 and name n ) 
        (resid   16 and name ca)   (resid   16 and name c )  1.0 -120.0 50.0 2
  !!    20
 assign (resid   19 and name c )   (resid   20 and name n ) 
        (resid   20 and name ca)   (resid   20 and name c )  1.0 -120.0 40.0 2
  !!    21 
 assign (resid   20 and name c )   (resid   21 and name n ) 
        (resid   21 and name ca)   (resid   21 and name c )  1.0 -120.0 40.0 2
  !!    22
 assign (resid   21 and name c )   (resid   22 and name n ) 
        (resid   22 and name ca)   (resid   22 and name c )  1.0 -120.0 40.0 2
  !!    23 
 assign (resid   22 and name c )   (resid   23 and name n ) 
        (resid   23 and name ca)   (resid   23 and name c )  1.0 -120.0 40.0 2
  !!    24
 assign (resid   23 and name c )   (resid   24 and name n ) 
        (resid   24 and name ca)   (resid   24 and name c )  1.0 -120.0 40.0 2
  !!    25
 assign (resid   24 and name c )   (resid   25 and name n ) 
        (resid   25 and name ca)   (resid   25 and name c )  1.0 -120.0 50.0 2
  !!    26 
 assign (resid   25 and name c )   (resid   26 and name n ) 
        (resid   26 and name ca)   (resid   26 and name c )  1.0 -120.0 40.0 2
  !!    27 
 assign (resid   26 and name c )   (resid   27 and name n ) 
        (resid   27 and name ca)   (resid   27 and name c )  1.0 -120.0 40.0 2
  !!    29 
 assign (resid   28 and name c )   (resid   29 and name n ) 
        (resid   29 and name ca)   (resid   29 and name c )  1.0 -120.0 40.0 2
  !!    36 
 assign (resid   35 and name c )   (resid   36 and name n ) 
        (resid   36 and name ca)   (resid   36 and name c )  1.0 -120.0 50.0 2
  !!    39 
 assign (resid   38 and name c )   (resid   39 and name n ) 
        (resid   39 and name ca)   (resid   39 and name c )  1.0 -60.0 45.0 2
  !!    41 
 assign (resid   40 and name c )   (resid   41 and name n ) 
        (resid   41 and name ca)   (resid   41 and name c )  1.0 -120.0 40.0 2
  !!    43 
 assign (resid   42 and name c )   (resid   43 and name n ) 
        (resid   43 and name ca)   (resid   43 and name c )  1.0 -120.0 50.0 2
  !!    44 
 assign (resid   43 and name c )   (resid   44 and name n ) 
        (resid   44 and name ca)   (resid   44 and name c )  1.0 -120.0 50.0 2
  !!    45 
 assign (resid   44 and name c )   (resid   45 and name n ) 
        (resid   45 and name ca)   (resid   45 and name c )  1.0 -50.0 40.0 2
  !!    48
 assign (resid   47 and name c )   (resid   48 and name n ) 
        (resid   48 and name ca)   (resid   48 and name c )  1.0 -120.0 50.0 2
  !!    49
 assign (resid   48 and name c )   (resid   49 and name n ) 
        (resid   49 and name ca)   (resid   49 and name c )  1.0 -120.0 50.0 2
  !!    50
 assign (resid   49 and name c )   (resid   50 and name n ) 
        (resid   50 and name ca)   (resid   50 and name c )  1.0 -120.0 40.0 2
  !!    51 
 assign (resid   50 and name c )   (resid   51 and name n ) 
        (resid   51 and name ca)   (resid   51 and name c )  1.0 -120.0 40.0 2
  !!    52 
 assign (resid   51 and name c )   (resid   52 and name n ) 
        (resid   52 and name ca)   (resid   52 and name c )  1.0 -120.0 40.0 2
  !!    53 
 assign (resid   52 and name c )   (resid   53 and name n ) 
        (resid   53 and name ca)   (resid   53 and name c )  1.0 -120.0 40.0 2
  !!    54 
 assign (resid   53 and name c )   (resid   54 and name n ) 
        (resid   54 and name ca)   (resid   54 and name c )  1.0 -120.0 40.0 2
  !!    56 
 assign (resid   55 and name c )   (resid   56 and name n ) 
        (resid   56 and name ca)   (resid   56 and name c )  1.0 -50.0 40.0 2
  !!    58 
 assign (resid   57 and name c )   (resid   58 and name n ) 
        (resid   58 and name ca)   (resid   58 and name c )  1.0 -120.0 40.0 2
  !!    59 
 assign (resid   58 and name c )   (resid   59 and name n ) 
        (resid   59 and name ca)   (resid   59 and name c )  1.0 -120.0 40.0 2
  !!    60 
 assign (resid   59 and name c )   (resid   60 and name n ) 
        (resid   60 and name ca)   (resid   60 and name c )  1.0 -120.0 40.0 2
  !!    62 
 assign (resid   61 and name c )   (resid   62 and name n ) 
        (resid   62 and name ca)   (resid   62 and name c )  1.0 -120.0 50.0 2
  !!    63 
 assign (resid   62 and name c )   (resid   63 and name n ) 
        (resid   63 and name ca)   (resid   63 and name c )  1.0 -120.0 50.0 2
  !!    64 
 assign (resid   63 and name c )   (resid   64 and name n ) 
        (resid   64 and name ca)   (resid   64 and name c )  1.0 -60.0 45.0 2
  !!    66 
 assign (resid   65 and name c )   (resid   66 and name n ) 
        (resid   66 and name ca)   (resid   66 and name c )  1.0 -120.0 50.0 2
  !!    67 
 assign (resid   66 and name c )   (resid   67 and name n ) 
        (resid   67 and name ca)   (resid   67 and name c )  1.0 -50.0 40.0 2
  !!    70 
 assign (resid   69 and name c )   (resid   70 and name n ) 
        (resid   70 and name ca)   (resid   70 and name c )  1.0 -50.0 40.0 2 
  !!    73 
 assign (resid   72 and name c )   (resid   73 and name n ) 
        (resid   73 and name ca)   (resid   73 and name c )  1.0 -120.0 40.0 2
  !!    74 
 assign (resid   73 and name c )   (resid   74 and name n ) 
        (resid   74 and name ca)   (resid   74 and name c )  1.0 -120.0 40.0 2
  !!    75 
 assign (resid   74 and name c )   (resid   75 and name n ) 
        (resid   75 and name ca)   (resid   75 and name c )  1.0 -120.0 50.0 2
  !!    76 
 assign (resid   75 and name c )   (resid   76 and name n ) 
        (resid   76 and name ca)   (resid   76 and name c )  1.0 -120.0 50.0 2                                                                                                                                                                                                                      
  !!    77 
 assign (resid   76 and name c )   (resid   77 and name n ) 
        (resid   77 and name ca)   (resid   77 and name c )  1.0 -120.0 50.0 2
  !!    81 
 assign (resid   80 and name c )   (resid   81 and name n ) 
        (resid   81 and name ca)   (resid   81 and name c )  1.0 -120.0 40.0 2
  !!    83 
 assign (resid   82 and name c )   (resid   83 and name n ) 
        (resid   83 and name ca)   (resid   83 and name c )  1.0 -120.0 50.0 2
  !!    84 
 assign (resid   83 and name c )   (resid   84 and name n ) 
        (resid   84 and name ca)   (resid   84 and name c )  1.0 -60.0 40.0 2
  !!    85 
 assign (resid   84 and name c )   (resid   85 and name n ) 
        (resid   85 and name ca)   (resid   85 and name c )  1.0 -120.0 40.0 2
  !!    86 
 assign (resid   85 and name c )   (resid   86 and name n ) 
        (resid   86 and name ca)   (resid   86 and name c )  1.0 -120.0 40.0 2
  !!    87 
 assign (resid   86 and name c )   (resid   87 and name n ) 
        (resid   87 and name ca)   (resid   87 and name c )  1.0 -120.0 50.0 2
  !!    88 
 assign (resid   87 and name c )   (resid   88 and name n ) 
        (resid   88 and name ca)   (resid   88 and name c )  1.0 -120.0 40.0 2 
  !!    90 
 assign (resid   89 and name c )   (resid   90 and name n ) 
        (resid   90 and name ca)   (resid   90 and name c )  1.0 -60.0 45.0 2 
  !!    91 
 assign (resid   90 and name c )   (resid   91 and name n ) 
