*HEADER   BLOOD COAGULATION                       09-SEP-95   1ZAQ    
*TITLE    FOURTH EGF-LIKE DOMAIN OF THROMBOMODULIN, NMR, 12 STRUCTURES
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: THROMBOMODULIN;                                  
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 DOMAIN: FOURTH EGF-LIKE DOMAIN (RESIDUES 346 - 389 OF THE  
*COMPND  5 HUMAN SEQUENCE);                                           
*COMPND  6 SYNONYM: TM4;                                              
*COMPND  7 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES;                                            
*SOURCE  3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                         
*SOURCE  4 ORGANISM_COMMON: HUMAN;                                    
*SOURCE  5 ORGAN: PRIMARILY LUNG;                                     
*SOURCE  6 TISSUE: BLOOD VESSEL;                                      
*SOURCE  7 CELL: ENDOTHELIAL;                                         
*SOURCE  8 CELLULAR_LOCATION: CELL SURFACE                            
*KEYWDS   ANTICOAGULANT, FIBRINOGEN, NMR, PEPTIDE SYNTHESIS,          
*KEYWDS  2 PROTEIN C, THROMBIN                                        
*EXPDTA   NMR, 12 STRUCTURES                                          
*AUTHOR   D.P.MEININGER,E.A.KOMIVES                                   
*REVDAT  1   29-JAN-96 1ZAQ    0                                      

This file contains all the relevant X-PLOR format structure calculation files
used to calculate the structure of the molecule "Fourth EGF-like domain of 
thrombomodulin" deposited by the authors D.P.Meininger, and E.A.Komives.
These files are in order:
NMR restraints file :  tm4.tbl
topology file       :  topallhdg.pro
parameter file      :  parallhdg.pro
PSF file            :  tm4.psf


tm4.tbl

assign ( resid 13 and name HN ) ( resid 12 and name HN ) 3.0 1.2 0.0 
assign ( resid 16 and name HN ) ( resid 26 and name HN ) 4.0 2.2 0.0 
assign ( resid 42 and name HN ) ( resid 43 and name HN ) 4.0 2.2 0.0 
assign ( resid 16 and name HN ) ( resid 15 and name HN ) 5.0 3.2 0.0 
assign ( resid 24 and name HN ) ( resid 18 and name HN ) 3.0 1.2 0.0 
assign ( resid 19 and name HN ) ( resid 19 and name HD2* ) 6.0 4.2 0.0 
assign ( resid 31 and name HN ) ( resid 44 and name HD* ) 7.4 5.6 0.0 
assign ( resid 6 and name HN ) ( resid 7 and name HD* ) 7.0 5.2 0.0 
assign ( resid 24 and name HN ) ( resid 17 and name HA ) 5.0 3.2 0.0 
assign ( resid 36 and name HN ) ( resid 35 and name HA ) 4.0 2.2 0.0 
assign ( resid 39 and name HN ) ( resid 26 and name HA ) 5.0 3.2 0.0 
assign ( resid 36 and name HD2 ) ( resid 34 and name HG* ) 7.6 5.8 0.0 
assign ( resid 36 and name HN ) ( resid 35 and name HD* ) 5.0 3.2 0.0 
assign ( resid 19 and name HN ) ( resid 18 and name HG ) 5.0 3.2 0.0 
assign ( resid 19 and name HN ) ( resid 18 and name HD* ) 7.4 5.6 0.0 
assign ( resid 28 and name HN ) ( resid 31 and name HB* ) 6.0 4.2 0.0 
assign ( resid 32 and name HN ) ( resid 27 and name HB* ) 6.0 4.2 0.0 
assign ( resid 24 and name HB* ) ( resid 23 and name HA ) 6.0 4.2 0.0 
assign ( resid 31 and name HA ) ( resid 43 and name HB* ) 6.0 4.2 0.0 
assign ( resid 23 and name HA ) ( resid 9 and name HB* ) 6.0 4.2 0.0 
assign ( resid 15 and name HB* ) ( resid 6 and name HA ) 6.0 4.2 0.0 
assign ( resid 8 and name HG* ) ( resid 7 and name HD* ) 8.0 6.2 0.0 
assign ( resid 32 and name HB* ) ( resid 44 and name HD* ) 7.4 5.6 0.0 
assign ( resid 42 and name HN ) ( resid 32 and name HN ) 4.0 2.2 0.0 
assign ( resid 32 and name HN ) ( resid 31 and name HN ) 4.0 2.2 0.0 
assign ( resid 30 and name HN ) ( resid 31 and name HN ) 4.0 2.2 0.0 
assign ( resid 39 and name HN ) ( resid 40 and name HN ) 3.0 1.2 0.0 
assign ( resid 20 and name HN ) ( resid 21 and name HN ) 4.0 2.2 0.0 
assign ( resid 18 and name HN ) ( resid 19 and name HN ) 3.0 1.2 0.0 
assign ( resid 30 and name HN ) ( resid 29 and name HN ) 4.0 2.2 0.0 
assign ( resid 24 and name HN ) ( resid 23 and name HN ) 4.0 2.2 0.0 
assign ( resid 20 and name HN ) ( resid 22 and name HN ) 5.0 3.2 0.0 
assign ( resid 21 and name HN ) ( resid 22 and name HN ) 3.0 1.2 0.0 
assign ( resid 8 and name HN ) ( resid 7 and name HN ) 4.0 2.2 0.0 
assign ( resid 6 and name HN ) ( resid 7 and name HN ) 4.0 2.2 0.0 
assign ( resid 36 and name HN ) ( resid 37 and name HN ) 4.0 2.2 0.0 
assign ( resid 27 and name HN ) ( resid 28 and name HN ) 4.0 2.2 0.0 
assign ( resid 20 and name HN ) ( resid 19 and name HD2* ) 6.0 4.2 0.0 
assign ( resid 12 and name HN ) ( resid 11 and name HN ) 5.0 3.2 0.0 
assign ( resid 10 and name HN ) ( resid 11 and name HN ) 4.0 2.2 0.0 
assign ( resid 42 and name HN ) ( resid 34 and name HN ) 4.0 2.2 0.0 
assign ( resid 32 and name HN ) ( resid 44 and name HN ) 4.0 2.2 0.0 
assign ( resid 43 and name HN ) ( resid 44 and name HN ) 4.0 2.2 0.0 
assign ( resid 6 and name HN ) ( resid 11 and name HN ) 4.0 2.2 0.0 
assign ( resid 13 and name HN ) ( resid 14 and name HN ) 4.0 2.2 0.0 
assign ( resid 15 and name HN ) ( resid 14 and name HN ) 5.0 3.2 0.0 
assign ( resid 39 and name HE1 ) ( resid 40 and name HE ) 5.0 3.2 0.0 
assign ( resid 42 and name HN ) ( resid 31 and name HE* ) 7.0 5.2 0.0 
assign ( resid 30 and name HN ) ( resid 31 and name HE* ) 7.0 5.2 0.0 
assign ( resid 43 and name HN ) ( resid 31 and name HE* ) 7.0 5.2 0.0 
assign ( resid 32 and name HN ) ( resid 31 and name HE* ) 7.0 5.2 0.0 
assign ( resid 37 and name HN ) ( resid 36 and name HD2 ) 5.0 3.2 0.0 
assign ( resid 36 and name HE1 ) ( resid 36 and name HD2 ) 5.0 3.2 0.0 
assign ( resid 40 and name HN ) ( resid 39 and name HD2 ) 4.0 2.2 0.0 
assign ( resid 39 and name HN ) ( resid 39 and name HD2 ) 4.0 2.2 0.0 
assign ( resid 13 and name HN ) ( resid 13 and name HD* ) 6.0 4.2 0.0 
assign ( resid 27 and name HN ) ( resid 13 and name HD* ) 7.0 5.2 0.0 
assign ( resid 28 and name HN ) ( resid 13 and name HD* ) 7.0 5.2 0.0 
assign ( resid 14 and name HN ) ( resid 13 and name HD* ) 7.0 5.2 0.0 
assign ( resid 10 and name HN ) ( resid 9 and name HN ) 5.0 3.2 0.0 
assign ( resid 20 and name HN ) ( resid 19 and name HD2* ) 6.0 4.2 0.0 
assign ( resid 21 and name HN ) ( resid 19 and name HD2* ) 5.0 3.2 0.0 
assign ( resid 19 and name HN ) ( resid 19 and name HD2* ) 5.0 3.2 0.0 
assign ( resid 22 and name HN ) ( resid 19 and name HD2* ) 6.0 4.2 0.0 
assign ( resid 32 and name HN ) ( resid 31 and name HD* ) 6.0 4.2 0.0 
assign ( resid 30 and name HN ) ( resid 31 and name HD* ) 7.0 5.2 0.0 
assign ( resid 29 and name HN ) ( resid 31 and name HD* ) 7.0 5.2 0.0 
assign ( resid 10 and name HN ) ( resid 23 and name HD* ) 7.0 5.2 0.0 
assign ( resid 23 and name HN ) ( resid 23 and name HE* ) 6.0 4.2 0.0 
assign ( resid 29 and name HN ) ( resid 13 and name HE* ) 6.0 4.2 0.0 
assign ( resid 28 and name HN ) ( resid 13 and name HE* ) 6.0 4.2 0.0 
assign ( resid 13 and name HD* ) ( resid 13 and name HE* ) 5.0 3.2 0.0 
assign ( resid 16 and name HN ) ( resid 25 and name HA ) 4.0 2.2 0.0 
assign ( resid 25 and name HN ) ( resid 25 and name HA ) 4.0 2.2 0.0 
assign ( resid 26 and name HN ) ( resid 25 and name HA ) 3.0 1.2 0.0 
assign ( resid 42 and name HN ) ( resid 41 and name HA ) 3.0 1.2 0.0 
assign ( resid 32 and name HN ) ( resid 41 and name HA ) 5.0 3.2 0.0 
assign ( resid 41 and name HN ) ( resid 41 and name HA ) 4.0 2.2 0.0 
assign ( resid 34 and name HN ) ( resid 41 and name HA ) 4.0 2.2 0.0 
assign ( resid 24 and name HN ) ( resid 23 and name HA ) 3.0 1.2 0.0 
assign ( resid 18 and name HN ) ( resid 23 and name HA ) 3.0 1.2 0.0 
assign ( resid 19 and name HN ) ( resid 23 and name HA ) 4.0 2.2 0.0 
assign ( resid 23 and name HN ) ( resid 23 and name HA ) 4.0 2.2 0.0 
assign ( resid 16 and name HN ) ( resid 15 and name HA ) 3.0 1.2 0.0 
assign ( resid 25 and name HN ) ( resid 15 and name HA ) 5.0 3.2 0.0 
assign ( resid 26 and name HN ) ( resid 15 and name HA ) 4.0 2.2 0.0 
assign ( resid 15 and name HN ) ( resid 15 and name HA ) 3.0 1.2 0.0 
assign ( resid 42 and name HN ) ( resid 33 and name HA ) 4.0 2.2 0.0 
assign ( resid 34 and name HN ) ( resid 33 and name HA ) 3.0 1.2 0.0 
assign ( resid 16 and name HN ) ( resid 16 and name HA ) 5.0 3.2 0.0 
assign ( resid 32 and name HN ) ( resid 31 and name HA ) 3.0 1.2 0.0 
assign ( resid 31 and name HN ) ( resid 31 and name HA ) 4.0 2.2 0.0 
assign ( resid 44 and name HN ) ( resid 31 and name HA ) 4.0 2.2 0.0 
assign ( resid 31 and name HD* ) ( resid 31 and name HA ) 6.0 4.2 0.0 
assign ( resid 22 and name HN ) ( resid 22 and name HA ) 4.0 2.2 0.0 
assign ( resid 31 and name HE* ) ( resid 42 and name HA ) 8.0 6.2 0.0 
assign ( resid 42 and name HN ) ( resid 42 and name HA ) 4.0 2.2 0.0 
assign ( resid 43 and name HN ) ( resid 42 and name HA ) 3.0 1.2 0.0 
assign ( resid 23 and name HN ) ( resid 22 and name HA ) 3.0 1.2 0.0 
assign ( resid 4 and name HN ) ( resid 4 and name HA ) 4.0 2.2 0.0 
assign ( resid 7 and name HN ) ( resid 4 and name HA ) 5.0 3.2 0.0 
assign ( resid 32 and name HN ) ( resid 32 and name HA ) 4.0 2.2 0.0 
assign ( resid 13 and name HN ) ( resid 13 and name HA ) 4.0 2.2 0.0 
assign ( resid 27 and name HN ) ( resid 27 and name HA ) 4.0 2.2 0.0 
assign ( resid 12 and name HN ) ( resid 39 and name HA ) 5.0 3.2 0.0 
assign ( resid 39 and name HN ) ( resid 39 and name HA ) 5.0 3.2 0.0 
assign ( resid 40 and name HN ) ( resid 27 and name HA ) 5.0 3.2 0.0 
assign ( resid 37 and name HN ) ( resid 37 and name HA ) 3.0 1.2 0.0 
assign ( resid 14 and name HN ) ( resid 13 and name HA ) 5.0 3.2 0.0 
assign ( resid 12 and name HN ) ( resid 11 and name HA ) 3.0 1.2 0.0 
assign ( resid 11 and name HN ) ( resid 11 and name HA ) 4.0 2.2 0.0 
assign ( resid 24 and name HN ) ( resid 24 and name HA ) 4.0 2.2 0.0 
assign ( resid 25 and name HN ) ( resid 24 and name HA ) 3.0 1.2 0.0 
assign ( resid 27 and name HN ) ( resid 26 and name HA ) 4.0 2.2 0.0 
assign ( resid 26 and name HN ) ( resid 26 and name HA ) 5.0 3.2 0.0 
assign ( resid 21 and name HN ) ( resid 21 and name HA ) 4.0 2.2 0.0 
assign ( resid 22 and name HN ) ( resid 21 and name HA ) 4.0 2.2 0.0 
assign ( resid 37 and name HN ) ( resid 36 and name HA ) 4.0 2.2 0.0 
assign ( resid 36 and name HN ) ( resid 36 and name HA ) 4.0 2.2 0.0 
assign ( resid 36 and name HD2 ) ( resid 36 and name HA ) 4.0 2.2 0.0 
assign ( resid 10 and name HN ) ( resid 10 and name HA ) 3.0 1.2 0.0 
assign ( resid 11 and name HN ) ( resid 10 and name HA ) 3.0 1.2 0.0 
assign ( resid 10 and name HD2* ) ( resid 10 and name HA ) 6.0 4.2 0.0 
assign ( resid 24 and name HN ) ( resid 17 and name HA ) 4.0 2.2 0.0 
assign ( resid 18 and name HN ) ( resid 18 and name HA ) 3.0 1.2 0.0 
assign ( resid 23 and name HN ) ( resid 18 and name HA ) 5.0 3.2 0.0 
assign ( resid 39 and name HN ) ( resid 38 and name HA ) 4.0 2.2 0.0 
assign ( resid 40 and name HN ) ( resid 38 and name HA ) 4.0 2.2 0.0 
assign ( resid 37 and name HN ) ( resid 38 and name HA ) 5.0 3.2 0.0 
assign ( resid 19 and name HN ) ( resid 19 and name HA ) 3.0 1.2 0.0 
assign ( resid 20 and name HN ) ( resid 19 and name HA ) 3.0 1.2 0.0 
assign ( resid 19 and name HD2* ) ( resid 19 and name HA ) 6.0 4.2 0.0 
assign ( resid 19 and name HD2* ) ( resid 19 and name HA ) 6.0 4.2 0.0 
assign ( resid 3 and name HN ) ( resid 2 and name HA ) 3.0 1.2 0.0 
assign ( resid 22 and name HN ) ( resid 21 and name HB ) 5.0 3.2 0.0 
assign ( resid 13 and name HN ) ( resid 14 and name HA ) 5.0 3.2 0.0 
assign ( resid 15 and name HN ) ( resid 14 and name HA ) 3.0 1.2 0.0 
assign ( resid 7 and name HN ) ( resid 5 and name HA ) 5.0 3.2 0.0 
assign ( resid 14 and name HN ) ( resid 14 and name HA ) 4.0 2.2 0.0 
assign ( resid 13 and name HD* ) ( resid 14 and name HA ) 7.0 5.2 0.0 
assign ( resid 6 and name HN ) ( resid 5 and name HA ) 5.0 3.2 0.0 
assign ( resid 44 and name HN ) ( resid 44 and name HA ) 4.0 2.2 0.0 
assign ( resid 44 and name HD* ) ( resid 44 and name HA ) 6.4 4.6 0.0 
assign ( resid 6 and name HN ) ( resid 7 and name HA ) 5.0 3.2 0.0 
assign ( resid 7 and name HN ) ( resid 7 and name HA ) 4.0 2.2 0.0 
assign ( resid 9 and name HN ) ( resid 7 and name HA ) 5.0 3.2 0.0 
assign ( resid 20 and name HN ) ( resid 20 and name HA ) 4.0 2.2 0.0 
assign ( resid 21 and name HN ) ( resid 20 and name HA ) 4.0 2.2 0.0 
assign ( resid 22 and name HN ) ( resid 20 and name HA ) 5.0 3.2 0.0 
assign ( resid 31 and name HE* ) ( resid 30 and name HA* ) 7.0 5.2 0.0 
assign ( resid 30 and name HN ) ( resid 30 and name HA* ) 4.0 2.2 0.0 
assign ( resid 29 and name HN ) ( resid 30 and name HA* ) 5.0 3.2 0.0 
assign ( resid 31 and name HD* ) ( resid 30 and name HA* ) 8.0 6.2 0.0 
assign ( resid 42 and name HE2* ) ( resid 35 and name HD* ) 7.0 5.2 0.0 
assign ( resid 37 and name HN ) ( resid 35 and name HD* ) 5.0 3.2 0.0 
assign ( resid 42 and name HE2* ) ( resid 35 and name HD* ) 7.0 5.2 0.0 
assign ( resid 36 and name HD2 ) ( resid 35 and name HD* ) 6.0 4.2 0.0 
assign ( resid 6 and name HN ) ( resid 6 and name HA ) 4.0 2.2 0.0 
assign ( resid 7 and name HN ) ( resid 6 and name HA ) 4.0 2.2 0.0 
assign ( resid 34 and name HN ) ( resid 34 and name HA ) 4.0 2.2 0.0 
assign ( resid 42 and name HE2* ) ( resid 34 and name HA ) 6.0 4.2 0.0 
assign ( resid 42 and name HE2* ) ( resid 34 and name HA ) 6.0 4.2 0.0 
assign ( resid 3 and name HN ) ( resid 3 and name HA ) 4.0 2.2 0.0 
assign ( resid 9 and name HN ) ( resid 8 and name HA ) 4.0 2.2 0.0 
assign ( resid 8 and name HN ) ( resid 8 and name HA ) 4.0 2.2 0.0 
assign ( resid 13 and name HN ) ( resid 12 and name HA ) 4.0 2.2 0.0 
assign ( resid 12 and name HN ) ( resid 12 and name HA ) 4.0 2.2 0.0 
assign ( resid 16 and name HN ) ( resid 17 and name HD* ) 4.0 2.2 0.0 
assign ( resid 21 and name HN ) ( resid 22 and name HB* ) 6.0 4.2 0.0 
assign ( resid 23 and name HN ) ( resid 22 and name HB* ) 5.0 3.2 0.0 
assign ( resid 10 and name HN ) ( resid 9 and name HA ) 3.0 1.2 0.0 
assign ( resid 22 and name HN ) ( resid 22 and name HB* ) 5.0 3.2 0.0 
assign ( resid 19 and name HD2* ) ( resid 22 and name HB* ) 6.0 4.2 0.0 
assign ( resid 9 and name HN ) ( resid 9 and name HA ) 4.0 2.2 0.0 
assign ( resid 23 and name HD* ) ( resid 22 and name HB* ) 7.0 5.2 0.0 
assign ( resid 23 and name HE* ) ( resid 22 and name HB* ) 8.0 6.2 0.0 
assign ( resid 32 and name HN ) ( resid 43 and name HA ) 4.0 2.2 0.0 
assign ( resid 43 and name HN ) ( resid 43 and name HA ) 4.0 2.2 0.0 
assign ( resid 44 and name HN ) ( resid 43 and name HA ) 3.0 1.2 0.0 
assign ( resid 31 and name HE* ) ( resid 43 and name HA ) 6.0 4.2 0.0 
assign ( resid 31 and name HD* ) ( resid 43 and name HA ) 6.0 4.2 0.0 
assign ( resid 25 and name HN ) ( resid 25 and name HB* ) 5.0 3.2 0.0 
assign ( resid 26 and name HN ) ( resid 25 and name HB* ) 5.0 3.2 0.0 
assign ( resid 13 and name HN ) ( resid 13 and name HB* ) 5.0 3.2 0.0 
assign ( resid 28 and name HN ) ( resid 28 and name HA ) 3.0 1.2 0.0 
assign ( resid 13 and name HD* ) ( resid 13 and name HB* ) 6.0 4.2 0.0 
assign ( resid 29 and name HN ) ( resid 28 and name HA ) 3.0 1.2 0.0 
assign ( resid 23 and name HN ) ( resid 22 and name HB* ) 5.0 3.2 0.0 
assign ( resid 22 and name HN ) ( resid 22 and name HB* ) 5.0 3.2 0.0 
assign ( resid 19 and name HD2* ) ( resid 22 and name HB* ) 7.0 5.2 0.0 
assign ( resid 42 and name HE2* ) ( resid 35 and name HD* ) 7.0 5.2 0.0 
assign ( resid 13 and name HN ) ( resid 11 and name HB* ) 6.0 4.2 0.0 
assign ( resid 12 and name HN ) ( resid 11 and name HB* ) 5.0 3.2 0.0 
assign ( resid 11 and name HN ) ( resid 11 and name HB* ) 6.0 4.2 0.0 
assign ( resid 36 and name HD2 ) ( resid 36 and name HB* ) 5.0 3.2 0.0 
assign ( resid 36 and name HN ) ( resid 36 and name HB* ) 6.0 4.2 0.0 
assign ( resid 30 and name HN ) ( resid 30 and name HA* ) 4.0 2.2 0.0 
assign ( resid 37 and name HN ) ( resid 38 and name HD* ) 5.0 3.2 0.0 
assign ( resid 31 and name HN ) ( resid 30 and name HA* ) 5.0 3.2 0.0 
assign ( resid 31 and name HD* ) ( resid 30 and name HA* ) 8.0 6.2 0.0 
assign ( resid 12 and name HN ) ( resid 39 and name HB* ) 5.0 3.2 0.0 
assign ( resid 39 and name HN ) ( resid 39 and name HB* ) 5.0 3.2 0.0 
assign ( resid 39 and name HD2 ) ( resid 39 and name HB* ) 5.0 3.2 0.0 
assign ( resid 8 and name HN ) ( resid 7 and name HB* ) 5.0 3.2 0.0 
assign ( resid 20 and name HN ) ( resid 19 and name HB* ) 5.0 3.2 0.0 
assign ( resid 19 and name HN ) ( resid 19 and name HB* ) 5.0 3.2 0.0 
assign ( resid 7 and name HN ) ( resid 7 and name HB* ) 4.0 2.2 0.0 
assign ( resid 19 and name HD2* ) ( resid 19 and name HB* ) 6.0 4.2 0.0 
assign ( resid 19 and name HD2* ) ( resid 19 and name HB* ) 6.0 4.2 0.0 
assign ( resid 42 and name HN ) ( resid 31 and name HB* ) 6.0 4.2 0.0 
assign ( resid 32 and name HN ) ( resid 31 and name HB* ) 5.0 3.2 0.0 
assign ( resid 31 and name HN ) ( resid 31 and name HB* ) 5.0 3.2 0.0 
assign ( resid 31 and name HD* ) ( resid 31 and name HB* ) 7.0 5.2 0.0 
assign ( resid 20 and name HN ) ( resid 19 and name HB* ) 5.0 3.2 0.0 
assign ( resid 21 and name HN ) ( resid 19 and name HB* ) 6.0 4.2 0.0 
assign ( resid 19 and name HN ) ( resid 19 and name HB* ) 6.0 4.2 0.0 
assign ( resid 19 and name HD2* ) ( resid 19 and name HB* ) 6.0 4.2 0.0 
assign ( resid 19 and name HD2* ) ( resid 19 and name HB* ) 6.0 4.2 0.0 
assign ( resid 40 and name HE ) ( resid 40 and name HD* ) 6.0 4.2 0.0 
assign ( resid 6 and name HN ) ( resid 6 and name HB* ) 5.0 3.2 0.0 
assign ( resid 7 and name HN ) ( resid 6 and name HB* ) 6.0 4.2 0.0 
assign ( resid 28 and name HN ) ( resid 27 and name HB* ) 5.0 3.2 0.0 
assign ( resid 24 and name HN ) ( resid 23 and name HB* ) 5.0 3.2 0.0 
assign ( resid 27 and name HN ) ( resid 27 and name HB* ) 5.0 3.2 0.0 
assign ( resid 18 and name HN ) ( resid 23 and name HB* ) 6.0 4.2 0.0 
assign ( resid 7 and name HN ) ( resid 7 and name HB* ) 4.0 2.2 0.0 
assign ( resid 23 and name HD* ) ( resid 23 and name HB* ) 7.0 5.2 0.0 
assign ( resid 4 and name HN ) ( resid 7 and name HB* ) 6.0 4.2 0.0 
assign ( resid 7 and name HD* ) ( resid 7 and name HB* ) 4.0 2.2 0.0 
assign ( resid 13 and name HN ) ( resid 13 and name HB* ) 5.0 3.2 0.0 
assign ( resid 14 and name HN ) ( resid 13 and name HB* ) 5.0 3.2 0.0 
assign ( resid 13 and name HD* ) ( resid 13 and name HB* ) 6.0 4.2 0.0 
assign ( resid 13 and name HE* ) ( resid 13 and name HB* ) 7.0 5.2 0.0 
assign ( resid 41 and name HN ) ( resid 41 and name HB* ) 4.0 2.2 0.0 
assign ( resid 7 and name HN ) ( resid 6 and name HB* ) 6.0 4.2 0.0 
assign ( resid 42 and name HN ) ( resid 41 and name HB* ) 6.0 4.2 0.0 
assign ( resid 32 and name HN ) ( resid 44 and name HB* ) 6.0 4.2 0.0 
assign ( resid 44 and name HN ) ( resid 44 and name HB* ) 5.0 3.2 0.0 
assign ( resid 44 and name HD* ) ( resid 44 and name HB* ) 7.4 5.6 0.0 
assign ( resid 31 and name HD* ) ( resid 41 and name HB* ) 7.0 5.2 0.0 
assign ( resid 16 and name HN ) ( resid 15 and name HB* ) 5.0 3.2 0.0 
assign ( resid 25 and name HN ) ( resid 25 and name HB* ) 6.0 4.2 0.0 
assign ( resid 26 and name HN ) ( resid 25 and name HB* ) 6.0 4.2 0.0 
assign ( resid 15 and name HN ) ( resid 15 and name HB* ) 5.0 3.2 0.0 
assign ( resid 42 and name HN ) ( resid 41 and name HB* ) 5.0 3.2 0.0 
assign ( resid 32 and name HN ) ( resid 41 and name HB* ) 6.0 4.2 0.0 
assign ( resid 41 and name HN ) ( resid 41 and name HB* ) 5.0 3.2 0.0 
assign ( resid 28 and name HN ) ( resid 41 and name HB* ) 6.0 4.2 0.0 
assign ( resid 31 and name HD* ) ( resid 41 and name HB* ) 7.0 5.2 0.0 
assign ( resid 10 and name HN ) ( resid 10 and name HB* ) 5.0 3.2 0.0 
assign ( resid 10 and name HD2* ) ( resid 10 and name HB* ) 7.0 5.2 0.0 
assign ( resid 10 and name HD2* ) ( resid 10 and name HB* ) 6.0 4.2 0.0 
assign ( resid 3 and name HN ) ( resid 4 and name HB* ) 6.0 4.2 0.0 
assign ( resid 4 and name HN ) ( resid 4 and name HB* ) 5.0 3.2 0.0 
assign ( resid 7 and name HN ) ( resid 4 and name HB* ) 6.0 4.2 0.0 
assign ( resid 39 and name HD2 ) ( resid 10 and name HB* ) 6.0 4.2 0.0 
assign ( resid 10 and name HN ) ( resid 10 and name HB* ) 6.0 4.2 0.0 
assign ( resid 10 and name HD2* ) ( resid 10 and name HB* ) 7.0 5.2 0.0 
assign ( resid 4 and name HN ) ( resid 4 and name HB* ) 5.0 3.2 0.0 
assign ( resid 20 and name HN ) ( resid 20 and name HG* ) 5.0 3.2 0.0 
assign ( resid 42 and name HN ) ( resid 31 and name HB* ) 5.0 3.2 0.0 
assign ( resid 32 and name HN ) ( resid 31 and name HB* ) 5.0 3.2 0.0 
assign ( resid 31 and name HN ) ( resid 31 and name HB* ) 5.0 3.2 0.0 
assign ( resid 31 and name HE* ) ( resid 31 and name HB* ) 7.0 5.2 0.0 
assign ( resid 31 and name HD* ) ( resid 31 and name HB* ) 7.0 5.2 0.0 
assign ( resid 27 and name HN ) ( resid 27 and name HB* ) 5.0 3.2 0.0 
assign ( resid 28 and name HN ) ( resid 27 and name HB* ) 5.0 3.2 0.0 
assign ( resid 24 and name HN ) ( resid 23 and name HB* ) 5.0 3.2 0.0 
assign ( resid 18 and name HN ) ( resid 23 and name HB* ) 6.0 4.2 0.0 
assign ( resid 23 and name HN ) ( resid 23 and name HB* ) 6.0 4.2 0.0 
assign ( resid 13 and name HN ) ( resid 12 and name HB* ) 5.0 3.2 0.0 
assign ( resid 12 and name HN ) ( resid 12 and name HB* ) 4.0 2.2 0.0 
assign ( resid 39 and name HD2 ) ( resid 12 and name HB* ) 6.0 4.2 0.0 
assign ( resid 41 and name HN ) ( resid 12 and name HB* ) 5.0 3.2 0.0 
assign ( resid 30 and name HN ) ( resid 29 and name HG* ) 5.0 3.2 0.0 
assign ( resid 29 and name HN ) ( resid 29 and name HG* ) 5.0 3.2 0.0 
assign ( resid 16 and name HN ) ( resid 16 and name HG* ) 5.0 3.2 0.0 
assign ( resid 42 and name HN ) ( resid 42 and name HG* ) 5.0 3.2 0.0 
assign ( resid 39 and name HN ) ( resid 38 and name HB* ) 5.0 3.2 0.0 
assign ( resid 20 and name HN ) ( resid 20 and name HB* ) 4.0 2.2 0.0 
assign ( resid 21 and name HN ) ( resid 20 and name HB* ) 4.0 2.2 0.0 
assign ( resid 22 and name HN ) ( resid 20 and name HB* ) 5.0 3.2 0.0 
assign ( resid 13 and name HN ) ( resid 11 and name HB* ) 6.0 4.2 0.0 
assign ( resid 12 and name HN ) ( resid 11 and name HB* ) 5.0 3.2 0.0 
assign ( resid 11 and name HN ) ( resid 11 and name HB* ) 5.0 3.2 0.0 
assign ( resid 16 and name HN ) ( resid 16 and name HB* ) 5.0 3.2 0.0 
assign ( resid 27 and name HN ) ( resid 26 and name HB ) 3.0 1.2 0.0 
assign ( resid 26 and name HN ) ( resid 26 and name HB ) 5.0 3.2 0.0 
assign ( resid 13 and name HD* ) ( resid 12 and name HG* ) 8.0 6.2 0.0 
assign ( resid 37 and name HN ) ( resid 37 and name HG* ) 6.0 4.2 0.0 
assign ( resid 42 and name HN ) ( resid 42 and name HB* ) 5.0 3.2 0.0 
assign ( resid 43 and name HN ) ( resid 42 and name HB* ) 5.0 3.2 0.0 
assign ( resid 29 and name HN ) ( resid 29 and name HB* ) 4.0 2.2 0.0 
assign ( resid 30 and name HN ) ( resid 29 and name HB* ) 5.0 3.2 0.0 
assign ( resid 3 and name HN ) ( resid 3 and name HB ) 4.0 2.2 0.0 
assign ( resid 31 and name HE* ) ( resid 29 and name HB* ) 8.0 6.2 0.0 
assign ( resid 44 and name HN ) ( resid 43 and name HG* ) 5.0 3.2 0.0 
assign ( resid 16 and name HN ) ( resid 16 and name HB* ) 5.0 3.2 0.0 
assign ( resid 42 and name HN ) ( resid 42 and name HB* ) 5.0 3.2 0.0 
assign ( resid 43 and name HN ) ( resid 43 and name HG* ) 5.0 3.2 0.0 
assign ( resid 41 and name HN ) ( resid 40 and name HB* ) 4.0 2.2 0.0 
assign ( resid 31 and name HE* ) ( resid 29 and name HB* ) 7.0 5.2 0.0 
assign ( resid 31 and name HD* ) ( resid 29 and name HB* ) 8.0 6.2 0.0 
assign ( resid 13 and name HN ) ( resid 12 and name HB* ) 5.0 3.2 0.0 
assign ( resid 12 and name HN ) ( resid 12 and name HB* ) 5.0 3.2 0.0 
assign ( resid 37 and name HN ) ( resid 37 and name HB* ) 6.0 4.2 0.0 
assign ( resid 34 and name HN ) ( resid 34 and name HB ) 4.0 2.2 0.0 
assign ( resid 13 and name HD* ) ( resid 14 and name HB* ) 8.0 6.2 0.0 
assign ( resid 13 and name HE* ) ( resid 14 and name HB* ) 8.0 6.2 0.0 
assign ( resid 39 and name HE1 ) ( resid 37 and name HB* ) 5.0 3.2 0.0 
assign ( resid 8 and name HN ) ( resid 8 and name HB* ) 6.0 4.2 0.0 
assign ( resid 36 and name HN ) ( resid 35 and name HG* ) 6.0 4.2 0.0 
assign ( resid 15 and name HN ) ( resid 14 and name HG* ) 5.0 3.2 0.0 
assign ( resid 16 and name HN ) ( resid 24 and name HB* ) 6.0 4.2 0.0 
assign ( resid 24 and name HN ) ( resid 24 and name HB* ) 5.0 3.2 0.0 
assign ( resid 25 and name HN ) ( resid 24 and name HB* ) 6.0 4.2 0.0 
assign ( resid 43 and name HN ) ( resid 43 and name HB* ) 5.0 3.2 0.0 
assign ( resid 37 and name HN ) ( resid 37 and name HB* ) 6.0 4.2 0.0 
assign ( resid 44 and name HN ) ( resid 43 and name HB* ) 6.0 4.2 0.0 
assign ( resid 40 and name HE ) ( resid 40 and name HB* ) 6.0 4.2 0.0 
assign ( resid 40 and name HN ) ( resid 40 and name HB* ) 4.0 2.2 0.0 
assign ( resid 15 and name HN ) ( resid 14 and name HB* ) 5.0 3.2 0.0 
assign ( resid 8 and name HN ) ( resid 8 and name HB* ) 5.0 3.2 0.0 
assign ( resid 44 and name HN ) ( resid 43 and name HB* ) 6.0 4.2 0.0 
assign ( resid 14 and name HN ) ( resid 14 and name HB* ) 5.0 3.2 0.0 
assign ( resid 13 and name HD* ) ( resid 14 and name HB* ) 7.0 5.2 0.0 
assign ( resid 13 and name HE* ) ( resid 14 and name HB* ) 7.0 5.2 0.0 
assign ( resid 25 and name HN ) ( resid 24 and name HG ) 4.0 2.2 0.0 
assign ( resid 43 and name HN ) ( resid 43 and name HB* ) 5.0 3.2 0.0 
assign ( resid 31 and name HE* ) ( resid 43 and name HB* ) 7.0 5.2 0.0 
assign ( resid 24 and name HN ) ( resid 24 and name HB* ) 5.0 3.2 0.0 
assign ( resid 18 and name HN ) ( resid 18 and name HG ) 4.0 2.2 0.0 
assign ( resid 18 and name HN ) ( resid 18 and name HB* ) 5.0 3.2 0.0 
assign ( resid 19 and name HN ) ( resid 18 and name HB* ) 4.0 2.2 0.0 
assign ( resid 42 and name HN ) ( resid 32 and name HB* ) 5.0 3.2 0.0 
assign ( resid 32 and name HN ) ( resid 32 and name HB* ) 5.0 3.2 0.0 
assign ( resid 44 and name HN ) ( resid 32 and name HB* ) 5.0 3.2 0.0 
assign ( resid 40 and name HN ) ( resid 40 and name HG* ) 5.0 3.2 0.0 
assign ( resid 39 and name HD2 ) ( resid 40 and name HG* ) 6.0 4.2 0.0 
assign ( resid 8 and name HN ) ( resid 8 and name HG* ) 5.0 3.2 0.0 
assign ( resid 40 and name HE ) ( resid 40 and name HG* ) 6.0 4.2 0.0 
assign ( resid 39 and name HD2 ) ( resid 40 and name HG* ) 6.0 4.2 0.0 
assign ( resid 21 and name HN ) ( resid 21 and name HG2* ) 6.0 4.2 0.0 
assign ( resid 22 and name HN ) ( resid 21 and name HG2* ) 6.0 4.2 0.0 
assign ( resid 16 and name HN ) ( resid 26 and name HG* ) 6.4 4.6 0.0 
assign ( resid 26 and name HN ) ( resid 26 and name HG* ) 6.4 4.6 0.0 
assign ( resid 24 and name HN ) ( resid 24 and name HD* ) 7.4 5.6 0.0 
assign ( resid 3 and name HN ) ( resid 3 and name HG* ) 6.4 4.6 0.0 
assign ( resid 4 and name HN ) ( resid 3 and name HG* ) 7.4 5.6 0.0 
assign ( resid 24 and name HN ) ( resid 24 and name HD* ) 7.4 5.6 0.0 
assign ( resid 16 and name HN ) ( resid 26 and name HG* ) 6.4 4.6 0.0 
assign ( resid 27 and name HN ) ( resid 26 and name HG* ) 7.4 5.6 0.0 
assign ( resid 26 and name HN ) ( resid 26 and name HG* ) 6.4 4.6 0.0 
assign ( resid 14 and name HN ) ( resid 26 and name HG* ) 7.4 5.4 0.0 
assign ( resid 13 and name HE* ) ( resid 26 and name HG* ) 9.6 7.6 0.0 
assign ( resid 34 and name HN ) ( resid 34 and name HD* ) 5.0 3.2 0.0 
assign ( resid 18 and name HN ) ( resid 18 and name HD* ) 7.4 5.6 0.0 
assign ( resid 42 and name HN ) ( resid 34 and name HG* ) 6.6 4.8 0.0 
assign ( resid 24 and name HN ) ( resid 18 and name HD* ) 7.4 5.6 0.0 
assign ( resid 41 and name HN ) ( resid 34 and name HG* ) 6.6 4.8 0.0 
assign ( resid 36 and name HE1 ) ( resid 34 and name HG* ) 7.6 5.8 0.0 
assign ( resid 36 and name HN ) ( resid 34 and name HG* ) 6.6 4.8 0.0 
assign ( resid 37 and name HN ) ( resid 34 and name HG* ) 6.6 4.8 0.0 
assign ( resid 34 and name HN ) ( resid 34 and name HG* ) 6.6 4.8 0.0 
assign ( resid 23 and name HN ) ( resid 9 and name HB* ) 6.0 4.2 0.0 
assign ( resid 10 and name HN ) ( resid 9 and name HB* ) 5.0 3.2 0.0 
assign ( resid 9 and name HN ) ( resid 9 and name HB* ) 4.0 2.2 0.0 
assign ( resid 23 and name HD* ) ( resid 9 and name HB* ) 7.0 5.2 0.0 
assign ( resid 23 and name HE* ) ( resid 9 and name HB* ) 7.0 5.2 0.0 
assign ( resid 29 and name HN ) ( resid 28 and name HB* ) 5.0 3.2 0.0 
assign ( resid 28 and name HN ) ( resid 28 and name HB* ) 5.0 3.2 0.0 
assign ( resid 31 and name HD* ) ( resid 28 and name HB* ) 7.0 5.2 0.0 
assign ( resid 31 and name HE* ) ( resid 28 and name HB* ) 7.0 5.2 0.0 
assign ( resid 28 and name HN ) ( resid 29 and name HB* ) 6.0 4.2 0.0 
assign ( resid 7 and name HD* ) ( resid 7 and name HA ) 5.0 3.2 0.0 
assign ( resid 7 and name HD* ) ( resid 7 and name HB* ) 7.0 5.2 0.0 
assign ( resid 16 and name HE2* ) ( resid 16 and name HG* ) 7.0 5.2 0.0 
assign ( resid 42 and name HE2* ) ( resid 42 and name HG* ) 7.0 5.2 0.0 
assign ( resid 42 and name HE2* ) ( resid 42 and name HG* ) 6.0 4.2 0.0 
assign ( resid 39 and name HE1 ) ( resid 39 and name HD2 ) 5.0 3.2 0.0 
assign ( resid 42 and name HE2* ) ( resid 42 and name HE22 ) 5.0 3.2 0.0 
assign ( resid 16 and name HE2* ) ( resid 16 and name HE22 ) 5.0 3.2 0.0 
assign ( resid 31 and name HE* ) ( resid 31 and name HD* ) 5.0 3.2 0.0 
assign ( resid 10 and name HD2* ) ( resid 10 and name HD2* ) 5.0 3.2 0.0 
assign ( resid 19 and name HD2* ) ( resid 19 and name HD2* ) 5.0 3.2 0.0 
assign ( resid 42 and name HN ) ( resid 31 and name HD* ) 6.0 4.2 0.0 
assign ( resid 42 and name HN ) ( resid 41 and name HN ) 5.0 3.2 0.0 
assign ( resid 32 and name HN ) ( resid 44 and name HD* ) 7.4 5.6 0.0 
assign ( resid 24 and name HN ) ( resid 23 and name HE* ) 7.0 5.2 0.0 
assign ( resid 43 and name HN ) ( resid 31 and name HD* ) 6.0 4.2 0.0 
assign ( resid 31 and name HN ) ( resid 31 and name HD* ) 7.0 5.2 0.0 
assign ( resid 26 and name HN ) ( resid 14 and name HN ) 5.0 3.2 0.0 
assign ( resid 12 and name HN ) ( resid 13 and name HD* ) 7.0 5.2 0.0 
assign ( resid 31 and name HN ) ( resid 31 and name HE* ) 7.0 5.2 0.0 
assign ( resid 23 and name HE* ) ( resid 23 and name HA ) 6.0 4.2 0.0 
assign ( resid 31 and name HN ) ( resid 30 and name HA* ) 5.0 3.2 0.0 
assign ( resid 44 and name HD* ) ( resid 31 and name HA ) 7.4 5.6 0.0 
assign ( resid 23 and name HD* ) ( resid 22 and name HA ) 7.0 5.2 0.0 
assign ( resid 23 and name HE* ) ( resid 22 and name HA ) 7.0 5.2 0.0 
assign ( resid 7 and name HE* ) ( resid 7 and name HA ) 7.0 5.2 0.0 
assign ( resid 14 and name HN ) ( resid 28 and name HA ) 4.0 2.2 0.0 
assign ( resid 13 and name HE* ) ( resid 28 and name HA ) 6.0 4.2 0.0 
assign ( resid 31 and name HN ) ( resid 43 and name HA ) 5.0 3.2 0.0 
assign ( resid 23 and name HE* ) ( resid 23 and name HB* ) 7.0 5.2 0.0 
assign ( resid 27 and name HN ) ( resid 26 and name HG* ) 7.4 5.6 0.0 
assign ( resid 31 and name HN ) ( resid 28 and name HB* ) 6.0 4.2 0.0 
assign ( resid 39 and name HE1 ) ( resid 37 and name HB* ) 6.0 4.2 0.0 
assign ( resid 13 and name HD* ) ( resid 14 and name HG* ) 7.0 5.2 0.0 
assign ( resid 23 and name HE* ) ( resid 8 and name HB* ) 8.0 6.2 0.0 
assign ( resid 44 and name HD* ) ( resid 32 and name HB* ) 7.0 5.2 0.0 
assign ( resid 13 and name HD* ) ( resid 28 and name HB* ) 8.0 6.2 0.0 
assign ( resid 13 and name HD* ) ( resid 26 and name HG* ) 8.4 6.6 0.0 
assign ( resid 13 and name HD* ) ( resid 26 and name HG* ) 9.4 7.6 0.0 
assign ( resid 13 and name HE* ) ( resid 28 and name HB* ) 7.0 5.2 0.0 
assign ( resid 13 and name HE* ) ( resid 26 and name HG* ) 9.4 7.6 0.0 
assign ( resid 31 and name HN ) ( resid 28 and name HN ) 5.0 3.2 0.0 
assign ( resid 42 and name HE2* ) ( resid 34 and name HG* ) 8.6 6.8 0.0 
assign ( resid 7 and name HD* ) ( resid 8 and name HG* ) 8.0 6.2 0.0 
assign ( resid 8 and name HD* ) ( resid 7 and name HE* ) 8.0 6.2 0.0 
assign ( resid 13 and name HA ) ( resid 13 and name HD* ) 5.0 3.2 0.0 
assign ( resid 44 and name HB* ) ( resid 31 and name HD* ) 7.0 5.2 0.0 
assign ( resid 23 and name HB* ) ( resid 23 and name HD* ) 6.0 4.2 0.0 
assign ( resid 15 and name HA ) ( resid 25 and name HA ) 3.0 1.2 0.0 
assign ( resid 25 and name HB* ) ( resid 25 and name HA ) 4.0 2.2 0.0 
assign ( resid 25 and name HB* ) ( resid 25 and name HA ) 4.0 2.2 0.0 
assign ( resid 41 and name HB* ) ( resid 41 and name HA ) 5.0 3.2 0.0 
assign ( resid 41 and name HB* ) ( resid 41 and name HA ) 5.0 3.2 0.0 
assign ( resid 23 and name HB* ) ( resid 23 and name HA ) 4.0 2.2 0.0 
assign ( resid 23 and name HB* ) ( resid 23 and name HA ) 4.0 2.2 0.0 
assign ( resid 18 and name HB* ) ( resid 23 and name HA ) 5.0 3.2 0.0 
assign ( resid 18 and name HD* ) ( resid 23 and name HA ) 6.4 4.6 0.0 
assign ( resid 15 and name HB* ) ( resid 15 and name HA ) 4.0 2.2 0.0 
assign ( resid 26 and name HG* ) ( resid 15 and name HA ) 7.4 5.6 0.0 
assign ( resid 33 and name HB* ) ( resid 33 and name HA ) 5.0 3.2 0.0 
assign ( resid 33 and name HG* ) ( resid 33 and name HA ) 5.0 3.2 0.0 
assign ( resid 17 and name HA ) ( resid 16 and name HA ) 5.0 3.2 0.0 
assign ( resid 16 and name HG* ) ( resid 16 and name HA ) 5.0 3.2 0.0 
assign ( resid 16 and name HB* ) ( resid 16 and name HA ) 4.0 2.2 0.0 
assign ( resid 16 and name HB* ) ( resid 16 and name HA ) 4.0 2.2 0.0 
assign ( resid 17 and name HD* ) ( resid 16 and name HA ) 4.0 2.2 0.0 
assign ( resid 17 and name HG* ) ( resid 16 and name HA ) 5.0 3.2 0.0 
assign ( resid 44 and name HB* ) ( resid 31 and name HA ) 6.0 4.2 0.0 
assign ( resid 43 and name HA ) ( resid 31 and name HA ) 3.0 1.2 0.0 
assign ( resid 31 and name HB* ) ( resid 31 and name HA ) 5.0 3.2 0.0 
assign ( resid 31 and name HB* ) ( resid 31 and name HA ) 5.0 3.2 0.0 
assign ( resid 42 and name HG* ) ( resid 42 and name HA ) 5.0 3.2 0.0 
assign ( resid 42 and name HB* ) ( resid 42 and name HA ) 5.0 3.2 0.0 
assign ( resid 42 and name HB* ) ( resid 42 and name HA ) 4.0 2.2 0.0 
assign ( resid 22 and name HB* ) ( resid 22 and name HA ) 4.0 2.2 0.0 
assign ( resid 22 and name HB* ) ( resid 22 and name HA ) 5.0 3.2 0.0 
assign ( resid 5 and name HD* ) ( resid 4 and name HA ) 4.0 2.2 0.0 
assign ( resid 5 and name HD* ) ( resid 4 and name HA ) 4.0 2.2 0.0 
assign ( resid 4 and name HB* ) ( resid 4 and name HA ) 5.0 3.2 0.0 
assign ( resid 4 and name HB* ) ( resid 4 and name HA ) 5.0 3.2 0.0 
assign ( resid 33 and name HD* ) ( resid 32 and name HA ) 4.0 2.2 0.0 
assign ( resid 33 and name HD* ) ( resid 32 and name HA ) 4.0 2.2 0.0 
assign ( resid 32 and name HB* ) ( resid 32 and name HA ) 4.0 2.2 0.0 
assign ( resid 24 and name HB* ) ( resid 24 and name HA ) 5.0 3.2 0.0 
assign ( resid 24 and name HB* ) ( resid 24 and name HA ) 5.0 3.2 0.0 
assign ( resid 26 and name HB ) ( resid 26 and name HA ) 3.0 1.2 0.0 
assign ( resid 26 and name HG* ) ( resid 26 and name HA ) 5.4 3.6 0.0 
assign ( resid 26 and name HG* ) ( resid 26 and name HA ) 6.4 4.6 0.0 
assign ( resid 21 and name HB ) ( resid 21 and name HA ) 5.0 3.2 0.0 
assign ( resid 36 and name HB* ) ( resid 36 and name HA ) 4.0 2.2 0.0 
assign ( resid 36 and name HB* ) ( resid 36 and name HA ) 4.0 2.2 0.0 
assign ( resid 21 and name HG2* ) ( resid 21 and name HA ) 4.0 2.2 0.0 
assign ( resid 38 and name HD* ) ( resid 38 and name HA ) 5.0 3.2 0.0 
assign ( resid 38 and name HD* ) ( resid 38 and name HA ) 6.0 4.2 0.0 
assign ( resid 38 and name HB* ) ( resid 38 and name HA ) 4.0 2.2 0.0 
assign ( resid 38 and name HG* ) ( resid 38 and name HA ) 4.0 2.2 0.0 
assign ( resid 38 and name HB* ) ( resid 38 and name HA ) 4.0 2.2 0.0 
assign ( resid 18 and name HB* ) ( resid 18 and name HA ) 4.0 2.2 0.0 
assign ( resid 18 and name HD* ) ( resid 18 and name HA ) 5.4 3.6 0.0 
assign ( resid 19 and name HB* ) ( resid 19 and name HA ) 4.0 2.2 0.0 
assign ( resid 19 and name HB* ) ( resid 19 and name HA ) 4.0 2.2 0.0 
assign ( resid 21 and name HG2* ) ( resid 21 and name HB ) 4.0 2.2 0.0 
assign ( resid 15 and name HB* ) ( resid 14 and name HA ) 5.0 3.2 0.0 
assign ( resid 14 and name HB* ) ( resid 14 and name HA ) 4.0 2.2 0.0 
assign ( resid 5 and name HD* ) ( resid 5 and name HA ) 6.0 4.2 0.0 
assign ( resid 5 and name HD* ) ( resid 5 and name HA ) 6.0 4.2 0.0 
assign ( resid 5 and name HB* ) ( resid 5 and name HA ) 6.0 4.2 0.0 
assign ( resid 44 and name HB* ) ( resid 44 and name HA ) 4.0 2.2 0.0 
assign ( resid 7 and name HB* ) ( resid 7 and name HA ) 4.0 2.2 0.0 
assign ( resid 7 and name HB* ) ( resid 7 and name HA ) 4.0 2.2 0.0 
assign ( resid 1 and name HB* ) ( resid 1 and name HA ) 5.0 3.2 0.0 
assign ( resid 2 and name HD* ) ( resid 1 and name HA ) 4.0 2.2 0.0 
assign ( resid 2 and name HD* ) ( resid 1 and name HA ) 5.0 3.2 0.0 
assign ( resid 1 and name HB* ) ( resid 1 and name HA ) 6.0 4.2 0.0 
assign ( resid 20 and name HG* ) ( resid 20 and name HA ) 5.0 3.2 0.0 
assign ( resid 20 and name HB* ) ( resid 20 and name HA ) 4.0 2.2 0.0 
assign ( resid 28 and name HB* ) ( resid 29 and name HA ) 5.0 3.2 0.0 
assign ( resid 30 and name HA2 ) ( resid 30 and name HA1 ) 3.0 1.2 0.0 
assign ( resid 35 and name HB* ) ( resid 35 and name HD* ) 6.0 4.2 0.0 
assign ( resid 35 and name HG* ) ( resid 35 and name HD* ) 5.0 3.2 0.0 
assign ( resid 34 and name HG* ) ( resid 35 and name HD* ) 6.6 4.8 0.0 
assign ( resid 5 and name HD2 ) ( resid 5 and name HD1 ) 4.0 2.2 0.0 
assign ( resid 6 and name HB* ) ( resid 6 and name HA ) 5.0 3.2 0.0 
assign ( resid 6 and name HB* ) ( resid 6 and name HA ) 4.0 2.2 0.0 
assign ( resid 5 and name HB* ) ( resid 5 and name HD* ) 6.0 4.2 0.0 
assign ( resid 5 and name HG* ) ( resid 5 and name HD* ) 5.0 3.2 0.0 
assign ( resid 4 and name HB* ) ( resid 5 and name HD* ) 6.0 4.2 0.0 
assign ( resid 35 and name HD* ) ( resid 34 and name HA ) 5.0 3.2 0.0 
assign ( resid 3 and name HB ) ( resid 3 and name HA ) 3.0 1.2 0.0 
assign ( resid 8 and name HB* ) ( resid 8 and name HA ) 4.0 2.2 0.0 
assign ( resid 3 and name HG* ) ( resid 3 and name HA ) 6.4 4.6 0.0 
assign ( resid 34 and name HG* ) ( resid 34 and name HA ) 5.6 3.8 0.0 
assign ( resid 8 and name HD* ) ( resid 8 and name HA ) 5.0 3.2 0.0 
assign ( resid 8 and name HB* ) ( resid 8 and name HA ) 5.0 3.2 0.0 
assign ( resid 8 and name HG* ) ( resid 8 and name HA ) 5.0 3.2 0.0 
assign ( resid 12 and name HB* ) ( resid 12 and name HA ) 4.0 2.2 0.0 
assign ( resid 12 and name HG* ) ( resid 12 and name HA ) 5.0 3.2 0.0 
assign ( resid 5 and name HB* ) ( resid 5 and name HD2 ) 4.0 2.2 0.0 
assign ( resid 33 and name HD2 ) ( resid 33 and name HD1 ) 3.0 1.2 0.0 
assign ( resid 33 and name HB* ) ( resid 33 and name HD* ) 6.0 4.2 0.0  
assign ( resid 32 and name HB* ) ( resid 33 and name HD* ) 5.0 3.2 0.0 
assign ( resid 9 and name HB* ) ( resid 9 and name HA ) 4.0 2.2 0.0 
assign ( resid 22 and name HB2 ) ( resid 22 and name HB1 ) 3.0 1.2 0.0 
assign ( resid 26 and name HA ) ( resid 25 and name HB* ) 6.0 4.2 0.0 
assign ( resid 38 and name HD2 ) ( resid 38 and name HD1 ) 3.0 1.2 0.0 
assign ( resid 25 and name HB2 ) ( resid 25 and name HB1 ) 3.0 1.2 0.0 
assign ( resid 38 and name HB* ) ( resid 38 and name HD* ) 4.0 2.2 0.0 
assign ( resid 43 and name HB* ) ( resid 43 and name HA ) 5.0 3.2 0.0  
assign ( resid 13 and name HA ) ( resid 13 and name HB* ) 4.0 2.2 0.0 
assign ( resid 13 and name HB2 ) ( resid 13 and name HB1 ) 3.0 1.2 0.0 
assign ( resid 35 and name HB* ) ( resid 35 and name HD* ) 4.0 2.2 0.0 
assign ( resid 35 and name HG* ) ( resid 35 and name HD* ) 5.0 3.2 0.0 
assign ( resid 34 and name HG* ) ( resid 35 and name HD* ) 5.6 3.8 0.0 
assign ( resid 28 and name HB* ) ( resid 28 and name HA ) 4.0 2.2 0.0 
assign ( resid 2 and name HD2 ) ( resid 2 and name HD1 ) 3.0 1.2 0.0 
assign ( resid 25 and name HB2 ) ( resid 11 and name HB1 ) 4.0 2.2 0.0 
assign ( resid 11 and name HB2 ) ( resid 11 and name HB1 ) 3.0 1.2 0.0 
assign ( resid 33 and name HB* ) ( resid 33 and name HD* ) 5.0 3.2 0.0 
assign ( resid 32 and name HB* ) ( resid 33 and name HD* ) 5.0 3.2 0.0 
assign ( resid 33 and name HA ) ( resid 33 and name HD* ) 5.0 3.2 0.0 
assign ( resid 2 and name HB* ) ( resid 2 and name HD* ) 4.0 2.2 0.0 
assign ( resid 36 and name HB2 ) ( resid 36 and name HB1 ) 3.0 1.2 0.0 
assign ( resid 38 and name HB* ) ( resid 38 and name HD* ) 4.0 2.2 0.0 
assign ( resid 38 and name HG* ) ( resid 38 and name HD* ) 5.0 3.2 0.0 
assign ( resid 38 and name HB* ) ( resid 38 and name HD* ) 4.0 2.2 0.0 
assign ( resid 4 and name HB* ) ( resid 7 and name HB* ) 7.0 5.2 0.0 
assign ( resid 19 and name HB2 ) ( resid 19 and name HB1 ) 3.0 1.2 0.0 
assign ( resid 41 and name HB* ) ( resid 31 and name HB* ) 6.0 4.2 0.0 
assign ( resid 31 and name HB2 ) ( resid 31 and name HB1 ) 3.0 1.2 0.0 
assign ( resid 28 and name HB* ) ( resid 31 and name HB* ) 6.0 4.2 0.0 
assign ( resid 24 and name HA ) ( resid 19 and name HB* ) 5.0 3.2 0.0 
assign ( resid 6 and name HB2 ) ( resid 6 and name HB1 ) 3.0 1.2 0.0 
assign ( resid 15 and name HB* ) ( resid 6 and name HB* ) 5.0 3.2 0.0 
assign ( resid 40 and name HD2 ) ( resid 40 and name HD1 ) 3.0 1.2 0.0 
assign ( resid 40 and name HB* ) ( resid 40 and name HD* ) 4.0 2.2 0.0 
assign ( resid 40 and name HG* ) ( resid 40 and name HD* ) 4.0 2.2 0.0 
assign ( resid 41 and name HB2 ) ( resid 27 and name HB1 ) 5.0 3.2 0.0 
assign ( resid 8 and name HB* ) ( resid 8 and name HD* ) 4.0 2.2 0.0 
assign ( resid 8 and name HG* ) ( resid 8 and name HD* ) 5.0 3.2 0.0 
assign ( resid 13 and name HA ) ( resid 13 and name HB* ) 4.0 2.2 0.0 
assign ( resid 41 and name HB2 ) ( resid 41 and name HB1 ) 3.0 1.2 0.0 
assign ( resid 27 and name HB* ) ( resid 41 and name HB* ) 6.0 4.2 0.0 
assign ( resid 32 and name HB* ) ( resid 44 and name HB* ) 6.0 4.2 0.0 
assign ( resid 11 and name HB* ) ( resid 25 and name HB* ) 6.0 4.2 0.0 
assign ( resid 6 and name HA ) ( resid 15 and name HB* ) 6.0 4.2 0.0 
assign ( resid 27 and name HB* ) ( resid 41 and name HB* ) 6.0 4.2 0.0 
assign ( resid 4 and name HB2 ) ( resid 4 and name HB1 ) 3.0 1.2 0.0 
assign ( resid 3 and name HG* ) ( resid 4 and name HB* ) 8.4 6.6 0.0 
assign ( resid 5 and name HD* ) ( resid 4 and name HB* ) 6.0 4.2 0.0 
assign ( resid 20 and name HB* ) ( resid 20 and name HG* ) 6.0 4.2 0.0 
assign ( resid 9 and name HB* ) ( resid 23 and name HB* ) 5.0 3.2 0.0 
assign ( resid 4 and name HA ) ( resid 5 and name HB* ) 5.0 3.2 0.0 
assign ( resid 12 and name HG* ) ( resid 12 and name HB* ) 4.0 2.2 0.0 
assign ( resid 26 and name HG* ) ( resid 16 and name HG* ) 7.4 5.6 0.0 
assign ( resid 2 and name HA ) ( resid 2 and name HB* ) 4.0 2.2 0.0 
assign ( resid 17 and name HD* ) ( resid 17 and name HB* ) 5.0 3.2 0.0 
assign ( resid 26 and name HG* ) ( resid 26 and name HB ) 5.4 3.6 0.0 
assign ( resid 27 and name HB* ) ( resid 26 and name HB ) 5.0 3.2 0.0 
assign ( resid 35 and name HG* ) ( resid 35 and name HB* ) 6.0 4.2 0.0 
assign ( resid 2 and name HD* ) ( resid 1 and name HB* ) 7.0 5.2 0.0 
assign ( resid 17 and name HD* ) ( resid 17 and name HG* ) 5.0 3.2 0.0 
assign ( resid 38 and name HD* ) ( resid 38 and name HG* ) 4.0 2.2 0.0 
assign ( resid 28 and name HB* ) ( resid 29 and name HG* ) 7.0 5.2 0.0 
assign ( resid 24 and name HB* ) ( resid 16 and name HB* ) 7.0 5.2 0.0 
assign ( resid 38 and name HD* ) ( resid 38 and name HB* ) 4.0 2.2 0.0  
assign ( resid 2 and name HD* ) ( resid 2 and name HG* ) 5.0 3.2 0.0 
assign ( resid 40 and name HD* ) ( resid 40 and name HB* ) 7.0 5.2 0.0 
assign ( resid 8 and name HG* ) ( resid 8 and name HB* ) 4.0 2.2 0.0 
assign ( resid 33 and name HD* ) ( resid 33 and name HG* ) 5.0 3.2 0.0 
assign ( resid 20 and name HA ) ( resid 21 and name HG2* ) 6.0 4.2 0.0 
assign ( resid 20 and name HB* ) ( resid 21 and name HG2* ) 6.0 4.2 0.0 
assign ( resid 8 and name HA ) ( resid 8 and name HG2 ) 4.0 2.2 0.0 
assign ( resid 16 and name HB* ) ( resid 26 and name HG* ) 7.4 5.6 0.0 
assign ( resid 24 and name HA ) ( resid 24 and name HD* ) 5.4 3.6 0.0 
assign ( resid 24 and name HB* ) ( resid 24 and name HD* ) 6.0 4.2 0.0 
assign ( resid 25 and name HA ) ( resid 26 and name HG* ) 6.4 4.6 0.0 
assign ( resid 41 and name HB* ) ( resid 34 and name HG* ) 7.6 5.8 0.0 
assign ( resid 31 and name HB* ) ( resid 28 and name HB* ) 6.0 4.2 0.0 
assign ( resid 7 and name HD* ) ( resid 3 and name HG* ) 9.4 7.6 0.0 
assign ( resid 31 and name HE* ) ( resid 43 and name HB* ) 8.0 6.2 0.0 
assign ( resid 31 and name HD* ) ( resid 43 and name HB* ) 7.0 5.2 0.0 
assign ( resid 13 and name HE* ) ( resid 26 and name HB ) 7.0 5.2 0.0 
assign ( resid 13 and name HD* ) ( resid 26 and name HB ) 6.0 4.2 0.0 
assign ( resid 31 and name HD* ) ( resid 27 and name HB* ) 6.0 4.2 0.0 
assign ( resid 23 and name HE* ) ( resid 9 and name HA ) 7.0 5.2 0.0 
assign ( resid 31 and name HE* ) ( resid 44 and name HB* ) 8.0 6.2 0.0 
assign ( resid 31 and name HE* ) ( resid 31 and name HA ) 6.0 4.2 0.0 
assign ( resid 7 and name HD* ) ( resid 8 and name HA ) 7.0 5.2 0.0 
assign ( resid 23 and name HB1 ) ( resid 23 and name HB2 ) 3.0 1.2 0.0 
assign ( resid 33 and name HG* ) ( resid 33 and name HB* ) 5.0 3.2 0.0 
assign ( resid 25 and name HA ) ( resid 26 and name HG* ) 7.4 5.6 0.0 
assign ( resid 42 and name HA ) ( resid 34 and name HG* ) 6.6 4.8 0.0 
assign ( resid 23 and name HA ) ( resid 24 and name HB* ) 4.0 2.2 0.0 
assign ( resid 40 and name HB* ) ( resid 41 and name HA ) 5.0 3.2 0.0 
assign ( resid 17 and name HA ) ( resid 24 and name HB* ) 5.0 3.2 0.0 
assign ( resid 40 and name HD* ) ( resid 34 and name HG* ) 7.6 5.8 0.0 
assign ( resid 7 and name HB1 ) ( resid 7 and name HB2 ) 3.0 1.2 0.0 
assign ( resid 35 and name HD1 ) ( resid 35 and name HD2 ) 3.0 1.2 0.0 
assign ( resid 7 and name HD* ) ( resid 8 and name HG* ) 7.0 5.2 0.0