        (resid   91 and name ca)   (resid   91 and name c )  1.0 -120.0 50.0 2                                          
                                                                                                                                      

  Entry H atom name         Submitted Coord H atom name
    1   1H    LEU   1          2H        LEU   1 -20.312  10.493  -6.451
    2   2H    LEU   1          1H        LEU   1 -20.293   9.341  -7.699
    3   3H    LEU   1          3H        LEU   1 -19.590   8.976  -6.199
    4    HA   LEU   1           HA       LEU   1 -17.851   9.484  -7.789
    5   1HB   LEU   1          2HB       LEU   1 -19.647  11.894  -8.121
    6   2HB   LEU   1          1HB       LEU   1 -17.971  11.908  -8.672
    7    HG   LEU   1           HG       LEU   1 -19.297   9.478  -9.528
    8   1HD1  LEU   1          1H1       LEU   1 -20.634  12.122 -10.097
    9   2HD1  LEU   1          3H1       LEU   1 -20.732  10.791 -11.248
   10   3HD1  LEU   1          2H1       LEU   1 -21.375  10.594  -9.618
   11   1HD2  LEU   1          1H2       LEU   1 -17.218  10.927 -10.369
   12   2HD2  LEU   1          3H2       LEU   1 -18.151   9.933 -11.488
   13   3HD2  LEU   1          2H2       LEU   1 -18.456  11.668 -11.386
   14    H    ILE   2           H        ILE   2 -16.351   9.532  -6.133
   15    HA   ILE   2           HA       ILE   2 -16.357  11.939  -4.338
   16    HB   ILE   2           HB       ILE   2 -14.960   9.809  -3.125
   17   1HG1  ILE   2          2HG1      ILE   2 -17.551   8.904  -4.422
   18   2HG1  ILE   2          1HG1      ILE   2 -15.941   8.262  -4.751
   19   1HG2  ILE   2          1HG2      ILE   2 -16.453  11.548  -2.086
   20   2HG2  ILE   2          3HG2      ILE   2 -17.843  10.643  -2.687
   21   3HG2  ILE   2          2HG2      ILE   2 -16.760   9.912  -1.502
   22   1HD1  ILE   2          3H1       ILE   2 -15.868   7.801  -2.181
   23   2HD1  ILE   2          2H1       ILE   2 -17.622   7.954  -2.273
   24   3HD1  ILE   2          1H1       ILE   2 -16.795   6.711  -3.212
   25    H    GLU   3           H        GLU   3 -13.963  11.970  -3.267
   26    HA   GLU   3           HA       GLU   3 -11.961  11.562  -5.462
   27   1HB   GLU   3          2HB       GLU   3 -12.838  13.997  -3.987
   28   2HB   GLU   3          1HB       GLU   3 -11.107  13.846  -4.294
   29   1HG   GLU   3          2HG       GLU   3 -11.510  13.574  -6.683
   30   2HG   GLU   3          1HG       GLU   3 -13.253  13.583  -6.420
   31    H    VAL   4           H        VAL   4  -9.771  12.602  -4.031
   32    HA   VAL   4           HA       VAL   4  -9.599  10.735  -1.686
   33    HB   VAL   4           HB       VAL   4  -7.700  11.414  -3.939
   34   1HG1  VAL   4          3HG1      VAL   4  -7.063  10.803  -1.167
   35   2HG1  VAL   4          2HG1      VAL   4  -6.434   9.569  -2.257
   36   3HG1  VAL   4          1HG1      VAL   4  -5.984  11.259  -2.484
   37   1HG2  VAL   4          3HG2      VAL   4  -9.282   9.079  -3.025
   38   2HG2  VAL   4          2HG2      VAL   4  -8.771   9.522  -4.653
   39   3HG2  VAL   4          1HG2      VAL   4  -7.643   8.717  -3.564
   40    H    GLU   5           H        GLU   5 -10.044  12.456  -0.166
   41    HA   GLU   5           HA       GLU   5  -8.884  15.034  -0.123
   42   1HB   GLU   5          2HB       GLU   5  -9.363  13.367   2.344
   43   2HB   GLU   5          1HB       GLU   5  -9.693  15.082   2.095
   44   1HG   GLU   5          2HG       GLU   5 -11.100  13.019   0.419
   45   2HG   GLU   5          1HG       GLU   5 -11.689  13.395   2.040
   46    H    LYS   6           H        LYS   6  -7.581  11.932   0.983
   47    HA   LYS   6           HA       LYS   6  -4.950  13.295   1.441
   48   1HB   LYS   6          2HB       LYS   6  -6.503  12.465   3.436
   49   2HB   LYS   6          1HB       LYS   6  -5.802  10.898   3.028
   50   1HG   LYS   6          2HG       LYS   6  -3.769  11.461   3.855
   51   2HG   LYS   6          1HG       LYS   6  -3.831  13.074   3.145
   52   1HD   LYS   6          2HCD      LYS   6  -5.585  13.591   4.984
   53   2HD   LYS   6          1HCD      LYS   6  -4.971  12.136   5.773
   54   1HE   LYS   6          2HCE      LYS   6  -2.755  13.052   5.944
   55   2HE   LYS   6          1HCE      LYS   6  -3.168  14.407   4.874
   56   1HZ   LYS   6          1HZ       LYS   6  -4.898  15.047   6.483
   57   2HZ   LYS   6          3HZ       LYS   6  -4.361  13.828   7.533
   58   3HZ   LYS   6          2HZ       LYS   6  -3.337  15.127   7.149
   59    HA   PRO   7           HA       PRO   7  -3.989  10.095  -1.555
   60   1HB   PRO   7          2HB       PRO   7  -1.474  11.032  -2.101
   61   2HB   PRO   7          1HB       PRO   7  -2.943  11.733  -2.811
   62   1HG   PRO   7          2HG       PRO   7  -1.291  12.705  -0.536
   63   2HG   PRO   7          1HG       PRO   7  -2.109  13.621  -1.810
   64   1HD   PRO   7          2HCD      PRO   7  -3.078  13.364   0.732
   65   2HD   PRO   7          1HCD      PRO   7  -4.104  13.645  -0.692
   66    H    LEU   8           H        LEU   8  -1.693   8.805  -1.757
   67    HA   LEU   8           HA       LEU   8  -1.281   7.599   0.899
   68   1HB   LEU   8          2HB       LEU   8  -0.177   6.998  -1.865
   69   2HB   LEU   8          1HB       LEU   8  -0.019   5.947  -0.456
   70    HG   LEU   8           HG       LEU   8  -2.725   6.878  -1.413
   71   1HD1  LEU   8          1H1       LEU   8  -0.960   4.707  -2.496
   72   2HD1  LEU   8          3H1       LEU   8  -2.701   4.431  -2.417
   73   3HD1  LEU   8          2H1       LEU   8  -2.064   5.782  -3.356
   74   1HD2  LEU   8          1H2       LEU   8  -2.216   5.768   0.883
   75   2HD2  LEU   8          3H2       LEU   8  -3.541   5.110  -0.077
   76   3HD2  LEU   8          2H2       LEU   8  -1.980   4.291  -0.050
   77    H    TYR   9           H1       TYR   9   1.328   6.817   0.891
   78    HA   TYR   9           H2       TYR   9   3.024   9.227   0.461
   79   1HB   TYR   9           H4       TYR   9   2.046   8.082   3.020
   80   2HB   TYR   9           H3       TYR   9   3.758   8.506   2.983
   81    HD1  TYR   9           H5       TYR   9   0.684  10.022   1.450
   82    HD2  TYR   9           H6       TYR   9   4.114  10.586   3.971
   83    HE1  TYR   9           H7       TYR   9   0.095  12.416   1.712
   84    HE2  TYR   9           H8       TYR   9   3.527  12.981   4.235
   85    HH   TYR   9           H9       TYR   9   2.136  14.604   3.659
   86    H    GLY  10           H        GLY  10   4.971   8.549  -0.363
   87   1HA   GLY  10          2HA       GLY  10   5.606   5.771  -0.687
   88   2HA   GLY  10          1HA       GLY  10   6.720   7.109  -0.981
   89    H    VAL  11           H        VAL  11   6.562   4.392   0.742
   90    HA   VAL  11           HA       VAL  11   8.114   5.564   3.021
   91    HB   VAL  11           HB       VAL  11   5.677   4.816   3.439
   92   1HG1  VAL  11          1HG1      VAL  11   6.776   2.480   2.247
   93   2HG1  VAL  11          3HG1      VAL  11   6.404   2.089   3.924
   94   3HG1  VAL  11          2HG1      VAL  11   5.141   2.712   2.864
   95   1HG2  VAL  11          2HG2      VAL  11   7.580   5.118   5.152
   96   2HG2  VAL  11          1HG2      VAL  11   6.236   4.082   5.635