topallhdg.pro

remark  file topallhdg.pro
remark   geometric energy function topology for distance geometry and
remark   simulated annealing.
remark 
remark   history:
remark
remark     XPLOR topology file TOPALLHSA.PRO, all hydrogens, 
remark     for simulated annealing, to be used with PARALLHSA.PRO
remark     based on TOPALLH6.PRO.
remark     internal coordinates from TOPH19.PRO.
remark     fixed bug in CISP patch, VLH (7/23/92)
remark     added patch for proline cis bond CIPP, VLH (7/23/92)

! all dihedrals defining planarity have been converted to impropers,
! the only dihedrals left are around rotatable bonds.
! some additional impropers were included in the rings to define planarity
! better. patches are included to define chirality at stereospecifically 
! assigned prochiral centres and convert from trans to cis peptide bond.
! modifications by M. Nilges and P. Kraulis.
! added stereospecific impropers for all pro-chiral centers (ATB)


set message off echo off end

autogenerate 
  angles=true
  dihedrals=false
end

mass H    1.008
mass HC   1.008
mass HA   1.008
mass C   12.011
mass CT  12.011
mass CX  12.011
mass CW  12.011
mass CN  12.011
mass CA  12.011
mass CB  12.011
mass CC  12.011
mass CV  12.011
mass CR  12.011
mass N   14.007
mass NA  14.007
mass NB  14.007
mass NH1 14.007
mass NH2 14.007
mass NH3 14.007
mass NC2 14.007
mass O   15.999
mass OC  15.999
mass OH  15.999
mass S   32.060


residue ALA
  group
    atom N   type=NH1 charge=-0.36 end
    atom HN  type=H   charge= 0.26 end
    atom CA  type=CT  charge= 0.00 end
    atom HA  type=HA  charge= 0.10 end
    atom CB  type=CT  charge=-0.30 end
    atom HB1 type=HA  charge= 0.10 end
    atom HB2 type=HA  charge= 0.10 end
    atom HB3 type=HA  charge= 0.10 end
    atom C   type=C   charge= 0.48 end
    atom O   type=O   charge=-0.48 end

  bond N  HN       
  bond N  CA    bond CA  HA   
  bond CA  CB   bond CB  HB1   bond CB  HB2     bond CB  HB3
  bond CA  C       
  bond C   O

  improper HA  N   C   CB  !stereo CA
  improper HB1 HB2 CA HB3  !stereo CB

end
 

residue ARG
  group
    atom N    type=NH1  charge=-0.36 end
    atom HN   type=H    charge= 0.26 end
    atom CA   type=CT   charge= 0.00 end
    atom HA   type=HA   charge= 0.10 end
    atom CB   type=CT   charge=-0.20 end
    atom HB1  type=HA   charge= 0.10 end
    atom HB2  type=HA   charge= 0.10 end
    atom CG   type=CT   charge=-0.20 end
    atom HG1  type=HA   charge= 0.10 end
    atom HG2  type=HA   charge= 0.10 end
    atom CD   type=CT   charge=-0.10 end
    atom HD1  type=HA   charge= 0.15 end
    atom HD2  type=HA   charge= 0.15 end
    atom NE   type=NH1  charge=-0.60 end
    atom HE   type=H    charge= 0.40 end
    atom CZ   type=C    charge= 0.60 end
    atom NH1  type=NC2  charge=-0.60 end
    atom HH11 type=HC   charge= 0.40 end
    atom HH12 type=HC   charge= 0.40 end
    atom NH2   type=NC2 charge=-0.60 end
    atom HH21  type=HC  charge= 0.40 end
    atom HH22  type=HC  charge= 0.40 end
    atom C     type=C   charge= 0.48 end
    atom O     type=O   charge=-0.48 end
 
  bond N  HN
  bond N  CA     bond CA  HA
  bond CA CB     bond CB  HB1     bond CB  HB2
  bond CB CG     bond CG  HG1     bond CG  HG2
  bond CG CD     bond CD  HD1     bond CD  HD2
  bond CD NE     bond NE  HE
  bond NE CZ
  bond CZ NH1    bond NH1 HH11    bond NH1 HH12
  bond CZ NH2    bond NH2 HH21    bond NH2 HH22
  bond CA C
  bond C  O

  improper HA  N  C    CB  !stereo CA
  improper NE  CD CZ   HE  
  improper CZ  NE NH1  NH2
  improper NH1 CZ HH11 HH12
  improper NH2 CZ HH21 HH22
  improper NE  CZ NH1  HH11
  improper NE  CZ NH2  HH21
! improper CZ  NH1 HE NE  ! planar HE, CZ
  improper HB1 HB2 CA CG  !stereo CB
  improper HG1 HG2 CB CD  !stereo CG
  improper HD1 HD2 CG CZ  !stereo CD
  
  dihedral CG  CB  CA  N
  dihedral CD  CG  CB  CA
  dihedral NE  CD  CG  CB
  dihedral CZ  NE  CD  CG
  
end

residue ASN
  group
    atom N    type=NH1 charge=-0.36 end
    atom HN   type=H   charge= 0.26 end
    atom CA   type=CT  charge= 0.00 end
    atom HA   type=HA  charge= 0.10 end
    atom CB   type=CT  charge=-0.20 end
    atom HB1  type=HA  charge= 0.10 end
    atom HB2  type=HA  charge= 0.10 end
    atom CG   type=C   charge= 0.48 end
    atom OD1  type=O   charge=-0.48 end
    atom ND2  type=NH2 charge=-0.52 end
    atom HD21 type=H   charge= 0.26 end
    atom HD22 type=H   charge= 0.26 end
    atom C    type=C   charge= 0.48 end
    atom O    type=O   charge=-0.48 end

  bond N  HN
  bond N  CA     bond CA  HA
  bond CA CB     bond CB  HB1     bond CB  HB2
  bond CB CG
  bond CG OD1
  bond CG ND2    bond ND2 HD21    bond ND2 HD22
  bond CA C
  bond C  O

  improper HA  N  C    CB  !stereo CA
  improper CG  CB OD1  ND2
  improper ND2 CG HD21 HD22
  improper CB  CG ND2  HD21
  improper HB1 HB2 CA CG  !stereo CB

  dihedral CG  CB  CA  N
  dihedral OD1 CG  CB  CA

end


residue ASP
  group
    atom N   type=NH1 charge=-0.36 end
    atom HN  type=H   charge= 0.26 end
    atom CA  type=CT  charge= 0.00 end
    atom HA  type=HA  charge= 0.10 end
    atom CB  type=CT  charge=-0.45 end
    atom HB1 type=HA  charge= 0.10 end
    atom HB2 type=HA  charge= 0.10 end
    atom CG  type=C   charge= 0.49 end
    atom OD1 type=OC  charge=-0.62 end
    atom OD2 type=OC  charge=-0.62 end
    atom C   type=C   charge= 0.48 end
    atom O   type=O   charge=-0.48 end

  bond N  HN
  bond N  CA     bond CA HA
  bond CA CB     bond CB HB1     bond CB HB2
  bond CB CG
  bond CG OD1
  bond CG OD2
  bond CA C
  bond C  O

  improper HA N  C   CB   !stereo CA
  improper CG CB OD1 OD2
  improper HB1 HB2 CA CG  !stereo CB

  dihedral CG  CB  CA  N
  dihedral OD1 CG  CB  CA

end


residue CYS
  group
    atom N   type=NH1 charge=-0.36 end
    atom HN  type=H   charge= 0.26 end
    atom CA  type=CT  charge= 0.00 end
    atom HA  type=HA  charge= 0.10 end
    atom CB  type=CT  charge=-0.20 end
    atom HB1 type=HA  charge= 0.10 end
    atom HB2 type=HA  charge= 0.10 end
    atom SG  type=S   charge=-0.05 end
    atom HG  type=H   charge= 0.05 end
    atom C   type=C   charge= 0.48 end
    atom O   type=O   charge=-0.48 end

  bond N  HN
  bond N  CA     bond CA HA
  bond CA CB     bond CB HB1     bond CB HB2
  bond CB SG     bond SG HG 
  bond CA C
  bond C  O

  improper HA N C CB   !stereo CA
  improper HB1 HB2 CA SG  !stereo CB

  dihedral SG  CB  CA  N

end


residue GLN
  group
    atom N    type=NH1 charge=-0.36 end
    atom HN   type=H   charge= 0.26 end
    atom CA   type=CT  charge= 0.00 end
    atom HA   type=HA  charge= 0.10 end
    atom CB   type=CT  charge=-0.20 end
    atom HB1  type=HA  charge= 0.10 end
    atom HB2  type=HA  charge= 0.10 end
    atom CG   type=CT  charge=-0.20 end
    atom HG1  type=HA  charge= 0.10 end
    atom HG2  type=HA  charge= 0.10 end
    atom CD   type=C   charge= 0.48 end
    atom OE1  type=O   charge=-0.48 end
    atom NE2  type=NH2 charge=-0.52 end
    atom HE21 type=H   charge= 0.26 end
    atom HE22 type=H   charge= 0.26 end
    atom C    type=C   charge= 0.48 end
    atom O    type=O   charge=-0.48 end

  bond N  HN
  bond N  CA     bond CA  HA
  bond CA CB     bond CB  HB1     bond CB  HB2
  bond CB CG     bond CG  HG1     bond CG  HG2
  bond CG CD
  bond CD OE1
  bond CD NE2    bond NE2 HE21    bond NE2 HE22
  bond CA C
  bond C  O

  improper HA  N  C    CB  !stereo CA
  improper CD  CG OE1  NE2
  improper NE2 CD HE21 HE22
  improper CG  CD NE2  HE21
  improper HB1 HB2 CA CG  !stereo CB
  improper HG1 HG2 CB CD  !stereo CG

  dihedral CG  CB  CA  N
  dihedral CD  CG  CB  CA
  dihedral OE1 CD  CG  CB

end


residue GLU
  group
    atom N   type=NH1 charge=-0.36 end
    atom HN  type=H   charge= 0.26 end
    atom CA  type=CT  charge= 0.00 end
    atom HA  type=HA  charge= 0.10 end
    atom CB  type=CT  charge=-0.20 end
    atom HB1 type=HA  charge= 0.10 end
    atom HB2 type=HA  charge= 0.10 end
    atom CG  type=CT  charge=-0.45 end
    atom HG1 type=HA  charge= 0.10 end
    atom HG2 type=HA  charge= 0.10 end
    atom CD  type=C   charge= 0.49 end
    atom OE1 type=OC  charge=-0.62 end
    atom OE2 type=OC  charge=-0.62 end
    atom C   type=C   charge= 0.48 end
    atom O   type=O   charge=-0.48 end

  bond N  HN
  bond N  CA     bond CA HA
  bond CA CB     bond CB HB1     bond CB HB2
  bond CB CG     bond CG HG1     bond CG HG2
  bond CG CD
  bond CD OE1
  bond CD OE2
  bond CA C
  bond C  O

  improper HA N  C   CB    !stereo CA
  improper CD CG OE1 OE2
  improper HB1 HB2 CA CG  !stereo CB
  improper HG1 HG2 CB CD  !stereo CG

  dihedral CG  CB  CA  N
  dihedral CD  CG  CB  CA
  dihedral OE1 CD  CG  CB

end


residue GLY
  group
    atom N   type=NH1 charge=-0.36 end
    atom HN  type=H   charge= 0.26 end
    atom CA  type=CT  charge=-0.10 end
    atom HA1 type=HA  charge= 0.10 end
    atom HA2 type=HA  charge= 0.10 end
    atom C   type=C   charge= 0.48 end
    atom O   type=O   charge=-0.48 end

  bond N  HN
  bond N  CA     bond CA HA1     bond CA HA2
  bond CA C
  bond C  O

  improper HA1 HA2 N C  !stereo CA
end


residue HIS
  group
    atom N   type=NH1 charge=-0.36 end
    atom HN  type=H   charge= 0.26 end
    atom CA  type=CT  charge= 0.00 end
    atom HA  type=HA  charge= 0.10 end
    atom CB  type=CT  charge=-0.20 end
    atom HB1 type=HA  charge= 0.10 end
    atom HB2 type=HA  charge= 0.10 end
    atom CG  type=CC  charge= 0.05 end
    atom ND1 type=NA  charge=-0.40 end
    atom HD1 type=H   charge= 0.40 end
    atom CD2 type=CV  charge=-0.14 end
    atom HD2 type=HA  charge= 0.14 end
    atom CE1 type=CR  charge=-0.14 end
    atom HE1 type=HA  charge= 0.14 end
    atom NE2 type=NB  charge=-0.05 end
    atom C   type=C   charge= 0.48 end
    atom O   type=O   charge=-0.48 end

  bond N   HN
  bond N   CA     bond CA  HA
  bond CA  CB     bond CB  HB1     bond CB  HB2
  bond CB  CG
  bond CG  ND1    bond ND1 HD1
  bond ND1 CE1    bond CE1 HE1
  bond CG  CD2    bond CD2 HD2
  bond CD2 NE2
  bond CE1 NE2
  bond CA  C
  bond C   O

  improper HA  N   C   CB  !stereo CA
  improper CG  CB  ND1 CD2
  improper ND1 CE1 CG  HD1
  improper CD2 NE2 CG  HD2
  improper CE1 ND1 NE2 HE1
  improper CG  ND1 CE1 NE2
  improper ND1 CE1 NE2 CD2
  improper CE1 NE2 CD2 CG
  improper NE2 CD2 CG  ND1
  improper CD2 CG  ND1 CE1
  improper HB1 HB2 CA CG  !stereo CB

  dihedral CG  CB  CA  N
  dihedral ND1 CG  CB  CA

end


residue ILE
  group
    atom N    type=NH1 charge=-0.36 end
    atom HN   type=H   charge= 0.26 end
    atom CA   type=CT  charge= 0.00 end
    atom HA   type=HA  charge= 0.10 end
    atom CB   type=CT  charge=-0.10 end
    atom HB   type=HA  charge= 0.10 end
    atom CG1  type=CT  charge=-0.20 end
    atom HG11 type=HA  charge= 0.10 excl = (HG21 HG22 HG23 HD11 HD12 HD13) end
    atom HG12 type=HA  charge= 0.10 excl = (HG21 HG22 HG23 HD11 HD12 HD13) end
    atom CG2  type=CT  charge=-0.30 end
    atom HG21 type=HA  charge= 0.10 excl = (HG11 HG12 HD11 HD12 HD13) end
    atom HG22 type=HA  charge= 0.10 excl = (HG11 HG12 HD11 HD12 HD13) end
    atom HG23 type=HA  charge= 0.10 excl = (HG11 HG12 HD11 HD12 HD13) end
    atom CD1  type=CT  charge=-0.30 end
    atom HD11 type=HA  charge= 0.10 excl = (HG21 HG22 HG23 HG11 HG12) end
    atom HD12 type=HA  charge= 0.10 excl = (HG21 HG22 HG23 HG11 HG12) end
    atom HD13 type=HA  charge= 0.10 excl = (HG21 HG22 HG23 HG11 HG12) end
    atom C    type=C   charge= 0.48 end
    atom O    type=O   charge=-0.48 end

  bond N   HN
  bond N   CA     bond CA  HA
  bond CA  CB     bond CB  HB
  bond CB  CG1    bond CG1 HG11    bond CG1 HG12
  bond CB  CG2    bond CG2 HG21    bond CG2 HG22    bond CG2 HG23
  bond CG1 CD1    bond CD1 HD11    bond CD1 HD12    bond CD1 HD13
  bond CA  C
  bond C   O

  improper HA N  C   CB   !stereo CA
  improper HB CA CG2 CG1  !stereo CB
  
  improper HG11 HG12 CB CD1  !stereo CG1
  improper HG21 HG22 CB HG23  !stereo CG2
  improper HD11 HD12 CG1 HD13  !stereo CD1

  dihedral CG1 CB  CA  N
  dihedral CD1 CG1 CB  CA

end


residue LEU
  group
    atom N    type=NH1 charge=-0.36 end
    atom HN   type=H   charge= 0.26 end
    atom CA   type=CT  charge= 0.00 end
    atom HA   type=HA  charge= 0.10 end
    atom CB   type=CT  charge=-0.20 end
    atom HB1  type=HA  charge= 0.10 end
    atom HB2  type=HA  charge= 0.10 end
    atom CG   type=CT  charge=-0.10 end
    atom HG   type=HA  charge= 0.10 end
    atom CD1  type=CT  charge=-0.30 end
    atom HD11 type=HA  charge= 0.10 excl = (HD21 HD22 HD23 HG) end
    atom HD12 type=HA  charge= 0.10 excl = (HD21 HD22 HD23 HG) end
    atom HD13 type=HA  charge= 0.10 excl = (HD21 HD22 HD23 HG) end
    atom CD2  type=CT  charge=-0.30 end
    atom HD21 type=HA  charge= 0.10 excl = (HD11 HD12 HD13 HG) end
    atom HD22 type=HA  charge= 0.10 excl = (HD11 HD12 HD13 HG) end
    atom HD23 type=HA  charge= 0.10 excl = (HD11 HD12 HD13 HG) end
    atom C    type=C   charge= 0.48 end
    atom O    type=O   charge=-0.48 end

  bond N   HN
  bond N   CA     bond CA  HA
  bond CA  CB     bond CB  HB1     bond CB  HB2
  bond CB  CG     bond CG  HG
  bond CG  CD1    bond CD1 HD11    bond CD1 HD12    bond CD1 HD13
  bond CG  CD2    bond CD2 HD21    bond CD2 HD22    bond CD2 HD23
  bond CA  C
  bond C   O

  improper HA   N    C   CB
  improper HG   CB   CD1 CD2   !stereo CG
  improper HB1 HB2 CA CG       !stereo CB
  improper HD11 HD12 CG HD13   !stereo CD1
  improper HD21 HD22 CG HD23   !stereo CD2
    
  dihedral CG  CB  CA  N
  dihedral CD1 CG  CB  CA

end


residue LYS
  group
    atom N   type=NH1 charge=-0.360 end
    atom HN  type=H   charge= 0.260 end
    atom CA  type=CT  charge= 0.000 end
    atom HA  type=HA  charge= 0.100 end
    atom CB  type=CT  charge=-0.200 end
    atom HB1 type=HA  charge= 0.100 end
    atom HB2 type=HA  charge= 0.100 end
    atom CG  type=CT  charge=-0.200 end
    atom HG1 type=HA  charge= 0.100 end
    atom HG2 type=HA  charge= 0.100 end
    atom CD  type=CT  charge=-0.200 end
    atom HD1 type=HA  charge= 0.100 end
    atom HD2 type=HA  charge= 0.100 end
    atom CE  type=CT  charge= 0.305 end
    atom HE1 type=HA  charge= 0.100 end
    atom HE2 type=HA  charge= 0.100 end
    atom NZ  type=NH3 charge=-0.810 end
    atom HZ1 type=HC  charge= 0.435 end
    atom HZ2 type=HC  charge= 0.435 end
    atom HZ3 type=HC  charge= 0.435 end
    atom C   type=C   charge= 0.480 end
    atom O   type=O   charge=-0.480 end

  bond N  HN
  bond N  CA     bond CA HA
  bond CA CB     bond CB HB1     bond CB HB2
  bond CB CG     bond CG HG1     bond CG HG2
  bond CG CD     bond CD HD1     bond CD HD2
  bond CD CE     bond CE HE1     bond CE HE2
  bond CE NZ     bond NZ HZ1     bond NZ HZ2     bond NZ HZ3
  bond CA C
  bond C  O

  improper HA N C CB      !stereo CA
  improper HB1 HB2 CA CG  !stereo CB
  improper HG1 HG2 CB CD  !stereo CG
  improper HD1 HD2 CG CE  !stereo CD
  improper HE1 HE2 CD NZ  !stereo CE
  improper HZ1 HZ2 CE HZ3 !stereo NZ

  dihedral CG  CB  CA  N
  dihedral CD  CG  CB  CA
  dihedral CE  CD  CG  CB
  dihedral NZ  CE  CD  CG

end

residue MET
  group
    atom N   type=NH1 charge=-0.360 end
    atom HN  type=H   charge= 0.260 end
    atom CA  type=CT  charge= 0.000 end
    atom HA  type=HA  charge= 0.100 end
    atom CB  type=CT  charge=-0.200 end
    atom HB1 type=HA  charge= 0.100 end
    atom HB2 type=HA  charge= 0.100 end
    atom CG  type=CT  charge=-0.115 end
    atom HG1 type=HA  charge= 0.100 end
    atom HG2 type=HA  charge= 0.100 end
    atom SD  type=S   charge=-0.170 end
    atom CE  type=CT  charge=-0.215 end
    atom HE1 type=HA  charge= 0.100 end
    atom HE2 type=HA  charge= 0.100 end
    atom HE3 type=HA  charge= 0.100 end
    atom C   type=C   charge= 0.480 end
    atom O   type=O   charge=-0.480 end

  bond N  HN
  bond N  CA     bond CA HA
  bond CA CB     bond CB HB1     bond CB HB2
  bond CB CG     bond CG HG1     bond CG HG2
  bond CG SD
  bond SD CE     bond CE HE1     bond CE HE2     bond CE HE3
  bond CA C
  bond C  O

  improper HA N C CB      !stereo CA
  improper HB1 HB2 CA CG  !stereo CB
  improper HG1 HG2 CB SD  !stereo CG
  improper HE1 HE2 SD HE3 !stereo methyl

  dihedral CG  CB  CA  N
  dihedral SD  CG  CB  CA
  dihedral CE  SD  CG  CB

end


residue PHE
  group
    atom N   type=NH1 charge=-0.36 end
    atom HN  type=H   charge= 0.26 end
    atom CA  type=CT  charge= 0.00 end
    atom HA  type=HA  charge= 0.10 end
    atom CB  type=CT  charge=-0.16 end
    atom HB1 type=HA  charge= 0.10 end
    atom HB2 type=HA  charge= 0.10 end
    atom CG  type=CA  charge= 0.03 exclude=(CZ) end
    atom CD1 type=CA  charge=-0.16 exclude=(CE2) end
    atom HD1 type=HA  charge= 0.14 end
    atom CD2 type=CA  charge=-0.16 exclude=(CE1) end
    atom HD2 type=HA  charge= 0.14 end
    atom CE1 type=CA  charge=-0.15 exclude=(CD2) end
    atom HE1 type=HA  charge= 0.14 end
    atom CE2 type=CA  charge=-0.15 exclude=(CD1) end
    atom HE2 type=HA  charge= 0.14 end
    atom CZ  type=CA  charge=-0.15 exclude=(CG) end
    atom HZ  type=HA  charge= 0.14 end
    atom C   type=C   charge= 0.48 end
    atom O   type=O   charge=-0.48 end
  bond N   HN
  bond N   CA     bond CA  HA
  bond CA  CB     bond CB  HB1     bond CB  HB2
  bond CB  CG
  bond CG  CD1    bond CD1 HD1
  bond CG  CD2    bond CD2 HD2
  bond CD1 CE1    bond CE1 HE1
  bond CD2 CE2    bond CE2 HE2
  bond CE1 CZ     bond CZ  HZ
  bond CE2 CZ
  bond CA  C
  bond C   O

  improper HA  N   C   CB !stereo CA
  improper HB1 HB2 CA CG  !stereo CB

! Hs and CB around the ring
  improper HD2 CD2 CE2 CZ
  improper HE2 CE2 CZ  CE1
  improper HZ  CZ  CE1 CD1
  improper HE1 CE1 CD1 CG
  improper HD1 CD1 CG  CD2
  improper CB  CG  CD2 CE2

! around the ring
  improper CG  CD1 CE1 CZ 
  improper CD1 CE1 CZ  CE2
  improper CE1 CZ  CE2 CD2
  improper CZ  CE2 CD2 CG
  improper CE2 CD2 CG  CD1
  improper CD2 CG  CD1 CE1

  dihedral CG  CB  CA  N
  dihedral CD1 CG  CB  CA

end


residue PRO
  group
    atom N   type=N  charge=-0.36 end
    atom CA  type=CT charge= 0.00 end
    atom HA  type=HA charge= 0.10 end
    atom CB  type=CT charge=-0.20 end
    atom HB1 type=HA charge= 0.10 end
    atom HB2 type=HA charge= 0.10 end
    atom CG  type=CT charge=-0.20 end
    atom HG1 type=HA charge= 0.10 end
    atom HG2 type=HA charge= 0.10 end
    atom CD  type=CT charge= 0.06 end
    atom HD2 type=HA charge= 0.10 end   ! the order of the two h's
    atom HD1 type=HA charge= 0.10 end   ! is inverted for the sake of
    atom C   type=C  charge= 0.48 end   ! hbuild
    atom O   type=O  charge=-0.48 end

  bond N  CA     bond CA HA
  bond CA CB     bond CB HB1     bond CB HB2
  bond CB CG     bond CG HG1     bond CG HG2
  bond CG CD     bond CD HD1     bond CD HD2
  bond CD N
  bond CA C
  bond C  O

  improper HA N C CB      !stereo CA
  improper HB1 HB2 CA CG  !stereo CB
  improper HG1 HG2 CB CD  !stereo CG
  improper HD1 HD2 CG N   !stereo CD

end


residue SER
  group
    atom N   type=NH1 charge=-0.36 end
    atom HN  type=H   charge= 0.26 end
    atom CA  type=CT  charge= 0.00 end
    atom HA  type=HA  charge= 0.10 end
    atom CB  type=CT  charge= 0.08 end
    atom HB1 type=HA  charge= 0.10 end
    atom HB2 type=HA  charge= 0.10 end
    atom OG  type=OH  charge=-0.68 end
    atom HG  type=H   charge= 0.40 end
    atom C   type=C   charge= 0.48 end
    atom O   type=O   charge=-0.48 end

  bond N  HN
  bond N  CA     bond CA HA
  bond CA CB     bond CB HB1     bond CB HB2
  bond CB OG     bond OG HG
  bond O  C
  bond C  CA

  improper HA N C CB      !stereo CA
  improper HB1 HB2 CA OG  !stereo CB

  dihedral OG  CB  CA  N

end


residue THR
  group
    atom N    type=NH1 charge=-0.36 end
    atom HN   type=H   charge= 0.26 end
    atom CA   type=CT  charge= 0.00 end
    atom HA   type=HA  charge= 0.10 end
    atom CB   type=CT  charge= 0.18 end
    atom HB   type=HA  charge= 0.10 end
    atom OG1  type=OH  charge=-0.68 end
    atom HG1  type=H   charge= 0.40 end
    atom CG2  type=CT  charge=-0.30 end
    atom HG21 type=HA  charge= 0.10 end
    atom HG22 type=HA  charge= 0.10 end
    atom HG23 type=HA  charge= 0.10 end
    atom C    type=C   charge= 0.48 end
    atom O    type=O   charge=-0.48 end

  bond N  HN
  bond N  CA     bond CA HA
  bond CA CB     bond CB HB
  bond CB OG1    bond OG1 HG1
  bond CB CG2    bond CG2 HG21    bond CG2 HG22    bond CG2 HG23
  bond CA C
  bond C  O

  improper HA N  C   CB        !stereo CA
  improper HB CA OG1 CG2       !stereo CB
  improper HG21 HG22 CB HG23  !stereo methyl

  dihedral OG1 CB  CA  N

end


residue TRP
  group
    atom N   type=NH1 charge=-0.36 end
    atom HN  type=H   charge= 0.26 end
    atom CA  type=CT  charge= 0.00 end
    atom HA  type=HA  charge= 0.10 end
    atom CB  type=CT  charge=-0.20 end
    atom HB1 type=HA  charge= 0.10 end
    atom HB2 type=HA  charge= 0.10 end
    atom CG  type=CX  charge=-0.04 end
    atom CD1 type=CW  charge=-0.01 end
    atom HD1 type=HA  charge= 0.14 end
    atom CD2 type=CB  charge=-0.05 exclude=(CH2) end
    atom NE1 type=NA charge=-0.49 end
    atom HE1 type=H   charge= 0.40 end
    atom CE2 type=CN  charge= 0.13 exclude=(CZ3) end
    atom CE3 type=CA  charge=-0.16 exclude=(CZ2) end
    atom HE3 type=HA  charge= 0.14 end
    atom CZ2 type=CA  charge=-0.15 exclude=(CE3) end
    atom HZ2 type=HA  charge= 0.14 end
    atom CZ3 type=CA  charge=-0.15 exclude=(CE2) end
    atom HZ3 type=HA  charge= 0.14 end
    atom CH2 type=CA  charge=-0.18 exclude=(CD2) end
    atom HH2 type=HA  charge= 0.14 end
    atom C   type=C   charge= 0.48 end
    atom O   type=O   charge=-0.48 end

  bond N   HN
  bond N   CA     bond CA  HA
  bond CA  CB     bond CB  HB1     bond CB  HB2
  bond CB  CG
  bond CG  CD1    bond CD1 HD1
  bond CG  CD2
  bond CD1 NE1    bond NE1 HE1
  bond NE1 CE2
  bond CD2 CE2
  bond CD2 CE3    bond CE3 HE3
  bond CE2 CZ2    bond CZ2 HZ2
  bond CE3 CZ3    bond CZ3 HZ3
  bond CZ2 CH2    bond CH2 HH2
  bond CZ3 CH2
  bond CA  C
  bond C   O

! chirality
  improper HA  N   C   CB !stereo CA
  improper HB1 HB2 CA CG  !stereo CB

! around the 6-ring
  improper CD2 CE2 CZ2 CH2
  improper CE2 CZ2 CH2 CZ3
  improper CZ2 CH2 CZ3 CE3
  improper CH2 CZ3 CE3 CD2
  improper CZ3 CE3 CD2 CE2
  improper CE3 CD2 CE2 CZ2

! link 5-ring to 6-ring
  improper CD1 NE1 CE2 CZ2
  improper CD1 CG  CD2 CE3
  improper NE1 CE2 CZ2 CH2
  improper NE1 CE2 CD2 CE3
  improper CG  CD2 CE3 CZ3
  improper CG  CD2 CE2 CZ2

! 6-ring hydrogens
  improper HZ2 CZ2 CH2 CZ3
  improper HH2 CH2 CZ3 CE3
  improper HZ3 CZ3 CH2 CZ2
  improper HE3 CE3 CZ3 CH2

! 5-ring hydrogens and CB
  improper HE1 NE1 CE2 CD2
  improper HD1 CD1 NE1 CE2
  improper CB  CG  CD2 CE2

  dihedral CG  CB  CA  N
  dihedral CD1 CG  CB  CA

end

residue TYR
  group
    atom N   type=NH1 charge=-0.36 end
    atom HN  type=H   charge= 0.26 end
    atom CA  type=CT  charge= 0.00 end
    atom HA  type=HA  charge= 0.10 end
    atom CB  type=CT  charge=-0.20 end
    atom HB1 type=HA  charge= 0.10 end
    atom HB2 type=HA  charge= 0.10 end
    atom CG  type=CA  charge= 0.00 exclude=(CZ) end
    atom CD1 type=CA  charge=-0.14 exclude=(CE2) end
    atom HD1 type=HA  charge= 0.14 end
    atom CD2 type=CA  charge=-0.14 exclude=(CE1) end
    atom HD2 type=HA  charge= 0.14 end
    atom CE1 type=CA  charge=-0.14 exclude=(CD2) end
    atom HE1 type=HA  charge= 0.14 end
    atom CE2 type=CA  charge=-0.14 exclude=(CD1) end
    atom HE2 type=HA  charge= 0.14 end
    atom CZ  type=C   charge= 0.20 exclude=(CG) end
    atom OH  type=OH  charge=-0.60 end
    atom HH  type=H   charge= 0.40 end
    atom C   type=C   charge= 0.48 end
    atom O   type=O   charge=-0.48 end

  bond N   HN
  bond N   CA     bond CA  HA
  bond CA  CB     bond CB  HB1     bond CB  HB2
  bond CB  CG
  bond CG  CD1    bond CD1 HD1
  bond CG  CD2    bond CD2 HD2
  bond CD1 CE1    bond CE1 HE1
  bond CD2 CE2    bond CE2 HE2
  bond CE1 CZ
  bond CE2 CZ
  bond CZ  OH     bond OH  HH
  bond CA  C
  bond C   O

! chirality
  improper HA  N   C   CB !stereo CA
  improper HB1 HB2 CA CG  !stereo CB

! Hs, OH, and CB around the ring
  improper HD2 CD2 CE2 CZ
  improper HE2 CE2 CZ  CE1
  improper OH  CZ  CE1 CD1
  improper HE1 CE1 CD1 CG
  improper HD1 CD1 CG  CD2
  improper CB  CG  CD2 CE2

! around the ring
  improper CG  CD1 CE1 CZ 
  improper CD1 CE1 CZ  CE2
  improper CE1 CZ  CE2 CD2
  improper CZ  CE2 CD2 CG
  improper CE2 CD2 CG  CD1
  improper CD2 CG  CD1 CE1

  dihedral CG  CB  CA  N
  dihedral CD1 CG  CB  CA

end


residue VAL
  group
    atom N    type=NH1 charge=-0.36 end
    atom HN   type=H   charge= 0.26 end
    atom CA   type=CT  charge= 0.00 end
    atom HA   type=HA  charge= 0.10 end
    atom CB   type=CT  charge=-0.10 end
    atom HB   type=HA  charge= 0.10 end
    atom CG1  type=CT  charge=-0.30 end
    atom HG11 type=HA  charge= 0.10 excl = (HG21 HG22 HG23) end
    atom HG12 type=HA  charge= 0.10 excl = (HG21 HG22 HG23) end
    atom HG13 type=HA  charge= 0.10 excl = (HG21 HG22 HG23) end
    atom CG2  type=CT  charge=-0.30 end
    atom HG21 type=HA  charge= 0.10 excl = (HG11 HG12 HG13) end
    atom HG22 type=HA  charge= 0.10 excl = (HG11 HG12 HG13) end
    atom HG23 type=HA  charge= 0.10 excl = (HG11 HG12 HG13) end
    atom C    type=C   charge= 0.48 end
    atom O    type=O   charge=-0.48 end

  bond N   HN
  bond N   CA     bond CA  HA
  bond CA  CB     bond CB  HB
  bond CB  CG1    bond CG1 HG11    bond CG1 HG12    bond CG1 HG13
  bond CB  CG2    bond CG2 HG21    bond CG2 HG22    bond CG2 HG23
  bond CA  C
  bond C   O

  improper HA N C CB         !stereo CA
  improper HB   CA   CG1 CG2 !stereo CB
  improper HG11 HG12 CB HG13    !stereo G1
  improper HG21 HG22 CB HG23    !stereo G2

  dihedral CG1 CB  CA  N

end




residue CHEX  !! ADDED BY MN
  group
    atom N   type=NH1 charge=-0.360 end
    atom HN  type=H   charge= 0.260 end
    atom CA  type=CT  charge= 0.000 end
    atom HA  type=HA  charge= 0.100 end
    atom CB  type=CT  charge=-0.200 end
    atom HB1 type=HA  charge= 0.100 end
    atom HB2 type=HA  charge= 0.100 end
    atom CG  type=CT  charge=-0.200 end
    atom HG  type=HA  charge= 0.100 end
    atom CD1  type=CT  charge=-0.200 end
    atom HD11 type=HA  charge= 0.100 end
    atom HD12 type=HA  charge= 0.100 end
    atom CD2  type=CT  charge=-0.200 end
    atom HD21 type=HA  charge= 0.100 end
    atom HD22 type=HA  charge= 0.100 end
    atom CE1  type=CT  charge=-0.200 end
    atom HE11 type=HA  charge= 0.100 end
    atom HE12 type=HA  charge= 0.100 end
    atom CE2  type=CT  charge=-0.200 end
    atom HE21 type=HA  charge= 0.100 end
    atom HE22 type=HA  charge= 0.100 end
    atom CZ  type=CT  charge=-0.200 end
    atom HZ1 type=HA  charge= 0.100 end
    atom HZ2 type=HA  charge= 0.100 end
    atom C   type=C   charge= 0.480 end
    atom O   type=O   charge=-0.480 end

  bond N  HN
  bond N  CA     bond CA HA
  bond CA CB     bond CB HB1     bond CB HB2
  bond CB CG     bond CG CD1     bond CG CD2     bond CG HG    
  bond CD1 CE1   bond CD1 HD11    bond CD1 HD12   
  bond CD2 CE2   bond CD2 HD21    bond CD2 HD22
  bond CE1 CZ    bond CE1 HE11    bond CE1 HE12
  bond CE2 CZ    bond CE2 HE21    bond CE2 HE22
  bond CZ HZ1    bond CZ  HZ2
  bond CA C
  bond C  O

  improper HA N C CB          !stereo CA
  improper HB1 HB2 CA CG  !stereo CB
  improper HG CB CD1 CD2      !stereo CG
  improper HD11 HD12 CG CE1      !stereo CD1
  improper HD21 HD22 CG CE2      !stereo CD2
  improper HE11 HE12 CE1 CZ      !stereo CE1
  improper HE11 HE22 CE2 CZ      !stereo CE2
  improper HZ1 HZ2 CE1 CE2  !stereo CZ

  dihedral CG  CB  CA  N
  dihedral CD1  CG  CB  CA

end





residue ACE
  group
    atom CA  type=CT charge=-0.30 end
    atom HA1 type=HA charge= 0.10 end
    atom HA2 type=HA charge= 0.10 end
    atom HA3 type=HA charge= 0.10 end
    atom C   type=C  charge= 0.48 end
    atom O   type=O  charge=-0.48 end

  bond C  CA     bond CA HA1     bond CA HA2     bond CA HA3
  bond C  O
  improper HA1 HA2 C HA3  !stereo methyl
end




presidue NTER                      ! patch as "NTER - *" to any except PRO
  modify    atom +CA           charge= 0.22 end
  group
    modify    atom +N   type=NH3 charge=-0.10 end
    delete    atom +HN                        end
    add       atom +HT1 type=HC  charge= 0.26 end
    add       atom +HT2 type=HC  charge= 0.26 end
    add       atom +HT3 type=HC  charge= 0.26 end

  add bond +HT1 +N
  add bond +HT2 +N
  add bond +HT3 +N

  add angle +HT1 +N +HT2
  add angle +HT2 +N +HT3
  add angle +HT2 +N +CA
  add angle +HT1 +N +HT3
  add angle +HT1 +N +CA
  add angle +HT3 +N +CA
  add improper +HT1 +HT2 +CA +HT3  !stereo N ???

end


presidue PROP                        ! N-terminal for PRO: "PROP - PRO"
  modify    atom +CD           charge= 0.10 end
  modify    atom +CA           charge= 0.10 end
  modify    atom +N   type=NH3 charge=-0.02 end
  add       atom +HT1 type=HC  charge= 0.26 end
  add       atom +HT2 type=HC  charge= 0.26 end

  add bond +HT1 +N
  add bond +HT2 +N

  add angle +HT1 +N +HT2
  add angle +HT2 +N +CA
  add angle +HT1 +N +CD
  add angle +HT1 +N +CA
  add angle +CD  +N +HT2
  add improper +HT1 +HT2 +CA +CD  !stereo N 
end
 

presidue CTER               ! C-terminal for all amino acids "* - CTER"
  group
    modify    atom -C           charge= 0.14 end
    delete    atom -O                        end
    add       atom -OT1 type=OC charge=-0.57 end
    add       atom -OT2 type=OC charge=-0.57 end

  add bond -C -OT1
  add bond -C -OT2

  add angle -CA  -C -OT1
  add angle -CA  -C -OT2
  add angle -OT1 -C -OT2

  add improper -C -CA -OT2 -OT1
 
end


presidue CTN                  ! C-terminal for all, CONH2 at end "* - CTN"
  group
    modify    atom -C           charge= 0.48 end
    modify    atom -O           charge=-0.48 end
    add       atom -NT type=NH2 charge=-0.52 end
    add       atom -H1 type=H   charge= 0.26 end
    add       atom -H2 type=H   charge= 0.26 end

  add bond -C  -NT
  add bond -NT -H1
  add bond -NT -H2

  add angle -CA -C  -NT
  add angle -O  -C  -NT
  add angle -CA -C  -O
  add angle -C  -NT -H1
  add angle -C  -NT -H2
  add angle -H1 -NT -H2

  add improper -C  -CA -NT -O
  add improper -C  -NT -O  -H1
  add improper -NT -H1 -H2 -C
end
 

presidue PEPT     ! PEPTide bond link, for all except the  *(-) - (+)PRO link
                  ! "*(-) - PEPT - (+)*:
  add bond -C +N

  add angle -CA -C +N
  add angle -O  -C +N
  add angle -C  +N +CA
  add angle -C  +N +HN

  add improper -O  -C  +N  +CA                     ! planar -C    fixed for DG by JK
  add improper +HN +N  -C  -CA                     ! planar +N             
  add improper -CA -C  +N  +CA                     ! planar peptide        "

end
 

presidue PEPP     ! for  ...*(-) - (+)PRO  link, same as PEPT except
                  ! replacement H by CD and improper +N +CA +CD -C
  add bond -C +N

  add angle -CA -C +N
  add angle -O  -C +N
  add angle -C  +N +CA
  add angle -C  +N +CD

  add improper -O  -C  +N  +CA                      ! planar -C
  add improper +CA +N  -C  +CD                  ! planar +N modified
  add improper -CA  -C +N +CA                      ! planar peptide

end


presidue DISU                ! disulfide bridge  ...CYS - DISU - CYS...
  group
    delete    atom 1HG               end
    modify    atom 1CB  charge= 0.20 end
    modify    atom 1SG  charge=-0.20 end
  group
    delete    atom 2HG               end
    modify    atom 2CB  charge= 0.20 end
    modify    atom 2SG  charge=-0.20 end

  add bond 1SG 2SG

  add angle 1CB 1SG 2SG
  add angle 1SG 2SG 2CB

end


presidue DISN                ! disulfide bridge  ...CYS - DISU - CYS...
                             ! w/o the actual bond
  group                       
    delete    atom 1HG               end
    modify    atom 1CB  charge= 0.20 end
    modify    atom 1SG  charge=-0.20 end
  group
    delete    atom 2HG               end
    modify    atom 2CB  charge= 0.20 end
    modify    atom 2SG  charge=-0.20 end
end


presidue LTOD                        ! change from L to D amino acid
  delete improper HA N C CB
  add    improper HA C N CB
end

presidue CISP                        ! change from trans to cis peptide bond
! use the PATCH statement:
! PATCH REFERENCE=-=()
! PATCH REFERENCE=+=()
! delete improper -C  -CA +CA +N                      
! add    improper -C  -CA +N +CA
  delete improper -CA -C  +N +CA
  add    improper -C  -CA +N +CA
  delete improper -O  -C  +N +CA
  add    improper -C  -O  +N +CA
  delete improper +HN +N  -C -CA
  add    improper +N  +HN -C -CA
end

presidue CIPP                        ! change from trans to cis proline bond
 !use the PATCH statement:
 !PATCH REFERENCE=-=()
 !PATCH REFERENCE=+=()
delete improper -CA -C  +N +CA
add    improper -C  -CA +N +CA
delete improper -O  -C  +N +CA
add    improper -C  -O  +N +CA
delete improper +CA +N  -C +CD
add    improper +CA +N  +CD -C
end


set echo=true end


parallhdg.pro

remark   file parallhdg.pro
remark   geometric energy function parameters for distance geometry and
remark   simulated annealing.

set message off echo off end

! The values of the force constants are somewhat arbitrary. The aim
! is to make ALL of them stiff compared to the weight on the NOE 
! term. The force constant for the angles is adjusted such that the
! 1-3 distance is approximately as well maintained as the 1-2 distance.
! 
! All angles around tetrahedral carbons (type CT) have been set
! to the ideal methane value, 109.5 degrees, by JK.
!
! the non-bonded parameters have been modified such that they
! give approximately the large DISMAN radii with repel=0.9,
! and the small DISMAN radii (or the DISGEO radii) with
! repel= 0.75.
!
! added planarity terms for cis bonds, VLH (7/23/92)
! added improper terms, kimpro set to 500 as a guess, VLH (7/23/92)

                                             {* set energy constants *} 
evaluate ($kbon = 1000)  ! kcal / mol-A^2
evaluate ($kang =  500)  ! kcal / mol-rad^2
evaluate ($kchi =  500)  ! kcal / mol-rad^2
evaluate ($kback = 500)
evaluate ($kssbon = 1000)
evaluate ($kssang = 500) 
evaluate ($kpla =  500)  ! kcal / mol-rad^2
evaluate ($kdih =    0)  ! kcal / mol-rad^2
evaluate ($kimpro =500)


! BONDS

 bond      H    NA                 $kbon     0.98
 bond      H    NH2                $kbon     0.98
 bond      H    NH1                $kbon     0.98
 bond      H    OH                 $kbon     0.96
 bond      H    S                  $kbon     0.96
 bond      HA   CT                 $kbon     1.08
 bond      HA   C                  $kbon     1.08
 bond      HC   NC2                $kbon     1.00
 bond      HC   NH1                $kbon     0.98
 bond      HC   NH3                $kbon     1.04
 bond      C    C                  $kbon     1.38
 bond      C    CT                 $kbon     1.53
 bond      C    N                  $kbon     1.305
 bond      C    NP                 $kbon     1.305
 bond      C    NR                 $kbon     1.305
 bond      C    NH1                $kbon     1.305
 bond      C    NH2                $kbon     1.305
 bond      C    NC2                $kbon     1.305
 bond      C    O                  $kbon     1.215
 bond      C    OC                 $kbon     1.22
 bond      C    OH                 $kbon     1.38
 bond      C    CA                 $kbon     1.400
 bond      CA   CA                 $kbon     1.400
 bond      CA   CB                 $kbon     1.404
 bond      CA   CN                 $kbon     1.400
 bond      CA   CT                 $kbon     1.510
 bond      CA   HA                 $kbon     1.080
 bond      CB   CN                 $kbon     1.419
 bond      CC   CT                 $kbon     1.504
 bond      CC   CV                 $kbon     1.375
 bond      CC   NA                 $kbon     1.385
 bond      CN   NA                 $kbon     1.380
 bond      CR   HA                 $kbon     1.080
 bond      CR   NA                 $kbon     1.343
 bond      CR   NB                 $kbon     1.3350
 bond      CT   CT                 $kbon     1.53
 bond      CT   N                  $kbon     1.49
 bond      CT   NH1                $kbon     1.49
 bond      CT   NH2                $kbon     1.49
 bond      CT   NH3                $kbon     1.49
 bond      CT   NC2                $kbon     1.49
 bond      CT   OH                 $kbon     1.42
 bond      CT   S                  $kbon     1.81
 bond      CV   HA                 $kbon     1.080
 bond      CV   NB                 $kbon     1.394
 bond      CX   CB                 $kbon     1.459
 bond      CX   CT                 $kbon     1.495
 bond      CX   CW                 $kbon     1.352
 bond      CW   HA                 $kbon     1.080
 bond      CW   NA                 $kbon     1.381
 bond      S    S                  $kssbon   2.02

! ANGLES

 angle     H    NH1  H             $kang     107.5
 angle     H    NH1  C             $kang     120.0
 angle     H    NH1  CT            $kang     120.0
 angle     H    NH2  H             $kang     120.0
 angle     H    NH2  C             $kang     120.0
 angle     H    NH2  CT            $kang     120.0
 angle     H    OH   CT            $kang     108.0
 angle     H    S    CT            $kang     108.0
 angle     H    OH   C             $kang     108.0
 angle     HC   NH3  HC            $kang     109.5
 angle     HC   NH3  CT            $kang     109.5
 angle     HC   NC2  HC            $kang     120.0
 angle     HC   NC2  C             $kang     120.0
 angle     HC   NC2  CT            $kang     107.5
 angle     HA   C    C             $kang     120.0
 angle     HA   C    NH1           $kang     120.0
 angle     HA   C    NH2           $kang     120.0
 angle     HA   C    NR            $kang     120.0
 angle     HA   C    O             $kang     120.0
 angle     HA   CR   NA            $kang     124.2     !corrected by JK
 angle     HA   CR   NB            $kang     124.2     !corrected by JK
 angle     HA   CT   HA            $kang     109.5
 angle     HA   CT   C             $kang     109.5
 angle     HA   CT   CT            $kang     109.5
 angle     HA   CT   N             $kang     109.5
 angle     HA   CT   NH1           $kang     109.5
 angle     HA   CT   NH3           $kang     109.5
 angle     HA   CT   NC2           $kang     109.5
 angle     HA   CT   OH            $kang     109.5 !corrected by JK
 angle     HA   CT   S             $kang     109.5
 angle     HA   CV   NB            $kang     125.05    !corrected by JK
 angle     HA   CW   NA            $kang     125.65    !corrected JK
 angle     C    C    C             $kang     126.5
 angle     C    C    CT            $kang     122.3
 angle     C    C    NH1           $kang     108.6
 angle     C    C    NP            $kang     109.5
 angle     C    C    NR            $kang     109.5
 angle     C    C    OH            $kang     122.3
 angle     C    CA   CA            $kang     120.000
 angle     C    CA   HA            $kang     120.0
 angle     C    CT   CT            $kang     109.5
 angle     C    CT   N             $kang     109.5
 angle     C    CT   NH1           $kang     109.5
 angle     C    CT   NH2           $kang     109.5
 angle     C    CT   NH3           $kang     109.5
 angle     C    N    CT            $kang     119.1
 angle     C    NH1  C             $kang     119.1
 angle     C    NH1  CT            $kang     120.0  !corrected by JK unq. ARG
 angle     C    NC2  CT            $kang     107.5
 angle     C    NP   C             $kang     106.0
 angle     C    NR   C             $kang     106.0
 angle     CA   C    CA            $kang     120.0
 angle     CA   C    OH            $kang     120.0
 angle     CA   CA   CA            $kang     120.0
 angle     CA   CA   CB            $kang     120.0
 angle     CA   CA   CN            $kang     120.0
 angle     CA   CA   CT            $kang     120.0
 angle     CA   CA   HA            $kang     120.000 
 angle     CA   CB   CN            $kang     118.0
 angle     CA   CN   CB            $kang     122.0
 angle     CA   CT   CT            $kang     109.5
 angle     CA   CT   HA            $kang     109.5000
 angle     CB   CA   HA            $kang     120.0
 angle     CB   CX   CT            $kang     128.6
 angle     CB   CX   CW            $kang     106.4 
 angle     CB   CN   NA            $kang     104.40
 angle     CC   CT   CT            $kang     109.5
 angle     CC   CT   HA            $kang     109.5000
 angle     CC   CV   HA            $kang     125.05    !corrected by JK
 angle     CC   CV   NB            $kang     109.9000
 angle     CC   NA   CR            $kang     107.3000
 angle     CC   NA   H             $kang     126.300
 angle     CN   CA   HA            $kang     120.00
 angle     CN   NA   CW            $kang     111.6000
 angle     CN   NA   H             $kang     123.100
 angle     CR   NA   H             $kang     126.3000
 angle     CR   NB   CV            $kang     105.3000
 angle     CT   C    N             $kang     115.7
 angle     CT   C    NH1           $kang     117.5
 angle     CT   C    NH2           $kang     120.0
 angle     CT   C    O             $kang     121.25  !corrected by JK (pept planarity)
 angle     CT   C    OH            $kang     117.5
 angle     CT   C    OC            $kang     118.0
 angle     CT   CC   CV            $kang     131.900
 angle     CT   CC   NA            $kang     122.2000
 angle     CT   CT   CT            $kang     109.5 !JK
 angle     CT   CT   N             $kang     109.5
 angle     CT   CT   NH1           $kang     109.5
 angle     CT   CT   NH2           $kang     109.5
 angle     CT   CT   NH3           $kang     109.5
 angle     CT   CT   NC2           $kang     109.5
 angle     CT   CT   OH            $kang     109.5 !corrected by JK
 angle     CT   CT   S             $kang     109.5
 angle     CT   CX   CW            $kang     125.0000
 angle     CT   N    CT            $kang     119.5 !PRO
 angle     CT   NH3  CT            $kang     109.5 !PRO N-ter
 angle     CT   S    CT            $kang     97.20
 angle     CT   S    S             $kssang   104.2
 angle     CV   CC   NA            $kang     105.900
 angle     CW   NA   H             $kang     125.300
 angle     CX   CB   CN            $kang     108.800
 angle     CX   CT   CT            $kang     109.5  
 angle     CX   CT   HA            $kang     109.5
 angle     CX   CW   HA            $kang     125.65   !corrected by JK
 angle     CX   CW   NA            $kang     108.7
 angle     N    C    O             $kang     124.5
 angle     NA   CR   NB            $kang     111.60
 angle     NH1  C    NC2           $kang     120.0  !corrected by JK
 angle     NH1  C    NR            $kang     117.0
 angle     NH1  C    O             $kang     121.25 !corrected by JK (pept planarity)
 angle     NH2  C    O             $kang     120.6
 angle     NC2  C    NC2           $kang     120.0  !corrected by JK
 angle     O    C    OH            $kang     124.5
 angle     OC   C    OC            $kang     124.0  !corrected by JK
 angle     CA   CN   NA            $kang     133.6  !trp addition
 angle     CA   CB   CX            $kang     133.2  !trp addition

! IMPROPERS

! For dihedrals and impropers, the following convention was adopted:
! All dihedral terms maintaining planarity (esp. omega) have been
! converted into impropers. The only dihedrals left are around
! rotatable bonds. 

 improper  H    X    X    C        $kpla    0    0.0
 improper  H    X    X    NH1      $kpla    0    0.0
 improper  H    X    X    NH2      $kpla    0    0.0
 improper  H    X    X    O        $kpla    0    0.0
 improper  HC   X    X    NH1      $kpla    0    0.0
 improper  HC   X    X    NC2      $kpla    0    0.0
 improper  HC   X    X    NH3      $kpla    0    0.0
 improper  HA   X    X    C        $kpla    0    0.0
 improper  C    X    X    C        $kpla    0    0.0
 improper  C    X    X    CT       $kpla    0    0.0
 improper  C    X    X    N        $kpla    0    0.0
 improper  C    X    X    NH1      $kpla    0    0.0
 improper  C    X    X    NH2      $kpla    0    0.0
 improper  C    X    X    NC2      $kpla    0    0.0
 improper  C    X    X    NR       $kpla    0    0.0
 improper  C    X    X    O        $kpla    0    0.0
 improper  C    X    X    OH       $kpla    0    0.0
 improper  C    X    X    OC       $kpla    0    0.0
 improper  CT   X    X    N        $kpla    0    0.0
 improper  CT   X    X    NH1      $kpla    0    0.0
 improper  CT   X    X    NH3      $kpla    0    0.0
 improper  CT   X    X    NC2      $kpla    0    0.0
 improper  CT   X    X    NR       $kpla    0    0.0
 improper  NH1  X    X    NH1      $kpla    0    0.0
 improper  NH1  X    X    NR       $kpla    0    0.0
 improper  NH1  CT   NC2  HC       $kpla    0    0.0    ! Arg
 improper  CT   C    NH2  H        $kpla    0    0.0    ! Asn and Gln

 improper  H    CH   C2   OH       $kimpro  0   65.0
 improper  H    CH   C2   OS       $kimpro  0   65.0

! note the way the omega planarity is defined which allows switch
! between trans and cis by a patch. 

 improper  CT   C    NH1  CT       $kback   0  180.0    ! new trans peptide bond
 improper  CT   C    N    CT       $kback   0  180.0    ! proline
 improper  O    C    NH1  CT       $kback   0    0.0    ! CO peptide planarity
 improper  O    C    N    CT       $kback   0    0.0    ! proline
 improper  H    NH1  C    CT       $kback   0    0.0    ! NH peptide planarity
 improper  C    CT   CT   NH1      $kback   0  180.0    ! trans peptide bond
 improper  C    CT   NH1  CT       $kback   0  180.0    ! cis   peptide bond
 improper  C    CT   CT   N        $kback   0  180.0    ! Pro trans peptide bond
 improper  C    CT   N    CT       $kback   0  180.0    ! Pro cis   peptide bond


! improper terms for cis CO and NH planarity, for CISP and CIPP patches

 improper   C    O    NH1  CT      $kback   0    0.0  ! cis CO
 improper   C    O    N    CT      $kback   0    0.0  ! cis CO, proline
 improper   NH1  H    C    CT      $kback   0    0.0  ! cis NH


! 65.977 degrees for the chirality restraints are from
! isolated CAs minimized with bonds and angles only --JK

 improper  HA   NH1  C    CT       $kchi    0   65.977  ! CA chirality
 improper  HA   N    C    CT       $kchi    0   65.977  ! Pro CA chirality
 improper  HA   NH3  C    CT       $kchi    0   65.977  ! N-terminal CA chirality
 improper  HA   C    NH1  CT       $kchi    0   65.977  ! D  CA chirality
 improper  HA   C    N    CT       $kchi    0   65.977  ! D  Pro CA chirality
 improper  HA   C    NH3  CT       $kchi    0   65.977  ! D  N-terminal CA chirality
 improper  HA   CT   OH   CT       $kchi    0   65.977  ! Thr CB chirality
 improper  HA   CT   CT   CT       $kchi    0   -65.977  ! val, leu, ile CB chirality

! stereospecific hydrogen impropers
 improper  HA   HA   NH1    C      $kchi   0   -70.874  ! stereo GLY CA
 improper  HA   HA   CT   HA       $kchi   0   -66.514  ! methyl
 improper  HA   HA   S    HA       $kchi   0   -66.0    ! met methyl
 improper  HC   HC   CT   HC       $kchi   0   -66.0    ! amine for lys & N terminus
 improper  HC   HC   CT   CT       $kchi   0   -70.874  ! PRO N-terminus
 improper  HA   HA   CT   CT       $kchi   0   -70.874  ! methylene
 improper  HA   HA   CT   CA       $kchi   0   -70.874  ! methylene phe 
 improper  HA   HA   CT   CX       $kchi   0   -70.874  ! methylene trp
 improper  HA   HA   CT   CC       $kchi   0   -70.874  ! methylene his
 improper  HA   HA   CT   C        $kchi   0   -70.874  ! methylene glu, asp
 improper  HA   HA   C    NH1      $kchi   0   -70.874  ! methylene gly
 improper  HA   HA   CT   NH1      $kchi   0   -70.874  ! methylene arg
 improper  HA   HA   CT   NH3      $kchi   0   -70.874  ! methylene lys
 improper  HA   HA   CT   N        $kchi   0   -70.874  ! methylene pro
 improper  HA   HA   CT   S        $kchi   0   -73.230  ! methylene cys, met
 improper  HA   HA   CT   OH       $kchi   0   -71.884  ! methylene ser


! hold rings flat (from parallhgeo)
! trp
 improper   CB   CN   CA   CA      $kpla    0    0.0
 improper   CN   CA   CA   CA      $kpla    0    0.0
 improper   CA   CA   CA   CA      $kpla    0    0.0
 improper   CA   CA   CA   CB      $kpla    0    0.0
 improper   CA   CA   CB   CN      $kpla    0    0.0
 improper   CA   CB   CN   CA      $kpla    0    0.0
 improper   CW   NA   CN   CA      $kpla    0  180.0
 improper   CW   CX   CB   CA      $kpla    0  180.0
 improper   NA   CN   CA   CA      $kpla    0  180.0
 improper   NA   CN   CB   CA      $kpla    0  180.0
 improper   CX   CB   CA   CA      $kpla    0  180.0
 improper   CX   CB   CN   CA      $kpla    0  180.0
 improper   HA   CA   CA   CA      $kpla    0  180.0
 improper   H    NA   CN   CB      $kpla    0  180.0
 improper   HA   CW   NA   CN      $kpla    0  180.0
 improper   CT   CX   CB   CN      $kpla    0  180.0
!phe 
 improper   CT   CA   CA   CA      $kpla    0  180.0
!tyr
 improper   OH   C    CA   CA      $kpla    0  180.0
 improper   HA   CA   CA   C       $kpla    0  180.0
 improper   HA   CA   C    CA      $kpla    0  180.0
 
! improper   CA   C    CA   HA      $kpla    0    0.0
 improper   CA   CA   C    CA      $kpla    0    0.0
 improper   CA   CA   C    HA      $kpla    0    0.0
 improper   CA   CA   CA   C       $kpla    0    0.0
 improper   CA   CA   CB   HA      $kpla    0    0.0
 improper   CA   CA   CN   CA      $kpla    0    0.0
 improper   CA   CB   CA   CA      $kpla    0    0.0
 improper   CA   CN   CA   HA      $kpla    0    0.0
 improper   CB   CX   CN   CA      $kpla    0    0.0
 improper   CC   CT   NA   CV      $kpla    0    0.0
 improper   CC   NA   CR   NB      $kpla    0    0.0
 improper   CN   CB   CA   NA      $kpla    0    0.0
 improper   CN   CB   CX   CW      $kpla    0    0.0
 improper   CN   NA   CW   CX      $kpla    0    0.0
 improper   CR   NA   NB   HA      $kpla    0    0.0
 improper   CR   NB   CV   CC      $kpla    0    0.0
 improper   CV   CC   NA   CR      $kpla    0    0.0
 improper   CV   NB   CC   HA      $kpla    0    0.0
 improper   CW   CX   NA   HA      $kpla    0    0.0
 improper   CW   NA   CN   CB      $kpla    0    0.0
 improper   CX   CW   CB   CT      $kpla    0    0.0
 improper   NA   CN   CB   CX      $kpla    0    0.0
 improper   NA   CR   CC   H       $kpla    0    0.0
 improper   NA   CR   NB   CV      $kpla    0    0.0
 improper   NA   CW   CN   H       $kpla    0    0.0
 improper   NA   CW   CX   CB      $kpla    0    0.0
 improper   NB   CV   CC   NA      $kpla    0    0.0