   97   3HG2  VAL  11          3HG2      VAL  11   7.752   3.364   5.093
   98    H    GLU  12           H        GLU  12   9.827   4.208   3.799
   99    HA   GLU  12           HA       GLU  12  10.672   2.102   1.853
  100   1HB   GLU  12          2HB       GLU  12  12.364   3.312   4.033
  101   2HB   GLU  12          1HB       GLU  12  12.865   2.702   2.455
  102   1HG   GLU  12          2HG       GLU  12  11.768   4.585   1.343
  103   2HG   GLU  12          1HG       GLU  12  11.173   5.179   2.893
  104    H    VAL  13           H        VAL  13  11.680   0.133   2.790
  105    HA   VAL  13           HA       VAL  13  11.122  -0.467   5.629
  106    HB   VAL  13           HB       VAL  13   8.981  -0.974   4.805
  107   1HG1  VAL  13          1HG1      VAL  13  10.478  -1.449   2.307
  108   2HG1  VAL  13          3HG1      VAL  13   9.114  -2.539   2.557
  109   3HG1  VAL  13          2HG1      VAL  13   8.858  -0.794   2.541
  110   1HG2  VAL  13          1HG2      VAL  13   9.969  -2.925   5.958
  111   2HG2  VAL  13          3HG2      VAL  13   8.855  -3.438   4.690
  112   3HG2  VAL  13          2HG2      VAL  13  10.595  -3.516   4.418
  113    H    PHE  14           H1       PHE  14  12.375  -2.240   6.356
  114    HA   PHE  14           H2       PHE  14  14.454  -3.189   4.446
  115   1HB   PHE  14           H4       PHE  14  14.256  -2.470   7.236
  116   2HB   PHE  14           H3       PHE  14  14.889  -4.109   7.093
  117    HD1  PHE  14           H5       PHE  14  15.355  -1.775   4.324
  118    HD2  PHE  14           H6       PHE  14  17.109  -3.343   7.918
  119    HE1  PHE  14           H7       PHE  14  17.559  -0.866   3.645
  120    HE2  PHE  14           H8       PHE  14  19.314  -2.432   7.238
  121    HZ   PHE  14           H9       PHE  14  19.537  -1.194   5.102
  122    H    VAL  15           H        VAL  15  12.686  -4.636   3.448
  123    HA   VAL  15           HA       VAL  15  11.319  -6.643   3.546
  124    HB   VAL  15           HB       VAL  15  14.244  -7.335   3.973
  125   1HG1  VAL  15          1HG1      VAL  15  12.357  -9.158   4.308
  126   2HG1  VAL  15          3HG1      VAL  15  12.287  -9.110   2.546
  127   3HG1  VAL  15          2HG1      VAL  15  13.794  -9.535   3.357
  128   1HG2  VAL  15          3HG2      VAL  15  12.804  -6.125   1.819
  129   2HG2  VAL  15          2HG2      VAL  15  14.503  -6.598   1.861
  130   3HG2  VAL  15          1HG2      VAL  15  13.282  -7.746   1.310
  131    H    GLY  16           H        GLY  16   9.994  -7.009   5.317
  132   1HA   GLY  16          2HA       GLY  16   9.768  -8.680   7.182
  133   2HA   GLY  16          1HA       GLY  16  11.311  -8.071   7.786
  134    H    GLU  17           H        GLU  17  10.799  -5.282   7.347
  135    HA   GLU  17           HA       GLU  17   9.505  -4.567   9.778
  136   1HB   GLU  17          2HB       GLU  17  10.714  -3.325   7.438
  137   2HB   GLU  17          1HB       GLU  17   9.341  -2.383   8.023
  138   1HG   GLU  17          2HG       GLU  17  10.316  -1.991  10.098
  139   2HG   GLU  17          1HG       GLU  17  11.332  -3.429  10.005
  140    H    THR  18           H        THR  18   7.811  -2.401   8.642
  141    HA   THR  18           HA       THR  18   5.550  -3.903   7.418
  142    HB   THR  18           HB       THR  18   4.915  -2.185   9.765
  143    HG1  THR  18           HG1      THR  18   5.694  -3.586  11.218
  144   1HG2  THR  18          3HG2      THR  18   3.883  -4.585   8.362
  145   2HG2  THR  18          2HG2      THR  18   3.629  -4.545  10.107
  146   3HG2  THR  18          1HG2      THR  18   3.004  -3.244   9.094
  147    H    ALA  19           H        ALA  19   4.990  -2.623   5.697
  148    HA   ALA  19           HA       ALA  19   5.610   0.239   5.635
  149   1HB   ALA  19          3HB       ALA  19   4.649  -1.914   3.844
  150   2HB   ALA  19          2HB       ALA  19   4.053  -0.301   3.450
  151   3HB   ALA  19          1HB       ALA  19   5.789  -0.608   3.517
  152    H    HIS  20           H        HIS  20   3.883   1.873   5.192
  153    HA   HIS  20           HA       HIS  20   1.190   1.095   6.242
  154   1HB   HIS  20          2HB       HIS  20   3.251   2.818   7.403
  155   2HB   HIS  20          1HB       HIS  20   1.701   3.645   7.235
  156    HD1  HIS  20           HN1      HIS  20   2.747   2.877  10.044
  157    HD2  HIS  20           H2       HIS  20   0.201   0.472   7.783
  158    HE1  HIS  20           HC1      HIS  20   1.554   1.359  11.683
  159    H    PHE  21           H1       PHE  21  -0.435   1.942   4.992
  160    HA   PHE  21           H2       PHE  21   0.150   4.354   3.318
  161   1HB   PHE  21           H4       PHE  21  -1.066   1.702   2.486
  162   2HB   PHE  21           H3       PHE  21  -1.051   3.139   1.465
  163    HD1  PHE  21           H6       PHE  21   1.237   4.238   0.984
  164    HD2  PHE  21           H5       PHE  21   0.794   0.258   2.539
  165    HE1  PHE  21           H8       PHE  21   3.543   3.696   0.252
  166    HE2  PHE  21           H7       PHE  21   3.103  -0.284   1.806
  167    HZ   PHE  21           H9       PHE  21   4.477   1.435   0.663
  168    H    GLU  22           H        GLU  22  -1.352   5.859   3.953
  169    HA   GLU  22           HA       GLU  22  -4.074   4.891   4.754
  170   1HB   GLU  22          2HB       GLU  22  -2.316   7.214   5.545
  171   2HB   GLU  22          1HB       GLU  22  -4.045   7.218   5.899
  172   1HG   GLU  22          2HG       GLU  22  -3.873   5.532   7.451
  173   2HG   GLU  22          1HG       GLU  22  -2.526   4.758   6.616
  174    H    ILE  23           H        ILE  23  -5.892   6.275   4.106
  175    HA   ILE  23           HA       ILE  23  -5.550   8.423   2.176
  176    HB   ILE  23           HB       ILE  23  -4.925   6.495   0.797
  177   1HG1  ILE  23          2HG1      ILE  23  -7.739   7.004  -0.078
  178   2HG1  ILE  23          1HG1      ILE  23  -6.659   8.392   0.062
  179   1HG2  ILE  23          1HG2      ILE  23  -7.570   5.395   1.779
  180   2HG2  ILE  23          3HG2      ILE  23  -6.704   4.728   0.395
  181   3HG2  ILE  23          2HG2      ILE  23  -5.969   4.691   1.997
  182   1HD1  ILE  23          1H1       ILE  23  -4.985   7.081  -1.336
  183   2HD1  ILE  23          3H1       ILE  23  -6.277   5.922  -1.646
  184   3HD1  ILE  23          2H1       ILE  23  -6.441   7.592  -2.189
  185    H    GLU  24           H        GLU  24  -7.288   9.686   2.712
  186    HA   GLU  24           HA       GLU  24  -9.759   8.394   3.757
  187   1HB   GLU  24          2HB       GLU  24  -8.222  10.719   4.311
  188   2HB   GLU  24          1HB       GLU  24  -9.788  11.274   3.717
  189   1HG   GLU  24          2HG       GLU  24 -10.968  10.181   5.430
  190   2HG   GLU  24          1HG       GLU  24  -9.629   9.089   5.784
  191    H    LEU  25           H        LEU  25 -11.758   8.637   2.713
  192    HA   LEU  25           HA       LEU  25 -11.648   9.728  -0.069
  193   1HB   LEU  25          2HB       LEU  25 -13.699   7.921   1.246
  194   2HB   LEU  25          1HB       LEU  25 -13.472   8.193  -0.482
  195    HG   LEU  25           HG       LEU  25 -11.587   6.784   1.421