! DIHEDRALS

 dihedral  CA   CA   CT   CT       $kdih    3    0.0
 dihedral  CW   CX   CT   CT       $kdih    3    0.0
 dihedral  NA   CC   CT   CT       $kdih    3    0.0
 dihedral  X    NH1  CT   X        $kdih    3    0.0  ! chi1 - chi4
 dihedral  X    CT   CT   X        $kdih    3    0.0  ! chi1 - chi4
 dihedral  X    C    CT   X        $kdih    3    0.0  ! chi1 - chi4
 dihedral  X    S    CT   X        $kdih    3    0.0  ! chi1 - chi4

! the non-bonded parameters are approximately the same as 
! DISMAN's large radii for repel=0.9, and as DISMAN's small
! radii for repel=0.75. (ECEPP2) 
! the epsilon values are generally not used (and should not be) 
! with this force field
! the radius is sigma*2^(-5/6)
! 
!                   eps     sigma       eps(1:4) sigma(1:4)  repel:  1.0     0.9     0.8     0.75
!                                                                                radii
 nonbonded  C       0.0903   3.3409      0.0903   3.3409   !         1.875   1.688   1.5     1.406 
 NONBonded  CA      0.120    3.3409      0.120    3.3409
 NONBonded  CB      0.145    3.3409      0.145    3.3409
 NONBonded  CC      0.145    3.3409      0.145    3.3409
 NONBonded  CN      0.145    3.3409      0.145    3.3409
 NONBonded  CR      0.1200   3.3409      0.1200   3.3409
 nonbonded  CT      0.0903   3.3409      0.0903   3.3409
 NONBonded  CV      0.1200   3.3409      0.1200   3.3409
 NONBonded  CW      0.1200   3.3409      0.1200   3.3409
 NONBonded  CX      0.1450   3.3409      0.1450   3.3409
 nonbonded  H       0.0498   2.2272      0.0498   2.2272   !         1.250   1.125   1.0     0.9375
 nonbonded  HA      0.0045   2.2272      0.0045   2.2272
 nonbonded  HC      0.0498   2.2272      0.0498   2.2272
 nonbonded  N       0.1592   3.0068      0.1592   3.0068   !         1.688   1.519   1.350   1.266
 NONBonded  NA      0.1592   3.0068      0.1592   3.0068
 NONBonded  NB      0.1592   3.0068      0.1592   3.0068
 nonbonded  NC2     0.1592   3.0068      0.1592   3.0068
 nonbonded  NH1     0.1592   3.0068      0.1592   3.0068
 nonbonded  NH2     0.1592   3.0068      0.1592   3.0068
 nonbonded  NH3     0.1592   3.0068      0.1592   3.0068
 nonbonded  O       0.2342   2.7755      0.2342   3.0068   !         1.688   1.519   1.350   1.266
 nonbonded  OC      1.0244   2.7755      1.0244   3.0068
 nonbonded  OH      0.2342   2.7755      0.2342   3.0068
 nonbonded  S       0.0239   3.7458      0.0239   3.5300   !         2.102   1.892   1.682   1.577

! the following nbfixes allow hydrogen bonding 
! the distance used is (2A/B)^(1/6)*repel                                    distances
!                         A    B   A1-4  B1-4
 nbfix      H     NB    44.2  1.0  44.2  1.0               !         2.111   1.900   1.689   1.583
 nbfix      H     O     44.2  1.0  44.2  1.0 
 nbfix      H     OC    44.2  1.0  44.2  1.0 
 nbfix      H     OH    44.2  1.0  44.2  1.0 
 nbfix      HC    NB    44.2  1.0  44.2  1.0 
 nbfix      HC    O     44.2  1.0  44.2  1.0 
 nbfix      HC    OC    44.2  1.0  44.2  1.0 
 nbfix      HC    OH    44.2  1.0  44.2  1.0 

set message on echo on end


 
tm4.psf

PSF 

       5 !NTITLE
 REMARKS FILENAME="tm4.psf"                                                                                                         
 REMARKS   file parallhdg.pro                                                                                                       
 REMARKS   geometric energy function parameters for distance geometry and                                                           
 REMARKS   simulated annealing.                                                                                                     
 REMARKS DATE:07-Jun-95  11:29:30       created by user: dpm                                                                   

     667 !NATOM
       1      1    GLU  CA   CT     0.220000       12.0110           0
       2      1    GLU  HA   HA     0.100000       1.00800           0
       3      1    GLU  CB   CT    -0.200000       12.0110           0
       4      1    GLU  HB1  HA     0.100000       1.00800           0
       5      1    GLU  HB2  HA     0.100000       1.00800           0
       6      1    GLU  CG   CT    -0.450000       12.0110           0
       7      1    GLU  HG1  HA     0.100000       1.00800           0
       8      1    GLU  HG2  HA     0.100000       1.00800           0
       9      1    GLU  CD   C      0.490000       12.0110           0
      10      1    GLU  OE1  OC    -0.620000       15.9990           0
      11      1    GLU  OE2  OC    -0.620000       15.9990           0
      12      1    GLU  C    C      0.480000       12.0110           0
      13      1    GLU  O    O     -0.480000       15.9990           0
      14      1    GLU  N    NH3   -0.100000       14.0070           0
      15      1    GLU  HT1  HC     0.260000       1.00800           0
      16      1    GLU  HT2  HC     0.260000       1.00800           0
      17      1    GLU  HT3  HC     0.260000       1.00800           0
      18      2    PRO  N    N     -0.360000       14.0070           0
      19      2    PRO  CA   CT     0.000000E+00   12.0110           0
      20      2    PRO  HA   HA     0.100000       1.00800           0
      21      2    PRO  CB   CT    -0.200000       12.0110           0
      22      2    PRO  HB1  HA     0.100000       1.00800           0
      23      2    PRO  HB2  HA     0.100000       1.00800           0
      24      2    PRO  CG   CT    -0.200000       12.0110           0
      25      2    PRO  HG1  HA     0.100000       1.00800           0
      26      2    PRO  HG2  HA     0.100000       1.00800           0
      27      2    PRO  CD   CT     0.600000E-01   12.0110           0
      28      2    PRO  HD2  HA     0.100000       1.00800           0
      29      2    PRO  HD1  HA     0.100000       1.00800           0
      30      2    PRO  C    C      0.480000       12.0110           0
      31      2    PRO  O    O     -0.480000       15.9990           0
      32      3    VAL  N    NH1   -0.360000       14.0070           0
      33      3    VAL  HN   H      0.260000       1.00800           0
      34      3    VAL  CA   CT     0.000000E+00   12.0110           0
      35      3    VAL  HA   HA     0.100000       1.00800           0
      36      3    VAL  CB   CT    -0.100000       12.0110           0
      37      3    VAL  HB   HA     0.100000       1.00800           0
      38      3    VAL  CG1  CT    -0.300000       12.0110           0
      39      3    VAL  HG11 HA     0.100000       1.00800           0
      40      3    VAL  HG12 HA     0.100000       1.00800           0
      41      3    VAL  HG13 HA     0.100000       1.00800           0
      42      3    VAL  CG2  CT    -0.300000       12.0110           0
      43      3    VAL  HG21 HA     0.100000       1.00800           0
      44      3    VAL  HG22 HA     0.100000       1.00800           0
      45      3    VAL  HG23 HA     0.100000       1.00800           0
      46      3    VAL  C    C      0.480000       12.0110           0
      47      3    VAL  O    O     -0.480000       15.9990           0
      48      4    ASP  N    NH1   -0.360000       14.0070           0
      49      4    ASP  HN   H      0.260000       1.00800           0
      50      4    ASP  CA   CT     0.000000E+00   12.0110           0
      51      4    ASP  HA   HA     0.100000       1.00800           0
      52      4    ASP  CB   CT    -0.450000       12.0110           0
      53      4    ASP  HB1  HA     0.100000       1.00800           0
      54      4    ASP  HB2  HA     0.100000       1.00800           0
      55      4    ASP  CG   C      0.490000       12.0110           0
      56      4    ASP  OD1  OC    -0.620000       15.9990           0
      57      4    ASP  OD2  OC    -0.620000       15.9990           0
      58      4    ASP  C    C      0.480000       12.0110           0
      59      4    ASP  O    O     -0.480000       15.9990           0
      60      5    PRO  N    N     -0.360000       14.0070           0
      61      5    PRO  CA   CT     0.000000E+00   12.0110           0
      62      5    PRO  HA   HA     0.100000       1.00800           0
      63      5    PRO  CB   CT    -0.200000       12.0110           0
      64      5    PRO  HB1  HA     0.100000       1.00800           0
      65      5    PRO  HB2  HA     0.100000       1.00800           0
      66      5    PRO  CG   CT    -0.200000       12.0110           0
      67      5    PRO  HG1  HA     0.100000       1.00800           0
      68      5    PRO  HG2  HA     0.100000       1.00800           0
      69      5    PRO  CD   CT     0.600000E-01   12.0110           0
      70      5    PRO  HD2  HA     0.100000       1.00800           0
      71      5    PRO  HD1  HA     0.100000       1.00800           0
      72      5    PRO  C    C      0.480000       12.0110           0
      73      5    PRO  O    O     -0.480000       15.9990           0
      74      6    CYS  N    NH1   -0.360000       14.0070           0
      75      6    CYS  HN   H      0.260000       1.00800           0
      76      6    CYS  CA   CT     0.000000E+00   12.0110           0
      77      6    CYS  HA   HA     0.100000       1.00800           0
      78      6    CYS  HB1  HA     0.100000       1.00800           0
      79      6    CYS  HB2  HA     0.100000       1.00800           0
      80      6    CYS  C    C      0.480000       12.0110           0
      81      6    CYS  O    O     -0.480000       15.9990           0
      82      6    CYS  CB   CT     0.200000       12.0110           0
      83      6    CYS  SG   S     -0.200000       32.0600           0
      84      7    PHE  N    NH1   -0.360000       14.0070           0
      85      7    PHE  HN   H      0.260000       1.00800           0
      86      7    PHE  CA   CT     0.000000E+00   12.0110           0
      87      7    PHE  HA   HA     0.100000       1.00800           0
      88      7    PHE  CB   CT    -0.160000       12.0110           0
      89      7    PHE  HB1  HA     0.100000       1.00800           0
      90      7    PHE  HB2  HA     0.100000       1.00800           0
      91      7    PHE  CG   CA     0.300000E-01   12.0110           0
      92      7    PHE  CD1  CA    -0.160000       12.0110           0
      93      7    PHE  HD1  HA     0.140000       1.00800           0
      94      7    PHE  CD2  CA    -0.160000       12.0110           0
      95      7    PHE  HD2  HA     0.140000       1.00800           0
      96      7    PHE  CE1  CA    -0.150000       12.0110           0
      97      7    PHE  HE1  HA     0.140000       1.00800           0
      98      7    PHE  CE2  CA    -0.150000       12.0110           0
      99      7    PHE  HE2  HA     0.140000       1.00800           0
     100      7    PHE  CZ   CA    -0.150000       12.0110           0
     101      7    PHE  HZ   HA     0.140000       1.00800           0
     102      7    PHE  C    C      0.480000       12.0110           0
     103      7    PHE  O    O     -0.480000       15.9990           0
     104      8    ARG  N    NH1   -0.360000       14.0070           0
     105      8    ARG  HN   H      0.260000       1.00800           0
     106      8    ARG  CA   CT     0.000000E+00   12.0110           0
     107      8    ARG  HA   HA     0.100000       1.00800           0
     108      8    ARG  CB   CT    -0.200000       12.0110           0
     109      8    ARG  HB1  HA     0.100000       1.00800           0
     110      8    ARG  HB2  HA     0.100000       1.00800           0
     111      8    ARG  CG   CT    -0.200000       12.0110           0
     112      8    ARG  HG1  HA     0.100000       1.00800           0
     113      8    ARG  HG2  HA     0.100000       1.00800           0
     114      8    ARG  CD   CT    -0.100000       12.0110           0
     115      8    ARG  HD1  HA     0.150000       1.00800           0
     116      8    ARG  HD2  HA     0.150000       1.00800           0
     117      8    ARG  NE   NH1   -0.600000       14.0070           0
     118      8    ARG  HE   H      0.400000       1.00800           0
     119      8    ARG  CZ   C      0.600000       12.0110           0
     120      8    ARG  NH1  NC2   -0.600000       14.0070           0
     121      8    ARG  HH11 HC     0.400000       1.00800           0
     122      8    ARG  HH12 HC     0.400000       1.00800           0
     123      8    ARG  NH2  NC2   -0.600000       14.0070           0
     124      8    ARG  HH21 HC     0.400000       1.00800           0
     125      8    ARG  HH22 HC     0.400000       1.00800           0
     126      8    ARG  C    C      0.480000       12.0110           0
     127      8    ARG  O    O     -0.480000       15.9990           0
     128      9    ALA  N    NH1   -0.360000       14.0070           0
     129      9    ALA  HN   H      0.260000       1.00800           0
     130      9    ALA  CA   CT     0.000000E+00   12.0110           0
     131      9    ALA  HA   HA     0.100000       1.00800           0
     132      9    ALA  CB   CT    -0.300000       12.0110           0
     133      9    ALA  HB1  HA     0.100000       1.00800           0
     134      9    ALA  HB2  HA     0.100000       1.00800           0
     135      9    ALA  HB3  HA     0.100000       1.00800           0
     136      9    ALA  C    C      0.480000       12.0110           0
     137      9    ALA  O    O     -0.480000       15.9990           0
     138      10   ASN  N    NH1   -0.360000       14.0070           0
     139      10   ASN  HN   H      0.260000       1.00800           0
     140      10   ASN  CA   CT     0.000000E+00   12.0110           0
     141      10   ASN  HA   HA     0.100000       1.00800           0
     142      10   ASN  CB   CT    -0.200000       12.0110           0
     143      10   ASN  HB1  HA     0.100000       1.00800           0
     144      10   ASN  HB2  HA     0.100000       1.00800           0
     145      10   ASN  CG   C      0.480000       12.0110           0
     146      10   ASN  OD1  O     -0.480000       15.9990           0
     147      10   ASN  ND2  NH2   -0.520000       14.0070           0
     148      10   ASN  HD21 H      0.260000       1.00800           0
     149      10   ASN  HD22 H      0.260000       1.00800           0
     150      10   ASN  C    C      0.480000       12.0110           0
     151      10   ASN  O    O     -0.480000       15.9990           0
     152      11   CYS  N    NH1   -0.360000       14.0070           0
     153      11   CYS  HN   H      0.260000       1.00800           0
     154      11   CYS  CA   CT     0.000000E+00   12.0110           0
     155      11   CYS  HA   HA     0.100000       1.00800           0
     156      11   CYS  HB1  HA     0.100000       1.00800           0
     157      11   CYS  HB2  HA     0.100000       1.00800           0
     158      11   CYS  C    C      0.480000       12.0110           0
     159      11   CYS  O    O     -0.480000       15.9990           0
     160      11   CYS  CB   CT     0.200000       12.0110           0
     161      11   CYS  SG   S     -0.200000       32.0600           0
     162      12   GLU  N    NH1   -0.360000       14.0070           0
     163      12   GLU  HN   H      0.260000       1.00800           0
     164      12   GLU  CA   CT     0.000000E+00   12.0110           0
     165      12   GLU  HA   HA     0.100000       1.00800           0
     166      12   GLU  CB   CT    -0.200000       12.0110           0
     167      12   GLU  HB1  HA     0.100000       1.00800           0
     168      12   GLU  HB2  HA     0.100000       1.00800           0
     169      12   GLU  CG   CT    -0.450000       12.0110           0
     170      12   GLU  HG1  HA     0.100000       1.00800           0
     171      12   GLU  HG2  HA     0.100000       1.00800           0
     172      12   GLU  CD   C      0.490000       12.0110           0
     173      12   GLU  OE1  OC    -0.620000       15.9990           0
     174      12   GLU  OE2  OC    -0.620000       15.9990           0
     175      12   GLU  C    C      0.480000       12.0110           0
     176      12   GLU  O    O     -0.480000       15.9990           0
     177      13   TYR  N    NH1   -0.360000       14.0070           0
     178      13   TYR  HN   H      0.260000       1.00800           0
     179      13   TYR  CA   CT     0.000000E+00   12.0110           0
     180      13   TYR  HA   HA     0.100000       1.00800           0
     181      13   TYR  CB   CT    -0.200000       12.0110           0
     182      13   TYR  HB1  HA     0.100000       1.00800           0
     183      13   TYR  HB2  HA     0.100000       1.00800           0
     184      13   TYR  CG   CA     0.000000E+00   12.0110           0
     185      13   TYR  CD1  CA    -0.140000       12.0110           0
     186      13   TYR  HD1  HA     0.140000       1.00800           0
     187      13   TYR  CD2  CA    -0.140000       12.0110           0
     188      13   TYR  HD2  HA     0.140000       1.00800           0
     189      13   TYR  CE1  CA    -0.140000       12.0110           0
     190      13   TYR  HE1  HA     0.140000       1.00800           0
     191      13   TYR  CE2  CA    -0.140000       12.0110           0
     192      13   TYR  HE2  HA     0.140000       1.00800           0
     193      13   TYR  CZ   C      0.200000       12.0110           0
     194      13   TYR  OH   OH    -0.600000       15.9990           0
     195      13   TYR  HH   H      0.400000       1.00800           0
     196      13   TYR  C    C      0.480000       12.0110           0
     197      13   TYR  O    O     -0.480000       15.9990           0
     198      14   GLN  N    NH1   -0.360000       14.0070           0
     199      14   GLN  HN   H      0.260000       1.00800           0
     200      14   GLN  CA   CT     0.000000E+00   12.0110           0
     201      14   GLN  HA   HA     0.100000       1.00800           0
     202      14   GLN  CB   CT    -0.200000       12.0110           0
     203      14   GLN  HB1  HA     0.100000       1.00800           0
     204      14   GLN  HB2  HA     0.100000       1.00800           0
     205      14   GLN  CG   CT    -0.200000       12.0110           0
     206      14   GLN  HG1  HA     0.100000       1.00800           0
     207      14   GLN  HG2  HA     0.100000       1.00800           0
     208      14   GLN  CD   C      0.480000       12.0110           0
     209      14   GLN  OE1  O     -0.480000       15.9990           0
     210      14   GLN  NE2  NH2   -0.520000       14.0070           0
     211      14   GLN  HE21 H      0.260000       1.00800           0
     212      14   GLN  HE22 H      0.260000       1.00800           0
     213      14   GLN  C    C      0.480000       12.0110           0
     214      14   GLN  O    O     -0.480000       15.9990           0
     215      15   CYS  N    NH1   -0.360000       14.0070           0
     216      15   CYS  HN   H      0.260000       1.00800           0
     217      15   CYS  CA   CT     0.000000E+00   12.0110           0
     218      15   CYS  HA   HA     0.100000       1.00800           0
     219      15   CYS  HB1  HA     0.100000       1.00800           0
     220      15   CYS  HB2  HA     0.100000       1.00800           0
     221      15   CYS  C    C      0.480000       12.0110           0
     222      15   CYS  O    O     -0.480000       15.9990           0
     223      15   CYS  CB   CT     0.200000       12.0110           0
     224      15   CYS  SG   S     -0.200000       32.0600           0
     225      16   GLN  N    NH1   -0.360000       14.0070           0
     226      16   GLN  HN   H      0.260000       1.00800           0
     227      16   GLN  CA   CT     0.000000E+00   12.0110           0
     228      16   GLN  HA   HA     0.100000       1.00800           0
     229      16   GLN  CB   CT    -0.200000       12.0110           0
     230      16   GLN  HB1  HA     0.100000       1.00800           0
     231      16   GLN  HB2  HA     0.100000       1.00800           0
     232      16   GLN  CG   CT    -0.200000       12.0110           0
     233      16   GLN  HG1  HA     0.100000       1.00800           0
     234      16   GLN  HG2  HA     0.100000       1.00800           0
     235      16   GLN  CD   C      0.480000       12.0110           0
     236      16   GLN  OE1  O     -0.480000       15.9990           0
     237      16   GLN  NE2  NH2   -0.520000       14.0070           0
     238      16   GLN  HE21 H      0.260000       1.00800           0
     239      16   GLN  HE22 H      0.260000       1.00800           0
     240      16   GLN  C    C      0.480000       12.0110           0
     241      16   GLN  O    O     -0.480000       15.9990           0
     242      17   PRO  N    N     -0.360000       14.0070           0
     243      17   PRO  CA   CT     0.000000E+00   12.0110           0
     244      17   PRO  HA   HA     0.100000       1.00800           0
     245      17   PRO  CB   CT    -0.200000       12.0110           0
     246      17   PRO  HB1  HA     0.100000       1.00800           0
     247      17   PRO  HB2  HA     0.100000       1.00800           0
     248      17   PRO  CG   CT    -0.200000       12.0110           0
     249      17   PRO  HG1  HA     0.100000       1.00800           0
     250      17   PRO  HG2  HA     0.100000       1.00800           0
     251      17   PRO  CD   CT     0.600000E-01   12.0110           0
     252      17   PRO  HD2  HA     0.100000       1.00800           0
     253      17   PRO  HD1  HA     0.100000       1.00800           0
     254      17   PRO  C    C      0.480000       12.0110           0
     255      17   PRO  O    O     -0.480000       15.9990           0
     256      18   LEU  N    NH1   -0.360000       14.0070           0
     257      18   LEU  HN   H      0.260000       1.00800           0
     258      18   LEU  CA   CT     0.000000E+00   12.0110           0
     259      18   LEU  HA   HA     0.100000       1.00800           0
     260      18   LEU  CB   CT    -0.200000       12.0110           0
     261      18   LEU  HB1  HA     0.100000       1.00800           0
     262      18   LEU  HB2  HA     0.100000       1.00800           0
     263      18   LEU  CG   CT    -0.100000       12.0110           0
     264      18   LEU  HG   HA     0.100000       1.00800           0
     265      18   LEU  CD1  CT    -0.300000       12.0110           0
     266      18   LEU  HD11 HA     0.100000       1.00800           0
     267      18   LEU  HD12 HA     0.100000       1.00800           0
     268      18   LEU  HD13 HA     0.100000       1.00800           0
     269      18   LEU  CD2  CT    -0.300000       12.0110           0
     270      18   LEU  HD21 HA     0.100000       1.00800           0
     271      18   LEU  HD22 HA     0.100000       1.00800           0
     272      18   LEU  HD23 HA     0.100000       1.00800           0
     273      18   LEU  C    C      0.480000       12.0110           0
     274      18   LEU  O    O     -0.480000       15.9990           0
     275      19   ASN  N    NH1   -0.360000       14.0070           0
     276      19   ASN  HN   H      0.260000       1.00800           0
     277      19   ASN  CA   CT     0.000000E+00   12.0110           0
     278      19   ASN  HA   HA     0.100000       1.00800           0
     279      19   ASN  CB   CT    -0.200000       12.0110           0
     280      19   ASN  HB1  HA     0.100000       1.00800           0
     281      19   ASN  HB2  HA     0.100000       1.00800           0
     282      19   ASN  CG   C      0.480000       12.0110           0
     283      19   ASN  OD1  O     -0.480000       15.9990           0
     284      19   ASN  ND2  NH2   -0.520000       14.0070           0
     285      19   ASN  HD21 H      0.260000       1.00800           0
     286      19   ASN  HD22 H      0.260000       1.00800           0
     287      19   ASN  C    C      0.480000       12.0110           0
     288      19   ASN  O    O     -0.480000       15.9990           0
     289      20   GLN  N    NH1   -0.360000       14.0070           0
     290      20   GLN  HN   H      0.260000       1.00800           0
     291      20   GLN  CA   CT     0.000000E+00   12.0110           0
     292      20   GLN  HA   HA     0.100000       1.00800           0
     293      20   GLN  CB   CT    -0.200000       12.0110           0
     294      20   GLN  HB1  HA     0.100000       1.00800           0
     295      20   GLN  HB2  HA     0.100000       1.00800           0
     296      20   GLN  CG   CT    -0.200000       12.0110           0
     297      20   GLN  HG1  HA     0.100000       1.00800           0
     298      20   GLN  HG2  HA     0.100000       1.00800           0
     299      20   GLN  CD   C      0.480000       12.0110           0
     300      20   GLN  OE1  O     -0.480000       15.9990           0
     301      20   GLN  NE2  NH2   -0.520000       14.0070           0
     302      20   GLN  HE21 H      0.260000       1.00800           0
     303      20   GLN  HE22 H      0.260000       1.00800           0
     304      20   GLN  C    C      0.480000       12.0110           0
     305      20   GLN  O    O     -0.480000       15.9990           0
     306      21   THR  N    NH1   -0.360000       14.0070           0
     307      21   THR  HN   H      0.260000       1.00800           0
     308      21   THR  CA   CT     0.000000E+00   12.0110           0
     309      21   THR  HA   HA     0.100000       1.00800           0
     310      21   THR  CB   CT     0.180000       12.0110           0
     311      21   THR  HB   HA     0.100000       1.00800           0
     312      21   THR  OG1  OH    -0.680000       15.9990           0
     313      21   THR  HG1  H      0.400000       1.00800           0
     314      21   THR  CG2  CT    -0.300000       12.0110           0
     315      21   THR  HG21 HA     0.100000       1.00800           0
     316      21   THR  HG22 HA     0.100000       1.00800           0
     317      21   THR  HG23 HA     0.100000       1.00800           0
     318      21   THR  C    C      0.480000       12.0110           0
     319      21   THR  O    O     -0.480000       15.9990           0
     320      22   SER  N    NH1   -0.360000       14.0070           0
     321      22   SER  HN   H      0.260000       1.00800           0
     322      22   SER  CA   CT     0.000000E+00   12.0110           0
     323      22   SER  HA   HA     0.100000       1.00800           0
     324      22   SER  CB   CT     0.800000E-01   12.0110           0
     325      22   SER  HB1  HA     0.100000       1.00800           0
     326      22   SER  HB2  HA     0.100000       1.00800           0
     327      22   SER  OG   OH    -0.680000       15.9990           0
     328      22   SER  HG   H      0.400000       1.00800           0
     329      22   SER  C    C      0.480000       12.0110           0
     330      22   SER  O    O     -0.480000       15.9990           0
     331      23   TYR  N    NH1   -0.360000       14.0070           0
     332      23   TYR  HN   H      0.260000       1.00800           0
     333      23   TYR  CA   CT     0.000000E+00   12.0110           0
     334      23   TYR  HA   HA     0.100000       1.00800           0
     335      23   TYR  CB   CT    -0.200000       12.0110           0
     336      23   TYR  HB1  HA     0.100000       1.00800           0
     337      23   TYR  HB2  HA     0.100000       1.00800           0
     338      23   TYR  CG   CA     0.000000E+00   12.0110           0
     339      23   TYR  CD1  CA    -0.140000       12.0110           0
     340      23   TYR  HD1  HA     0.140000       1.00800           0
     341      23   TYR  CD2  CA    -0.140000       12.0110           0
     342      23   TYR  HD2  HA     0.140000       1.00800           0
     343      23   TYR  CE1  CA    -0.140000       12.0110           0
     344      23   TYR  HE1  HA     0.140000       1.00800           0
     345      23   TYR  CE2  CA    -0.140000       12.0110           0
     346      23   TYR  HE2  HA     0.140000       1.00800           0
     347      23   TYR  CZ   C      0.200000       12.0110           0
     348      23   TYR  OH   OH    -0.600000       15.9990           0
     349      23   TYR  HH   H      0.400000       1.00800           0
     350      23   TYR  C    C      0.480000       12.0110           0
     351      23   TYR  O    O     -0.480000       15.9990           0
     352      24   LEU  N    NH1   -0.360000       14.0070           0
     353      24   LEU  HN   H      0.260000       1.00800           0
     354      24   LEU  CA   CT     0.000000E+00   12.0110           0
     355      24   LEU  HA   HA     0.100000       1.00800           0
     356      24   LEU  CB   CT    -0.200000       12.0110           0
     357      24   LEU  HB1  HA     0.100000       1.00800           0
     358      24   LEU  HB2  HA     0.100000       1.00800           0
     359      24   LEU  CG   CT    -0.100000       12.0110           0
     360      24   LEU  HG   HA     0.100000       1.00800           0
     361      24   LEU  CD1  CT    -0.300000       12.0110           0
     362      24   LEU  HD11 HA     0.100000       1.00800           0
     363      24   LEU  HD12 HA     0.100000       1.00800           0
     364      24   LEU  HD13 HA     0.100000       1.00800           0
     365      24   LEU  CD2  CT    -0.300000       12.0110           0
     366      24   LEU  HD21 HA     0.100000       1.00800           0
     367      24   LEU  HD22 HA     0.100000       1.00800           0
     368      24   LEU  HD23 HA     0.100000       1.00800           0
     369      24   LEU  C    C      0.480000       12.0110           0
     370      24   LEU  O    O     -0.480000       15.9990           0
     371      25   CYS  N    NH1   -0.360000       14.0070           0
     372      25   CYS  HN   H      0.260000       1.00800           0
     373      25   CYS  CA   CT     0.000000E+00   12.0110           0
     374      25   CYS  HA   HA     0.100000       1.00800           0
     375      25   CYS  HB1  HA     0.100000       1.00800           0
     376      25   CYS  HB2  HA     0.100000       1.00800           0
     377      25   CYS  C    C      0.480000       12.0110           0
     378      25   CYS  O    O     -0.480000       15.9990           0
     379      25   CYS  CB   CT     0.200000       12.0110           0
     380      25   CYS  SG   S     -0.200000       32.0600           0
     381      26   VAL  N    NH1   -0.360000       14.0070           0
     382      26   VAL  HN   H      0.260000       1.00800           0
     383      26   VAL  CA   CT     0.000000E+00   12.0110           0
     384      26   VAL  HA   HA     0.100000       1.00800           0
     385      26   VAL  CB   CT    -0.100000       12.0110           0
     386      26   VAL  HB   HA     0.100000       1.00800           0
     387      26   VAL  CG1  CT    -0.300000       12.0110           0
     388      26   VAL  HG11 HA     0.100000       1.00800           0
     389      26   VAL  HG12 HA     0.100000       1.00800           0
     390      26   VAL  HG13 HA     0.100000       1.00800           0
     391      26   VAL  CG2  CT    -0.300000       12.0110           0
     392      26   VAL  HG21 HA     0.100000       1.00800           0
     393      26   VAL  HG22 HA     0.100000       1.00800           0
     394      26   VAL  HG23 HA     0.100000       1.00800           0
     395      26   VAL  C    C      0.480000       12.0110           0
     396      26   VAL  O    O     -0.480000       15.9990           0
     397      27   CYS  N    NH1   -0.360000       14.0070           0
     398      27   CYS  HN   H      0.260000       1.00800           0
     399      27   CYS  CA   CT     0.000000E+00   12.0110           0
     400      27   CYS  HA   HA     0.100000       1.00800           0
     401      27   CYS  HB1  HA     0.100000       1.00800           0
     402      27   CYS  HB2  HA     0.100000       1.00800           0
     403      27   CYS  C    C      0.480000       12.0110           0
     404      27   CYS  O    O     -0.480000       15.9990           0
     405      27   CYS  CB   CT     0.200000       12.0110           0
     406      27   CYS  SG   S     -0.200000       32.0600           0
     407      28   ALA  N    NH1   -0.360000       14.0070           0
     408      28   ALA  HN   H      0.260000       1.00800           0
     409      28   ALA  CA   CT     0.000000E+00   12.0110           0
     410      28   ALA  HA   HA     0.100000       1.00800           0
     411      28   ALA  CB   CT    -0.300000       12.0110           0
     412      28   ALA  HB1  HA     0.100000       1.00800           0
     413      28   ALA  HB2  HA     0.100000       1.00800           0
     414      28   ALA  HB3  HA     0.100000       1.00800           0
     415      28   ALA  C    C      0.480000       12.0110           0
     416      28   ALA  O    O     -0.480000       15.9990           0
     417      29   GLU  N    NH1   -0.360000       14.0070           0
     418      29   GLU  HN   H      0.260000       1.00800           0
     419      29   GLU  CA   CT     0.000000E+00   12.0110           0
     420      29   GLU  HA   HA     0.100000       1.00800           0
     421      29   GLU  CB   CT    -0.200000       12.0110           0
     422      29   GLU  HB1  HA     0.100000       1.00800           0
     423      29   GLU  HB2  HA     0.100000       1.00800           0
     424      29   GLU  CG   CT    -0.450000       12.0110           0
     425      29   GLU  HG1  HA     0.100000       1.00800           0
     426      29   GLU  HG2  HA     0.100000       1.00800           0
     427      29   GLU  CD   C      0.490000       12.0110           0
     428      29   GLU  OE1  OC    -0.620000       15.9990           0
     429      29   GLU  OE2  OC    -0.620000       15.9990           0
     430      29   GLU  C    C      0.480000       12.0110           0
     431      29   GLU  O    O     -0.480000       15.9990           0
     432      30   GLY  N    NH1   -0.360000       14.0070           0
     433      30   GLY  HN   H      0.260000       1.00800           0
     434      30   GLY  CA   CT    -0.100000       12.0110           0
     435      30   GLY  HA1  HA     0.100000       1.00800           0
     436      30   GLY  HA2  HA     0.100000       1.00800           0
     437      30   GLY  C    C      0.480000       12.0110           0
     438      30   GLY  O    O     -0.480000       15.9990           0
     439      31   PHE  N    NH1   -0.360000       14.0070           0
     440      31   PHE  HN   H      0.260000       1.00800           0
     441      31   PHE  CA   CT     0.000000E+00   12.0110           0
     442      31   PHE  HA   HA     0.100000       1.00800           0
     443      31   PHE  CB   CT    -0.160000       12.0110           0
     444      31   PHE  HB1  HA     0.100000       1.00800           0
     445      31   PHE  HB2  HA     0.100000       1.00800           0
     446      31   PHE  CG   CA     0.300000E-01   12.0110           0
     447      31   PHE  CD1  CA    -0.160000       12.0110           0
     448      31   PHE  HD1  HA     0.140000       1.00800           0
     449      31   PHE  CD2  CA    -0.160000       12.0110           0
     450      31   PHE  HD2  HA     0.140000       1.00800           0
     451      31   PHE  CE1  CA    -0.150000       12.0110           0
     452      31   PHE  HE1  HA     0.140000       1.00800           0
     453      31   PHE  CE2  CA    -0.150000       12.0110           0
     454      31   PHE  HE2  HA     0.140000       1.00800           0
     455      31   PHE  CZ   CA    -0.150000       12.0110           0
     456      31   PHE  HZ   HA     0.140000       1.00800           0
     457      31   PHE  C    C      0.480000       12.0110           0
     458      31   PHE  O    O     -0.480000       15.9990           0
     459      32   ALA  N    NH1   -0.360000       14.0070           0
     460      32   ALA  HN   H      0.260000       1.00800           0
     461      32   ALA  CA   CT     0.000000E+00   12.0110           0
     462      32   ALA  HA   HA     0.100000       1.00800           0
     463      32   ALA  CB   CT    -0.300000       12.0110           0
     464      32   ALA  HB1  HA     0.100000       1.00800           0
     465      32   ALA  HB2  HA     0.100000       1.00800           0
     466      32   ALA  HB3  HA     0.100000       1.00800           0
     467      32   ALA  C    C      0.480000       12.0110           0
     468      32   ALA  O    O     -0.480000       15.9990           0
     469      33   PRO  N    N     -0.360000       14.0070           0
     470      33   PRO  CA   CT     0.000000E+00   12.0110           0
     471      33   PRO  HA   HA     0.100000       1.00800           0
     472      33   PRO  CB   CT    -0.200000       12.0110           0
     473      33   PRO  HB1  HA     0.100000       1.00800           0
     474      33   PRO  HB2  HA     0.100000       1.00800           0
     475      33   PRO  CG   CT    -0.200000       12.0110           0
     476      33   PRO  HG1  HA     0.100000       1.00800           0
     477      33   PRO  HG2  HA     0.100000       1.00800           0
     478      33   PRO  CD   CT     0.600000E-01   12.0110           0
     479      33   PRO  HD2  HA     0.100000       1.00800           0
     480      33   PRO  HD1  HA     0.100000       1.00800           0
     481      33   PRO  C    C      0.480000       12.0110           0
     482      33   PRO  O    O     -0.480000       15.9990           0
     483      34   ILE  N    NH1   -0.360000       14.0070           0
     484      34   ILE  HN   H      0.260000       1.00800           0
     485      34   ILE  CA   CT     0.000000E+00   12.0110           0
     486      34   ILE  HA   HA     0.100000       1.00800           0
     487      34   ILE  CB   CT    -0.100000       12.0110           0
     488      34   ILE  HB   HA     0.100000       1.00800           0
     489      34   ILE  CG1  CT    -0.200000       12.0110           0
     490      34   ILE  HG11 HA     0.100000       1.00800           0
     491      34   ILE  HG12 HA     0.100000       1.00800           0
     492      34   ILE  CG2  CT    -0.300000       12.0110           0
     493      34   ILE  HG21 HA     0.100000       1.00800           0
     494      34   ILE  HG22 HA     0.100000       1.00800           0
     495      34   ILE  HG23 HA     0.100000       1.00800           0
     496      34   ILE  CD1  CT    -0.300000       12.0110           0
     497      34   ILE  HD11 HA     0.100000       1.00800           0
     498      34   ILE  HD12 HA     0.100000       1.00800           0
     499      34   ILE  HD13 HA     0.100000       1.00800           0
     500      34   ILE  C    C      0.480000       12.0110           0
     501      34   ILE  O    O     -0.480000       15.9990           0
     502      35   PRO  N    N     -0.360000       14.0070           0
     503      35   PRO  CA   CT     0.000000E+00   12.0110           0
     504      35   PRO  HA   HA     0.100000       1.00800           0
     505      35   PRO  CB   CT    -0.200000       12.0110           0
     506      35   PRO  HB1  HA     0.100000       1.00800           0
     507      35   PRO  HB2  HA     0.100000       1.00800           0
     508      35   PRO  CG   CT    -0.200000       12.0110           0
     509      35   PRO  HG1  HA     0.100000       1.00800           0
     510      35   PRO  HG2  HA     0.100000       1.00800           0
     511      35   PRO  CD   CT     0.600000E-01   12.0110           0
     512      35   PRO  HD2  HA     0.100000       1.00800           0
     513      35   PRO  HD1  HA     0.100000       1.00800           0
     514      35   PRO  C    C      0.480000       12.0110           0
     515      35   PRO  O    O     -0.480000       15.9990           0
     516      36   HIS  N    NH1   -0.360000       14.0070           0
     517      36   HIS  HN   H      0.260000       1.00800           0
     518      36   HIS  CA   CT     0.000000E+00   12.0110           0
     519      36   HIS  HA   HA     0.100000       1.00800           0
     520      36   HIS  CB   CT    -0.200000       12.0110           0
     521      36   HIS  HB1  HA     0.100000       1.00800           0
     522      36   HIS  HB2  HA     0.100000       1.00800           0
     523      36   HIS  CG   CC     0.500000E-01   12.0110           0
     524      36   HIS  ND1  NA    -0.400000       14.0070           0
     525      36   HIS  HD1  H      0.400000       1.00800           0
     526      36   HIS  CD2  CV    -0.140000       12.0110           0
     527      36   HIS  HD2  HA     0.140000       1.00800           0
     528      36   HIS  CE1  CR    -0.140000       12.0110           0
     529      36   HIS  HE1  HA     0.140000       1.00800           0
     530      36   HIS  NE2  NB    -0.500000E-01   14.0070           0
     531      36   HIS  C    C      0.480000       12.0110           0
     532      36   HIS  O    O     -0.480000       15.9990           0
     533      37   GLU  N    NH1   -0.360000       14.0070           0
     534      37   GLU  HN   H      0.260000       1.00800           0
     535      37   GLU  CA   CT     0.000000E+00   12.0110           0
     536      37   GLU  HA   HA     0.100000       1.00800           0
     537      37   GLU  CB   CT    -0.200000       12.0110           0
     538      37   GLU  HB1  HA     0.100000       1.00800           0
     539      37   GLU  HB2  HA     0.100000       1.00800           0
     540      37   GLU  CG   CT    -0.450000       12.0110           0
     541      37   GLU  HG1  HA     0.100000       1.00800           0
     542      37   GLU  HG2  HA     0.100000       1.00800           0
     543      37   GLU  CD   C      0.490000       12.0110           0
     544      37   GLU  OE1  OC    -0.620000       15.9990           0
     545      37   GLU  OE2  OC    -0.620000       15.9990           0
     546      37   GLU  C    C      0.480000       12.0110           0
     547      37   GLU  O    O     -0.480000       15.9990           0
     548      38   PRO  N    N     -0.360000       14.0070           0
     549      38   PRO  CA   CT     0.000000E+00   12.0110           0
     550      38   PRO  HA   HA     0.100000       1.00800           0
     551      38   PRO  CB   CT    -0.200000       12.0110           0
     552      38   PRO  HB1  HA     0.100000       1.00800           0
     553      38   PRO  HB2  HA     0.100000       1.00800           0
     554      38   PRO  CG   CT    -0.200000       12.0110           0
     555      38   PRO  HG1  HA     0.100000       1.00800           0
     556      38   PRO  HG2  HA     0.100000       1.00800           0
     557      38   PRO  CD   CT     0.600000E-01   12.0110           0
     558      38   PRO  HD2  HA     0.100000       1.00800           0
     559      38   PRO  HD1  HA     0.100000       1.00800           0
     560      38   PRO  C    C      0.480000       12.0110           0
     561      38   PRO  O    O     -0.480000       15.9990           0
     562      39   HIS  N    NH1   -0.360000       14.0070           0
     563      39   HIS  HN   H      0.260000       1.00800           0
     564      39   HIS  CA   CT     0.000000E+00   12.0110           0
     565      39   HIS  HA   HA     0.100000       1.00800           0
     566      39   HIS  CB   CT    -0.200000       12.0110           0
     567      39   HIS  HB1  HA     0.100000       1.00800           0
     568      39   HIS  HB2  HA     0.100000       1.00800           0
     569      39   HIS  CG   CC     0.500000E-01   12.0110           0
     570      39   HIS  ND1  NA    -0.400000       14.0070           0
     571      39   HIS  HD1  H      0.400000       1.00800           0
     572      39   HIS  CD2  CV    -0.140000       12.0110           0
     573      39   HIS  HD2  HA     0.140000       1.00800           0
     574      39   HIS  CE1  CR    -0.140000       12.0110           0
     575      39   HIS  HE1  HA     0.140000       1.00800           0
     576      39   HIS  NE2  NB    -0.500000E-01   14.0070           0
     577      39   HIS  C    C      0.480000       12.0110           0
     578      39   HIS  O    O     -0.480000       15.9990           0
     579      40   ARG  N    NH1   -0.360000       14.0070           0
     580      40   ARG  HN   H      0.260000       1.00800           0
     581      40   ARG  CA   CT     0.000000E+00   12.0110           0
     582      40   ARG  HA   HA     0.100000       1.00800           0
     583      40   ARG  CB   CT    -0.200000       12.0110           0
     584      40   ARG  HB1  HA     0.100000       1.00800           0
     585      40   ARG  HB2  HA     0.100000       1.00800           0
     586      40   ARG  CG   CT    -0.200000       12.0110           0
     587      40   ARG  HG1  HA     0.100000       1.00800           0
     588      40   ARG  HG2  HA     0.100000       1.00800           0
     589      40   ARG  CD   CT    -0.100000       12.0110           0
     590      40   ARG  HD1  HA     0.150000       1.00800           0
     591      40   ARG  HD2  HA     0.150000       1.00800           0
     592      40   ARG  NE   NH1   -0.600000       14.0070           0
     593      40   ARG  HE   H      0.400000       1.00800           0
     594      40   ARG  CZ   C      0.600000       12.0110           0
     595      40   ARG  NH1  NC2   -0.600000       14.0070           0
     596      40   ARG  HH11 HC     0.400000       1.00800           0
     597      40   ARG  HH12 HC     0.400000       1.00800           0
     598      40   ARG  NH2  NC2   -0.600000       14.0070           0
     599      40   ARG  HH21 HC     0.400000       1.00800           0
     600      40   ARG  HH22 HC     0.400000       1.00800           0
     601      40   ARG  C    C      0.480000       12.0110           0
     602      40   ARG  O    O     -0.480000       15.9990           0
     603      41   CYS  N    NH1   -0.360000       14.0070           0
     604      41   CYS  HN   H      0.260000       1.00800           0
     605      41   CYS  CA   CT     0.000000E+00   12.0110           0
     606      41   CYS  HA   HA     0.100000       1.00800           0
     607      41   CYS  HB1  HA     0.100000       1.00800           0
     608      41   CYS  HB2  HA     0.100000       1.00800           0
     609      41   CYS  C    C      0.480000       12.0110           0
     610      41   CYS  O    O     -0.480000       15.9990           0
     611      41   CYS  CB   CT     0.200000       12.0110           0
     612      41   CYS  SG   S     -0.200000       32.0600           0
     613      42   GLN  N    NH1   -0.360000       14.0070           0
     614      42   GLN  HN   H      0.260000       1.00800           0
     615      42   GLN  CA   CT     0.000000E+00   12.0110           0
     616      42   GLN  HA   HA     0.100000       1.00800           0
     617      42   GLN  CB   CT    -0.200000       12.0110           0
     618      42   GLN  HB1  HA     0.100000       1.00800           0
     619      42   GLN  HB2  HA     0.100000       1.00800           0
     620      42   GLN  CG   CT    -0.200000       12.0110           0
     621      42   GLN  HG1  HA     0.100000       1.00800           0
     622      42   GLN  HG2  HA     0.100000       1.00800           0
     623      42   GLN  CD   C      0.480000       12.0110           0
     624      42   GLN  OE1  O     -0.480000       15.9990           0
     625      42   GLN  NE2  NH2   -0.520000       14.0070           0
     626      42   GLN  HE21 H      0.260000       1.00800           0
     627      42   GLN  HE22 H      0.260000       1.00800           0
     628      42   GLN  C    C      0.480000       12.0110           0
     629      42   GLN  O    O     -0.480000       15.9990           0
     630      43   MET  N    NH1   -0.360000       14.0070           0
     631      43   MET  HN   H      0.260000       1.00800           0
     632      43   MET  CA   CT     0.000000E+00   12.0110           0
     633      43   MET  HA   HA     0.100000       1.00800           0
     634      43   MET  CB   CT    -0.200000       12.0110           0
     635      43   MET  HB1  HA     0.100000       1.00800           0
     636      43   MET  HB2  HA     0.100000       1.00800           0
     637      43   MET  CG   CT    -0.115000       12.0110           0
     638      43   MET  HG1  HA     0.100000       1.00800           0
     639      43   MET  HG2  HA     0.100000       1.00800           0
     640      43   MET  SD   S     -0.170000       32.0600           0
     641      43   MET  CE   CT    -0.215000       12.0110           0
     642      43   MET  HE1  HA     0.100000       1.00800           0
     643      43   MET  HE2  HA     0.100000       1.00800           0
     644      43   MET  HE3  HA     0.100000       1.00800           0
     645      43   MET  C    C      0.480000       12.0110           0
     646      43   MET  O    O     -0.480000       15.9990           0
     647      44   PHE  N    NH1   -0.360000       14.0070           0
     648      44   PHE  HN   H      0.260000       1.00800           0
     649      44   PHE  CA   CT     0.000000E+00   12.0110           0
     650      44   PHE  HA   HA     0.100000       1.00800           0
     651      44   PHE  CB   CT    -0.160000       12.0110           0
     652      44   PHE  HB1  HA     0.100000       1.00800           0
     653      44   PHE  HB2  HA     0.100000       1.00800           0
     654      44   PHE  CG   CA     0.300000E-01   12.0110           0
     655      44   PHE  CD1  CA    -0.160000       12.0110           0
     656      44   PHE  HD1  HA     0.140000       1.00800           0
     657      44   PHE  CD2  CA    -0.160000       12.0110           0
     658      44   PHE  HD2  HA     0.140000       1.00800           0
     659      44   PHE  CE1  CA    -0.150000       12.0110           0
     660      44   PHE  HE1  HA     0.140000       1.00800           0
     661      44   PHE  CE2  CA    -0.150000       12.0110           0
     662      44   PHE  HE2  HA     0.140000       1.00800           0
     663      44   PHE  CZ   CA    -0.150000       12.0110           0
     664      44   PHE  HZ   HA     0.140000       1.00800           0
     665      44   PHE  C    C      0.140000       12.0110           0
     666      44   PHE  OT1  OC    -0.570000       15.9990           0
     667      44   PHE  OT2  OC    -0.570000       15.9990           0

     682 !NBOND: bonds
      14       1       1       2       1       3       3       4
       3       5       3       6       6       7       6       8
       6       9       9      10       9      11       1      12
      12      13      15      14      16      14      17      14
      18      19      19      20      19      21      21      22
      21      23      21      24      24      25      24      26
      24      27      27      29      27      28      27      18
      19      30      30      31      12      18      32      33
      32      34      34      35      34      36      36      37
      36      38      38      39      38      40      38      41
      36      42      42      43      42      44      42      45
      34      46      46      47      30      32      48      49
      48      50      50      51      50      52      52      53
      52      54      52      55      55      56      55      57
      50      58      58      59      46      48      60      61
      61      62      61      63      63      64      63      65
      63      66      66      67      66      68      66      69
      69      71      69      70      69      60      61      72
      72      73      58      60      74      75      74      76
      76      77      76      82      82      78      82      79
      82      83      76      80      80      81      72      74
      84      85      84      86      86      87      86      88
      88      89      88      90      88      91      91      92
      92      93      91      94      94      95      92      96
      96      97      94      98      98      99      96     100
     100     101      98     100      86     102     102     103
      80      84     104     105     104     106     106     107
     106     108     108     109     108     110     108     111
     111     112     111     113     111     114     114     115
     114     116     114     117     117     118     117     119
     119     120     120     121     120     122     119     123
     123     124     123     125     106     126     126     127
     102     104     128     129     128     130     130     131
     130     132     132     133     132     134     132     135
     130     136     136     137     126     128     138     139
     138     140     140     141     140     142     142     143
     142     144     142     145     145     146     145     147
     147     148     147     149     140     150     150     151
     136     138     152     153     152     154     154     155
     154     160     160     156     160     157     160     161
     154     158     158     159     150     152     162     163
     162     164     164     165     164     166     166     167
     166     168     166     169     169     170     169     171
     169     172     172     173     172     174     164     175
     175     176     158     162     177     178     177     179
     179     180     179     181     181     182     181     183
     181     184     184     185     185     186     184     187
     187     188     185     189     189     190     187     191
     191     192     189     193     191     193     193     194
     194     195     179     196     196     197     175     177
     198     199     198     200     200     201     200     202
     202     203     202     204     202     205     205     206
     205     207     205     208     208     209     208     210
     210     211     210     212     200     213     213     214
     196     198     215     216     215     217     217     218
     217     223     223     219     223     220     223     224
     217     221     221     222     213     215     225     226
     225     227     227     228     227     229     229     230
     229     231     229     232     232     233     232     234
     232     235     235     236     235     237     237     238
     237     239     227     240     240     241     221     225
     242     243     243     244     243     245     245     246
     245     247     245     248     248     249     248     250
     248     251     251     253     251     252     251     242
     243     254     254     255     240     242     256     257
     256     258     258     259     258     260     260     261
     260     262     260     263     263     264     263     265
     265     266     265     267     265     268     263     269
     269     270     269     271     269     272     258     273
     273     274     254     256     275     276     275     277
     277     278     277     279     279     280     279     281
     279     282     282     283     282     284     284     285
     284     286     277     287     287     288     273     275
     289     290     289     291     291     292     291     293
     293     294     293     295     293     296     296     297
     296     298     296     299     299     300     299     301
     301     302     301     303     291     304     304     305
     287     289     306     307     306     308     308     309
     308     310     310     311     310     312     312     313
     310     314     314     315     314     316     314     317
     308     318     318     319     304     306     320     321
     320     322     322     323     322     324     324     325
     324     326     324     327     327     328     330     329
     329     322     318     320     331     332     331     333
     333     334     333     335     335     336     335     337
     335     338     338     339     339     340     338     341
     341     342     339     343     343     344     341     345
     345     346     343     347     345     347     347     348
     348     349     333     350     350     351     329     331
     352     353     352     354     354     355     354     356
     356     357     356     358     356     359     359     360
     359     361     361     362     361     363     361     364
     359     365     365     366     365     367     365     368
     354     369     369     370     350     352     371     372
     371     373     373     374     373     379     379     375
     379     376     379     380     373     377     377     378
     369     371     381     382     381     383     383     384
     383     385     385     386     385     387     387     388
     387     389     387     390     385     391     391     392
     391     393     391     394     383     395     395     396
     377     381     397     398     397     399     399     400
     399     405     405     401     405     402     405     406
     399     403     403     404     395     397     407     408
     407     409     409     410     409     411     411     412
     411     413     411     414     409     415     415     416
     403     407     417     418     417     419     419     420
     419     421     421     422     421     423     421     424
     424     425     424     426     424     427     427     428
     427     429     419     430     430     431     415     417
     432     433     432     434     434     435     434     436
     434     437     437     438     430     432     439     440
     439     441     441     442     441     443     443     444
     443     445     443     446     446     447     447     448
     446     449     449     450     447     451     451     452
     449     453     453     454     451     455     455     456
     453     455     441     457     457     458     437     439
     459     460     459     461     461     462     461     463
     463     464     463     465     463     466     461     467
     467     468     457     459     469     470     470     471
     470     472     472     473     472     474     472     475
     475     476     475     477     475     478     478     480
     478     479     478     469     470     481     481     482
     467     469     483     484     483     485     485     486
     485     487     487     488     487     489     489     490
     489     491     487     492     492     493     492     494
     492     495     489     496     496     497     496     498
     496     499     485     500     500     501     481     483
     502     503     503     504     503     505     505     506
     505     507     505     508     508     509     508     510
     508     511     511     513     511     512     511     502
     503     514     514     515     500     502     516     517
     516     518     518     519     518     520     520     521
     520     522     520     523     523     524     524     525
     524     528     528     529     523     526     526     527
     526     530     528     530     518     531     531     532
     514     516     533     534     533     535     535     536
     535     537     537     538     537     539     537     540
     540     541     540     542     540     543     543     544
     543     545     535     546     546     547     531     533
     548     549     549     550     549     551     551     552
     551     553     551     554     554     555     554     556
     554     557     557     559     557     558     557     548
     549     560     560     561     546     548     562     563
     562     564     564     565     564     566     566     567
     566     568     566     569     569     570     570     571
     570     574     574     575     569     572     572     573
     572     576     574     576     564     577     577     578
     560     562     579     580     579     581     581     582
     581     583     583     584     583     585     583     586
     586     587     586     588     586     589     589     590
     589     591     589     592     592     593     592     594
     594     595     595     596     595     597     594     598
     598     599     598     600     581     601     601     602
     577     579     603     604     603     605     605     606
     605     611     611     607     611     608     611     612
     605     609     609     610     601     603     613     614
     613     615     615     616     615     617     617     618
     617     619     617     620     620     621     620     622
     620     623     623     624     623     625     625     626
     625     627     615     628     628     629     609     613
     630     631     630     632     632     633     632     634
     634     635     634     636     634     637     637     638
     637     639     637     640     640     641     641     642
     641     643     641     644     632     645     645     646
     628     630     647     648     647     649     649     650
     649     651     651     652     651     653     651     654
     654     655     655     656     654     657     657     658
     655     659     659     660     657     661     661     662
     659     663     663     664     661     663     649     665
     645     647     665     666     665     667      83     224
     161     380     406     612

    1225 !NTHETA: angles
      14       1       2      14       1       3      14       1      12
       2       1       3       2       1      12       1       3       4
       1       3       5       1       3       6       3       1      12
       4       3       5       4       3       6       5       3       6
       3       6       7       3       6       8       3       6       9
       7       6       8       7       6       9       8       6       9
       6       9      10       6       9      11      10       9      11
       1      12      13      15      14      16      16      14      17
      16      14       1      15      14      17      15      14       1
      17      14       1      18      19      20      18      19      21
      19      18      27      18      19      30      20      19      21
      20      19      30      19      21      22      19      21      23
      19      21      24      21      19      30      22      21      23
      22      21      24      23      21      24      21      24      25
      21      24      26      21      24      27      25      24      26
      25      24      27      26      24      27      24      27      29
      24      27      28      24      27      18      29      27      28
      29      27      18      28      27      18      19      30      31
       1      12      18      13      12      18      12      18      19
      33      32      34      32      34      35      32      34      36
      32      34      46      35      34      36      35      34      46
      34      36      37      34      36      38      34      36      42
      36      34      46      37      36      38      37      36      42
      36      38      39      36      38      40      36      38      41
      38      36      42      39      38      40      39      38      41
      40      38      41      36      42      43      36      42      44
      36      42      45      43      42      44      43      42      45
      44      42      45      34      46      47      19      30      32
      31      30      32      30      32      34      30      32      33
      49      48      50      48      50      51      48      50      52
      48      50      58      51      50      52      51      50      58
      50      52      53      50      52      54      50      52      55
      52      50      58      53      52      54      53      52      55
      54      52      55      52      55      56      52      55      57
      56      55      57      50      58      59      34      46      48
      47      46      48      46      48      50      46      48      49
      60      61      62      60      61      63      61      60      69
      60      61      72      62      61      63      62      61      72
      61      63      64      61      63      65      61      63      66
      63      61      72      64      63      65      64      63      66
      65      63      66      63      66      67      63      66      68
      63      66      69      67      66      68      67      66      69
      68      66      69      66      69      71      66      69      70
      66      69      60      71      69      70      71      69      60
      70      69      60      61      72      73      50      58      60
      59      58      60      58      60      61      75      74      76
      74      76      77      74      76      82      74      76      80
      77      76      82      77      76      80      76      82      78
      76      82      79      76      82      83      82      76      80
      78      82      79      78      82      83      79      82      83
      76      80      81      61      72      74      73      72      74
      72      74      76      72      74      75      85      84      86
      84      86      87      84      86      88      84      86     102
      87      86      88      87      86     102      86      88      89
      86      88      90      86      88      91      88      86     102
      89      88      90      89      88      91      90      88      91
      88      91      92      88      91      94      91      92      93
      92      91      94      91      92      96      93      92      96
      91      94      95      91      94      98      95      94      98
      92      96      97      92      96     100      97      96     100
      94      98      99      94      98     100      99      98     100
      96     100     101      96     100      98     101     100      98
      86     102     103      76      80      84      81      80      84
      80      84      86      80      84      85     105     104     106
     104     106     107     104     106     108     104     106     126
     107     106     108     107     106     126     106     108     109
     106     108     110     106     108     111     108     106     126
     109     108     110     109     108     111     110     108     111
     108     111     112     108     111     113     108     111     114
     112     111     113     112     111     114     113     111     114
     111     114     115     111     114     116     111     114     117
     115     114     116     115     114     117     116     114     117
     114     117     118     114     117     119     118     117     119
     117     119     120     117     119     123     119     120     121
     119     120     122     120     119     123     121     120     122
     119     123     124     119     123     125     124     123     125
     106     126     127      86     102     104     103     102     104
     102     104     106     102     104     105     129     128     130
     128     130     131     128     130     132     128     130     136
     131     130     132     131     130     136     130     132     133
     130     132     134     130     132     135     132     130     136
     133     132     134     133     132     135     134     132     135
     130     136     137     106     126     128     127     126     128
     126     128     130     126     128     129     139     138     140
     138     140     141     138     140     142     138     140     150
     141     140     142     141     140     150     140     142     143
     140     142     144     140     142     145     142     140     150
     143     142     144     143     142     145     144     142     145
     142     145     146     142     145     147     146     145     147
     145     147     148     145     147     149     148     147     149
     140     150     151     130     136     138     137     136     138
     136     138     140     136     138     139     153     152     154
     152     154     155     152     154     160     152     154     158
     155     154     160     155     154     158     154     160     156
     154     160     157     154     160     161     160     154     158
     156     160     157     156     160     161     157     160     161
     154     158     159     140     150     152     151     150     152
     150     152     154     150     152     153     163     162     164
     162     164     165     162     164     166     162     164     175
     165     164     166     165     164     175     164     166     167
     164     166     168     164     166     169     166     164     175
     167     166     168     167     166     169     168     166     169
     166     169     170     166     169     171     166     169     172
     170     169     171     170     169     172     171     169     172
     169     172     173     169     172     174     173     172     174
     164     175     176     154     158     162     159     158     162
     158     162     164     158     162     163     178     177     179
     177     179     180     177     179     181     177     179     196
     180     179     181     180     179     196     179     181     182
     179     181     183     179     181     184     181     179     196
     182     181     183     182     181     184     183     181     184
     181     184     185     181     184     187     184     185     186
     185     184     187     184     185     189     186     185     189
     184     187     188     184     187     191     188     187     191
     185     189     190     185     189     193     190     189     193
     187     191     192     187     191     193     192     191     193
     189     193     191     189     193     194     191     193     194
     193     194     195     179     196     197     164     175     177
     176     175     177     175     177     179     175     177     178
     199     198     200     198     200     201     198     200     202
     198     200     213     201     200     202     201     200     213
     200     202     203     200     202     204     200     202     205
     202     200     213     203     202     204     203     202     205
     204     202     205     202     205     206     202     205     207
     202     205     208     206     205     207     206     205     208
     207     205     208     205     208     209     205     208     210
     209     208     210     208     210     211     208     210     212
     211     210     212     200     213     214     179     196     198
     197     196     198     196     198     200     196     198     199
     216     215     217     215     217     218     215     217     223
     215     217     221     218     217     223     218     217     221
     217     223     219     217     223     220     217     223     224
     223     217     221     219     223     220     219     223     224
     220     223     224     217     221     222     200     213     215
     214     213     215     213     215     217     213     215     216
     226     225     227     225     227     228     225     227     229
     225     227     240     228     227     229     228     227     240
     227     229     230     227     229     231     227     229     232
     229     227     240     230     229     231     230     229     232
     231     229     232     229     232     233     229     232     234
     229     232     235     233     232     234     233     232     235
     234     232     235     232     235     236     232     235     237
     236     235     237     235     237     238     235     237     239
     238     237     239     227     240     241     217     221     225
     222     221     225     221     225     227     221     225     226
     242     243     244     242     243     245     243     242     251
     242     243     254     244     243     245     244     243     254
     243     245     246     243     245     247     243     245     248
     245     243     254     246     245     247     246     245     248
     247     245     248     245     248     249     245     248     250
     245     248     251     249     248     250     249     248     251
     250     248     251     248     251     253     248     251     252
     248     251     242     253     251     252     253     251     242
     252     251     242     243     254     255     227     240     242
     241     240     242     240     242     243     257     256     258
     256     258     259     256     258     260     256     258     273
     259     258     260     259     258     273     258     260     261
     258     260     262     258     260     263     260     258     273
     261     260     262     261     260     263     262     260     263
     260     263     264     260     263     265     260     263     269
     264     263     265     264     263     269     263     265     266
     263     265     267     263     265     268     265     263     269
     266     265     267     266     265     268     267     265     268
     263     269     270     263     269     271     263     269     272
     270     269     271     270     269     272     271     269     272
     258     273     274     243     254     256     255     254     256
     254     256     258     254     256     257     276     275     277
     275     277     278     275     277     279     275     277     287
     278     277     279     278     277     287     277     279     280
     277     279     281     277     279     282     279     277     287
     280     279     281     280     279     282     281     279     282
     279     282     283     279     282     284     283     282     284
     282     284     285     282     284     286     285     284     286
     277     287     288     258     273     275     274     273     275
     273     275     277     273     275     276     290     289     291
     289     291     292     289     291     293     289     291     304
     292     291     293     292     291     304     291     293     294
     291     293     295     291     293     296     293     291     304
     294     293     295     294     293     296     295     293     296
     293     296     297     293     296     298     293     296     299
     297     296     298     297     296     299     298     296     299
     296     299     300     296     299     301     300     299     301
     299     301     302     299     301     303     302     301     303
     291     304     305     277     287     289     288     287     289
     287     289     291     287     289     290     307     306     308
     306     308     309     306     308     310     306     308     318
     309     308     310     309     308     318     308     310     311
     308     310     312     308     310     314     310     308     318
     311     310     312     311     310     314     310     312     313
     312     310     314     310     314     315     310     314     316
     310     314     317     315     314     316     315     314     317
     316     314     317     308     318     319     291     304     306
     305     304     306     304     306     308     304     306     307
     321     320     322     320     322     323     320     322     324
     320     322     329     323     322     324     323     322     329
     322     324     325     322     324     326     322     324     327
     324     322     329     325     324     326     325     324     327
     326     324     327     324     327     328     330     329     322
     308     318     320     319     318     320     318     320     322
     318     320     321     332     331     333     331     333     334
     331     333     335     331     333     350     334     333     335
     334     333     350     333     335     336     333     335     337
     333     335     338     335     333     350     336     335     337
     336     335     338     337     335     338     335     338     339
     335     338     341     338     339     340     339     338     341
     338     339     343     340     339     343     338     341     342
     338     341     345     342     341     345     339     343     344
     339     343     347     344     343     347     341     345     346
     341     345     347     346     345     347     343     347     345
     343     347     348     345     347     348     347     348     349
     333     350     351     322     329     331     330     329     331
     329     331     333     329     331     332     353     352     354
     352     354     355     352     354     356     352     354     369
     355     354     356     355     354     369     354     356     357
     354     356     358     354     356     359     356     354     369
     357     356     358     357     356     359     358     356     359
     356     359     360     356     359     361     356     359     365
     360     359     361     360     359     365     359     361     362
     359     361     363     359     361     364     361     359     365
     362     361     363     362     361     364     363     361     364
     359     365     366     359     365     367     359     365     368
     366     365     367     366     365     368     367     365     368
     354     369     370     333     350     352     351     350     352
     350     352     354     350     352     353     372     371     373
     371     373     374     371     373     379     371     373     377
     374     373     379     374     373     377     373     379     375
     373     379     376     373     379     380     379     373     377
     375     379     376     375     379     380     376     379     380
     373     377     378     354     369     371     370     369     371
     369     371     373     369     371     372     382     381     383
     381     383     384     381     383     385     381     383     395
     384     383     385     384     383     395     383     385     386
     383     385     387     383     385     391     385     383     395
     386     385     387     386     385     391     385     387     388
     385     387     389     385     387     390     387     385     391
     388     387     389     388     387     390     389     387     390
     385     391     392     385     391     393     385     391     394
     392     391     393     392     391     394     393     391     394
     383     395     396     373     377     381     378     377     381
     377     381     383     377     381     382     398     397     399
     397     399     400     397     399     405     397     399     403
     400     399     405     400     399     403     399     405     401
     399     405     402     399     405     406     405     399     403
     401     405     402     401     405     406     402     405     406
     399     403     404     383     395     397     396     395     397
     395     397     399     395     397     398     408     407     409
     407     409     410     407     409     411     407     409     415
     410     409     411     410     409     415     409     411     412
     409     411     413     409     411     414     411     409     415
     412     411     413     412     411     414     413     411     414
     409     415     416     399     403     407     404     403     407
     403     407     409     403     407     408     418     417     419
     417     419     420     417     419     421     417     419     430
     420     419     421     420     419     430     419     421     422
     419     421     423     419     421     424     421     419     430
     422     421     423     422     421     424     423     421     424
     421     424     425     421     424     426     421     424     427
     425     424     426     425     424     427     426     424     427
     424     427     428     424     427     429     428     427     429
     419     430     431     409     415     417     416     415     417
     415     417     419     415     417     418     433     432     434
     432     434     435     432     434     436     432     434     437
     435     434     436     435     434     437     436     434     437
     434     437     438     419     430     432     431     430     432
     430     432     434     430     432     433     440     439     441
     439     441     442     439     441     443     439     441     457
     442     441     443     442     441     457     441     443     444
     441     443     445     441     443     446     443     441     457
     444     443     445     444     443     446     445     443     446
     443     446     447     443     446     449     446     447     448
     447     446     449     446     447     451     448     447     451
     446     449     450     446     449     453     450     449     453
     447     451     452     447     451     455     452     451     455
     449     453     454     449     453     455     454     453     455
     451     455     456     451     455     453     456     455     453
     441     457     458     434     437     439     438     437     439
     437     439     441     437     439     440     460     459     461
     459     461     462     459     461     463     459     461     467
     462     461     463     462     461     467     461     463     464
     461     463     465     461     463     466     463     461     467
     464     463     465     464     463     466     465     463     466
     461     467     468     441     457     459     458     457     459
     457     459     461     457     459     460     469     470     471
     469     470     472     470     469     478     469     470     481
     471     470     472     471     470     481     470     472     473
     470     472     474     470     472     475     472     470     481
     473     472     474     473     472     475     474     472     475
     472     475     476     472     475     477     472     475     478
     476     475     477     476     475     478     477     475     478
     475     478     480     475     478     479     475     478     469
     480     478     479     480     478     469     479     478     469
     470     481     482     461     467     469     468     467     469
     467     469     470     484     483     485     483     485     486
     483     485     487     483     485     500     486     485     487
     486     485     500     485     487     488     485     487     489
     485     487     492     487     485     500     488     487     489
     488     487     492     487     489     490     487     489     491
     489     487     492     487     489     496     490     489     491
     490     489     496     491     489     496     487     492     493
     487     492     494     487     492     495     493     492     494
     493     492     495     494     492     495     489     496     497
     489     496     498     489     496     499     497     496     498
     497     496     499     498     496     499     485     500     501
     470     481     483     482     481     483     481     483     485
     481     483     484     502     503     504     502     503     505
     503     502     511     502     503     514     504     503     505
     504     503     514     503     505     506     503     505     507
     503     505     508     505     503     514     506     505     507
     506     505     508     507     505     508     505     508     509
     505     508     510     505     508     511     509     508     510
     509     508     511     510     508     511     508     511     513
     508     511     512     508     511     502     513     511     512
     513     511     502     512     511     502     503     514     515
     485     500     502     501     500     502     500     502     503
     517     516     518     516     518     519     516     518     520
     516     518     531     519     518     520     519     518     531
     518     520     521     518     520     522     518     520     523
     520     518     531     521     520     522     521     520     523
     522     520     523     520     523     524     520     523     526
     523     524     525     523     524     528     524     523     526
     525     524     528     524     528     529     524     528     530
     529     528     530     523     526     527     523     526     530
     527     526     530     526     530     528     518     531     532
     503     514     516     515     514     516     514     516     518
     514     516     517     534     533     535     533     535     536
     533     535     537     533     535     546     536     535     537
     536     535     546     535     537     538     535     537     539
     535     537     540     537     535     546     538     537     539
     538     537     540     539     537     540     537     540     541
     537     540     542     537     540     543     541     540     542
     541     540     543     542     540     543     540     543     544
     540     543     545     544     543     545     535     546     547
     518     531     533     532     531     533     531     533     535
     531     533     534     548     549     550     548     549     551
     549     548     557     548     549     560     550     549     551
     550     549     560     549     551     552     549     551     553
     549     551     554     551     549     560     552     551     553
     552     551     554     553     551     554     551     554     555
     551     554     556     551     554     557     555     554     556
     555     554     557     556     554     557     554     557     559
     554     557     558     554     557     548     559     557     558
     559     557     548     558     557     548     549     560     561
     535     546     548     547     546     548     546     548     549
     563     562     564     562     564     565     562     564     566
     562     564     577     565     564     566     565     564     577
     564     566     567     564     566     568     564     566     569
     566     564     577     567     566     568     567     566     569
     568     566     569     566     569     570     566     569     572
     569     570     571     569     570     574     570     569     572
     571     570     574     570     574     575     570     574     576
     575     574     576     569     572     573     569     572     576
     573     572     576     572     576     574     564     577     578
     549     560     562     561     560     562     560     562     564
     560     562     563     580     579     581     579     581     582
     579     581     583     579     581     601     582     581     583
     582     581     601     581     583     584     581     583     585
     581     583     586     583     581     601     584     583     585
     584     583     586     585     583     586     583     586     587
     583     586     588     583     586     589     587     586     588
     587     586     589     588     586     589     586     589     590
     586     589     591     586     589     592     590     589     591
     590     589     592     591     589     592     589     592     593
     589     592     594     593     592     594     592     594     595
     592     594     598     594     595     596     594     595     597
     595     594     598     596     595     597     594     598     599
     594     598     600     599     598     600     581     601     602
     564     577     579     578     577     579     577     579     581
     577     579     580     604     603     605     603     605     606
     603     605     611     603     605     609     606     605     611
     606     605     609     605     611     607     605     611     608
     605     611     612     611     605     609     607     611     608
     607     611     612     608     611     612     605     609     610
     581     601     603     602     601     603     601     603     605
     601     603     604     614     613     615     613     615     616
     613     615     617     613     615     628     616     615     617
     616     615     628     615     617     618     615     617     619
     615     617     620     617     615     628     618     617     619
     618     617     620     619     617     620     617     620     621
     617     620     622     617     620     623     621     620     622
     621     620     623     622     620     623     620     623     624
     620     623     625     624     623     625     623     625     626
     623     625     627     626     625     627     615     628     629
     605     609     613     610     609     613     609     613     615
     609     613     614     631     630     632     630     632     633
     630     632     634     630     632     645     633     632     634
     633     632     645     632     634     635     632     634     636
     632     634     637     634     632     645     635     634     636
     635     634     637     636     634     637     634     637     638
     634     637     639     634     637     640     638     637     639
     638     637     640     639     637     640     637     640     641
     640     641     642     640     641     643     640     641     644
     642     641     643     642     641     644     643     641     644
     632     645     646     615     628     630     629     628     630
     628     630     632     628     630     631     648     647     649
     647     649     650     647     649     651     647     649     665
     650     649     651     650     649     665     649     651     652
     649     651     653     649     651     654     651     649     665
     652     651     653     652     651     654     653     651     654
     651     654     655     651     654     657     654     655     656
     655     654     657     654     655     659     656     655     659
     654     657     658     654     657     661     658     657     661
     655     659     660     655     659     663     660     659     663
     657     661     662     657     661     663     662     661     663
     659     663     664     659     663     661     664     663     661
     632     645     647     646     645     647     645     647     649
     645     647     648     649     665     666     649     665     667
     666     665     667      82      83     224      83     224     223
     160     161     380     161     380     379     405     406     612
     406     612     611

      71 !NPHI: dihedrals
       6       3       1      14       9       6       3       1
      10       9       6       3      38      36      34      32
      55      52      50      48      56      55      52      50
      83      82      76      74      91      88      86      84
      92      91      88      86     111     108     106     104
     114     111     108     106     117     114     111     108
     119     117     114     111     145     142     140     138
     146     145     142     140     161     160     154     152
     169     166     164     162     172     169     166     164
     173     172     169     166     184     181     179     177
     185     184     181     179     205     202     200     198
     208     205     202     200     209     208     205     202
     224     223     217     215     232     229     227     225
     235     232     229     227     236     235     232     229
     263     260     258     256     265     263     260     258
     282     279     277     275     283     282     279     277
     296     293     291     289     299     296     293     291
     300     299     296     293     312     310     308     306
     327     324     322     320     338     335     333     331
     339     338     335     333     359     356     354     352
     361     359     356     354     380     379     373     371
     387     385     383     381     406     405     399     397
     424     421     419     417     427     424     421     419
     428     427     424     421     446     443     441     439
     447     446     443     441     489     487     485     483
     496     489     487     485     523     520     518     516
     524     523     520     518     540     537     535     533
     543     540     537     535     544     543     540     537
     569     566     564     562     570     569     566     564
     586     583     581     579     589     586     583     581
     592     589     586     583     594     592     589     586
     612     611     605     603     620     617     615     613
     623     620     617     615     624     623     620     617
     637     634     632     630     640     637     634     632
     641     640     637     634     654     651     649     647
     655     654     651     649

     365 !NIMPHI: impropers
       2      14      12       3       9       6      10      11
       4       5       1       6       7       8       3       9
      15      16       1      17      20      18      30      21
      22      23      19      24      25      26      21      27
      29      28      24      18      13      12      18      19
       1      12      18      19      35      32      46      36
      37      34      38      42      39      40      36      41
      43      44      36      45      31      30      32      34
      33      32      30      19      19      30      32      34
      51      48      58      52      55      52      56      57
      53      54      50      55      47      46      48      50
      49      48      46      34      34      46      48      50
      62      60      72      63      64      65      61      66
      67      68      63      69      71      70      66      60
      59      58      60      61      50      58      60      61
      77      74      80      82      78      79      76      83
      73      72      74      76      75      74      72      61
      61      72      74      76      87      84     102      88
      89      90      86      91      95      94      98     100
      99      98     100      96     101     100      96      92
      97      96      92      91      93      92      91      94
      88      91      94      98      91      92      96     100
      92      96     100      98      96     100      98      94
     100      98      94      91      98      94      91      92
      94      91      92      96      81      80      84      86
      85      84      80      76      76      80      84      86
     107     104     126     108     117     114     119     118
     119     117     120     123     120     119     121     122
     123     119     124     125     117     119     120     121
     117     119     123     124     109     110     106     111
     112     113     108     114     115     116     111     119
     103     102     104     106     105     104     102      86
      86     102     104     106     131     128     136     132
     133     134     130     135     127     126     128     130
     129     128     126     106     106     126     128     130
     141     138     150     142     145     142     146     147
     147     145     148     149     142     145     147     148
     143     144     140     145     137     136     138     140
     139     138     136     130     130     136     138     140
     155     152     158     160     156     157     154     161
     151     150     152     154     153     152     150     140
     140     150     152     154     165     162     175     166
     172     169     173     174     167     168     164     169
     170     171     166     172     159     158     162     164
     163     162     158     154     154     158     162     164
     180     177     196     181     182     183     179     184
     188     187     191     193     192     191     193     189
     194     193     189     185     190     189     185     184
     186     185     184     187     181     184     187     191
     184     185     189     193     185     189     193     191
     189     193     191     187     193     191     187     184
     191     187     184     185     187     184     185     189
     176     175     177     179     178     177     175     164
     164     175     177     179     201     198     213     202
     208     205     209     210     210     208     211     212
     205     208     210     211     203     204     200     205
     206     207     202     208     197     196     198     200
     199     198     196     179     179     196     198     200
     218     215     221     223     219     220     217     224
     214     213     215     217     216     215     213     200
     200     213     215     217     228     225     240     229
     235     232     236     237     237     235     238     239
     232     235     237     238     230     231     227     232
     233     234     229     235     222     221     225     227
     226     225     221     217     217     221     225     227
     244     242     254     245     246     247     243     248
     249     250     245     251     253     252     248     242
     241     240     242     243     227     240     242     243
     259     256     273     260     264     260     265     269
     261     262     258     263     266     267     263     268
     270     271     263     272     255     254     256     258
     257     256     254     243     243     254     256     258
     278     275     287     279     282     279     283     284
     284     282     285     286     279     282     284     285
     280     281     277     282     274     273     275     277
     276     275     273     258     258     273     275     277
     292     289     304     293     299     296     300     301
     301     299     302     303     296     299     301     302
     294     295     291     296     297     298     293     299
     288     287     289     291     290     289     287     277
     277     287     289     291     309     306     318     310
     311     308     312     314     315     316     310     317
     305     304     306     308     307     306     304     291
     291     304     306     308     323     320     329     324
     325     326     322     327     319     318     320     322
     321     320     318     308     308     318     320     322
     334     331     350     335     336     337     333     338
     342     341     345     347     346     345     347     343
     348     347     343     339     344     343     339     338
     340     339     338     341     335     338     341     345
     338     339     343     347     339     343     347     345
     343     347     345     341     347     345     341     338
     345     341     338     339     341     338     339     343
     330     329     331     333     332     331     329     322
     322     329     331     333     355     352     369     356
     360     356     361     365     357     358     354     359
     362     363     359     364     366     367     359     368
     351     350     352     354     353     352     350     333
     333     350     352     354     374     371     377     379
     375     376     373     380     370     369     371     373
     372     371     369     354     354     369     371     373
     384     381     395     385     386     383     387     391
     388     389     385     390     392     393     385     394
     378     377     381     383     382     381     377     373
     373     377     381     383     400     397     403     405
     401     402     399     406     396     395     397     399
     398     397     395     383     383     395     397     399
     410     407     415     411     412     413     409     414
     404     403     407     409     408     407     403     399
     399     403     407     409     420     417     430     421
     427     424     428     429     422     423     419     424
     425     426     421     427     416     415     417     419
     418     417     415     409     409     415     417     419
     435     436     432     437     431     430     432     434
     433     432     430     419     419     430     432     434
     442     439     457     443     444     445     441     446
     450     449     453     455     454     453     455     451
     456     455     451     447     452     451     447     446
     448     447     446     449     443     446     449     453
     446     447     451     455     447     451     455     453
     451     455     453     449     455     453     449     446
     453     449     446     447     449     446     447     451
     438     437     439     441     440     439     437     434
     434     437     439     441     462     459     467     463
     464     465     461     466     458     457     459     461
     460     459     457     441     441     457     459     461
     471     469     481     472     473     474     470     475
     476     477     472     478     480     479     475     469
     468     467     469     470     461     467     469     470
     486     483     500     487     488     485     492     489
     490     491     487     496     493     494     487     495
     497     498     489     499     482     481     483     485
     484     483     481     470     470     481     483     485
     504     502     514     505     506     507     503     508
     509     510     505     511     513     512     508     502
     501     500     502     503     485     500     502     503
     519     516     531     520     523     520     524     526
     524     528     523     525     526     530     523     527
     528     524     530     529     523     524     528     530
     524     528     530     526     528     530     526     523
     530     526     523     524     526     523     524     528
     521     522     518     523     515     514     516     518
     517     516     514     503     503     514     516     518
     536     533     546     537     543     540     544     545
     538     539     535     540     541     542     537     543
     532     531     533     535     534     533     531     518
     518     531     533     535     550     548     560     551
     552     553     549     554     555     556     551     557
     559     558     554     548     547     546     548     549
     535     546     548     549     565     562     577     566
     569     566     570     572     570     574     569     571
     572     576     569     573     574     570     576     575
     569     570     574     576     570     574     576     572
     574     576     572     569     576     572     569     570
     572     569     570     574     567     568     564     569
     561     560     562     564     563     562     560     549
     549     560     562     564     582     579     601     583
     592     589     594     593     594     592     595     598
     595     594     596     597     598     594     599     600
     592     594     595     596     592     594     598     599
     584     585     581     586     587     588     583     589
     590     591     586     594     578     577     579     581
     580     579     577     564     564     577     579     581
     606     603     609     611     607     608     605     612
     602     601     603     605     604     603     601     581
     581     601     603     605     616     613     628     617
     623     620     624     625     625     623     626     627
     620     623     625     626     618     619     615     620
     621     622     617     623     610     609     613     615
     614     613     609     605     605     609     613     615
     633     630     645     634     635     636     632     637
     638     639     634     640     642     643     640     644
     629     628     630     632     631     630     628     615
     615     628     630     632     650     647     665     651
     652     653     649     654     658     657     661     663
     662     661     663     659     664     663     659     655
     660     659     655     654     656     655     654     657
     651     654     657     661     654     655     659     663
     655     659     663     661     659     663     661     657
     663     661     657     654     661     657     654     655
     657     654     655     659     646     645     647     649
     648     647     645     632     632     645     647     649
     665     649     667     666