  196   1HD1  LEU  25          3H1       LEU  25 -13.602   5.616   0.296
  197   2HD1  LEU  25          2H1       LEU  25 -12.701   5.807  -1.208
  198   3HD1  LEU  25          1H1       LEU  25 -12.019   4.860   0.114
  199   1HD2  LEU  25          2H2       LEU  25 -10.735   8.462  -0.545
  200   2HD2  LEU  25          1H2       LEU  25  -9.862   7.005  -0.068
  201   3HD2  LEU  25          3H2       LEU  25 -10.935   6.972  -1.467
  202    H    SER  26           H        SER  26 -14.649   9.735  -0.061
  203    HA   SER  26           HA       SER  26 -15.092  12.215   1.572
  204   1HB   SER  26          2HB       SER  26 -15.034  11.815  -1.234
  205   2HB   SER  26          1HB       SER  26 -16.725  12.056  -0.802
  206    HG   SER  26           HG       SER  26 -15.533  14.019  -1.199
  207    H    GLU  27           H        GLU  27 -16.522   9.305   0.130
  208    HA   GLU  27           HA       GLU  27 -18.843   9.611   2.010
  209   1HB   GLU  27          2HB       GLU  27 -18.692   8.422  -0.779
  210   2HB   GLU  27          1HB       GLU  27 -20.147   8.488   0.217
  211   1HG   GLU  27          2HG       GLU  27 -19.639  11.051   0.342
  212   2HG   GLU  27          1HG       GLU  27 -18.648  10.748  -1.084
  213    HA   PRO  28           HA       PRO  28 -17.394   5.720   3.541
  214   1HB   PRO  28          2HB       PRO  28 -19.553   5.148   5.122
  215   2HB   PRO  28          1HB       PRO  28 -18.319   6.343   5.567
  216   1HG   PRO  28          2HG       PRO  28 -21.040   6.760   4.447
  217   2HG   PRO  28          1HG       PRO  28 -20.151   7.714   5.643
  218   1HD   PRO  28          2HCD      PRO  28 -20.418   8.421   3.009
  219   2HD   PRO  28          1HCD      PRO  28 -19.080   8.949   4.051
  220    H    ASP  29           H        ASP  29 -18.733   3.455   3.959
  221    HA   ASP  29           HA       ASP  29 -19.893   1.663   2.938
  222   1HB   ASP  29          2HB       ASP  29 -21.791   3.181   3.032
  223   2HB   ASP  29          1HB       ASP  29 -21.215   4.048   1.607
  224    H    VAL  30           H        VAL  30 -17.882   1.014   1.878
  225    HA   VAL  30           HA       VAL  30 -18.053   0.821  -0.985
  226    HB   VAL  30           HB       VAL  30 -16.568   3.092   0.260
  227   1HG1  VAL  30          2HG1      VAL  30 -14.881   1.461  -0.818
  228   2HG1  VAL  30          1HG1      VAL  30 -15.626   1.907  -2.354
  229   3HG1  VAL  30          3HG1      VAL  30 -14.841   3.138  -1.363
  230   1HG2  VAL  30          2HG2      VAL  30 -18.477   2.574  -1.899
  231   2HG2  VAL  30          1HG2      VAL  30 -18.144   4.076  -1.036
  232   3HG2  VAL  30          3HG2      VAL  30 -17.147   3.612  -2.414
  233    H    HIS  31           H        HIS  31 -15.705   0.137  -1.842
  234    HA   HIS  31           HA       HIS  31 -13.948  -1.076   0.162
  235   1HB   HIS  31          2HB       HIS  31 -14.496  -3.407  -0.838
  236   2HB   HIS  31          1HB       HIS  31 -15.661  -2.713   0.289
  237    HD1  HIS  31           HN1      HIS  31 -17.546  -4.135  -0.928
  238    HD2  HIS  31           H2       HIS  31 -15.729  -1.233  -3.305
  239    HE1  HIS  31           HC1      HIS  31 -19.034  -3.836  -2.956
  240    H    GLY  32           H        GLY  32 -12.273  -0.002  -1.014
  241   1HA   GLY  32          2HA       GLY  32 -11.998  -0.505  -3.902
  242   2HA   GLY  32          1HA       GLY  32 -10.923   0.489  -2.916
  243    H    GLN  33           H        GLN  33  -9.137  -0.675  -3.980
  244    HA   GLN  33           HA       GLN  33  -8.351  -3.053  -2.428
  245   1HB   GLN  33          2HB       GLN  33  -9.835  -3.485  -4.648
  246   2HB   GLN  33          1HB       GLN  33  -8.233  -3.411  -5.381
  247   1HG   GLN  33          2HG       GLN  33  -7.460  -5.271  -4.217
  248   2HG   GLN  33          1HG       GLN  33  -8.626  -5.063  -2.910
  249   1HE2  GLN  33          2HE2      GLN  33 -10.164  -7.842  -4.619
  250   2HE2  GLN  33          1HE2      GLN  33  -9.047  -7.474  -3.395
  251    H    TRP  34           H        TRP  34  -6.187  -2.802  -2.038
  252    HA   TRP  34           HA       TRP  34  -4.629  -0.788  -3.484
  253   1HB   TRP  34          2HB       TRP  34  -3.868  -2.821  -1.369
  254   2HB   TRP  34          1HB       TRP  34  -2.935  -1.425  -1.840
  255    HD1  TRP  34           H1       TRP  34  -6.587  -1.967  -0.777
  256    HE1  TRP  34           HE1      TRP  34  -7.199  -0.091   0.902
  257    HE3  TRP  34           H3       TRP  34  -2.198   0.462  -0.695
  258    HZ2  TRP  34           HZ2      TRP  34  -5.911   2.189   2.121
  259    HZ3  TRP  34           HZ3      TRP  34  -1.855   2.494   0.716
  260    HH2  TRP  34           HH2      TRP  34  -3.713   3.355   2.123
  261    H    LYS  35           H        LYS  35  -2.591  -1.306  -4.595
  262    HA   LYS  35           HA       LYS  35  -2.058  -4.103  -5.349
  263   1HB   LYS  35          2HB       LYS  35  -3.609  -3.916  -7.027
  264   2HB   LYS  35          1HB       LYS  35  -3.564  -2.153  -7.003
  265   1HG   LYS  35          2HG       LYS  35  -1.621  -2.069  -8.353
  266   2HG   LYS  35          1HG       LYS  35  -1.246  -3.768  -8.065
  267   1HD   LYS  35          2HCD      LYS  35  -2.288  -4.169 -10.038
  268   2HD   LYS  35          1HCD      LYS  35  -3.789  -3.877  -9.158
  269   1HE   LYS  35          2HCE      LYS  35  -3.120  -1.317  -9.689
  270   2HE   LYS  35          1HCE      LYS  35  -2.360  -2.109 -11.083
  271   1HZ   LYS  35          2HZ       LYS  35  -4.641  -3.452 -10.961
  272   2HZ   LYS  35          1HZ       LYS  35  -5.175  -1.960 -10.347
  273   3HZ   LYS  35          3HZ       LYS  35  -4.463  -2.036 -11.884
  274    H    LEU  36           H        LEU  36   0.141  -4.258  -5.557
  275    HA   LEU  36           HA       LEU  36   1.952  -2.114  -5.283
  276   1HB   LEU  36          2HB       LEU  36   2.149  -4.858  -6.551
  277   2HB   LEU  36          1HB       LEU  36   3.559  -3.827  -6.304
  278    HG   LEU  36           HG       LEU  36   1.736  -4.262  -3.979
  279   1HD1  LEU  36          1H1       LEU  36   3.604  -6.328  -5.155
  280   2HD1  LEU  36          3H1       LEU  36   3.158  -6.331  -3.450
  281   3HD1  LEU  36          2H1       LEU  36   1.916  -6.530  -4.685
  282   1HD2  LEU  36          3H2       LEU  36   4.582  -3.584  -4.544
  283   2HD2  LEU  36          2H2       LEU  36   3.493  -2.933  -3.318
  284   3HD2  LEU  36          1H2       LEU  36   4.264  -4.502  -3.072
  285    H    LYS  37           H        LYS  37   3.771  -2.315  -7.424
  286    HA   LYS  37           HA       LYS  37   3.504  -0.406  -9.196
  287   1HB   LYS  37          2HB       LYS  37   5.033  -2.442  -9.332
  288   2HB   LYS  37          1HB       LYS  37   3.754  -3.237 -10.250
  289   1HG   LYS  37          2HG       LYS  37   3.894  -0.899 -11.606
  290   2HG   LYS  37          1HG       LYS  37   5.566  -1.025 -11.060
  291   1HD   LYS  37          2HCD      LYS  37   4.982  -3.601 -11.909
  292   2HD   LYS  37          1HCD      LYS  37   4.150  -2.587 -13.089
  293   1HE   LYS  37          2HCE      LYS  37   7.093  -2.728 -12.463
  294   2HE   LYS  37          1HCE      LYS  37   6.283  -2.692 -14.041