       0 !NDON: donors


       0 !NACC: acceptors


     156 !NNB
      43      44      45      43      44      45      43      44
      45      39      40      41      39      40      41      39
      40      41     100      98      96      94      92      91
     193     191     189     187     185     184     270     271
     272     264     270     271     272     264     270     271
     272     264     266     267     268     264     266     267
     268     264     266     267     268     264     347     345
     343     341     339     338     366     367     368     360
     366     367     368     360     366     367     368     360
     362     363     364     360     362     363     364     360
     362     363     364     360     392     393     394     392
     393     394     392     393     394     388     389     390
     388     389     390     388     389     390     455     453
     451     449     447     446     493     494     495     497
     498     499     493     494     495     497     498     499
     490     491     497     498     499     490     491     497
     498     499     490     491     497     498     499     493
     494     495     490     491     493     494     495     490
     491     493     494     495     490     491     663     661
     659     657     655     654
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       3       6
       9       9      12      15      18      18      18      18
      18      18      18      18      18      18      18      18
      18      18      18      18      18      18      18      18
      18      18      18      18      18      18      18      18
      18      18      18      18      18      18      18      18
      18      18      18      18      18      18      18      18
      18      18      19      20      20      21      21      22
      22      23      23      24      24      24      24      24
      24      24      24      24      24      24      24      24
      24      24      24      24      24      24      24      24
      24      24      24      24      24      24      24      24
      24      24      24      24      24      24      24      24
      24      24      24      24      24      24      24      24
      24      24      24      24      24      24      24      24
      24      24      24      24      24      24      24      24
      24      24      24      24      24      24      24      24
      24      24      24      24      24      24      24      24
      24      24      24      24      24      24      24      25
      26      26      27      27      28      28      29      29
      30      30      30      30      30      30      30      30
      30      30      30      30      30      30      30      30
      30      30      30      30      30      30      30      30
      30      30      30      30      30      30      30      30
      30      30      30      30      30      30      30      30
      30      30      30      30      30      30      30      30
      30      30      30      30      30      30      30      30
      30      30      30      30      30      30      30      30
      30      30      30      30      30      30      30      30
      30      34      38      42      42      46      50      54
      54      54      54      54      54      54      54      54
      54      54      54      54      54      54      54      54
      54      54      54      54      54      54      54      54
      54      54      54      54      54      54      54      54
      54      54      54      54      54      54      54      54
      54      54      54      54      54      54      54      54
      54      54      54      54      54      54      54      54
      54      54      54      54      54      54      54      54
      54      55      56      56      57      57      58      58
      59      59      60      60      60      60      60      60
      60      60      60      60      60      60      60      60
      60      64      68      72      72      76      80      84
      84      84      84      84      84      84      84      84
      84      84      84      84      84      84      84      84
      84      84      84      87      90      93      93      96
      99     102     102     102     102     102     102     102
     102     102     102     102     102     102     102     102
     102     102     102     102     102     102     102     102
     102     102     102     102     102     102     102     102
     102     102     102     102     102     102     102     102
     102     102     102     102     102     102     102     102
     102     102     102     102     102     103     104     104
     105     105     106     106     107     107     108     108
     108     108     108     108     108     108     108     108
     108     108     108     108     108     108     108     108
     108     108     108     108     108     108     108     108
     108     108     108     108     108     108     108     108
     108     114     120     120     125     130     135     135
     140     145     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     150     150     150
     150     150     150     150     150     151     152     152
     153     153     154     154     155     155     156     156
     156     156     156

      52       0 !NGRP
       0       0       0      13       0       0      17       0       0
      31       0       0      47       0       0      59       0       0
      73       0       0      81       0       0      83       0       0
     103       0       0     127       0       0     137       0       0
     151       0       0     159       0       0     161       0       0
     176       0       0     197       0       0     214       0       0
     222       0       0     224       0       0     241       0       0
     255       0       0     274       0       0     288       0       0
     305       0       0     319       0       0     330       0       0
     351       0       0     370       0       0     378       0       0
     380       0       0     396       0       0     404       0       0
     406       0       0     416       0       0     431       0       0
     438       0       0     458       0       0     468       0       0
     482       0       0     501       0       0     515       0       0
     532       0       0     547       0       0     561       0       0
     578       0       0     602       0       0     610       0       0
     612       0       0     629       0       0     646       0       0
     664       0       0



  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    GLU   1           HT2      GLU   1  -0.307 -15.441  -0.752
    2   2H    GLU   1           HT1      GLU   1  -1.170 -13.982  -0.873
    3   3H    GLU   1           HT3      GLU   1  -1.512 -15.067   0.386
    4    HA   GLU   1           HA       GLU   1  -2.588 -16.563  -0.982
    5   1HB   GLU   1           HB2      GLU   1  -3.213 -13.754  -1.254
    6   2HB   GLU   1           HB1      GLU   1  -3.625 -14.611  -2.739
    7   1HG   GLU   1           HG2      GLU   1  -5.476 -15.392  -1.728
    8   2HG   GLU   1           HG1      GLU   1  -4.446 -16.277  -0.601
    9    HA   PRO   2           HA       PRO   2  -0.544 -17.215  -4.801
   10   1HB   PRO   2           HB2      PRO   2  -2.420 -19.205  -5.679
   11   2HB   PRO   2           HB1      PRO   2  -0.841 -19.460  -4.924
   12   1HG   PRO   2           HG2      PRO   2  -3.438 -19.880  -3.755
   13   2HG   PRO   2           HG1      PRO   2  -1.855 -20.128  -3.004
   14   1HD   PRO   2           HD2      PRO   2  -3.753 -18.026  -2.474
   15   2HD   PRO   2           HD1      PRO   2  -2.169 -18.285  -1.716
   16    H    VAL   3           HN       VAL   3  -2.758 -15.178  -4.706
   17    HA   VAL   3           HA       VAL   3  -3.069 -14.841  -7.567
   18    HB   VAL   3           HB       VAL   3  -5.689 -14.792  -7.256
   19   1HG1  VAL   3          HG11      VAL   3  -3.914 -16.519  -8.433
   20   2HG1  VAL   3          HG13      VAL   3  -4.779 -17.597  -7.337
   21   3HG1  VAL   3          HG12      VAL   3  -5.667 -16.667  -8.544
   22   1HG2  VAL   3          HG23      VAL   3  -4.740 -16.688  -5.088
   23   2HG2  VAL   3          HG22      VAL   3  -5.740 -15.251  -4.875
   24   3HG2  VAL   3          HG21      VAL   3  -6.387 -16.660  -5.717
   25    H    ASP   4           HN       ASP   4  -2.063 -12.833  -6.847
   26    HA   ASP   4           HA       ASP   4  -2.157 -10.560  -6.267
   27   1HB   ASP   4           HB2      ASP   4  -5.117 -11.152  -6.532
   28   2HB   ASP   4           HB1      ASP   4  -4.466  -9.534  -6.261
   29    HA   PRO   5           HA       PRO   5  -2.140 -10.751  -1.929
   30   1HB   PRO   5           HB2      PRO   5  -2.552  -7.928  -1.643
   31   2HB   PRO   5           HB1      PRO   5  -1.036  -8.824  -1.488
   32   1HG   PRO   5           HG2      PRO   5  -1.839  -7.066  -3.624
   33   2HG   PRO   5           HG1      PRO   5  -0.315  -7.946  -3.455
   34   1HD   PRO   5           HD2      PRO   5  -2.471  -8.497  -5.275
   35   2HD   PRO   5           HD1      PRO   5  -0.949  -9.390  -5.086
   36    H    CYS   6           HN       CYS   6  -4.213  -7.939  -2.612
   37    HA   CYS   6           HA       CYS   6  -6.370  -9.265  -1.049
   38   1HB   CYS   6           HB2      CYS   6  -6.500  -6.409  -1.972
   39   2HB   CYS   6           HB1      CYS   6  -7.162  -7.138  -0.507
   40    H    PHE   7           HN       PHE   7  -5.479  -8.544  -4.253
   41    HA   PHE   7           HA       PHE   7  -6.702  -8.483  -6.270
   42   1HB   PHE   7           HB2      PHE   7  -6.807 -10.860  -5.800
   43   2HB   PHE   7           HB1      PHE   7  -8.150 -10.619  -4.677
   44    HD1  PHE   7           HD1      PHE   7  -7.243  -9.745  -8.219
   45    HD2  PHE   7           HD2      PHE   7 -10.291 -11.037  -5.482
   46    HE1  PHE   7           HE1      PHE   7  -8.851  -9.929 -10.098
   47    HE2  PHE   7           HE2      PHE   7 -11.899 -11.223  -7.362
   48    HZ   PHE   7           HZ       PHE   7 -11.179 -10.669  -9.669
   49    H    ARG   8           HN       ARG   8  -7.628  -6.382  -6.138
   50    HA   ARG   8           HA       ARG   8 -10.368  -6.091  -6.405
   51   1HB   ARG   8           HB2      ARG   8  -9.671  -6.591  -3.649
   52   2HB   ARG   8           HB1      ARG   8 -10.347  -4.970  -3.805
   53   1HG   ARG   8           HG2      ARG   8 -12.332  -5.826  -4.888
   54   2HG   ARG   8           HG1      ARG   8 -11.638  -7.444  -4.981
   55   1HD   ARG   8           HD2      ARG   8 -13.234  -7.262  -3.101
   56   2HD   ARG   8           HD1      ARG   8 -11.600  -7.583  -2.524
   57    HE   ARG   8           HE       ARG   8 -11.781  -4.820  -2.479
   58   1HH1  ARG   8          HH21      ARG   8 -14.439  -4.451  -1.876
   59   2HH1  ARG   8          HH22      ARG   8 -14.649  -4.899  -0.216
   60   1HH2  ARG   8          HH11      ARG   8 -11.689  -6.696  -0.049
   61   2HH2  ARG   8          HH12      ARG   8 -13.094  -6.170   0.818
   62    H    ALA   9           HN       ALA   9  -8.076  -4.384  -4.242
   63    HA   ALA   9           HA       ALA   9  -8.500  -1.948  -5.919
   64   1HB   ALA   9           HB2      ALA   9  -8.987  -1.954  -3.378
   65   2HB   ALA   9           HB1      ALA   9  -7.237  -1.999  -3.180
   66   3HB   ALA   9           HB3      ALA   9  -7.994  -0.642  -4.008
   67    H    ASN  10           HN       ASN  10  -6.626  -4.258  -6.406
   68    HA   ASN  10           HA       ASN  10  -4.405  -4.578  -7.102
   69   1HB   ASN  10           HB2      ASN  10  -5.189  -1.871  -7.805
   70   2HB   ASN  10           HB1      ASN  10  -3.458  -1.962  -7.477
   71   1HD2  ASN  10          HD22      ASN  10  -2.987  -3.211 -10.736
   72   2HD2  ASN  10          HD21      ASN  10  -2.563  -2.053  -9.570
   73    H    CYS  11           HN       CYS  11  -3.250  -5.306  -5.323
   74    HA   CYS  11           HA       CYS  11  -1.952  -3.184  -3.674
   75   1HB   CYS  11           HB2      CYS  11  -2.616  -5.835  -2.441
   76   2HB   CYS  11           HB1      CYS  11  -2.420  -4.261  -1.666
   77    H    GLU  12           HN       GLU  12  -0.114  -4.435  -2.290
   78    HA   GLU  12           HA       GLU  12   1.224  -6.433  -4.033
   79   1HB   GLU  12           HB2      GLU  12   1.898  -3.785  -4.243
   80   2HB   GLU  12           HB1      GLU  12   3.038  -4.340  -3.017
   81   1HG   GLU  12           HG2      GLU  12   2.630  -6.021  -5.463
   82   2HG   GLU  12           HG1      GLU  12   3.623  -4.568  -5.590
   83    H    TYR  13           HN       TYR  13   0.035  -6.124  -1.144
   84    HA   TYR  13           HA       TYR  13   1.888  -7.929   0.087
   85   1HB   TYR  13           HB2      TYR  13   3.227  -5.823   0.232
   86   2HB   TYR  13           HB1      TYR  13   1.954  -5.121   1.228
   87    HD1  TYR  13           HD1      TYR  13   1.514  -5.967   3.494
   88    HD2  TYR  13           HD2      TYR  13   4.664  -7.597   1.073
   89    HE1  TYR  13           HE1      TYR  13   2.482  -7.066   5.496
   90    HE2  TYR  13           HE2      TYR  13   5.634  -8.697   3.074
   91    HH   TYR  13           HH       TYR  13   4.264  -9.437   5.607
   92    H    GLN  14           HN       GLN  14   0.384  -5.402   2.051
   93    HA   GLN  14           HA       GLN  14  -1.506  -7.479   3.047
   94   1HB   GLN  14           HB2      GLN  14  -0.020  -5.283   4.279
   95   2HB   GLN  14           HB1      GLN  14  -1.727  -5.274   4.720
   96   1HG   GLN  14           HG2      GLN  14  -0.204  -7.862   4.781
   97   2HG   GLN  14           HG1      GLN  14  -0.038  -6.725   6.119
   98   1HE2  GLN  14          HE22      GLN  14  -3.332  -7.276   7.348
   99   2HE2  GLN  14          HE21      GLN  14  -1.963  -6.275   7.425
  100    H    CYS  15           HN       CYS  15  -3.492  -6.053   4.126
  101    HA   CYS  15           HA       CYS  15  -4.590  -4.373   1.919
  102   1HB   CYS  15           HB2      CYS  15  -6.248  -6.380   3.447
  103   2HB   CYS  15           HB1      CYS  15  -6.641  -5.565   1.935
  104    H    GLN  16           HN       GLN  16  -5.615  -2.549   2.655
  105    HA   GLN  16           HA       GLN  16  -6.467  -2.426   5.498
  106   1HB   GLN  16           HB2      GLN  16  -4.087  -1.257   4.564
  107   2HB   GLN  16           HB1      GLN  16  -5.241   0.073   4.673
  108   1HG   GLN  16           HG2      GLN  16  -4.727  -1.923   6.897
  109   2HG   GLN  16           HG1      GLN  16  -3.989  -0.323   6.808
  110   1HE2  GLN  16          HE22      GLN  16  -7.498  -0.538   8.566
  111   2HE2  GLN  16          HE21      GLN  16  -6.345  -1.780   8.472
  112    HA   PRO  17           HA       PRO  17  -9.805  -1.120   2.611
  113   1HB   PRO  17           HB2      PRO  17 -11.388  -0.777   4.986
  114   2HB   PRO  17           HB1      PRO  17 -11.558  -2.014   3.732
  115   1HG   PRO  17           HG2      PRO  17 -10.568  -2.355   6.411
  116   2HG   PRO  17           HG1      PRO  17 -10.724  -3.584   5.148
  117   1HD   PRO  17           HD2      PRO  17  -8.306  -2.380   6.152
  118   2HD   PRO  17           HD1      PRO  17  -8.467  -3.618   4.892
  119    H    LEU  18           HN       LEU  18  -9.129   0.946   2.052
  120    HA   LEU  18           HA       LEU  18  -9.028   3.284   2.176
  121   1HB   LEU  18           HB2      LEU  18 -10.519   2.959   4.789
  122   2HB   LEU  18           HB1      LEU  18 -10.400   4.420   3.808
  123    HG   LEU  18           HG       LEU  18 -11.420   1.993   2.430
  124   1HD1  LEU  18          HD13      LEU  18 -12.471   2.405   4.892
  125   2HD1  LEU  18          HD12      LEU  18 -13.461   3.522   3.953
  126   3HD1  LEU  18          HD11      LEU  18 -13.421   1.811   3.531
  127   1HD2  LEU  18          HD23      LEU  18 -11.967   4.963   2.460
  128   2HD2  LEU  18          HD22      LEU  18 -11.347   3.977   1.136
  129   3HD2  LEU  18          HD21      LEU  18 -13.038   3.843   1.619
  130    H    ASN  19           HN       ASN  19  -6.724   2.756   2.553
  131    HA   ASN  19           HA       ASN  19  -5.694   2.831   5.281
  132   1HB   ASN  19           HB2      ASN  19  -4.407   1.572   3.701
  133   2HB   ASN  19           HB1      ASN  19  -4.375   2.918   2.557
  134   1HD2  ASN  19          HD22      ASN  19  -2.311   3.958   5.902
  135   2HD2  ASN  19          HD21      ASN  19  -3.973   3.621   5.967
  136    H    GLN  20           HN       GLN  20  -6.738   4.908   5.871
  137    HA   GLN  20           HA       GLN  20  -6.527   7.191   6.366
  138   1HB   GLN  20           HB2      GLN  20  -3.858   6.385   5.422
  139   2HB   GLN  20           HB1      GLN  20  -4.213   8.093   5.169
  140   1HG   GLN  20           HG2      GLN  20  -4.763   8.380   7.519
  141   2HG   GLN  20           HG1      GLN  20  -4.583   6.647   7.806
  142   1HE2  GLN  20          HE22      GLN  20  -1.198   8.914   7.224
  143   2HE2  GLN  20          HE21      GLN  20  -2.685   9.476   6.627
  144    H    THR  21           HN       THR  21  -4.683   7.419   3.378
  145    HA   THR  21           HA       THR  21  -7.065   8.684   2.082
  146    HB   THR  21           HB       THR  21  -5.454  10.419   2.689
  147    HG1  THR  21           HG1      THR  21  -6.016  11.163   0.823
  148   1HG2  THR  21          HG22      THR  21  -3.572   8.357   1.937
  149   2HG2  THR  21          HG21      THR  21  -3.228   9.849   1.061
  150   3HG2  THR  21          HG23      THR  21  -3.282   9.854   2.824
  151    H    SER  22           HN       SER  22  -6.725   6.032   1.678
  152    HA   SER  22           HA       SER  22  -5.772   5.935  -1.135
  153   1HB   SER  22           HB2      SER  22  -4.112   5.006   0.747
  154   2HB   SER  22           HB1      SER  22  -5.149   3.588   0.603
  155    HG   SER  22           HG       SER  22  -3.317   3.656  -0.862
  156    H    TYR  23           HN       TYR  23  -6.172   2.902  -0.845
  157    HA   TYR  23           HA       TYR  23  -8.975   2.558  -0.196
  158   1HB   TYR  23           HB2      TYR  23  -9.899   2.282  -2.368
  159   2HB   TYR  23           HB1      TYR  23  -8.984   3.785  -2.447
  160    HD1  TYR  23           HD1      TYR  23  -6.187   2.727  -2.665
  161    HD2  TYR  23           HD2      TYR  23  -9.820   1.454  -4.572
  162    HE1  TYR  23           HE1      TYR  23  -4.875   1.817  -4.555
  163    HE2  TYR  23           HE2      TYR  23  -8.504   0.546  -6.465
  164    HH   TYR  23           HH       TYR  23  -6.211   1.000  -7.496
  165    H    LEU  24           HN       LEU  24  -7.445   1.065   1.029
  166    HA   LEU  24           HA       LEU  24  -6.975  -1.209   1.421
  167   1HB   LEU  24           HB2      LEU  24  -8.997  -1.368  -0.288
  168   2HB   LEU  24           HB1      LEU  24  -7.736  -1.874  -1.404
  169    HG   LEU  24           HG       LEU  24  -8.927  -3.754  -0.157
  170   1HD1  LEU  24          HD13      LEU  24  -6.221  -3.420  -0.854
  171   2HD1  LEU  24          HD12      LEU  24  -6.217  -4.217   0.718
  172   3HD1  LEU  24          HD11      LEU  24  -7.084  -4.940  -0.635
  173   1HD2  LEU  24          HD21      LEU  24  -8.407  -2.163   2.054
  174   2HD2  LEU  24          HD23      LEU  24  -8.916  -3.849   2.101
  175   3HD2  LEU  24          HD22      LEU  24  -7.203  -3.442   2.184
  176    H    CYS  25           HN       CYS  25  -5.206  -2.666   0.878
  177    HA   CYS  25           HA       CYS  25  -3.212  -3.303  -0.238
  178   1HB   CYS  25           HB2      CYS  25  -3.388  -0.783  -1.894
  179   2HB   CYS  25           HB1      CYS  25  -2.494  -2.260  -2.239
  180    H    VAL  26           HN       VAL  26  -1.812  -2.999   1.443
  181    HA   VAL  26           HA       VAL  26  -0.994  -0.217   2.126
  182    HB   VAL  26           HB       VAL  26   0.067  -2.525   3.677
  183   1HG1  VAL  26          HG12      VAL  26  -0.770   0.300   4.077
  184   2HG1  VAL  26          HG11      VAL  26  -0.984  -0.783   5.451
  185   3HG1  VAL  26          HG13      VAL  26   0.615  -0.568   4.739
  186   1HG2  VAL  26          HG23      VAL  26  -2.820  -2.053   3.235
  187   2HG2  VAL  26          HG22      VAL  26  -1.994  -3.491   3.835
  188   3HG2  VAL  26          HG21      VAL  26  -2.340  -2.153   4.928
  189    H    CYS  27           HN       CYS  27   1.583  -0.800   3.136
  190    HA   CYS  27           HA       CYS  27   3.001  -1.231   0.574
  191   1HB   CYS  27           HB2      CYS  27   3.472   0.388   2.901
  192   2HB   CYS  27           HB1      CYS  27   4.845  -0.696   2.678
  193    H    ALA  28           HN       ALA  28   4.309  -2.046   3.760
  194    HA   ALA  28           HA       ALA  28   3.956  -4.829   3.776
  195   1HB   ALA  28           HB1      ALA  28   5.167  -4.756   1.583
  196   2HB   ALA  28           HB3      ALA  28   6.541  -4.017   2.402
  197   3HB   ALA  28           HB2      ALA  28   6.049  -5.660   2.809
  198    H    GLU  29           HN       GLU  29   6.913  -5.259   4.398
  199    HA   GLU  29           HA       GLU  29   6.811  -4.001   7.089
  200   1HB   GLU  29           HB2      GLU  29   7.142  -6.528   6.667
  201   2HB   GLU  29           HB1      GLU  29   8.774  -6.090   6.161
  202   1HG   GLU  29           HG2      GLU  29   7.923  -4.858   8.701
  203   2HG   GLU  29           HG1      GLU  29   8.048  -6.617   8.754
  204    H    GLY  30           HN       GLY  30   9.414  -4.845   4.776
  205   1HA   GLY  30           HA2      GLY  30  10.834  -2.364   5.604
  206   2HA   GLY  30           HA1      GLY  30  11.565  -3.721   4.740
  207    H    PHE  31           HN       PHE  31   8.947  -1.325   4.283
  208    HA   PHE  31           HA       PHE  31  10.019  -0.676   1.624
  209   1HB   PHE  31           HB2      PHE  31   7.324  -1.987   2.053
  210   2HB   PHE  31           HB1      PHE  31   7.725  -1.080   0.596
  211    HD1  PHE  31           HD2      PHE  31   8.652  -4.023   2.659
  212    HD2  PHE  31           HD1      PHE  31   9.162  -1.987  -1.089
  213    HE1  PHE  31           HE2      PHE  31   9.812  -6.011   1.737
  214    HE2  PHE  31           HE1      PHE  31  10.322  -3.975  -2.011
  215    HZ   PHE  31           HZ       PHE  31  10.647  -5.988  -0.599
  216    H    ALA  32           HN       ALA  32   9.880   1.498   1.500
  217    HA   ALA  32           HA       ALA  32   8.020   2.948   3.274
  218   1HB   ALA  32           HB2      ALA  32  10.587   3.477   2.164
  219   2HB   ALA  32           HB1      ALA  32   9.481   4.687   1.514
  220   3HB   ALA  32           HB3      ALA  32   9.654   4.498   3.259
  221    HA   PRO  33           HA       PRO  33   5.248   3.037  -0.197
  222   1HB   PRO  33           HB2      PRO  33   3.393   4.618   1.335
  223   2HB   PRO  33           HB1      PRO  33   3.264   2.909   0.898
  224   1HG   PRO  33           HG2      PRO  33   3.838   4.024   3.488
  225   2HG   PRO  33           HG1      PRO  33   3.713   2.315   3.045
  226   1HD   PRO  33           HD2      PRO  33   6.095   3.799   3.685
  227   2HD   PRO  33           HD1      PRO  33   5.966   2.089   3.226
  228    H    ILE  34           HN       ILE  34   5.890   4.497  -1.731
  229    HA   ILE  34           HA       ILE  34   6.977   7.013  -1.448
  230    HB   ILE  34           HB       ILE  34   5.486   7.493  -3.663
  231   1HG1  ILE  34          HG12      ILE  34   5.714   4.472  -3.548
  232   2HG1  ILE  34          HG11      ILE  34   4.210   5.338  -3.223
  233   1HG2  ILE  34          HG23      ILE  34   8.085   6.675  -3.048
  234   2HG2  ILE  34          HG22      ILE  34   7.538   5.521  -4.265
  235   3HG2  ILE  34          HG21      ILE  34   7.512   7.250  -4.614
  236   1HD1  ILE  34          HD13      ILE  34   4.933   6.509  -5.559
  237   2HD1  ILE  34          HD12      ILE  34   5.632   4.907  -5.790
  238   3HD1  ILE  34          HD11      ILE  34   3.905   5.077  -5.474
  239    HA   PRO  35           HA       PRO  35   4.053   9.664   0.332
  240   1HB   PRO  35           HB2      PRO  35   4.555  11.909  -1.376
  241   2HB   PRO  35           HB1      PRO  35   5.186  11.623   0.251
  242   1HG   PRO  35           HG2      PRO  35   6.616  11.483  -2.251
  243   2HG   PRO  35           HG1      PRO  35   7.250  11.231  -0.619
  244   1HD   PRO  35           HD2      PRO  35   6.761   9.246  -2.646
  245   2HD   PRO  35           HD1      PRO  35   7.388   8.997  -1.005
  246    H    HIS  36           HN       HIS  36   4.184   9.816  -3.239
  247    HA   HIS  36           HA       HIS  36   1.335  10.558  -3.344
  248   1HB   HIS  36           HB2      HIS  36   1.783  10.340  -5.879
  249   2HB   HIS  36           HB1      HIS  36   2.613  11.637  -5.016
  250    HD1  HIS  36           HD1      HIS  36   4.615  11.626  -6.680
  251    HD2  HIS  36           HD2      HIS  36   4.029   7.985  -4.734
  252    HE1  HIS  36           HE1      HIS  36   6.685  10.236  -7.121
  253    H    GLU  37           HN       GLU  37   2.209   7.890  -2.270
  254    HA   GLU  37           HA       GLU  37   0.138   6.296  -3.389
  255   1HB   GLU  37           HB2      GLU  37   2.435   6.375  -5.029
  256   2HB   GLU  37           HB1      GLU  37   2.472   4.808  -4.221
  257   1HG   GLU  37           HG2      GLU  37   1.067   4.215  -5.926
  258   2HG   GLU  37           HG1      GLU  37  -0.153   4.926  -4.870
  259    HA   PRO  38           HA       PRO  38   1.762   4.341   0.240
  260   1HB   PRO  38           HB2      PRO  38  -0.870   3.572   1.078
  261   2HB   PRO  38           HB1      PRO  38   0.124   4.895   1.705
  262   1HG   PRO  38           HG2      PRO  38  -2.235   5.085   0.061
  263   2HG   PRO  38           HG1      PRO  38  -1.249   6.404   0.706
  264   1HD   PRO  38           HD2      PRO  38  -1.399   5.481  -2.018
  265   2HD   PRO  38           HD1      PRO  38  -0.414   6.806  -1.366
  266    H    HIS  39           HN       HIS  39  -0.838   2.878  -1.719
  267    HA   HIS  39           HA       HIS  39  -0.457   0.185  -0.842
  268   1HB   HIS  39           HB2      HIS  39  -1.571  -0.411  -3.008
  269   2HB   HIS  39           HB1      HIS  39  -2.442   0.829  -2.103
  270    HD1  HIS  39           HD1      HIS  39  -2.956   2.925  -3.367
  271    HD2  HIS  39           HD2      HIS  39   0.230   0.846  -5.065
  272    HE1  HIS  39           HE1      HIS  39  -2.303   4.196  -5.460
  273    H    ARG  40           HN       ARG  40   1.467   2.228  -2.808
  274    HA   ARG  40           HA       ARG  40   2.980  -0.127  -3.852
  275   1HB   ARG  40           HB2      ARG  40   2.179   2.387  -5.045
  276   2HB   ARG  40           HB1      ARG  40   3.934   2.223  -5.081
  277   1HG   ARG  40           HG2      ARG  40   3.609  -0.105  -6.012
  278   2HG   ARG  40           HG1      ARG  40   1.892   0.270  -6.169
  279   1HD   ARG  40           HD2      ARG  40   4.092   1.949  -7.403
  280   2HD   ARG  40           HD1      ARG  40   3.229   0.675  -8.271
  281    HE   ARG  40           HE       ARG  40   1.201   2.273  -7.283
  282   1HH1  ARG  40          HH21      ARG  40   2.227   4.775  -7.327
  283   2HH1  ARG  40          HH22      ARG  40   2.407   5.251  -8.983
  284   1HH2  ARG  40          HH11      ARG  40   2.220   2.013 -10.209
  285   2HH2  ARG  40          HH12      ARG  40   2.401   3.686 -10.614
  286    H    CYS  41           HN       CYS  41   5.365   0.078  -3.772
  287    HA   CYS  41           HA       CYS  41   6.324   2.052  -1.757
  288   1HB   CYS  41           HB2      CYS  41   7.268  -0.796  -1.621
  289   2HB   CYS  41           HB1      CYS  41   7.282   0.444  -0.365
  290    H    GLN  42           HN       GLN  42   8.843   1.766  -1.588
  291    HA   GLN  42           HA       GLN  42   9.999   1.123  -4.256
  292   1HB   GLN  42           HB2      GLN  42   9.461   3.718  -3.541
  293   2HB   GLN  42           HB1      GLN  42  11.118   3.532  -2.970
  294   1HG   GLN  42           HG2      GLN  42  11.605   2.499  -5.283
  295   2HG   GLN  42           HG1      GLN  42  10.058   3.189  -5.774
  296   1HE2  GLN  42          HE22      GLN  42  11.516   6.551  -4.710
  297   2HE2  GLN  42          HE21      GLN  42  10.345   5.562  -3.983
  298    H    MET  43           HN       MET  43  10.025   0.010  -1.412
  299    HA   MET  43           HA       MET  43  11.608  -1.040  -0.032
  300   1HB   MET  43           HB2      MET  43  12.774  -0.912  -2.675
  301   2HB   MET  43           HB1      MET  43  14.032  -0.715  -1.455
  302   1HG   MET  43           HG2      MET  43  13.715  -2.823  -0.585
  303   2HG   MET  43           HG1      MET  43  11.998  -2.845  -0.989
  304   1HE   MET  43           HE2      MET  43  15.434  -2.794  -1.904
  305   2HE   MET  43           HE1      MET  43  15.598  -4.338  -2.735
  306   3HE   MET  43           HE3      MET  43  15.504  -2.835  -3.664
  307    H    PHE  44           HN       PHE  44  12.386  -0.085   1.778
  308    HA   PHE  44           HA       PHE  44  13.020   2.666   1.991
  309   1HB   PHE  44           HB2      PHE  44  12.639   0.683   3.792
  310   2HB   PHE  44           HB1      PHE  44  14.396   0.815   3.865
  311    HD1  PHE  44           HD1      PHE  44  15.433   3.116   4.259
  312    HD2  PHE  44           HD2      PHE  44  11.252   2.304   4.824
  313    HE1  PHE  44           HE1      PHE  44  15.223   5.161   5.647
  314    HE2  PHE  44           HE2      PHE  44  11.042   4.349   6.211
  315    HZ   PHE  44           HZ       PHE  44  13.027   5.778   6.622
   