  295   1HZ   LYS  37          1HZ       LYS  37   5.414  -0.413 -12.981
  296   2HZ   LYS  37          3HZ       LYS  37   6.945  -0.495 -12.257
  297   3HZ   LYS  37          2HZ       LYS  37   6.805  -0.515 -13.950
  298    H    GLY  38           H        GLY  38   1.230  -3.090  -9.071
  299   1HA   GLY  38          2HA       GLY  38  -1.053  -1.918  -9.920
  300   2HA   GLY  38          1HA       GLY  38  -0.221  -2.154 -11.459
  301    H    GLN  39           H        GLN  39   0.027  -4.350  -8.707
  302    HA   GLN  39           HA       GLN  39  -1.384  -6.432 -10.350
  303   1HB   GLN  39          2HB       GLN  39   1.174  -6.287  -8.906
  304   2HB   GLN  39          1HB       GLN  39   0.237  -7.730  -8.515
  305   1HG   GLN  39          2HG       GLN  39   0.366  -7.012 -11.391
  306   2HG   GLN  39          1HG       GLN  39   1.873  -7.570 -10.667
  307   1HE2  GLN  39          2HE2      GLN  39   0.843 -10.921 -10.845
  308   2HE2  GLN  39          1HE2      GLN  39   2.111  -9.794 -10.888
  309    HA   PRO  40           HA       PRO  40  -4.089  -6.185  -6.763
  310   1HB   PRO  40          2HB       PRO  40  -6.073  -7.732  -7.840
  311   2HB   PRO  40          1HB       PRO  40  -5.865  -6.014  -8.235
  312   1HG   PRO  40          2HG       PRO  40  -5.080  -8.423  -9.789
  313   2HG   PRO  40          1HG       PRO  40  -5.715  -6.870 -10.355
  314   1HD   PRO  40          2HCD      PRO  40  -3.072  -7.571 -10.476
  315   2HD   PRO  40          1HCD      PRO  40  -3.651  -5.893 -10.394
  316    H    LEU  41           H        LEU  41  -2.588  -7.531  -5.507
  317    HA   LEU  41           HA       LEU  41  -2.411 -10.394  -5.852
  318   1HB   LEU  41          2HB       LEU  41  -1.387 -10.197  -3.546
  319   2HB   LEU  41          1HB       LEU  41  -0.679  -9.112  -4.742
  320    HG   LEU  41           HG       LEU  41  -3.000  -8.147  -3.111
  321   1HD1  LEU  41          1H1       LEU  41  -0.346  -8.897  -2.083
  322   2HD1  LEU  41          3H1       LEU  41  -0.799  -7.230  -1.729
  323   3HD1  LEU  41          2H1       LEU  41  -1.836  -8.555  -1.204
  324   1HD2  LEU  41          3H2       LEU  41  -1.497  -7.039  -5.100
  325   2HD2  LEU  41          2H2       LEU  41  -2.322  -6.096  -3.859
  326   3HD2  LEU  41          1H2       LEU  41  -0.611  -6.488  -3.676
  327    H    THR  42           H        THR  42  -2.907 -10.391  -2.700
  328    HA   THR  42           HA       THR  42  -5.809 -10.275  -2.471
  329    HB   THR  42           HB       THR  42  -5.455 -12.985  -1.998
  330    HG1  THR  42           HG1      THR  42  -4.484 -13.260  -4.346
  331   1HG2  THR  42          3HG2      THR  42  -7.150 -11.482  -3.406
  332   2HG2  THR  42          2HG2      THR  42  -6.190 -12.095  -4.752
  333   3HG2  THR  42          1HG2      THR  42  -7.021 -13.219  -3.677
  334    H    ALA  43           H        ALA  43  -5.826  -9.458  -0.405
  335    HA   ALA  43           HA       ALA  43  -3.987  -9.475   1.608
  336   1HB   ALA  43          3HB       ALA  43  -6.643  -8.883   1.344
  337   2HB   ALA  43          2HB       ALA  43  -6.710 -10.215   2.499
  338   3HB   ALA  43          1HB       ALA  43  -5.762  -8.774   2.868
  339    H    SER  44           H        SER  44  -2.711 -11.202   2.186
  340    HA   SER  44           HA       SER  44  -4.102 -13.753   2.936
  341   1HB   SER  44          2HB       SER  44  -1.422 -13.367   1.560
  342   2HB   SER  44          1HB       SER  44  -2.143 -14.918   1.983
  343    HG   SER  44           HG       SER  44  -3.685 -14.618   0.474
  344    HA   PRO  45           HA       PRO  45  -1.238 -14.049   6.351
  345   1HB   PRO  45          2HB       PRO  45   1.038 -15.450   5.754
  346   2HB   PRO  45          1HB       PRO  45  -0.550 -16.222   5.942
  347   1HG   PRO  45          2HG       PRO  45   0.924 -15.507   3.460
  348   2HG   PRO  45          1HG       PRO  45  -0.081 -16.923   3.811
  349   1HD   PRO  45          2HCD      PRO  45  -0.930 -14.779   2.337
  350   2HD   PRO  45          1HCD      PRO  45  -2.016 -15.848   3.252
  351    H    ASP  46           H        ASP  46   0.302 -12.893   3.433
  352    HA   ASP  46           HA       ASP  46   2.302 -11.354   5.042
  353   1HB   ASP  46          2HB       ASP  46   2.288 -12.792   2.549
  354   2HB   ASP  46          1HB       ASP  46   2.692 -11.105   2.233
  355    H    CYS  47           H        CYS  47  -0.755 -10.923   3.989
  356    HA   CYS  47           HA       CYS  47  -0.297  -8.029   3.336
  357   1HB   CYS  47          2HB       CYS  47  -1.109  -9.804   1.544
  358   2HB   CYS  47          1HB       CYS  47  -2.665  -9.588   2.346
  359    HG   CYS  47           HG       CYS  47  -2.038  -6.875   1.891
  360    H    GLU  48           H        GLU  48  -1.221  -6.731   4.871
  361    HA   GLU  48           HA       GLU  48  -3.531  -7.830   6.443
  362   1HB   GLU  48          2HB       GLU  48  -0.957  -6.626   7.131
  363   2HB   GLU  48          1HB       GLU  48  -2.303  -5.807   7.922
  364   1HG   GLU  48          2HG       GLU  48  -3.004  -8.441   8.235
  365   2HG   GLU  48          1HG       GLU  48  -1.245  -8.523   8.354
  366    H    ILE  49           H        ILE  49  -5.053  -6.846   4.922
  367    HA   ILE  49           HA       ILE  49  -4.993  -3.874   4.712
  368    HB   ILE  49           HB       ILE  49  -6.307  -6.173   3.298
  369   1HG1  ILE  49          2HG1      ILE  49  -4.921  -3.663   2.307
  370   2HG1  ILE  49          1HG1      ILE  49  -4.110  -5.207   2.575
  371   1HG2  ILE  49          2HG2      ILE  49  -7.523  -3.567   3.817
  372   2HG2  ILE  49          1HG2      ILE  49  -7.331  -3.881   2.092
  373   3HG2  ILE  49          3HG2      ILE  49  -8.237  -5.012   3.098
  374   1HD1  ILE  49          2H1       ILE  49  -6.095  -6.103   1.037
  375   2HD1  ILE  49          1H1       ILE  49  -6.073  -4.439   0.455
  376   3HD1  ILE  49          3H1       ILE  49  -4.623  -5.435   0.332
  377    H    ILE  50           H        ILE  50  -6.069  -2.834   6.351
  378    HA   ILE  50           HA       ILE  50  -8.621  -4.060   7.352
  379    HB   ILE  50           HB       ILE  50  -6.180  -3.264   8.660
  380   1HG1  ILE  50          2HG1      ILE  50  -8.798  -4.209   9.864
  381   2HG1  ILE  50          1HG1      ILE  50  -7.647  -5.286   9.069
  382   1HG2  ILE  50          2HG2      ILE  50  -8.222  -1.281   8.796
  383   2HG2  ILE  50          1HG2      ILE  50  -8.162  -2.084  10.365
  384   3HG2  ILE  50          3HG2      ILE  50  -6.709  -1.339   9.699
  385   1HD1  ILE  50          2H1       ILE  50  -6.062  -3.818  10.823
  386   2HD1  ILE  50          1H1       ILE  50  -7.539  -4.110  11.742
  387   3HD1  ILE  50          3H1       ILE  50  -6.631  -5.468  11.080
  388    H    GLU  51           H        GLU  51 -10.142  -2.829   6.224
  389    HA   GLU  51           HA       GLU  51  -9.923   0.153   6.509
  390   1HB   GLU  51          2HB       GLU  51 -10.942   0.259   4.256
  391   2HB   GLU  51          1HB       GLU  51  -9.443  -0.671   4.222
  392   1HG   GLU  51          2HG       GLU  51 -10.752  -2.767   4.393
  393   2HG   GLU  51          1HG       GLU  51 -12.244  -1.826   4.381
  394    H    ASP  52           H        ASP  52 -11.742   1.115   7.372
  395    HA   ASP  52           HA       ASP  52 -14.122  -0.632   7.861
  396   1HB   ASP  52          2HB       ASP  52 -12.531   1.006   9.485
  397   2HB   ASP  52          1HB       ASP  52 -14.016   1.931   9.252
  398    H    GLY  53           H        GLY  53 -13.467   0.958   5.340
  399   1HA   GLY  53          2HA       GLY  53 -14.959   1.930   3.762
  400   2HA   GLY  53          1HA       GLY  53 -16.124   2.181   5.060
  401    H    LYS  54           H        LYS  54 -16.357   4.215   5.751
  402    HA   LYS  54           HA       LYS  54 -15.544   6.560   4.772
  403   1HB   LYS  54          2HB       LYS  54 -15.499   7.416   7.154
  404   2HB   LYS  54          1HB       LYS  54 -16.877   6.374   6.793
  405   1HG   LYS  54          2HG       LYS  54 -16.044   4.603   8.038
  406   2HG   LYS  54          1HG       LYS  54 -14.368   5.116   7.840
  407   1HD   LYS  54          2HCD      LYS  54 -14.435   6.308   9.748
  408   2HD   LYS  54          1HCD      LYS  54 -15.902   7.142   9.238
  409   1HE   LYS  54          2HCE      LYS  54 -17.262   5.204   9.984
  410   2HE   LYS  54          1HCE      LYS  54 -15.781   4.394  10.534
  411   1HZ   LYS  54          1HZ       LYS  54 -16.501   7.138  11.387
  412   2HZ   LYS  54          3HZ       LYS  54 -16.993   5.769  12.257
  413   3HZ   LYS  54          2HZ       LYS  54 -15.338   6.101  12.065
  414    H    LYS  55           H        LYS  55 -13.342   4.204   5.897
  415    HA   LYS  55           HA       LYS  55 -11.069   6.063   5.422
  416   1HB   LYS  55          2HB       LYS  55 -11.994   4.950   7.985
  417   2HB   LYS  55          1HB       LYS  55 -10.280   4.672   7.675
  418   1HG   LYS  55          2HG       LYS  55 -10.905   7.351   6.896
  419   2HG   LYS  55          1HG       LYS  55 -11.535   7.087   8.522
  420   1HD   LYS  55          2HCD      LYS  55  -9.270   6.067   9.096
  421   2HD   LYS  55          1HCD      LYS  55  -8.696   6.705   7.554
  422   1HE   LYS  55          2HCE      LYS  55  -9.388   8.991   8.261
  423   2HE   LYS  55          1HCE      LYS  55  -9.870   8.331   9.837
  424   1HZ   LYS  55          1HZ       LYS  55  -7.359   7.301   9.234
  425   2HZ   LYS  55          3HZ       LYS  55  -7.276   8.967   8.928
  426   3HZ   LYS  55          2HZ       LYS  55  -7.755   8.409  10.459
  427    H    HIS  56           H        HIS  56  -9.089   4.919   4.930
  428    HA   HIS  56           HA       HIS  56  -9.341   1.957   4.573
  429   1HB   HIS  56          2HB       HIS  56  -8.558   4.086   2.563
  430   2HB   HIS  56          1HB       HIS  56  -8.215   2.374   2.317
  431    HD1  HIS  56           HN1      HIS  56 -10.543   0.821   2.760
  432    HD2  HIS  56           H2       HIS  56 -10.999   4.764   1.487
  433    HE1  HIS  56           HC1      HIS  56 -12.876   0.994   1.787
  434    H    ILE  57           H        ILE  57  -7.602   1.033   5.600
  435    HA   ILE  57           HA       ILE  57  -5.010   2.547   5.618
  436    HB   ILE  57           HB       ILE  57  -6.352   0.935   7.814
  437   1HG1  ILE  57          2HG1      ILE  57  -5.560   3.826   7.995
  438   2HG1  ILE  57          1HG1      ILE  57  -7.049   3.398   7.152
  439   1HG2  ILE  57          1HG2      ILE  57  -3.617   1.320   7.372
  440   2HG2  ILE  57          3HG2      ILE  57  -4.044   2.550   8.560
  441   3HG2  ILE  57          2HG2      ILE  57  -4.372   0.850   8.896
  442   1HD1  ILE  57          3H1       ILE  57  -6.568   2.142   9.816
  443   2HD1  ILE  57          2H1       ILE  57  -7.012   3.849   9.789
  444   3HD1  ILE  57          1H1       ILE  57  -8.085   2.647   9.071
  445    H    LEU  58           H        LEU  58  -3.278   1.338   4.934
  446    HA   LEU  58           HA       LEU  58  -3.699  -1.604   4.546
  447   1HB   LEU  58          2HB       LEU  58  -3.336  -0.219   2.529
  448   2HB   LEU  58          1HB       LEU  58  -1.829   0.387   3.214
  449    HG   LEU  58           HG       LEU  58  -1.262  -2.192   3.420
  450   1HD1  LEU  58          3H1       LEU  58  -3.742  -2.432   2.321
  451   2HD1  LEU  58          2H1       LEU  58  -2.745  -2.430   0.866
  452   3HD1  LEU  58          1H1       LEU  58  -2.468  -3.636   2.123
  453   1HD2  LEU  58          2H2       LEU  58  -1.115  -0.365   1.035
  454   2HD2  LEU  58          1H2       LEU  58   0.181  -0.899   2.104
  455   3HD2  LEU  58          3H2       LEU  58  -0.492  -2.010   0.912
  456    H    ILE  59           H        ILE  59  -1.924  -3.016   5.132
  457    HA   ILE  59           HA       ILE  59   0.315  -1.811   6.680
  458    HB   ILE  59           HB       ILE  59  -1.782  -3.745   7.705
  459   1HG1  ILE  59          2HG1      ILE  59  -0.798  -1.101   8.817
  460   2HG1  ILE  59          1HG1      ILE  59  -2.218  -1.256   7.781
  461   1HG2  ILE  59          3HG2      ILE  59   1.021  -3.237   8.569
  462   2HG2  ILE  59          2HG2      ILE  59  -0.195  -3.341   9.842
  463   3HG2  ILE  59          1HG2      ILE  59   0.040  -4.693   8.735
  464   1HD1  ILE  59          2H1       ILE  59  -2.094  -3.085  10.119
  465   2HD1  ILE  59          1H1       ILE  59  -2.355  -1.378  10.477
  466   3HD1  ILE  59          3H1       ILE  59  -3.477  -2.239   9.423
  467    H    LEU  60           H        LEU  60   1.584  -2.681   4.865
  468    HA   LEU  60           HA       LEU  60   1.562  -5.587   4.389
  469   1HB   LEU  60          2HB       LEU  60   2.742  -3.116   3.250
  470   2HB   LEU  60          1HB       LEU  60   3.707  -4.578   3.045
  471    HG   LEU  60           HG       LEU  60   0.768  -4.681   2.453
  472   1HD1  LEU  60          2H1       LEU  60   1.985  -2.667   1.300
  473   2HD1  LEU  60          1H1       LEU  60   2.747  -3.919   0.318
  474   3HD1  LEU  60          3H1       LEU  60   0.992  -3.744   0.318
  475   1HD2  LEU  60          1H2       LEU  60   2.582  -6.611   2.467
  476   2HD2  LEU  60          3H2       LEU  60   1.351  -6.557   1.204
  477   3HD2  LEU  60          2H2       LEU  60   2.978  -5.960   0.877
  478    H    HIS  61           H        HIS  61   3.003  -7.026   5.297
  479    HA   HIS  61           HA       HIS  61   4.926  -5.963   7.304
  480   1HB   HIS  61          2HB       HIS  61   3.622  -8.622   6.706
  481   2HB   HIS  61          1HB       HIS  61   4.954  -8.493   7.854
  482    HD1  HIS  61           HN1      HIS  61   4.489  -7.359  10.109
  483    HD2  HIS  61           H2       HIS  61   1.207  -7.271   7.537
  484    HE1  HIS  61           HC1      HIS  61   2.517  -6.567  11.488
  485    H    ASN  62           H        ASN  62   6.774  -8.020   7.362
  486    HA   ASN  62           HA       ASN  62   8.944  -7.609   5.994
  487   1HB   ASN  62          2HB       ASN  62   9.231  -9.745   6.670
  488   2HB   ASN  62          1HB       ASN  62   7.491 -10.028   6.635
  489   1HD2  ASN  62          2H2       ASN  62   8.299 -12.338   4.039
  490   2HD2  ASN  62          1H2       ASN  62   7.884 -12.190   5.679
  491    H    CYS  63           H        CYS  63   8.205  -6.125   4.219
  492    HA   CYS  63           HA       CYS  63   6.942  -7.231   1.835
  493   1HB   CYS  63          2HB       CYS  63   8.576  -4.701   2.080