  No H/Q in entry =         315
  Start of MODEL    2
    1   1H    GLU   1           HT1      GLU   1 -12.851 -13.492  -9.375
    2   2H    GLU   1           HT3      GLU   1 -13.980 -12.990 -10.537
    3   3H    GLU   1           HT2      GLU   1 -14.343 -14.294  -9.510
    4    HA   GLU   1           HA       GLU   1 -13.328 -15.760 -10.811
    5   1HB   GLU   1           HB2      GLU   1 -14.058 -13.484 -12.385
    6   2HB   GLU   1           HB1      GLU   1 -12.556 -14.143 -13.035
    7   1HG   GLU   1           HG2      GLU   1 -14.366 -16.287 -12.335
    8   2HG   GLU   1           HG1      GLU   1 -15.157 -15.153 -13.430
    9    HA   PRO   2           HA       PRO   2  -8.995 -13.946 -11.646
   10   1HB   PRO   2           HB2      PRO   2  -8.731 -11.420 -10.283
   11   2HB   PRO   2           HB1      PRO   2  -8.566 -11.750 -12.014
   12   1HG   PRO   2           HG2      PRO   2 -10.724 -10.392 -10.688
   13   2HG   PRO   2           HG1      PRO   2 -10.572 -10.759 -12.412
   14   1HD   PRO   2           HD2      PRO   2 -12.338 -11.985 -10.494
   15   2HD   PRO   2           HD1      PRO   2 -12.187 -12.342 -12.226
   16    H    VAL   3           HN       VAL   3  -7.152 -13.095  -9.871
   17    HA   VAL   3           HA       VAL   3  -8.022 -14.027  -7.179
   18    HB   VAL   3           HB       VAL   3  -7.044 -15.981  -8.288
   19   1HG1  VAL   3          HG13      VAL   3  -5.461 -14.098  -9.582
   20   2HG1  VAL   3          HG12      VAL   3  -4.328 -14.910  -8.501
   21   3HG1  VAL   3          HG11      VAL   3  -5.258 -15.848  -9.670
   22   1HG2  VAL   3          HG22      VAL   3  -6.157 -14.825  -5.872
   23   2HG2  VAL   3          HG21      VAL   3  -6.039 -16.521  -6.342
   24   3HG2  VAL   3          HG23      VAL   3  -4.703 -15.419  -6.674
   25    H    ASP   4           HN       ASP   4  -7.621 -11.366  -7.851
   26    HA   ASP   4           HA       ASP   4  -4.955 -10.403  -7.474
   27   1HB   ASP   4           HB2      ASP   4  -7.604  -9.287  -7.682
   28   2HB   ASP   4           HB1      ASP   4  -6.748  -8.524  -6.339
   29    HA   PRO   5           HA       PRO   5  -3.899 -11.384  -3.382
   30   1HB   PRO   5           HB2      PRO   5  -3.067  -8.689  -2.798
   31   2HB   PRO   5           HB1      PRO   5  -2.053 -10.106  -3.101
   32   1HG   PRO   5           HG2      PRO   5  -2.488  -7.859  -4.837
   33   2HG   PRO   5           HG1      PRO   5  -1.502  -9.295  -5.148
   34   1HD   PRO   5           HD2      PRO   5  -4.039  -8.610  -6.320
   35   2HD   PRO   5           HD1      PRO   5  -3.047 -10.051  -6.626
   36    H    CYS   6           HN       CYS   6  -4.963  -7.959  -3.422
   37    HA   CYS   6           HA       CYS   6  -6.655  -8.458  -1.076
   38   1HB   CYS   6           HB2      CYS   6  -5.318  -6.308  -1.550
   39   2HB   CYS   6           HB1      CYS   6  -6.586  -5.922  -2.717
   40    H    PHE   7           HN       PHE   7  -7.041  -7.997  -4.537
   41    HA   PHE   7           HA       PHE   7  -8.880  -8.652  -5.871
   42   1HB   PHE   7           HB2      PHE   7  -9.426 -10.159  -3.821
   43   2HB   PHE   7           HB1      PHE   7 -10.591  -8.899  -3.405
   44    HD1  PHE   7           HD2      PHE   7  -9.469 -10.422  -6.650
   45    HD2  PHE   7           HD1      PHE   7 -12.748  -9.529  -4.023
   46    HE1  PHE   7           HE2      PHE   7 -11.056 -11.338  -8.320
   47    HE2  PHE   7           HE1      PHE   7 -14.336 -10.446  -5.694
   48    HZ   PHE   7           HZ       PHE   7 -13.489 -11.350  -7.842
   49    H    ARG   8           HN       ARG   8  -9.592  -6.537  -3.080
   50    HA   ARG   8           HA       ARG   8 -11.260  -4.875  -4.916
   51   1HB   ARG   8           HB2      ARG   8 -11.481  -5.625  -2.091
   52   2HB   ARG   8           HB1      ARG   8 -11.652  -3.890  -2.357
   53   1HG   ARG   8           HG2      ARG   8 -13.218  -6.072  -3.766
   54   2HG   ARG   8           HG1      ARG   8 -13.843  -4.977  -2.533
   55   1HD   ARG   8           HD2      ARG   8 -14.385  -3.549  -4.187
   56   2HD   ARG   8           HD1      ARG   8 -12.659  -3.311  -4.461
   57    HE   ARG   8           HE       ARG   8 -13.224  -5.626  -5.863
   58   1HH1  ARG   8          HH11      ARG   8 -12.873  -2.538  -6.687
   59   2HH1  ARG   8          HH12      ARG   8 -14.091  -2.470  -7.916
   60   1HH2  ARG   8          HH21      ARG   8 -15.517  -5.509  -7.045
   61   2HH2  ARG   8          HH22      ARG   8 -15.588  -4.151  -8.119
   62    H    ALA   9           HN       ALA   9  -8.509  -4.627  -5.206
   63    HA   ALA   9           HA       ALA   9  -7.993  -1.918  -5.145
   64   1HB   ALA   9           HB1      ALA   9  -7.467  -3.198  -2.474
   65   2HB   ALA   9           HB3      ALA   9  -6.446  -1.869  -3.025
   66   3HB   ALA   9           HB2      ALA   9  -8.182  -1.626  -2.831
   67    H    ASN  10           HN       ASN  10  -5.611  -1.414  -5.327
   68    HA   ASN  10           HA       ASN  10  -4.196  -3.788  -6.435
   69   1HB   ASN  10           HB2      ASN  10  -3.710  -0.815  -6.804
   70   2HB   ASN  10           HB1      ASN  10  -2.749  -2.092  -7.553
   71   1HD2  ASN  10          HD22      ASN  10  -5.230  -2.917  -9.971
   72   2HD2  ASN  10          HD21      ASN  10  -3.804  -3.435  -9.210
   73    H    CYS  11           HN       CYS  11  -3.351  -4.645  -4.486
   74    HA   CYS  11           HA       CYS  11  -1.495  -2.854  -2.979
   75   1HB   CYS  11           HB2      CYS  11  -2.490  -5.567  -2.086
   76   2HB   CYS  11           HB1      CYS  11  -1.774  -4.291  -1.098
   77    H    GLU  12           HN       GLU  12   0.613  -3.722  -2.413
   78    HA   GLU  12           HA       GLU  12   1.522  -5.872  -4.289
   79   1HB   GLU  12           HB2      GLU  12   2.404  -3.481  -4.631
   80   2HB   GLU  12           HB1      GLU  12   3.281  -3.709  -3.117
   81   1HG   GLU  12           HG2      GLU  12   4.909  -4.623  -4.401
   82   2HG   GLU  12           HG1      GLU  12   3.853  -6.033  -4.493
   83    H    TYR  13           HN       TYR  13   0.445  -6.253  -1.601
   84    HA   TYR  13           HA       TYR  13   2.184  -8.165  -0.534
   85   1HB   TYR  13           HB2      TYR  13   3.846  -6.497  -0.080
   86   2HB   TYR  13           HB1      TYR  13   2.643  -5.388   0.581
   87    HD1  TYR  13           HD2      TYR  13   3.996  -8.847   1.127
   88    HD2  TYR  13           HD1      TYR  13   2.341  -5.297   2.891
   89    HE1  TYR  13           HE2      TYR  13   4.356  -9.801   3.386
   90    HE2  TYR  13           HE1      TYR  13   2.703  -6.251   5.151
   91    HH   TYR  13           HH       TYR  13   4.096  -7.924   6.237
   92    H    GLN  14           HN       GLN  14   0.988  -5.622   1.594
   93    HA   GLN  14           HA       GLN  14  -1.071  -7.521   2.588
   94   1HB   GLN  14           HB2      GLN  14   0.548  -5.394   3.768
   95   2HB   GLN  14           HB1      GLN  14  -1.162  -5.218   4.164
   96   1HG   GLN  14           HG2      GLN  14   0.092  -7.932   4.373
   97   2HG   GLN  14           HG1      GLN  14   0.397  -6.754   5.650
   98   1HE2  GLN  14          HE22      GLN  14  -2.788  -8.716   6.336
   99   2HE2  GLN  14          HE21      GLN  14  -1.219  -9.216   5.926
  100    H    CYS  15           HN       CYS  15  -2.927  -5.641   3.594
  101    HA   CYS  15           HA       CYS  15  -3.677  -3.752   1.523
  102   1HB   CYS  15           HB2      CYS  15  -4.294  -5.860   0.391
  103   2HB   CYS  15           HB1      CYS  15  -5.312  -6.295   1.764
  104    H    GLN  16           HN       GLN  16  -4.357  -2.177   2.879
  105    HA   GLN  16           HA       GLN  16  -6.192  -2.942   5.114
  106   1HB   GLN  16           HB2      GLN  16  -5.469  -0.507   5.873
  107   2HB   GLN  16           HB1      GLN  16  -4.418  -1.888   6.193
  108   1HG   GLN  16           HG2      GLN  16  -3.071  -1.399   4.244
  109   2HG   GLN  16           HG1      GLN  16  -4.196  -0.142   3.726
  110   1HE2  GLN  16          HE22      GLN  16  -2.029   0.684   7.132
  111   2HE2  GLN  16          HE21      GLN  16  -2.625  -0.887   6.898
  112    HA   PRO  17           HA       PRO  17  -8.554  -0.744   1.792
  113   1HB   PRO  17           HB2      PRO  17 -10.883  -2.121   2.761
  114   2HB   PRO  17           HB1      PRO  17 -10.066  -2.321   1.204
  115   1HG   PRO  17           HG2      PRO  17 -10.064  -4.135   3.443
  116   2HG   PRO  17           HG1      PRO  17  -9.260  -4.336   1.881
  117   1HD   PRO  17           HD2      PRO  17  -8.042  -3.772   4.423
  118   2HD   PRO  17           HD1      PRO  17  -7.244  -3.947   2.850
  119    H    LEU  18           HN       LEU  18  -8.444   1.250   2.928
  120    HA   LEU  18           HA       LEU  18 -10.683   2.345   4.059
  121   1HB   LEU  18           HB2      LEU  18 -10.067   2.298   6.561
  122   2HB   LEU  18           HB1      LEU  18 -10.819   0.855   5.882
  123    HG   LEU  18           HG       LEU  18  -8.048   0.555   5.442
  124   1HD1  LEU  18          HD11      LEU  18  -8.684   2.011   7.941
  125   2HD1  LEU  18          HD13      LEU  18  -7.642   0.601   8.138
  126   3HD1  LEU  18          HD12      LEU  18  -7.163   1.909   7.054
  127   1HD2  LEU  18          HD22      LEU  18 -10.262  -0.781   6.719
  128   2HD2  LEU  18          HD21      LEU  18  -8.789  -1.484   6.052
  129   3HD2  LEU  18          HD23      LEU  18  -8.823  -0.936   7.728
  130    H    ASN  19           HN       ASN  19  -9.684   4.071   2.979
  131    HA   ASN  19           HA       ASN  19  -7.651   5.493   4.622
  132   1HB   ASN  19           HB2      ASN  19  -6.321   4.499   2.883
  133   2HB   ASN  19           HB1      ASN  19  -7.494   4.958   1.644
  134   1HD2  ASN  19          HD22      ASN  19  -6.189   8.211   1.262
  135   2HD2  ASN  19          HD21      ASN  19  -7.322   7.057   0.747
  136    H    GLN  20           HN       GLN  20  -9.254   6.974   5.299
  137    HA   GLN  20           HA       GLN  20 -10.339   9.060   5.094
  138   1HB   GLN  20           HB2      GLN  20  -8.732   8.949   2.784
  139   2HB   GLN  20           HB1      GLN  20 -10.354   9.349   2.212
  140   1HG   GLN  20           HG2      GLN  20  -8.841  10.791   4.411
  141   2HG   GLN  20           HG1      GLN  20  -9.126  11.400   2.781
  142   1HE2  GLN  20          HE22      GLN  20 -12.068  11.667   5.569
  143   2HE2  GLN  20          HE21      GLN  20 -10.574  10.950   5.937
  144    H    THR  21           HN       THR  21 -11.177   7.696   1.908
  145    HA   THR  21           HA       THR  21 -13.832   6.903   2.964
  146    HB   THR  21           HB       THR  21 -14.923   8.128   1.027
  147    HG1  THR  21           HG1      THR  21 -13.367  10.042   0.570
  148   1HG2  THR  21          HG21      THR  21 -13.546   9.552   3.295
  149   2HG2  THR  21          HG23      THR  21 -14.591  10.424   2.175
  150   3HG2  THR  21          HG22      THR  21 -15.245   9.106   3.148
  151    H    SER  22           HN       SER  22 -11.495   5.464   1.879
  152    HA   SER  22           HA       SER  22 -12.951   3.853  -0.097
  153   1HB   SER  22           HB2      SER  22 -10.230   4.681  -1.000
  154   2HB   SER  22           HB1      SER  22 -11.647   4.250  -1.955
  155    HG   SER  22           HG       SER  22 -12.552   6.258  -1.375
  156    H    TYR  23           HN       TYR  23 -10.323   2.680  -0.978
  157    HA   TYR  23           HA       TYR  23  -9.822   1.112   1.497
  158   1HB   TYR  23           HB2      TYR  23  -8.705   0.191  -1.098
  159   2HB   TYR  23           HB1      TYR  23  -9.491  -0.738   0.179
  160    HD1  TYR  23           HD2      TYR  23 -12.090   0.147   0.544
  161    HD2  TYR  23           HD1      TYR  23  -9.846   0.192  -3.118
  162    HE1  TYR  23           HE2      TYR  23 -14.205   0.157  -0.753
  163    HE2  TYR  23           HE1      TYR  23 -11.960   0.201  -4.414
  164    HH   TYR  23           HH       TYR  23 -14.180   0.021  -4.309
  165    H    LEU  24           HN       LEU  24  -7.338   0.068   0.358
  166    HA   LEU  24           HA       LEU  24  -5.372   1.863  -0.363
  167   1HB   LEU  24           HB2      LEU  24  -5.881   3.403   1.370
  168   2HB   LEU  24           HB1      LEU  24  -6.097   2.120   2.560
  169    HG   LEU  24           HG       LEU  24  -3.637   1.586   2.295
  170   1HD1  LEU  24          HD13      LEU  24  -3.792   3.101   0.038
  171   2HD1  LEU  24          HD12      LEU  24  -3.152   4.287   1.177
  172   3HD1  LEU  24          HD11      LEU  24  -2.284   2.778   0.894
  173   1HD2  LEU  24          HD23      LEU  24  -4.604   3.039   4.121
  174   2HD2  LEU  24          HD22      LEU  24  -2.920   3.391   3.735
  175   3HD2  LEU  24          HD21      LEU  24  -4.200   4.445   3.134
  176    H    CYS  25           HN       CYS  25  -3.210   1.015   0.051
  177    HA   CYS  25           HA       CYS  25  -3.204  -1.660   1.386
  178   1HB   CYS  25           HB2      CYS  25  -1.567  -0.990  -1.067
  179   2HB   CYS  25           HB1      CYS  25  -1.855  -2.579  -0.357
  180    H    VAL  26           HN       VAL  26  -0.608  -2.277   1.433
  181    HA   VAL  26           HA       VAL  26   0.762   0.137   2.549
  182    HB   VAL  26           HB       VAL  26   1.863  -1.651   4.113
  183   1HG1  VAL  26          HG11      VAL  26  -0.645  -0.142   4.266
  184   2HG1  VAL  26          HG13      VAL  26  -0.601  -1.513   5.374
  185   3HG1  VAL  26          HG12      VAL  26   0.655  -0.279   5.449
  186   1HG2  VAL  26          HG22      VAL  26   0.693  -3.517   2.789
  187   2HG2  VAL  26          HG21      VAL  26   0.570  -3.607   4.547
  188   3HG2  VAL  26          HG23      VAL  26  -0.791  -3.009   3.596
  189    H    CYS  27           HN       CYS  27   3.242  -0.642   2.934
  190    HA   CYS  27           HA       CYS  27   4.242  -1.177   0.255
  191   1HB   CYS  27           HB2      CYS  27   5.721  -0.998   2.903
  192   2HB   CYS  27           HB1      CYS  27   6.465  -0.976   1.304
  193    H    ALA  28           HN       ALA  28   6.094  -2.793   2.690
  194    HA   ALA  28           HA       ALA  28   4.836  -5.411   2.259
  195   1HB   ALA  28           HB2      ALA  28   6.573  -4.716   0.328
  196   2HB   ALA  28           HB1      ALA  28   7.725  -5.310   1.523
  197   3HB   ALA  28           HB3      ALA  28   6.451  -6.372   0.923
  198    H    GLU  29           HN       GLU  29   7.530  -6.638   2.944
  199    HA   GLU  29           HA       GLU  29   7.260  -6.674   5.774
  200   1HB   GLU  29           HB2      GLU  29   8.538  -8.326   4.274
  201   2HB   GLU  29           HB1      GLU  29   9.859  -7.158   4.302
  202   1HG   GLU  29           HG2      GLU  29  10.521  -8.065   6.255
  203   2HG   GLU  29           HG1      GLU  29   9.050  -7.419   6.983
  204    H    GLY  30           HN       GLY  30   8.645  -4.390   3.632
  205   1HA   GLY  30           HA2      GLY  30   9.242  -2.563   5.808
  206   2HA   GLY  30           HA1      GLY  30  10.697  -3.147   4.991
  207    H    PHE  31           HN       PHE  31  11.183  -2.346   2.955
  208    HA   PHE  31           HA       PHE  31  11.087  -0.923   1.114
  209   1HB   PHE  31           HB2      PHE  31   8.179  -1.565   1.576
  210   2HB   PHE  31           HB1      PHE  31   8.690  -0.487   0.275
  211    HD1  PHE  31           HD2      PHE  31  10.105  -3.652   1.715
  212    HD2  PHE  31           HD1      PHE  31   8.664  -1.601  -1.772
  213    HE1  PHE  31           HE2      PHE  31  10.700  -5.608   0.322
  214    HE2  PHE  31           HE1      PHE  31   9.258  -3.559  -3.167
  215    HZ   PHE  31           HZ       PHE  31  10.276  -5.566  -2.123
  216    H    ALA  32           HN       ALA  32  11.133   1.267   0.804
  217    HA   ALA  32           HA       ALA  32  10.296   2.938   3.097
  218   1HB   ALA  32           HB2      ALA  32  12.586   3.034   1.805
  219   2HB   ALA  32           HB1      ALA  32  11.674   4.005   0.649
  220   3HB   ALA  32           HB3      ALA  32  11.819   4.535   2.325
  221    HA   PRO  33           HA       PRO  33   6.484   3.458   0.735
  222   1HB   PRO  33           HB2      PRO  33   5.807   5.576   2.558
  223   2HB   PRO  33           HB1      PRO  33   5.083   3.967   2.439
  224   1HG   PRO  33           HG2      PRO  33   6.841   4.955   4.493
  225   2HG   PRO  33           HG1      PRO  33   6.118   3.346   4.364
  226   1HD   PRO  33           HD2      PRO  33   8.867   4.079   3.938
  227   2HD   PRO  33           HD1      PRO  33   8.132   2.470   3.791
  228    H    ILE  34           HN       ILE  34   6.324   4.807  -0.994
  229    HA   ILE  34           HA       ILE  34   8.166   7.086  -1.207
  230    HB   ILE  34           HB       ILE  34   6.311   7.128  -3.373
  231   1HG1  ILE  34          HG12      ILE  34   7.377   4.351  -2.762
  232   2HG1  ILE  34          HG11      ILE  34   5.678   4.822  -2.754
  233   1HG2  ILE  34          HG21      ILE  34   8.847   7.614  -3.184
  234   2HG2  ILE  34          HG23      ILE  34   9.054   5.881  -3.436
  235   3HG2  ILE  34          HG22      ILE  34   8.262   6.863  -4.668
  236   1HD1  ILE  34          HD11      ILE  34   7.206   5.459  -5.223
  237   2HD1  ILE  34          HD13      ILE  34   6.883   3.751  -4.922
  238   3HD1  ILE  34          HD12      ILE  34   5.545   4.894  -5.040
  239    HA   PRO  35           HA       PRO  35   4.944   9.939  -0.374
  240   1HB   PRO  35           HB2      PRO  35   5.882  12.082  -2.029
  241   2HB   PRO  35           HB1      PRO  35   6.239  11.798  -0.321
  242   1HG   PRO  35           HG2      PRO  35   8.018  11.486  -2.557
  243   2HG   PRO  35           HG1      PRO  35   8.361  11.182  -0.848
  244   1HD   PRO  35           HD2      PRO  35   7.971   9.247  -2.961
  245   2HD   PRO  35           HD1      PRO  35   8.383   8.949  -1.261
  246    H    HIS  36           HN       HIS  36   4.884   8.562  -3.326
  247    HA   HIS  36           HA       HIS  36   2.510  10.177  -4.156
  248   1HB   HIS  36           HB2      HIS  36   3.312   9.251  -6.545
  249   2HB   HIS  36           HB1      HIS  36   3.890  10.785  -5.891
  250    HD1  HIS  36           HD1      HIS  36   5.095   7.630  -7.183
  251    HD2  HIS  36           HD2      HIS  36   6.461  10.370  -4.354
  252    HE1  HIS  36           HE1      HIS  36   7.557   7.142  -6.844
  253    H    GLU  37           HN       GLU  37   3.681   7.147  -3.241
  254    HA   GLU  37           HA       GLU  37   1.125   5.907  -4.000
  255   1HB   GLU  37           HB2      GLU  37   3.627   4.476  -4.870
  256   2HB   GLU  37           HB1      GLU  37   1.965   4.216  -5.396
  257   1HG   GLU  37           HG2      GLU  37   1.969   6.392  -6.542
  258   2HG   GLU  37           HG1      GLU  37   3.621   6.683  -5.997
  259    HA   PRO  38           HA       PRO  38   2.437   4.045  -0.206
  260   1HB   PRO  38           HB2      PRO  38  -0.216   3.020   0.240
  261   2HB   PRO  38           HB1      PRO  38   0.571   4.388   1.039
  262   1HG   PRO  38           HG2      PRO  38  -1.547   4.474  -0.903
  263   2HG   PRO  38           HG1      PRO  38  -0.743   5.838  -0.114
  264   1HD   PRO  38           HD2      PRO  38  -0.479   4.978  -2.849
  265   2HD   PRO  38           HD1      PRO  38   0.327   6.342  -2.052
  266    H    HIS  39           HN       HIS  39  -0.111   2.211  -1.950
  267    HA   HIS  39           HA       HIS  39   0.657  -0.376  -1.260
  268   1HB   HIS  39           HB2      HIS  39  -0.260  -1.063  -3.501
  269   2HB   HIS  39           HB1      HIS  39  -1.328   0.016  -2.604
  270    HD1  HIS  39           HD1      HIS  39  -2.240   1.839  -4.020
  271    HD2  HIS  39           HD2      HIS  39   1.573   0.706  -5.269
  272    HE1  HIS  39           HE1      HIS  39  -1.679   3.291  -6.019
  273    H    ARG  40           HN       ARG  40   2.277   1.878  -3.349
  274    HA   ARG  40           HA       ARG  40   4.230  -0.234  -4.148
  275   1HB   ARG  40           HB2      ARG  40   3.186   2.208  -5.457
  276   2HB   ARG  40           HB1      ARG  40   4.928   1.970  -5.607
  277   1HG   ARG  40           HG2      ARG  40   4.643  -0.184  -6.609
  278   2HG   ARG  40           HG1      ARG  40   2.928  -0.220  -6.199
  279   1HD   ARG  40           HD2      ARG  40   3.236   2.144  -7.658
  280   2HD   ARG  40           HD1      ARG  40   4.244   0.972  -8.509
  281    HE   ARG  40           HE       ARG  40   1.547   1.022  -8.900
  282   1HH1  ARG  40          HH11      ARG  40   3.694  -1.345  -9.164
  283   2HH1  ARG  40          HH12      ARG  40   2.699  -2.651  -8.614
  284   1HH2  ARG  40          HH21      ARG  40   0.221  -0.580  -7.351
  285   2HH2  ARG  40          HH22      ARG  40   0.732  -2.218  -7.588
  286    H    CYS  41           HN       CYS  41   6.334  -0.042  -3.414
  287    HA   CYS  41           HA       CYS  41   7.214   2.514  -2.215
  288   1HB   CYS  41           HB2      CYS  41   7.165  -0.072  -0.639
  289   2HB   CYS  41           HB1      CYS  41   7.755   1.493  -0.067
  290    H    GLN  42           HN       GLN  42   9.560   2.422  -1.649
  291    HA   GLN  42           HA       GLN  42  10.993   0.861  -3.688
  292   1HB   GLN  42           HB2      GLN  42  12.308   2.667  -1.672
  293   2HB   GLN  42           HB1      GLN  42  12.780   2.339  -3.340
  294   1HG   GLN  42           HG2      GLN  42  10.711   3.513  -4.110
  295   2HG   GLN  42           HG1      GLN  42  10.365   3.931  -2.432
  296   1HE2  GLN  42          HE22      GLN  42  12.285   6.857  -2.838
  297   2HE2  GLN  42          HE21      GLN  42  10.814   6.163  -2.352
  298    H    MET  43           HN       MET  43  13.440   0.915  -1.915
  299    HA   MET  43           HA       MET  43  12.716  -1.398  -0.162
  300   1HB   MET  43           HB2      MET  43  14.257  -1.574  -2.427
  301   2HB   MET  43           HB1      MET  43  15.482  -1.318  -1.183
  302   1HG   MET  43           HG2      MET  43  15.267  -3.451  -0.512
  303   2HG   MET  43           HG1      MET  43  13.557  -3.179  -0.173
  304   1HE   MET  43           HE1      MET  43  15.955  -5.096  -1.617
  305   2HE   MET  43           HE3      MET  43  15.378  -5.845  -3.112
  306   3HE   MET  43           HE2      MET  43  16.138  -4.257  -3.156
  307    H    PHE  44           HN       PHE  44  12.759  -0.374   1.823
  308    HA   PHE  44           HA       PHE  44  14.732   1.649   2.489
  309   1HB   PHE  44           HB2      PHE  44  12.337   1.175   3.505
  310   2HB   PHE  44           HB1      PHE  44  13.239   0.109   4.584
  311    HD1  PHE  44           HD2      PHE  44  15.663   1.319   5.255
  312    HD2  PHE  44           HD1      PHE  44  11.929   3.274   4.425
  313    HE1  PHE  44           HE2      PHE  44  16.395   3.282   6.584
  314    HE2  PHE  44           HE1      PHE  44  12.661   5.236   5.754
  315    HZ   PHE  44           HZ       PHE  44  14.894   5.240   6.833
   
  No H/Q in entry =         315
  Start of MODEL    3
    1   1H    GLU   1           HT1      GLU   1 -20.755  -8.418  -1.845
    2   2H    GLU   1           HT3      GLU   1 -20.699  -8.775  -0.187
    3   3H    GLU   1           HT2      GLU   1 -21.132  -7.215  -0.705
    4    HA   GLU   1           HA       GLU   1 -19.027  -6.604  -0.527
    5   1HB   GLU   1           HB2      GLU   1 -18.646  -9.560  -0.041
    6   2HB   GLU   1           HB1      GLU   1 -17.275  -8.450  -0.081
    7   1HG   GLU   1           HG2      GLU   1 -17.705  -7.893   2.054
    8   2HG   GLU   1           HG1      GLU   1 -19.255  -7.230   1.540
    9    HA   PRO   2           HA       PRO   2 -18.165  -7.805  -4.805
   10   1HB   PRO   2           HB2      PRO   2 -18.643  -5.118  -5.723
   11   2HB   PRO   2           HB1      PRO   2 -19.579  -6.577  -6.079
   12   1HG   PRO   2           HG2      PRO   2 -20.325  -4.390  -4.368
   13   2HG   PRO   2           HG1      PRO   2 -21.244  -5.862  -4.709
   14   1HD   PRO   2           HD2      PRO   2 -19.880  -5.160  -2.273
   15   2HD   PRO   2           HD1      PRO   2 -20.800  -6.637  -2.622
   16    H    VAL   3           HN       VAL   3 -16.158  -7.365  -3.015
   17    HA   VAL   3           HA       VAL   3 -14.304  -5.662  -4.579
   18    HB   VAL   3           HB       VAL   3 -15.169  -4.228  -2.743
   19   1HG1  VAL   3          HG12      VAL   3 -15.132  -6.583  -1.282
   20   2HG1  VAL   3          HG11      VAL   3 -13.758  -5.689  -0.631
   21   3HG1  VAL   3          HG13      VAL   3 -15.367  -4.968  -0.612
   22   1HG2  VAL   3          HG23      VAL   3 -12.507  -4.729  -3.452
   23   2HG2  VAL   3          HG22      VAL   3 -13.109  -3.305  -2.602
   24   3HG2  VAL   3          HG21      VAL   3 -12.489  -4.683  -1.689
   25    H    ASP   4           HN       ASP   4 -12.232  -6.515  -4.627
   26    HA   ASP   4           HA       ASP   4 -11.792  -8.974  -2.982
   27   1HB   ASP   4           HB2      ASP   4 -11.900  -8.968  -5.655
   28   2HB   ASP   4           HB1      ASP   4 -10.213  -8.480  -5.467
   29    HA   PRO   5           HA       PRO   5  -9.068  -5.627  -1.342
   30   1HB   PRO   5           HB2      PRO   5  -8.552  -7.538   0.751
   31   2HB   PRO   5           HB1      PRO   5  -9.402  -5.992   0.869
   32   1HG   PRO   5           HG2      PRO   5 -10.538  -8.623   0.987
   33   2HG   PRO   5           HG1      PRO   5 -11.391  -7.075   1.053
   34   1HD   PRO   5           HD2      PRO   5 -11.333  -8.970  -1.117
   35   2HD   PRO   5           HD1      PRO   5 -12.201  -7.425  -1.037
   36    H    CYS   6           HN       CYS   6  -6.763  -5.686  -1.336
   37    HA   CYS   6           HA       CYS   6  -4.620  -6.538  -1.763
   38   1HB   CYS   6           HB2      CYS   6  -6.104  -8.861  -0.830
   39   2HB   CYS   6           HB1      CYS   6  -4.933  -9.306  -2.074
   40    H    PHE   7           HN       PHE   7  -7.255  -6.623  -3.716
   41    HA   PHE   7           HA       PHE   7  -5.558  -7.273  -6.060
   42   1HB   PHE   7           HB2      PHE   7  -6.850  -9.302  -5.641
   43   2HB   PHE   7           HB1      PHE   7  -8.344  -8.364  -5.568
   44    HD1  PHE   7           HD1      PHE   7  -5.643  -7.552  -7.936
   45    HD2  PHE   7           HD2      PHE   7  -9.405  -9.556  -7.415
   46    HE1  PHE   7           HE1      PHE   7  -5.883  -7.741 -10.398
   47    HE2  PHE   7           HE2      PHE   7  -9.645  -9.747  -9.876
   48    HZ   PHE   7           HZ       PHE   7  -7.884  -8.839 -11.368
   49    H    ARG   8           HN       ARG   8  -8.514  -5.778  -4.795
   50    HA   ARG   8           HA       ARG   8  -8.864  -4.241  -7.294
   51   1HB   ARG   8           HB2      ARG   8 -10.495  -4.845  -4.902
   52   2HB   ARG   8           HB1      ARG   8 -10.703  -3.217  -5.551
   53   1HG   ARG   8           HG2      ARG   8 -10.627  -4.990  -7.770
   54   2HG   ARG   8           HG1      ARG   8 -11.727  -5.693  -6.585
   55   1HD   ARG   8           HD2      ARG   8 -13.298  -4.197  -7.168
   56   2HD   ARG   8           HD1      ARG   8 -12.235  -2.893  -6.643
   57    HE   ARG   8           HE       ARG   8 -12.928  -3.168  -9.271
   58   1HH1  ARG   8          HH21      ARG   8 -10.275  -2.086  -7.680
   59   2HH1  ARG   8          HH22      ARG   8  -9.129  -2.393  -8.941
   60   1HH2  ARG   8          HH11      ARG   8 -11.336  -4.260 -10.856
   61   2HH2  ARG   8          HH12      ARG   8  -9.729  -3.624 -10.739
   62    H    ALA   9           HN       ALA   9  -7.751  -3.784  -3.979
   63    HA   ALA   9           HA       ALA   9  -7.535  -0.867  -4.365
   64   1HB   ALA   9           HB1      ALA   9  -6.778  -2.673  -2.052
   65   2HB   ALA   9           HB3      ALA   9  -6.580  -0.920  -2.043
   66   3HB   ALA   9           HB2      ALA   9  -8.192  -1.625  -2.155
   67    H    ASN  10           HN       ASN  10  -5.913  -3.025  -5.843
   68    HA   ASN  10           HA       ASN  10  -3.662  -3.409  -6.453
   69   1HB   ASN  10           HB2      ASN  10  -3.832  -0.400  -6.134
   70   2HB   ASN  10           HB1      ASN  10  -2.457  -1.222  -6.872
   71   1HD2  ASN  10          HD22      ASN  10  -4.523  -0.501  -9.779
   72   2HD2  ASN  10          HD21      ASN  10  -3.392   0.255  -8.762
   73    H    CYS  11           HN       CYS  11  -3.992  -3.928  -3.706
   74    HA   CYS  11           HA       CYS  11  -2.051  -2.450  -2.135
   75   1HB   CYS  11           HB2      CYS  11  -3.359  -5.148  -1.695
   76   2HB   CYS  11           HB1      CYS  11  -2.338  -4.334  -0.506
   77    H    GLU  12           HN       GLU  12  -0.031  -3.375  -1.301
   78    HA   GLU  12           HA       GLU  12   1.300  -5.075  -3.362
   79   1HB   GLU  12           HB2      GLU  12   2.087  -2.740  -1.842
   80   2HB   GLU  12           HB1      GLU  12   3.218  -4.065  -1.563
   81   1HG   GLU  12           HG2      GLU  12   2.393  -2.899  -4.230
   82   2HG   GLU  12           HG1      GLU  12   3.991  -2.840  -3.489
   83    H    TYR  13           HN       TYR  13   1.980  -4.516   0.082
   84    HA   TYR  13           HA       TYR  13   2.415  -7.425   0.410
   85   1HB   TYR  13           HB2      TYR  13   4.217  -6.228   1.320
   86   2HB   TYR  13           HB1      TYR  13   3.177  -4.953   1.951
   87    HD1  TYR  13           HD1      TYR  13   3.896  -8.607   2.341
   88    HD2  TYR  13           HD2      TYR  13   2.526  -4.981   4.186
   89    HE1  TYR  13           HE1      TYR  13   3.816  -9.758   4.539
   90    HE2  TYR  13           HE2      TYR  13   2.444  -6.129   6.386
   91    HH   TYR  13           HH       TYR  13   2.884  -7.999   7.499
   92    H    GLN  14           HN       GLN  14   1.044  -4.968   2.623
   93    HA   GLN  14           HA       GLN  14  -1.030  -6.970   3.358
   94   1HB   GLN  14           HB2      GLN  14   0.117  -6.126   5.287
   95   2HB   GLN  14           HB1      GLN  14  -0.023  -4.462   4.723
   96   1HG   GLN  14           HG2      GLN  14  -2.063  -4.241   5.654
   97   2HG   GLN  14           HG1      GLN  14  -2.634  -5.723   4.887
   98   1HE2  GLN  14          HE22      GLN  14  -0.698  -6.286   8.475
   99   2HE2  GLN  14          HE21      GLN  14  -0.032  -5.218   7.335
  100    H    CYS  15           HN       CYS  15  -3.235  -6.469   3.212
  101    HA   CYS  15           HA       CYS  15  -3.855  -3.960   1.710
  102   1HB   CYS  15           HB2      CYS  15  -5.800  -5.456   0.788
  103   2HB   CYS  15           HB1      CYS  15  -4.188  -5.607   0.093
  104    H    GLN  16           HN       GLN  16  -4.924  -2.672   3.123
  105    HA   GLN  16           HA       GLN  16  -7.136  -3.905   4.714
  106   1HB   GLN  16           HB2      GLN  16  -5.286  -1.654   5.567
  107   2HB   GLN  16           HB1      GLN  16  -6.660  -2.254   6.497
  108   1HG   GLN  16           HG2      GLN  16  -5.416  -4.589   6.121
  109   2HG   GLN  16           HG1      GLN  16  -4.008  -3.532   5.997
  110   1HE2  GLN  16          HE21      GLN  16  -4.943  -5.440   8.231
  111   2HE2  GLN  16          HE22      GLN  16  -4.926  -4.474   9.627
  112    HA   PRO  17           HA       PRO  17  -8.200  -0.503   1.539
  113   1HB   PRO  17           HB2      PRO  17 -10.682  -1.921   1.258
  114   2HB   PRO  17           HB1      PRO  17  -9.419  -1.687   0.041
  115   1HG   PRO  17           HG2      PRO  17 -10.072  -4.108   1.465
  116   2HG   PRO  17           HG1      PRO  17  -8.824  -3.872   0.234
  117   1HD   PRO  17           HD2      PRO  17  -8.455  -4.238   3.062
  118   2HD   PRO  17           HD1      PRO  17  -7.209  -3.976   1.827
  119    H    LEU  18           HN       LEU  18  -8.453   0.962   3.318
  120    HA   LEU  18           HA       LEU  18 -11.206   1.026   4.402
  121   1HB   LEU  18           HB2      LEU  18 -10.644   0.644   6.552
  122   2HB   LEU  18           HB1      LEU  18  -9.178  -0.058   5.884
  123    HG   LEU  18           HG       LEU  18  -9.442   2.858   6.673
  124   1HD1  LEU  18          HD13      LEU  18  -9.156   0.531   8.317
  125   2HD1  LEU  18          HD12      LEU  18  -7.627   1.411   8.331
  126   3HD1  LEU  18          HD11      LEU  18  -9.117   2.226   8.806
  127   1HD2  LEU  18          HD21      LEU  18  -7.334   1.140   5.467
  128   2HD2  LEU  18          HD23      LEU  18  -7.620   2.868   5.274
  129   3HD2  LEU  18          HD22      LEU  18  -6.802   2.266   6.716
  130    H    ASN  19           HN       ASN  19  -8.698   2.670   2.974
  131    HA   ASN  19           HA       ASN  19  -8.458   5.157   4.161
  132   1HB   ASN  19           HB2      ASN  19  -8.104   4.097   1.535
  133   2HB   ASN  19           HB1      ASN  19  -8.961   5.632   1.387
  134   1HD2  ASN  19          HD22      ASN  19  -5.513   6.760   1.452
  135   2HD2  ASN  19          HD21      ASN  19  -6.675   6.150   0.376
  136    H    GLN  20           HN       GLN  20  -9.594   7.247   3.380
  137    HA   GLN  20           HA       GLN  20 -12.194   7.421   4.292
  138   1HB   GLN  20           HB2      GLN  20 -10.481   9.051   2.586
  139   2HB   GLN  20           HB1      GLN  20 -12.183   9.213   2.149
  140   1HG   GLN  20           HG2      GLN  20 -12.569  10.476   3.968
  141   2HG   GLN  20           HG1      GLN  20 -11.930   9.212   5.017
  142   1HE2  GLN  20          HE22      GLN  20  -9.673  12.474   4.227
  143   2HE2  GLN  20          HE21      GLN  20 -11.259  12.322   3.643
  144    H    THR  21           HN       THR  21 -11.114   6.337   1.134
  145    HA   THR  21           HA       THR  21 -13.402   4.768   0.611
  146    HB   THR  21           HB       THR  21 -14.717   6.780   0.464
  147    HG1  THR  21           HG1      THR  21 -14.594   5.126  -1.393
  148   1HG2  THR  21          HG22      THR  21 -12.404   7.771  -1.200
  149   2HG2  THR  21          HG21      THR  21 -13.989   8.538  -1.272
  150   3HG2  THR  21          HG23      THR  21 -13.099   8.496   0.250
  151    H    SER  22           HN       SER  22 -10.497   4.835   0.250
  152    HA   SER  22           HA       SER  22 -10.464   4.058  -2.609
  153   1HB   SER  22           HB2      SER  22  -9.642   6.290  -2.793
  154   2HB   SER  22           HB1      SER  22  -8.651   6.119  -1.345
  155    HG   SER  22           HG       SER  22  -8.296   4.449  -3.595
  156    H    TYR  23           HN       TYR  23 -10.121   2.941   0.292
  157    HA   TYR  23           HA       TYR  23  -8.952   1.132   1.203
  158   1HB   TYR  23           HB2      TYR  23  -7.432   0.809  -1.375
  159   2HB   TYR  23           HB1      TYR  23  -8.059  -0.435  -0.292
  160    HD1  TYR  23           HD1      TYR  23 -10.751  -0.236   0.049
  161    HD2  TYR  23           HD2      TYR  23  -8.541   1.056  -3.398
  162    HE1  TYR  23           HE1      TYR  23 -12.805  -0.401  -1.328
  163    HE2  TYR  23           HE2      TYR  23 -10.593   0.891  -4.777
  164    HH   TYR  23           HH       TYR  23 -12.769   0.468  -4.790
  165    H    LEU  24           HN       LEU  24  -7.001   0.774   2.191
  166    HA   LEU  24           HA       LEU  24  -4.788   2.667   1.561
  167   1HB   LEU  24           HB2      LEU  24  -6.165   3.610   3.376
  168   2HB   LEU  24           HB1      LEU  24  -5.961   2.121   4.298
  169    HG   LEU  24           HG       LEU  24  -3.354   2.802   3.644
  170   1HD1  LEU  24          HD12      LEU  24  -4.669   5.074   3.030
  171   2HD1  LEU  24          HD11      LEU  24  -4.436   5.342   4.757
  172   3HD1  LEU  24          HD13      LEU  24  -3.042   5.075   3.709
  173   1HD2  LEU  24          HD23      LEU  24  -4.182   1.966   5.818
  174   2HD2  LEU  24          HD22      LEU  24  -3.178   3.399   6.037
  175   3HD2  LEU  24          HD21      LEU  24  -4.934   3.531   6.134
  176    H    CYS  25           HN       CYS  25  -3.696   0.783   0.684
  177    HA   CYS  25           HA       CYS  25  -3.216  -1.545   2.369
  178   1HB   CYS  25           HB2      CYS  25  -1.514  -0.833  -0.005
  179   2HB   CYS  25           HB1      CYS  25  -2.039  -2.425   0.547
  180    H    VAL  26           HN       VAL  26  -0.941  -2.180   2.977
  181    HA   VAL  26           HA       VAL  26   0.426   0.168   4.154
  182    HB   VAL  26           HB       VAL  26   1.390  -2.642   4.549
  183   1HG1  VAL  26          HG13      VAL  26   1.703  -0.045   5.762
  184   2HG1  VAL  26          HG12      VAL  26   1.049  -1.174   6.950
  185   3HG1  VAL  26          HG11      VAL  26   2.563  -1.542   6.124
  186   1HG2  VAL  26          HG21      VAL  26  -1.133  -1.459   5.753
  187   2HG2  VAL  26          HG23      VAL  26  -1.034  -2.884   4.717
  188   3HG2  VAL  26          HG22      VAL  26  -0.339  -2.921   6.338
  189    H    CYS  27           HN       CYS  27   3.004  -1.415   4.197
  190    HA   CYS  27           HA       CYS  27   3.785  -0.870   1.361
  191   1HB   CYS  27           HB2      CYS  27   4.847   0.132   3.824
  192   2HB   CYS  27           HB1      CYS  27   6.073  -0.884   3.066
  193    H    ALA  28           HN       ALA  28   5.418  -2.565   4.050
  194    HA   ALA  28           HA       ALA  28   5.014  -5.212   3.154
  195   1HB   ALA  28           HB1      ALA  28   6.408  -3.985   1.217
  196   2HB   ALA  28           HB3      ALA  28   7.751  -4.404   2.278
  197   3HB   ALA  28           HB2      ALA  28   6.700  -5.670   1.645
  198    H    GLU  29           HN       GLU  29   7.973  -5.846   3.544
  199    HA   GLU  29           HA       GLU  29   7.935  -5.513   6.504
  200   1HB   GLU  29           HB2      GLU  29   8.030  -7.814   5.909
  201   2HB   GLU  29           HB1      GLU  29   9.249  -7.518   4.670
  202   1HG   GLU  29           HG2      GLU  29  10.920  -7.000   6.332
  203   2HG   GLU  29           HG1      GLU  29   9.717  -7.019   7.621
  204    H    GLY  30           HN       GLY  30  10.029  -5.159   3.648
  205   1HA   GLY  30           HA2      GLY  30  11.605  -3.156   5.160
  206   2HA   GLY  30           HA1      GLY  30  12.487  -4.532   4.490
  207    H    PHE  31           HN       PHE  31  10.008  -2.195   3.354
  208    HA   PHE  31           HA       PHE  31  11.489  -2.067   0.775
  209   1HB   PHE  31           HB2      PHE  31   8.586  -1.644   1.516
  210   2HB   PHE  31           HB1      PHE  31   9.238  -1.048  -0.008
  211    HD1  PHE  31           HD1      PHE  31  11.108  -3.889   0.850
  212    HD2  PHE  31           HD2      PHE  31   7.252  -2.748  -0.663
  213    HE1  PHE  31           HE1      PHE  31  10.838  -6.138  -0.157
  214    HE2  PHE  31           HE2      PHE  31   6.982  -4.998  -1.668
  215    HZ   PHE  31           HZ       PHE  31   8.775  -6.692  -1.417
  216    H    ALA  32           HN       ALA  32  10.300   0.361  -0.072
  217    HA   ALA  32           HA       ALA  32  11.298   2.322   1.943
  218   1HB   ALA  32           HB3      ALA  32  12.295   1.783  -0.736
  219   2HB   ALA  32           HB2      ALA  32  11.759   3.456  -0.579
  220   3HB   ALA  32           HB1      ALA  32  12.980   2.815   0.520
  221    HA   PRO  33           HA       PRO  33   6.993   3.478   1.462
  222   1HB   PRO  33           HB2      PRO  33   7.683   6.120   2.376
  223   2HB   PRO  33           HB1      PRO  33   6.796   4.859   3.245
  224   1HG   PRO  33           HG2      PRO  33   9.487   5.755   3.718
  225   2HG   PRO  33           HG1      PRO  33   8.602   4.483   4.571
  226   1HD   PRO  33           HD2      PRO  33  10.773   4.174   2.706
  227   2HD   PRO  33           HD1      PRO  33   9.879   2.902   3.560
  228    H    ILE  34           HN       ILE  34   6.166   4.160  -0.438
  229    HA   ILE  34           HA       ILE  34   7.712   5.345  -2.505
  230    HB   ILE  34           HB       ILE  34   5.222   4.181  -2.306
  231   1HG1  ILE  34          HG12      ILE  34   5.291   5.484  -4.812
  232   2HG1  ILE  34          HG11      ILE  34   6.972   5.225  -4.343
  233   1HG2  ILE  34          HG22      ILE  34   4.505   6.662  -1.670
  234   2HG2  ILE  34          HG21      ILE  34   4.560   6.876  -3.420
  235   3HG2  ILE  34          HG23      ILE  34   3.498   5.661  -2.710
  236   1HD1  ILE  34          HD11      ILE  34   5.226   2.924  -3.789
  237   2HD1  ILE  34          HD13      ILE  34   5.354   3.322  -5.503
  238   3HD1  ILE  34          HD12      ILE  34   6.808   2.974  -4.567
  239    HA   PRO  35           HA       PRO  35   6.946   9.551  -1.413
  240   1HB   PRO  35           HB2      PRO  35   6.682  10.667  -4.040
  241   2HB   PRO  35           HB1      PRO  35   8.158  10.486  -3.082
  242   1HG   PRO  35           HG2      PRO  35   7.408   9.013  -5.428
  243   2HG   PRO  35           HG1      PRO  35   8.860   8.805  -4.439
  244   1HD   PRO  35           HD2      PRO  35   6.525   7.099  -4.587
  245   2HD   PRO  35           HD1      PRO  35   8.029   6.827  -3.688
  246    H    HIS  36           HN       HIS  36   4.593   8.703  -3.969
  247    HA   HIS  36           HA       HIS  36   2.561  10.273  -2.458
  248   1HB   HIS  36           HB2      HIS  36   1.654  11.052  -4.701
  249   2HB   HIS  36           HB1      HIS  36   3.189  11.777  -4.218
  250    HD1  HIS  36           HD1      HIS  36   1.745  10.570  -7.142
  251    HD2  HIS  36           HD2      HIS  36   5.387   9.747  -5.288
  252    HE1  HIS  36           HE1      HIS  36   3.263   9.623  -8.934
  253    H    GLU  37           HN       GLU  37   2.664   7.586  -2.178
  254    HA   GLU  37           HA       GLU  37   0.162   6.741  -3.458
  255   1HB   GLU  37           HB2      GLU  37   2.726   5.917  -4.511
  256   2HB   GLU  37           HB1      GLU  37   1.847   4.522  -3.886
  257   1HG   GLU  37           HG2      GLU  37   0.749   4.551  -5.868
  258   2HG   GLU  37           HG1      GLU  37  -0.132   5.924  -5.198
  259    HA   PRO  38           HA       PRO  38   0.682   4.966   0.627
  260   1HB   PRO  38           HB2      PRO  38  -2.110   5.436   1.157
  261   2HB   PRO  38           HB1      PRO  38  -0.711   6.239   1.882
  262   1HG   PRO  38           HG2      PRO  38  -2.560   7.331  -0.028
  263   2HG   PRO  38           HG1      PRO  38  -1.137   8.115   0.672
  264   1HD   PRO  38           HD2      PRO  38  -1.471   7.135  -2.018
  265   2HD   PRO  38           HD1      PRO  38  -0.050   7.932  -1.314
  266    H    HIS  39           HN       HIS  39   0.855   2.812  -0.096
  267    HA   HIS  39           HA       HIS  39  -1.063   0.932   0.440
  268   1HB   HIS  39           HB2      HIS  39  -1.936   0.419  -1.948
  269   2HB   HIS  39           HB1      HIS  39  -2.687   1.749  -1.065
  270    HD1  HIS  39           HD1      HIS  39  -2.756   3.927  -2.277
  271    HD2  HIS  39           HD2      HIS  39   0.258   1.451  -3.746
  272    HE1  HIS  39           HE1      HIS  39  -1.732   5.137  -4.253
  273    H    ARG  40           HN       ARG  40   1.410   1.932  -1.854
  274    HA   ARG  40           HA       ARG  40   2.355  -0.905  -1.926
  275   1HB   ARG  40           HB2      ARG  40   3.211  -0.564  -4.105
  276   2HB   ARG  40           HB1      ARG  40   1.637   0.230  -4.133
  277   1HG   ARG  40           HG2      ARG  40   3.424   2.187  -3.202
  278   2HG   ARG  40           HG1      ARG  40   4.271   1.380  -4.522
  279   1HD   ARG  40           HD2      ARG  40   1.629   2.821  -4.588
  280   2HD   ARG  40           HD1      ARG  40   3.041   3.067  -5.614
  281    HE   ARG  40           HE       ARG  40   0.962   1.490  -6.428
  282   1HH1  ARG  40          HH11      ARG  40   3.961   1.524  -7.411
  283   2HH1  ARG  40          HH12      ARG  40   4.232  -0.182  -7.530
  284   1HH2  ARG  40          HH21      ARG  40   1.396  -1.028  -5.724
  285   2HH2  ARG  40          HH22      ARG  40   2.779  -1.628  -6.577
  286    H    CYS  41           HN       CYS  41   4.906  -0.135  -3.080
  287    HA   CYS  41           HA       CYS  41   6.143   1.680  -1.134
  288   1HB   CYS  41           HB2      CYS  41   6.008  -1.049  -0.518
  289   2HB   CYS  41           HB1      CYS  41   7.640  -0.815  -1.148
  290    H    GLN  42           HN       GLN  42   8.750   1.312  -1.558
  291    HA   GLN  42           HA       GLN  42   9.041   1.231  -4.533
  292   1HB   GLN  42           HB2      GLN  42   9.268   3.503  -3.088
  293   2HB   GLN  42           HB1      GLN  42  10.925   2.909  -2.963
  294   1HG   GLN  42           HG2      GLN  42  11.362   3.313  -5.152
  295   2HG   GLN  42           HG1      GLN  42   9.788   2.706  -5.671
  296   1HE2  GLN  42          HE22      GLN  42   9.934   6.639  -4.439
  297   2HE2  GLN  42          HE21      GLN  42  10.910   5.495  -3.651
  298    H    MET  43           HN       MET  43   9.677  -0.558  -2.003
  299    HA   MET  43           HA       MET  43  11.301  -2.174  -1.503
  300   1HB   MET  43           HB2      MET  43  11.491  -1.680  -4.389
  301   2HB   MET  43           HB1      MET  43  12.999  -2.267  -3.686
  302   1HG   MET  43           HG2      MET  43  11.801  -4.159  -2.665
  303   2HG   MET  43           HG1      MET  43  10.281  -3.569  -3.338
  304   1HE   MET  43           HE2      MET  43  12.399  -5.915  -3.240
  305   2HE   MET  43           HE1      MET  43  12.103  -6.832  -4.715
  306   3HE   MET  43           HE3      MET  43  13.586  -5.883  -4.541
  307    H    PHE  44           HN       PHE  44  13.055  -1.928  -0.211
  308    HA   PHE  44           HA       PHE  44  14.604   0.570  -0.387
  309   1HB   PHE  44           HB2      PHE  44  13.826  -1.133   1.705
  310   2HB   PHE  44           HB1      PHE  44  15.572  -1.342   1.575
  311    HD1  PHE  44           HD1      PHE  44  16.201   1.423   0.447
  312    HD2  PHE  44           HD2      PHE  44  13.750   0.150   3.737
  313    HE1  PHE  44           HE1      PHE  44  16.548   3.615   1.554
  314    HE2  PHE  44           HE2      PHE  44  14.097   2.342   4.844
  315    HZ   PHE  44           HZ       PHE  44  15.495   4.075   3.752
   