  494   2HB   CYS  63          1HB       CYS  63   7.203  -5.005   1.017
  495    HG   CYS  63           HG       CYS  63   6.837  -4.850   4.122
  496    H    GLN  64           H        GLN  64   7.972  -8.157   0.090
  497    HA   GLN  64           HA       GLN  64  10.772  -8.853   0.258
  498   1HB   GLN  64          2HB       GLN  64   8.450  -9.776  -0.946
  499   2HB   GLN  64          1HB       GLN  64   9.411  -9.199  -2.311
  500   1HG   GLN  64          2HG       GLN  64  10.716 -11.018  -2.155
  501   2HG   GLN  64          1HG       GLN  64  11.161 -10.520  -0.523
  502   1HE2  GLN  64          2HE2      GLN  64   9.406 -13.163   0.953
  503   2HE2  GLN  64          1HE2      GLN  64  10.656 -12.018   1.054
  504    H    LEU  65           H        LEU  65  11.866  -8.630  -2.142
  505    HA   LEU  65           HA       LEU  65  12.517  -5.805  -2.404
  506   1HB   LEU  65          2HB       LEU  65  13.750  -8.208  -2.823
  507   2HB   LEU  65          1HB       LEU  65  13.337  -7.755  -4.477
  508    HG   LEU  65           HG       LEU  65  14.339  -5.446  -3.896
  509   1HD1  LEU  65          3H1       LEU  65  14.397  -5.843  -1.445
  510   2HD1  LEU  65          2H1       LEU  65  15.573  -7.132  -1.697
  511   3HD1  LEU  65          1H1       LEU  65  15.996  -5.465  -2.086
  512   1HD2  LEU  65          2H2       LEU  65  15.969  -7.985  -4.127
  513   2HD2  LEU  65          1H2       LEU  65  15.508  -6.876  -5.417
  514   3HD2  LEU  65          3H2       LEU  65  16.700  -6.383  -4.215
  515    H    GLY  66           H        GLY  66  10.573  -8.156  -4.211
  516   1HA   GLY  66          2HA       GLY  66  10.202  -6.773  -6.634
  517   2HA   GLY  66          1HA       GLY  66   8.979  -7.815  -5.904
  518    H    MET  67           H        MET  67   8.230  -6.521  -3.656
  519    HA   MET  67           HA       MET  67   6.316  -4.690  -4.262
  520   1HB   MET  67          2HB       MET  67   8.242  -4.897  -1.950
  521   2HB   MET  67          1HB       MET  67   6.951  -3.691  -1.944
  522   1HG   MET  67          2HG       MET  67   5.463  -5.773  -2.636
  523   2HG   MET  67          1HG       MET  67   6.758  -6.675  -1.860
  524   1HE   MET  67          2HCE      MET  67   4.648  -7.436  -0.892
  525   2HE   MET  67          1HCE      MET  67   4.361  -7.064   0.807
  526   3HE   MET  67          3HCE      MET  67   3.390  -6.284  -0.449
  527    H    THR  68           H        THR  68   9.489  -4.245  -5.149
  528    HA   THR  68           HA       THR  68   9.949  -1.453  -4.659
  529    HB   THR  68           HB       THR  68  10.957  -2.784  -7.133
  530    HG1  THR  68           HG1      THR  68  10.958  -4.529  -5.807
  531   1HG2  THR  68          2HG2      THR  68  11.683  -0.596  -5.635
  532   2HG2  THR  68          1HG2      THR  68  12.800  -1.829  -5.049
  533   3HG2  THR  68          3HG2      THR  68  12.742  -1.435  -6.767
  534    H    GLY  69           H        GLY  69   7.719  -0.618  -5.186
  535   1HA   GLY  69          2HA       GLY  69   7.648   0.381  -7.929
  536   2HA   GLY  69          1HA       GLY  69   6.341  -0.747  -7.567
  537    H    GLU  70           H        GLU  70   4.605   0.663  -7.493
  538    HA   GLU  70           HA       GLU  70   4.724   2.793  -5.383
  539   1HB   GLU  70          2HB       GLU  70   2.910   3.700  -7.238
  540   2HB   GLU  70          1HB       GLU  70   4.611   4.165  -7.204
  541   1HG   GLU  70          2HG       GLU  70   5.094   2.163  -8.672
  542   2HG   GLU  70          1HG       GLU  70   3.352   1.952  -8.843
  543    H    VAL  71           H        VAL  71   2.823   2.995  -4.138
  544    HA   VAL  71           HA       VAL  71   0.966   0.694  -4.266
  545    HB   VAL  71           HB       VAL  71   1.690   2.886  -2.341
  546   1HG1  VAL  71          1HG1      VAL  71  -0.960   1.791  -2.696
  547   2HG1  VAL  71          3HG1      VAL  71  -0.307   1.293  -1.135
  548   3HG1  VAL  71          2HG1      VAL  71  -0.411   3.005  -1.541
  549   1HG2  VAL  71          1HG2      VAL  71   1.499  -0.139  -2.208
  550   2HG2  VAL  71          3HG2      VAL  71   2.975   0.824  -2.256
  551   3HG2  VAL  71          2HG2      VAL  71   1.928   0.886  -0.838
  552    H    SER  72           H        SER  72  -0.372   1.210  -6.082
  553    HA   SER  72           HA       SER  72  -1.784   3.827  -6.077
  554   1HB   SER  72          2HB       SER  72  -2.456   3.094  -8.330
  555   2HB   SER  72          1HB       SER  72  -0.717   2.908  -8.125
  556    HG   SER  72           HG       SER  72  -1.618   1.034  -9.022
  557    H    PHE  73           H1       PHE  73  -3.573   3.821  -4.750
  558    HA   PHE  73           H2       PHE  73  -5.117   1.355  -4.285
  559   1HB   PHE  73           H4       PHE  73  -4.601   2.983  -2.497
  560   2HB   PHE  73           H3       PHE  73  -5.470   4.235  -3.386
  561    HD1  PHE  73           H5       PHE  73  -6.145   0.643  -2.511
  562    HD2  PHE  73           H6       PHE  73  -7.556   4.701  -2.469
  563    HE1  PHE  73           H7       PHE  73  -8.276  -0.108  -1.489
  564    HE2  PHE  73           H8       PHE  73  -9.686   3.950  -1.447
  565    HZ   PHE  73           H9       PHE  73 -10.047   1.545  -0.958
  566    H    GLN  74           H        GLN  74  -7.354   1.129  -4.887
  567    HA   GLN  74           HA       GLN  74  -8.343   3.088  -6.931
  568   1HB   GLN  74          2HB       GLN  74  -7.448   0.406  -7.272
  569   2HB   GLN  74          1HB       GLN  74  -9.199   0.402  -7.492
  570   1HG   GLN  74          2HG       GLN  74  -8.691   2.567  -8.937
  571   2HG   GLN  74          1HG       GLN  74  -7.095   1.831  -9.073
  572   1HE2  GLN  74          1HE2      GLN  74  -8.824   2.071 -11.352
  573   2HE2  GLN  74          2HE2      GLN  74  -9.294   0.511 -11.829
  574    H    ALA  75           H        ALA  75 -10.439   3.716  -6.536
  575    HA   ALA  75           HA       ALA  75 -12.353   1.913  -5.222
  576   1HB   ALA  75          2HB       ALA  75 -10.785   3.037  -3.483
  577   2HB   ALA  75          1HB       ALA  75 -11.672   4.515  -3.853
  578   3HB   ALA  75          3HB       ALA  75 -12.521   3.120  -3.191
  579    H    ALA  76           H        ALA  76 -14.368   2.413  -6.007
  580    HA   ALA  76           HA       ALA  76 -15.939   3.544  -7.394
  581   1HB   ALA  76          3HB       ALA  76 -15.940   4.468  -4.979
  582   2HB   ALA  76          2HB       ALA  76 -15.107   5.869  -5.653
  583   3HB   ALA  76          1HB       ALA  76 -16.726   5.451  -6.214
  584    H    ASN  77           H        ASN  77 -14.511   6.634  -6.874
  585    HA   ASN  77           HA       ASN  77 -13.432   6.618  -9.677
  586   1HB   ASN  77          2HB       ASN  77 -15.261   7.992  -9.893
  587   2HB   ASN  77          1HB       ASN  77 -15.295   8.380  -8.172
  588   1HD2  ASN  77          2H2       ASN  77 -13.902  11.524  -8.904
  589   2HD2  ASN  77          1H2       ASN  77 -15.124  10.642  -8.126
  590    H    ALA  78           H        ALA  78 -12.509   6.767  -6.505
  591    HA   ALA  78           HA       ALA  78 -10.585   8.987  -6.703
  592   1HB   ALA  78          2HB       ALA  78 -11.071   6.807  -4.647
  593   2HB   ALA  78          1HB       ALA  78 -10.014   8.199  -4.410
  594   3HB   ALA  78          3HB       ALA  78 -11.751   8.434  -4.610
  595    H    LYS  79           H        LYS  79  -8.243   8.616  -6.522
  596    HA   LYS  79           HA       LYS  79  -7.197   5.902  -6.971
  597   1HB   LYS  79          2HB       LYS  79  -8.070   7.412  -9.135
  598   2HB   LYS  79          1HB       LYS  79  -6.332   7.712  -9.108
  599   1HG   LYS  79          2HG       LYS  79  -6.204   5.094  -8.755
  600   2HG   LYS  79          1HG       LYS  79  -7.802   5.130  -9.504
  601   1HD   LYS  79          2HCD      LYS  79  -5.535   6.650 -10.764
  602   2HD   LYS  79          1HCD      LYS  79  -5.676   4.912 -11.028
  603   1HE   LYS  79          2HCE      LYS  79  -8.164   5.431 -11.629
  604   2HE   LYS  79          1HCE      LYS  79  -7.589   7.096 -11.841
  605   1HZ   LYS  79          1HZ       LYS  79  -6.177   4.777 -13.023
  606   2HZ   LYS  79          3HZ       LYS  79  -7.413   5.587 -13.854
  607   3HZ   LYS  79          2HZ       LYS  79  -6.002   6.422 -13.410
  608    H    SER  80           H        SER  80  -5.514   5.999  -5.522
  609    HA   SER  80           HA       SER  80  -3.887   8.509  -5.392
  610   1HB   SER  80          2HB       SER  80  -3.238   7.592  -3.171
  611   2HB   SER  80          1HB       SER  80  -4.987   7.735  -3.329
  612    HG   SER  80           HG       SER  80  -3.794   5.629  -2.608
  613    H    ALA  81           H        ALA  81  -1.480   7.971  -4.825
  614    HA   ALA  81           HA       ALA  81  -0.420   5.439  -5.839
  615   1HB   ALA  81          2HB       ALA  81  -1.036   7.583  -7.619
  616   2HB   ALA  81          1HB       ALA  81   0.721   7.464  -7.522
  617   3HB   ALA  81          3HB       ALA  81  -0.233   6.060  -8.002
  618    H    ALA  82           H        ALA  82   0.902   5.350  -3.985
  619    HA   ALA  82           HA       ALA  82   2.671   7.678  -3.397
  620   1HB   ALA  82          2HB       ALA  82   1.331   5.550  -1.938
  621   2HB   ALA  82          1HB       ALA  82   3.047   5.603  -1.536
  622   3HB   ALA  82          3HB       ALA  82   2.045   7.038  -1.319
  623    H    ASN  83           H        ASN  83   4.899   6.632  -2.398
  624    HA   ASN  83           HA       ASN  83   6.003   4.893  -4.579
  625   1HB   ASN  83          2HB       ASN  83   6.822   7.402  -3.277
  626   2HB   ASN  83          1HB       ASN  83   8.121   6.218  -3.415
  627   1HD2  ASN  83          2H2       ASN  83   8.181   8.067  -6.610
  628   2HD2  ASN  83          1H2       ASN  83   8.556   8.374  -4.984
  629    H    LEU  84           H        LEU  84   6.926   2.976  -3.912
  630    HA   LEU  84           HA       LEU  84   7.696   2.693  -1.036
  631   1HB   LEU  84          2HB       LEU  84   5.439   1.830  -1.277
  632   2HB   LEU  84          1HB       LEU  84   5.903   0.902  -2.703
  633    HG   LEU  84           HG       LEU  84   7.545  -0.353  -1.262
  634   1HD1  LEU  84          2H1       LEU  84   6.366   1.516   0.740
  635   2HD1  LEU  84          1H1       LEU  84   6.685  -0.134   1.275
  636   3HD1  LEU  84          3H1       LEU  84   7.999   0.857   0.642
  637   1HD2  LEU  84          1H2       LEU  84   4.658  -0.526  -1.320
  638   2HD2  LEU  84          3H2       LEU  84   5.842  -1.832  -1.273
  639   3HD2  LEU  84          2H2       LEU  84   5.266  -1.112   0.229
  640    H    LYS  85           H        LYS  85   9.670   1.702  -0.842
  641    HA   LYS  85           HA       LYS  85  10.650   0.035  -3.134
  642   1HB   LYS  85          2HB       LYS  85  12.317   1.947  -1.480
  643   2HB   LYS  85          1HB       LYS  85  12.761   1.171  -3.000
  644   1HG   LYS  85          2HG       LYS  85  10.845   2.411  -4.088
  645   2HG   LYS  85          1HG       LYS  85  10.663   3.314  -2.584
  646   1HD   LYS  85          2HCD      LYS  85  12.879   4.230  -2.768
  647   2HD   LYS  85          1HCD      LYS  85  13.273   3.155  -4.110
  648   1HE   LYS  85          2HCE      LYS  85  11.450   4.261  -5.454
  649   2HE   LYS  85          1HCE      LYS  85  11.262   5.432  -4.133
  650   1HZ   LYS  85          3HZ       LYS  85  13.721   5.783  -4.288
  651   2HZ   LYS  85          2HZ       LYS  85  13.701   4.889  -5.733
  652   3HZ   LYS  85          1HZ       LYS  85  12.842   6.350  -5.622
  653    H    VAL  86           H        VAL  86  11.395  -1.938  -2.454
  654    HA   VAL  86           HA       VAL  86  11.621  -2.439   0.468
  655    HB   VAL  86           HB       VAL  86  11.293  -4.057  -2.049
  656   1HG1  VAL  86          1HG1      VAL  86  12.634  -4.883   0.447
  657   2HG1  VAL  86          3HG1      VAL  86  11.328  -5.950  -0.068
  658   3HG1  VAL  86          2HG1      VAL  86  12.681  -5.623  -1.154
  659   1HG2  VAL  86          1HG2      VAL  86   9.329  -3.126  -0.806
  660   2HG2  VAL  86          3HG2      VAL  86   9.328  -4.889  -0.863
  661   3HG2  VAL  86          2HG2      VAL  86   9.827  -4.054   0.609
  662    H    LYS  87           H        LYS  87  13.662  -2.073   1.270
  663    HA   LYS  87           HA       LYS  87  16.029  -2.571  -0.465
  664   1HB   LYS  87          2HB       LYS  87  15.434  -1.105   2.101
  665   2HB   LYS  87          1HB       LYS  87  17.102  -1.468   1.653
  666   1HG   LYS  87          2HG       LYS  87  16.764  -0.330  -0.516
  667   2HG   LYS  87          1HG       LYS  87  15.104   0.050  -0.053
  668   1HD   LYS  87          2HCD      LYS  87  15.811   1.873   1.056
  669   2HD   LYS  87          1HCD      LYS  87  16.854   0.870   2.065
  670   1HE   LYS  87          2HCE      LYS  87  18.686   1.061   0.523
  671   2HE   LYS  87          1HCE      LYS  87  17.643   1.779  -0.722
  672   1HZ   LYS  87          2HZ       LYS  87  17.195   3.302   1.495
  673   2HZ   LYS  87          1HZ       LYS  87  18.870   3.027   1.546
  674   3HZ   LYS  87          3HZ       LYS  87  18.171   3.737   0.174
  675    H    GLU  88           H        GLU  88  17.605  -4.116   0.092
  676    HA   GLU  88           HA       GLU  88  16.731  -6.312   1.829
  677   1HB   GLU  88          2HB       GLU  88  19.131  -5.707   0.089
  678   2HB   GLU  88          1HB       GLU  88  19.016  -7.190   1.036
  679   1HG   GLU  88          2HG       GLU  88  16.810  -7.653  -0.078
  680   2HG   GLU  88          1HG       GLU  88  17.102  -6.260  -1.121
  681    H    LEU  89           HN       LEU  89  18.669  -7.240   3.270
  682    HA   LEU  89           HA       LEU  89  19.256  -5.167   5.275
  683   1HB   LEU  89          2HB       LEU  89  18.526  -7.704   5.480
  684   2HB   LEU  89          1HB       LEU  89  20.261  -7.995   5.355
  685    HG   LEU  89           HG       LEU  89  20.228  -5.965   7.170
  686   1HD1  LEU  89          1H1       LEU  89  17.709  -6.047   7.156
  687   2HD1  LEU  89          3H1       LEU  89  17.813  -7.682   7.807
  688   3HD1  LEU  89          2H1       LEU  89  18.425  -6.320   8.745
  689   1HD2  LEU  89          1H2       LEU  89  20.106  -8.964   7.481
  690   2HD2  LEU  89          3H2       LEU  89  21.505  -7.899   7.619
  691   3HD2  LEU  89          2H2       LEU  89  20.282  -7.917   8.889
   
  No H/Q in entry =         691