  No H/Q in entry =         315
  Start of MODEL    4
    1   1H    GLU   1           HT1      GLU   1 -15.038 -14.763  -2.057
    2   2H    GLU   1           HT3      GLU   1 -16.321 -15.801  -2.447
    3   3H    GLU   1           HT2      GLU   1 -15.003 -16.383  -1.546
    4    HA   GLU   1           HA       GLU   1 -14.262 -17.147  -3.501
    5   1HB   GLU   1           HB2      GLU   1 -16.202 -15.124  -4.593
    6   2HB   GLU   1           HB1      GLU   1 -15.006 -15.856  -5.664
    7   1HG   GLU   1           HG2      GLU   1 -16.148 -17.798  -5.739
    8   2HG   GLU   1           HG1      GLU   1 -16.279 -17.859  -3.981
    9    HA   PRO   2           HA       PRO   2 -11.093 -13.982  -3.079
   10   1HB   PRO   2           HB2      PRO   2  -9.147 -15.940  -3.882
   11   2HB   PRO   2           HB1      PRO   2  -9.388 -15.242  -2.275
   12   1HG   PRO   2           HG2      PRO   2 -10.030 -17.909  -3.146
   13   2HG   PRO   2           HG1      PRO   2 -10.280 -17.201  -1.544
   14   1HD   PRO   2           HD2      PRO   2 -12.274 -17.826  -3.526
   15   2HD   PRO   2           HD1      PRO   2 -12.517 -17.118  -1.917
   16    H    VAL   3           HN       VAL   3 -10.111 -12.775  -4.734
   17    HA   VAL   3           HA       VAL   3  -9.696 -13.930  -7.392
   18    HB   VAL   3           HB       VAL   3 -11.819 -11.811  -6.955
   19   1HG1  VAL   3          HG13      VAL   3 -10.476 -12.905  -9.427
   20   2HG1  VAL   3          HG12      VAL   3 -12.087 -12.191  -9.495
   21   3HG1  VAL   3          HG11      VAL   3 -10.713 -11.219  -8.964
   22   1HG2  VAL   3          HG23      VAL   3 -11.904 -14.692  -7.891
   23   2HG2  VAL   3          HG22      VAL   3 -12.706 -14.002  -6.480
   24   3HG2  VAL   3          HG21      VAL   3 -13.246 -13.568  -8.101
   25    H    ASP   4           HN       ASP   4 -10.172 -10.773  -5.760
   26    HA   ASP   4           HA       ASP   4  -7.775  -9.756  -7.205
   27   1HB   ASP   4           HB2      ASP   4  -9.818  -8.279  -5.519
   28   2HB   ASP   4           HB1      ASP   4  -8.525  -7.536  -6.465
   29    HA   PRO   5           HA       PRO   5  -5.041 -10.416  -3.907
   30   1HB   PRO   5           HB2      PRO   5  -3.957  -7.758  -4.086
   31   2HB   PRO   5           HB1      PRO   5  -3.233  -9.273  -4.640
   32   1HG   PRO   5           HG2      PRO   5  -4.344  -7.168  -6.250
   33   2HG   PRO   5           HG1      PRO   5  -3.639  -8.694  -6.797
   34   1HD   PRO   5           HD2      PRO   5  -6.415  -7.937  -6.789
   35   2HD   PRO   5           HD1      PRO   5  -5.702  -9.468  -7.335
   36    H    CYS   6           HN       CYS   6  -6.112  -6.981  -3.963
   37    HA   CYS   6           HA       CYS   6  -6.977  -7.365  -1.122
   38   1HB   CYS   6           HB2      CYS   6  -5.581  -5.065  -2.476
   39   2HB   CYS   6           HB1      CYS   6  -6.539  -4.804  -1.016
   40    H    PHE   7           HN       PHE   7  -8.536  -7.620  -3.680
   41    HA   PHE   7           HA       PHE   7 -10.620  -6.934  -4.525
   42   1HB   PHE   7           HB2      PHE   7 -11.160  -7.475  -2.097
   43   2HB   PHE   7           HB1      PHE   7 -11.026  -5.745  -1.770
   44    HD1  PHE   7           HD1      PHE   7 -12.891  -8.314  -3.695
   45    HD2  PHE   7           HD2      PHE   7 -12.731  -4.203  -2.457
   46    HE1  PHE   7           HE1      PHE   7 -15.207  -7.976  -4.517
   47    HE2  PHE   7           HE2      PHE   7 -15.047  -3.866  -3.279
   48    HZ   PHE   7           HZ       PHE   7 -16.285  -5.752  -4.308
   49    H    ARG   8           HN       ARG   8 -10.296  -5.334  -6.038
   50    HA   ARG   8           HA       ARG   8 -10.002  -3.172  -6.920
   51   1HB   ARG   8           HB2      ARG   8 -11.782  -2.775  -4.519
   52   2HB   ARG   8           HB1      ARG   8 -11.303  -1.410  -5.528
   53   1HG   ARG   8           HG2      ARG   8 -12.207  -3.717  -7.092
   54   2HG   ARG   8           HG1      ARG   8 -13.455  -3.084  -6.016
   55   1HD   ARG   8           HD2      ARG   8 -13.240  -0.872  -6.948
   56   2HD   ARG   8           HD1      ARG   8 -11.814  -1.342  -7.872
   57    HE   ARG   8           HE       ARG   8 -13.788  -3.072  -8.767
   58   1HH1  ARG   8          HH11      ARG   8 -13.536   0.345  -8.338
   59   2HH1  ARG   8          HH12      ARG   8 -14.506   0.720  -9.722
   60   1HH2  ARG   8          HH21      ARG   8 -15.007  -2.593 -10.608
   61   2HH2  ARG   8          HH22      ARG   8 -15.337  -0.941 -11.005
   62    H    ALA   9           HN       ALA   9  -7.648  -3.633  -6.068
   63    HA   ALA   9           HA       ALA   9  -6.479  -1.252  -5.195
   64   1HB   ALA   9           HB3      ALA   9  -7.633  -2.825  -2.997
   65   2HB   ALA   9           HB2      ALA   9  -5.928  -2.440  -2.763
   66   3HB   ALA   9           HB1      ALA   9  -7.099  -1.145  -3.015
   67    H    ASN  10           HN       ASN  10  -4.570  -1.642  -6.205
   68    HA   ASN  10           HA       ASN  10  -3.416  -4.348  -6.227
   69   1HB   ASN  10           HB2      ASN  10  -2.941  -1.781  -7.651
   70   2HB   ASN  10           HB1      ASN  10  -1.537  -2.827  -7.436
   71   1HD2  ASN  10          HD22      ASN  10  -2.587  -4.599 -10.304
   72   2HD2  ASN  10          HD21      ASN  10  -1.357  -3.700  -9.555
   73    H    CYS  11           HN       CYS  11  -2.941  -4.525  -3.925
   74    HA   CYS  11           HA       CYS  11  -0.931  -2.643  -2.839
   75   1HB   CYS  11           HB2      CYS  11  -2.017  -5.087  -1.442
   76   2HB   CYS  11           HB1      CYS  11  -1.370  -3.610  -0.726
   77    H    GLU  12           HN       GLU  12   0.553  -4.336  -1.211
   78    HA   GLU  12           HA       GLU  12   2.098  -5.868  -3.254
   79   1HB   GLU  12           HB2      GLU  12   3.421  -4.145  -2.205
   80   2HB   GLU  12           HB1      GLU  12   2.906  -4.658  -0.597
   81   1HG   GLU  12           HG2      GLU  12   4.668  -6.054  -0.520
   82   2HG   GLU  12           HG1      GLU  12   3.968  -6.956  -1.865
   83    H    TYR  13           HN       TYR  13   2.364  -6.303   0.233
   84    HA   TYR  13           HA       TYR  13   1.474  -9.127  -0.168
   85   1HB   TYR  13           HB2      TYR  13   3.042  -9.828   1.400
   86   2HB   TYR  13           HB1      TYR  13   3.890  -8.466   0.671
   87    HD1  TYR  13           HD2      TYR  13   3.311  -6.097   1.816
   88    HD2  TYR  13           HD1      TYR  13   2.945  -9.930   3.719
   89    HE1  TYR  13           HE2      TYR  13   3.455  -5.007   4.037
   90    HE2  TYR  13           HE1      TYR  13   3.089  -8.841   5.941
   91    HH   TYR  13           HH       TYR  13   3.704  -5.358   6.242
   92    H    GLN  14           HN       GLN  14   1.138  -6.273   1.874
   93    HA   GLN  14           HA       GLN  14  -1.288  -7.544   3.077
   94   1HB   GLN  14           HB2      GLN  14   0.952  -6.979   4.521
   95   2HB   GLN  14           HB1      GLN  14   0.091  -5.445   4.654
   96   1HG   GLN  14           HG2      GLN  14  -1.889  -7.381   5.035
   97   2HG   GLN  14           HG1      GLN  14  -0.497  -8.000   5.924
   98   1HE2  GLN  14          HE22      GLN  14  -2.558  -4.885   7.426
   99   2HE2  GLN  14          HE21      GLN  14  -3.089  -5.764   6.075
  100    H    CYS  15           HN       CYS  15  -2.769  -5.680   3.987
  101    HA   CYS  15           HA       CYS  15  -2.520  -3.041   2.939
  102   1HB   CYS  15           HB2      CYS  15  -3.974  -3.089   1.020
  103   2HB   CYS  15           HB1      CYS  15  -2.746  -4.332   0.777
  104    H    GLN  16           HN       GLN  16  -4.059  -1.754   3.855
  105    HA   GLN  16           HA       GLN  16  -6.357  -3.124   5.197
  106   1HB   GLN  16           HB2      GLN  16  -4.817  -0.619   5.938
  107   2HB   GLN  16           HB1      GLN  16  -6.352  -1.062   6.687
  108   1HG   GLN  16           HG2      GLN  16  -4.816  -3.404   6.778
  109   2HG   GLN  16           HG1      GLN  16  -3.693  -2.112   7.205
  110   1HE2  GLN  16          HE22      GLN  16  -4.991  -2.398  10.491
  111   2HE2  GLN  16          HE21      GLN  16  -3.639  -2.613   9.487
  112    HA   PRO  17           HA       PRO  17  -7.807  -0.492   1.660
  113   1HB   PRO  17           HB2      PRO  17 -10.057  -2.251   1.438
  114   2HB   PRO  17           HB1      PRO  17  -8.720  -2.049   0.298
  115   1HG   PRO  17           HG2      PRO  17  -9.225  -4.277   2.065
  116   2HG   PRO  17           HG1      PRO  17  -7.916  -4.091   0.890
  117   1HD   PRO  17           HD2      PRO  17  -7.731  -3.956   3.752
  118   2HD   PRO  17           HD1      PRO  17  -6.433  -3.728   2.565
  119    H    LEU  18           HN       LEU  18  -8.529   1.249   2.916
  120    HA   LEU  18           HA       LEU  18 -11.197   1.689   3.384
  121   1HB   LEU  18           HB2      LEU  18 -11.327   1.381   5.930
  122   2HB   LEU  18           HB1      LEU  18 -11.448  -0.076   4.945
  123    HG   LEU  18           HG       LEU  18  -8.686   0.374   5.403
  124   1HD1  LEU  18          HD13      LEU  18 -10.438   0.762   7.833
  125   2HD1  LEU  18          HD12      LEU  18  -8.784   0.163   7.964
  126   3HD1  LEU  18          HD11      LEU  18  -9.091   1.764   7.289
  127   1HD2  LEU  18          HD22      LEU  18 -10.558  -1.703   5.477
  128   2HD2  LEU  18          HD21      LEU  18  -8.823  -1.857   5.751
  129   3HD2  LEU  18          HD23      LEU  18  -9.917  -1.639   7.118
  130    H    ASN  19           HN       ASN  19 -10.396   3.718   2.806
  131    HA   ASN  19           HA       ASN  19  -9.180   5.241   5.069
  132   1HB   ASN  19           HB2      ASN  19  -7.367   4.966   3.525
  133   2HB   ASN  19           HB1      ASN  19  -8.407   5.315   2.142
  134   1HD2  ASN  19          HD22      ASN  19  -7.915   8.790   2.371
  135   2HD2  ASN  19          HD21      ASN  19  -8.499   7.476   1.470
  136    H    GLN  20           HN       GLN  20 -11.555   5.695   5.361
  137    HA   GLN  20           HA       GLN  20 -13.176   7.416   5.320
  138   1HB   GLN  20           HB2      GLN  20 -11.197   8.848   4.451
  139   2HB   GLN  20           HB1      GLN  20 -11.870   8.552   2.849
  140   1HG   GLN  20           HG2      GLN  20 -13.996   9.530   3.503
  141   2HG   GLN  20           HG1      GLN  20 -13.443   9.705   5.169
  142   1HE2  GLN  20          HE22      GLN  20 -10.928  12.229   3.995
  143   2HE2  GLN  20          HE21      GLN  20 -10.820  10.705   4.735
  144    H    THR  21           HN       THR  21 -12.364   7.056   1.853
  145    HA   THR  21           HA       THR  21 -14.855   5.485   1.483
  146    HB   THR  21           HB       THR  21 -15.066   7.105  -0.664
  147    HG1  THR  21           HG1      THR  21 -14.222   9.004  -0.326
  148   1HG2  THR  21          HG22      THR  21 -16.306   6.893   1.952
  149   2HG2  THR  21          HG21      THR  21 -16.394   8.545   1.340
  150   3HG2  THR  21          HG23      THR  21 -17.054   7.216   0.387
  151    H    SER  22           HN       SER  22 -12.034   4.783   1.348
  152    HA   SER  22           HA       SER  22 -12.035   3.624  -1.348
  153   1HB   SER  22           HB2      SER  22 -10.927   5.989  -1.403
  154   2HB   SER  22           HB1      SER  22  -9.589   5.200  -0.568
  155    HG   SER  22           HG       SER  22 -10.756   4.202  -2.953
  156    H    TYR  23           HN       TYR  23  -9.066   3.167  -1.058
  157    HA   TYR  23           HA       TYR  23  -9.186   1.198   1.167
  158   1HB   TYR  23           HB2      TYR  23  -7.750  -0.262  -0.197
  159   2HB   TYR  23           HB1      TYR  23  -9.228   0.132  -1.076
  160    HD1  TYR  23           HD2      TYR  23  -9.196   1.905  -2.846
  161    HD2  TYR  23           HD1      TYR  23  -5.604   0.466  -0.982
  162    HE1  TYR  23           HE2      TYR  23  -7.851   2.883  -4.685
  163    HE2  TYR  23           HE1      TYR  23  -4.258   1.443  -2.821
  164    HH   TYR  23           HH       TYR  23  -5.504   3.679  -5.022
  165    H    LEU  24           HN       LEU  24  -6.426   0.483   0.835
  166    HA   LEU  24           HA       LEU  24  -4.535   2.523   0.822
  167   1HB   LEU  24           HB2      LEU  24  -5.711   3.784   2.467
  168   2HB   LEU  24           HB1      LEU  24  -6.056   2.347   3.430
  169    HG   LEU  24           HG       LEU  24  -3.188   2.747   2.999
  170   1HD1  LEU  24          HD12      LEU  24  -4.488   5.124   3.255
  171   2HD1  LEU  24          HD11      LEU  24  -4.255   4.703   4.951
  172   3HD1  LEU  24          HD13      LEU  24  -2.863   4.830   3.876
  173   1HD2  LEU  24          HD21      LEU  24  -5.037   1.727   4.952
  174   2HD2  LEU  24          HD23      LEU  24  -3.290   1.499   4.873
  175   3HD2  LEU  24          HD22      LEU  24  -3.960   2.884   5.734
  176    H    CYS  25           HN       CYS  25  -2.945   0.991   0.448
  177    HA   CYS  25           HA       CYS  25  -2.756  -1.283   2.372
  178   1HB   CYS  25           HB2      CYS  25  -1.080  -1.241  -0.093
  179   2HB   CYS  25           HB1      CYS  25  -1.891  -2.592   0.696
  180    H    VAL  26           HN       VAL  26  -0.275  -2.034   2.463
  181    HA   VAL  26           HA       VAL  26   1.282   0.407   3.220
  182    HB   VAL  26           HB       VAL  26   1.991  -2.293   4.293
  183   1HG1  VAL  26          HG11      VAL  26   2.745   0.376   4.736
  184   2HG1  VAL  26          HG13      VAL  26   1.782  -0.066   6.145
  185   3HG1  VAL  26          HG12      VAL  26   3.199  -1.022   5.711
  186   1HG2  VAL  26          HG23      VAL  26  -0.373  -0.635   5.233
  187   2HG2  VAL  26          HG22      VAL  26  -0.445  -2.261   4.554
  188   3HG2  VAL  26          HG21      VAL  26   0.318  -1.993   6.121
  189    H    CYS  27           HN       CYS  27   3.712  -1.239   3.587
  190    HA   CYS  27           HA       CYS  27   4.526  -1.337   0.738
  191   1HB   CYS  27           HB2      CYS  27   6.231  -1.685   3.226
  192   2HB   CYS  27           HB1      CYS  27   6.800  -1.359   1.593
  193    H    ALA  28           HN       ALA  28   6.748  -3.242   1.748
  194    HA   ALA  28           HA       ALA  28   5.144  -5.760   1.715
  195   1HB   ALA  28           HB1      ALA  28   6.558  -5.010  -0.408
  196   2HB   ALA  28           HB3      ALA  28   7.900  -5.645   0.544
  197   3HB   ALA  28           HB2      ALA  28   6.550  -6.694   0.115
  198    H    GLU  29           HN       GLU  29   7.960  -7.057   1.858
  199    HA   GLU  29           HA       GLU  29   8.061  -7.463   4.666
  200   1HB   GLU  29           HB2      GLU  29   9.903  -7.953   2.370
  201   2HB   GLU  29           HB1      GLU  29  10.620  -7.958   3.981
  202   1HG   GLU  29           HG2      GLU  29   9.257  -9.744   4.713
  203   2HG   GLU  29           HG1      GLU  29   8.113  -9.526   3.387
  204    H    GLY  30           HN       GLY  30   9.108  -4.870   2.680
  205   1HA   GLY  30           HA2      GLY  30   9.812  -3.233   4.950
  206   2HA   GLY  30           HA1      GLY  30  11.242  -3.708   4.026
  207    H    PHE  31           HN       PHE  31  11.689  -2.598   2.152
  208    HA   PHE  31           HA       PHE  31  11.470  -1.012   0.456
  209   1HB   PHE  31           HB2      PHE  31   8.557  -1.790   0.769
  210   2HB   PHE  31           HB1      PHE  31   9.190  -0.798  -0.546
  211    HD1  PHE  31           HD1      PHE  31   9.835  -4.078   1.160
  212    HD2  PHE  31           HD2      PHE  31   9.901  -1.845  -2.508
  213    HE1  PHE  31           HE1      PHE  31  10.491  -6.126  -0.076
  214    HE2  PHE  31           HE2      PHE  31  10.559  -3.892  -3.743
  215    HZ   PHE  31           HZ       PHE  31  10.854  -6.033  -2.527
  216    H    ALA  32           HN       ALA  32  11.414   1.186   0.449
  217    HA   ALA  32           HA       ALA  32  10.488   2.567   2.849
  218   1HB   ALA  32           HB2      ALA  32  11.903   3.374   0.322
  219   2HB   ALA  32           HB1      ALA  32  11.202   4.614   1.361
  220   3HB   ALA  32           HB3      ALA  32  12.440   3.531   1.994
  221    HA   PRO  33           HA       PRO  33   6.755   3.812   0.994
  222   1HB   PRO  33           HB2      PRO  33   6.387   6.171   2.601
  223   2HB   PRO  33           HB1      PRO  33   5.696   4.562   2.852
  224   1HG   PRO  33           HG2      PRO  33   7.788   5.829   4.366
  225   2HG   PRO  33           HG1      PRO  33   7.104   4.215   4.601
  226   1HD   PRO  33           HD2      PRO  33   9.693   4.896   3.543
  227   2HD   PRO  33           HD1      PRO  33   9.001   3.279   3.778
  228    H    ILE  34           HN       ILE  34   7.110   4.546  -1.103
  229    HA   ILE  34           HA       ILE  34   8.478   6.845  -1.925
  230    HB   ILE  34           HB       ILE  34   7.212   6.723  -3.990
  231   1HG1  ILE  34          HG12      ILE  34   4.991   6.507  -2.707
  232   2HG1  ILE  34          HG11      ILE  34   5.132   5.605  -4.212
  233   1HG2  ILE  34          HG23      ILE  34   8.168   4.281  -2.633
  234   2HG2  ILE  34          HG22      ILE  34   7.121   3.994  -4.024
  235   3HG2  ILE  34          HG21      ILE  34   8.599   4.937  -4.212
  236   1HD1  ILE  34          HD13      ILE  34   5.930   3.637  -2.728
  237   2HD1  ILE  34          HD12      ILE  34   5.282   4.572  -1.381
  238   3HD1  ILE  34          HD11      ILE  34   4.217   4.049  -2.683
  239    HA   PRO  35           HA       PRO  35   5.260   9.786  -1.003
  240   1HB   PRO  35           HB2      PRO  35   6.230  11.882  -2.640
  241   2HB   PRO  35           HB1      PRO  35   6.755  11.495  -0.995
  242   1HG   PRO  35           HG2      PRO  35   8.206  11.114  -3.481
  243   2HG   PRO  35           HG1      PRO  35   8.774  10.869  -1.823
  244   1HD   PRO  35           HD2      PRO  35   8.081   8.858  -3.760
  245   2HD   PRO  35           HD1      PRO  35   8.636   8.627  -2.092
  246    H    HIS  36           HN       HIS  36   4.945   8.314  -3.860
  247    HA   HIS  36           HA       HIS  36   2.697  10.099  -4.675
  248   1HB   HIS  36           HB2      HIS  36   3.288   9.411  -7.085
  249   2HB   HIS  36           HB1      HIS  36   4.331  10.609  -6.314
  250    HD1  HIS  36           HD1      HIS  36   4.666   7.761  -8.330
  251    HD2  HIS  36           HD2      HIS  36   6.540   8.950  -4.803
  252    HE1  HIS  36           HE1      HIS  36   6.835   6.460  -8.198
  253    H    GLU  37           HN       GLU  37   3.528   7.126  -3.575
  254    HA   GLU  37           HA       GLU  37   1.134   5.908  -4.878
  255   1HB   GLU  37           HB2      GLU  37   3.771   5.119  -5.390
  256   2HB   GLU  37           HB1      GLU  37   3.161   3.922  -4.248
  257   1HG   GLU  37           HG2      GLU  37   2.329   2.964  -6.157
  258   2HG   GLU  37           HG1      GLU  37   1.019   4.114  -5.884
  259    HA   PRO  38           HA       PRO  38   0.714   4.810  -0.606
  260   1HB   PRO  38           HB2      PRO  38  -2.144   4.905  -0.789
  261   2HB   PRO  38           HB1      PRO  38  -1.064   6.120  -0.090
  262   1HG   PRO  38           HG2      PRO  38  -2.541   6.283  -2.558
  263   2HG   PRO  38           HG1      PRO  38  -1.474   7.500  -1.847
  264   1HD   PRO  38           HD2      PRO  38  -0.970   5.832  -4.141
  265   2HD   PRO  38           HD1      PRO  38   0.091   7.064  -3.432
  266    H    HIS  39           HN       HIS  39   1.409   2.596  -1.263
  267    HA   HIS  39           HA       HIS  39  -0.162   0.508  -0.396
  268   1HB   HIS  39           HB2      HIS  39  -0.972  -0.514  -2.584
  269   2HB   HIS  39           HB1      HIS  39  -1.872   0.900  -2.044
  270    HD1  HIS  39           HD1      HIS  39  -2.126   2.701  -3.759
  271    HD2  HIS  39           HD2      HIS  39   1.195   0.303  -4.531
  272    HE1  HIS  39           HE1      HIS  39  -1.141   3.521  -5.945
  273    H    ARG  40           HN       ARG  40   2.176   1.673  -2.671
  274    HA   ARG  40           HA       ARG  40   3.568  -0.969  -2.581
  275   1HB   ARG  40           HB2      ARG  40   2.988   0.856  -4.770
  276   2HB   ARG  40           HB1      ARG  40   4.724   0.583  -4.618
  277   1HG   ARG  40           HG2      ARG  40   4.137  -1.919  -4.443
  278   2HG   ARG  40           HG1      ARG  40   2.541  -1.461  -5.039
  279   1HD   ARG  40           HD2      ARG  40   5.178  -0.907  -6.434
  280   2HD   ARG  40           HD1      ARG  40   3.997  -2.131  -6.906
  281    HE   ARG  40           HE       ARG  40   2.547   0.239  -6.892
  282   1HH1  ARG  40          HH21      ARG  40   3.585  -1.503  -9.288
  283   2HH1  ARG  40          HH22      ARG  40   4.260  -0.254 -10.280
  284   1HH2  ARG  40          HH11      ARG  40   4.228   2.130  -7.762
  285   2HH2  ARG  40          HH12      ARG  40   4.624   1.802  -9.415
  286    H    CYS  41           HN       CYS  41   6.055  -0.612  -2.793
  287    HA   CYS  41           HA       CYS  41   7.012   1.927  -1.670
  288   1HB   CYS  41           HB2      CYS  41   6.846  -0.623  -0.087
  289   2HB   CYS  41           HB1      CYS  41   8.146   0.527   0.239
  290    H    GLN  42           HN       GLN  42   9.504   1.764  -1.365
  291    HA   GLN  42           HA       GLN  42  10.639  -0.283  -3.215
  292   1HB   GLN  42           HB2      GLN  42  10.896   2.713  -3.426
  293   2HB   GLN  42           HB1      GLN  42  12.091   1.631  -4.143
  294   1HG   GLN  42           HG2      GLN  42  10.449   0.600  -5.548
  295   2HG   GLN  42           HG1      GLN  42   9.124   1.371  -4.675
  296   1HE2  GLN  42          HE22      GLN  42   9.150   4.086  -6.901
  297   2HE2  GLN  42          HE21      GLN  42   8.254   3.009  -5.942
  298    H    MET  43           HN       MET  43  11.978  -1.365  -1.871
  299    HA   MET  43           HA       MET  43  13.540  -1.745  -0.129
  300   1HB   MET  43           HB2      MET  43  14.652  -0.060  -2.272
  301   2HB   MET  43           HB1      MET  43  15.578  -0.029  -0.771
  302   1HG   MET  43           HG2      MET  43  15.227  -2.648  -0.866
  303   2HG   MET  43           HG1      MET  43  14.992  -2.341  -2.587
  304   1HE   MET  43           HE1      MET  43  16.632  -3.966  -2.816
  305   2HE   MET  43           HE3      MET  43  17.411  -2.932  -4.022
  306   3HE   MET  43           HE2      MET  43  18.379  -3.739  -2.791
  307    H    PHE  44           HN       PHE  44  12.814  -1.043   1.871
  308    HA   PHE  44           HA       PHE  44  12.385   1.627   2.694
  309   1HB   PHE  44           HB2      PHE  44  11.596  -0.122   4.119
  310   2HB   PHE  44           HB1      PHE  44  13.202  -0.841   4.240
  311    HD1  PHE  44           HD1      PHE  44  11.906   2.665   4.628
  312    HD2  PHE  44           HD2      PHE  44  14.047  -0.611   6.399
  313    HE1  PHE  44           HE1      PHE  44  12.383   4.055   6.626
  314    HE2  PHE  44           HE2      PHE  44  14.524   0.779   8.396
  315    HZ   PHE  44           HZ       PHE  44  13.692   3.112   8.509
   
  No H/Q in entry =         315
  Start of MODEL    5
    1   1H    GLU   1           HT3      GLU   1 -13.817 -12.955 -11.505
    2   2H    GLU   1           HT2      GLU   1 -14.208 -12.804 -13.152
    3   3H    GLU   1           HT1      GLU   1 -14.268 -14.325 -12.396
    4    HA   GLU   1           HA       GLU   1 -12.212 -14.676 -13.110
    5   1HB   GLU   1           HB2      GLU   1 -12.583 -11.845 -13.930
    6   2HB   GLU   1           HB1      GLU   1 -10.915 -12.404 -13.808
    7   1HG   GLU   1           HG2      GLU   1 -12.922 -14.127 -15.222
    8   2HG   GLU   1           HG1      GLU   1 -12.255 -12.725 -16.062
    9    HA   PRO   2           HA       PRO   2 -10.936 -12.990  -8.969
   10   1HB   PRO   2           HB2      PRO   2 -10.588 -15.687  -8.035
   11   2HB   PRO   2           HB1      PRO   2 -11.743 -14.477  -7.458
   12   1HG   PRO   2           HG2      PRO   2 -12.296 -16.824  -9.030
   13   2HG   PRO   2           HG1      PRO   2 -13.443 -15.605  -8.461
   14   1HD   PRO   2           HD2      PRO   2 -12.499 -16.018 -11.149
   15   2HD   PRO   2           HD1      PRO   2 -13.649 -14.797 -10.572
   16    H    VAL   3           HN       VAL   3  -8.967 -12.374 -10.023
   17    HA   VAL   3           HA       VAL   3  -6.814 -14.406  -9.798
   18    HB   VAL   3           HB       VAL   3  -7.594 -14.403 -12.171
   19   1HG1  VAL   3          HG13      VAL   3  -7.982 -11.733 -11.814
   20   2HG1  VAL   3          HG12      VAL   3  -6.424 -11.720 -12.641
   21   3HG1  VAL   3          HG11      VAL   3  -7.820 -12.490 -13.399
   22   1HG2  VAL   3          HG22      VAL   3  -4.943 -14.034 -11.167
   23   2HG2  VAL   3          HG21      VAL   3  -5.443 -14.893 -12.624
   24   3HG2  VAL   3          HG23      VAL   3  -5.063 -13.173 -12.702
   25    H    ASP   4           HN       ASP   4  -7.772 -11.776  -8.500
   26    HA   ASP   4           HA       ASP   4  -5.108 -10.424  -8.634
   27   1HB   ASP   4           HB2      ASP   4  -7.817  -9.081  -8.358
   28   2HB   ASP   4           HB1      ASP   4  -6.253  -8.261  -8.332
   29    HA   PRO   5           HA       PRO   5  -4.997 -11.446  -4.385
   30   1HB   PRO   5           HB2      PRO   5  -3.420  -9.142  -3.754
   31   2HB   PRO   5           HB1      PRO   5  -2.871 -10.812  -3.938
   32   1HG   PRO   5           HG2      PRO   5  -2.430  -8.593  -5.729
   33   2HG   PRO   5           HG1      PRO   5  -1.839 -10.253  -5.880
   34   1HD   PRO   5           HD2      PRO   5  -3.910  -8.984  -7.410
   35   2HD   PRO   5           HD1      PRO   5  -3.339 -10.660  -7.531
   36    H    CYS   6           HN       CYS   6  -4.674  -7.911  -4.362
   37    HA   CYS   6           HA       CYS   6  -7.411  -7.755  -3.171
   38   1HB   CYS   6           HB2      CYS   6  -4.847  -6.429  -2.264
   39   2HB   CYS   6           HB1      CYS   6  -6.437  -5.837  -1.778
   40    H    PHE   7           HN       PHE   7  -7.593  -7.323  -5.678
   41    HA   PHE   7           HA       PHE   7  -6.677  -4.933  -6.865
   42   1HB   PHE   7           HB2      PHE   7  -8.652  -5.129  -8.356
   43   2HB   PHE   7           HB1      PHE   7  -7.838  -6.681  -8.138
   44    HD1  PHE   7           HD1      PHE   7 -10.807  -4.669  -7.263
   45    HD2  PHE   7           HD2      PHE   7  -8.862  -8.478  -6.858
   46    HE1  PHE   7           HE1      PHE   7 -12.910  -5.651  -6.389
   47    HE2  PHE   7           HE2      PHE   7 -10.965  -9.460  -5.984
   48    HZ   PHE   7           HZ       PHE   7 -12.989  -8.046  -5.750
   49    H    ARG   8           HN       ARG   8  -8.932  -5.350  -4.300
   50    HA   ARG   8           HA       ARG   8 -10.765  -3.309  -4.485
   51   1HB   ARG   8           HB2      ARG   8  -9.156  -4.383  -2.209
   52   2HB   ARG   8           HB1      ARG   8 -10.062  -2.894  -1.937
   53   1HG   ARG   8           HG2      ARG   8 -11.743  -4.372  -1.435
   54   2HG   ARG   8           HG1      ARG   8 -11.967  -4.341  -3.186
   55   1HD   ARG   8           HD2      ARG   8 -11.095  -6.441  -3.472
   56   2HD   ARG   8           HD1      ARG   8  -9.937  -6.251  -2.156
   57    HE   ARG   8           HE       ARG   8 -12.391  -6.361  -0.872
   58   1HH1  ARG   8          HH21      ARG   8 -13.217  -8.054  -3.233
   59   2HH1  ARG   8          HH22      ARG   8 -12.810  -9.645  -2.681
   60   1HH2  ARG   8          HH11      ARG   8 -10.769  -8.520  -0.114
   61   2HH2  ARG   8          HH12      ARG   8 -11.425  -9.909  -0.915
   62    H    ALA   9           HN       ALA   9  -7.285  -2.944  -4.084
   63    HA   ALA   9           HA       ALA   9  -7.488  -0.135  -4.870
   64   1HB   ALA   9           HB1      ALA   9  -7.599  -0.692  -2.134
   65   2HB   ALA   9           HB3      ALA   9  -5.916  -0.247  -2.419
   66   3HB   ALA   9           HB2      ALA   9  -7.211   0.866  -2.866
   67    H    ASN  10           HN       ASN  10  -6.188  -2.601  -5.825
   68    HA   ASN  10           HA       ASN  10  -4.062  -3.382  -6.498
   69   1HB   ASN  10           HB2      ASN  10  -3.491  -0.412  -6.661
   70   2HB   ASN  10           HB1      ASN  10  -2.772  -1.695  -7.635
   71   1HD2  ASN  10          HD22      ASN  10  -5.324  -0.489  -9.909
   72   2HD2  ASN  10          HD21      ASN  10  -3.727  -0.173  -9.428
   73    H    CYS  11           HN       CYS  11  -3.223  -4.296  -4.577
   74    HA   CYS  11           HA       CYS  11  -1.507  -2.478  -2.934
   75   1HB   CYS  11           HB2      CYS  11  -2.531  -5.211  -2.132
   76   2HB   CYS  11           HB1      CYS  11  -1.827  -3.975  -1.091
   77    H    GLU  12           HN       GLU  12   0.157  -4.300  -1.738
   78    HA   GLU  12           HA       GLU  12   1.302  -6.103  -3.750
   79   1HB   GLU  12           HB2      GLU  12   2.122  -3.600  -4.092
   80   2HB   GLU  12           HB1      GLU  12   3.187  -4.004  -2.745
   81   1HG   GLU  12           HG2      GLU  12   4.488  -5.315  -4.045
   82   2HG   GLU  12           HG1      GLU  12   3.089  -6.128  -4.747
   83    H    TYR  13           HN       TYR  13   0.267  -6.226  -0.971
   84    HA   TYR  13           HA       TYR  13   2.101  -8.049   0.157
   85   1HB   TYR  13           HB2      TYR  13   3.622  -6.161   0.458
   86   2HB   TYR  13           HB1      TYR  13   2.360  -5.236   1.272
   87    HD1  TYR  13           HD1      TYR  13   4.246  -8.463   1.494
   88    HD2  TYR  13           HD2      TYR  13   2.116  -5.388   3.609
   89    HE1  TYR  13           HE1      TYR  13   4.887  -9.501   3.652
   90    HE2  TYR  13           HE2      TYR  13   2.755  -6.428   5.766
   91    HH   TYR  13           HH       TYR  13   3.800  -9.474   6.098
   92    H    GLN  14           HN       GLN  14   0.849  -5.561   2.283
   93    HA   GLN  14           HA       GLN  14  -1.326  -7.452   3.072
   94   1HB   GLN  14           HB2      GLN  14   0.616  -5.987   4.612
   95   2HB   GLN  14           HB1      GLN  14  -0.997  -5.413   5.030
   96   1HG   GLN  14           HG2      GLN  14  -1.115  -8.258   4.801
   97   2HG   GLN  14           HG1      GLN  14   0.264  -7.852   5.824
   98   1HE2  GLN  14          HE22      GLN  14  -1.829  -6.168   8.285
   99   2HE2  GLN  14          HE21      GLN  14  -0.333  -5.980   7.504
  100    H    CYS  15           HN       CYS  15  -2.936  -6.767   1.711
  101    HA   CYS  15           HA       CYS  15  -3.490  -3.955   1.251
  102   1HB   CYS  15           HB2      CYS  15  -5.395  -4.772  -0.019
  103   2HB   CYS  15           HB1      CYS  15  -3.986  -5.763  -0.392
  104    H    GLN  16           HN       GLN  16  -4.550  -2.659   2.633
  105    HA   GLN  16           HA       GLN  16  -6.538  -3.897   4.498
  106   1HB   GLN  16           HB2      GLN  16  -5.966  -2.045   6.081
  107   2HB   GLN  16           HB1      GLN  16  -4.602  -3.117   5.767
  108   1HG   GLN  16           HG2      GLN  16  -3.878  -1.486   3.960
  109   2HG   GLN  16           HG1      GLN  16  -5.101  -0.378   4.583
  110   1HE2  GLN  16          HE22      GLN  16  -2.216   0.684   6.503
  111   2HE2  GLN  16          HE21      GLN  16  -2.972   0.938   5.005
  112    HA   PRO  17           HA       PRO  17  -8.325  -0.790   1.502
  113   1HB   PRO  17           HB2      PRO  17 -10.664  -2.445   1.359
  114   2HB   PRO  17           HB1      PRO  17  -9.500  -2.094   0.073
  115   1HG   PRO  17           HG2      PRO  17  -9.833  -4.560   1.534
  116   2HG   PRO  17           HG1      PRO  17  -8.700  -4.214   0.221
  117   1HD   PRO  17           HD2      PRO  17  -8.099  -4.534   3.010
  118   2HD   PRO  17           HD1      PRO  17  -6.979  -4.140   1.694
  119    H    LEU  18           HN       LEU  18  -8.715   0.720   3.155
  120    HA   LEU  18           HA       LEU  18 -11.263   1.214   4.048
  121   1HB   LEU  18           HB2      LEU  18 -11.066   0.439   6.503
  122   2HB   LEU  18           HB1      LEU  18 -11.477  -0.777   5.294
  123    HG   LEU  18           HG       LEU  18  -8.624  -0.581   5.437
  124   1HD1  LEU  18          HD13      LEU  18 -10.014  -1.001   8.102
  125   2HD1  LEU  18          HD12      LEU  18  -8.303  -1.290   7.792
  126   3HD1  LEU  18          HD11      LEU  18  -8.954   0.345   7.690
  127   1HD2  LEU  18          HD21      LEU  18 -10.778  -2.560   5.616
  128   2HD2  LEU  18          HD23      LEU  18  -9.177  -2.710   4.891
  129   3HD2  LEU  18          HD22      LEU  18  -9.391  -2.974   6.622
  130    H    ASN  19           HN       ASN  19 -10.336   3.255   3.708
  131    HA   ASN  19           HA       ASN  19  -8.889   4.320   6.076
  132   1HB   ASN  19           HB2      ASN  19  -7.263   5.471   4.753
  133   2HB   ASN  19           HB1      ASN  19  -7.290   3.819   4.130
  134   1HD2  ASN  19          HD22      ASN  19  -7.714   6.539   1.412
  135   2HD2  ASN  19          HD21      ASN  19  -6.713   6.551   2.782
  136    H    GLN  20           HN       GLN  20 -10.337   5.797   6.845
  137    HA   GLN  20           HA       GLN  20 -11.852   7.586   6.876
  138   1HB   GLN  20           HB2      GLN  20 -10.516   8.093   4.201
  139   2HB   GLN  20           HB1      GLN  20 -11.674   9.201   4.941
  140   1HG   GLN  20           HG2      GLN  20  -9.699   8.461   6.897
  141   2HG   GLN  20           HG1      GLN  20  -8.883   9.027   5.440
  142   1HE2  GLN  20          HE22      GLN  20 -10.498  12.305   5.632
  143   2HE2  GLN  20          HE21      GLN  20 -10.137  11.118   4.474
  144    H    THR  21           HN       THR  21 -12.012   7.278   3.375
  145    HA   THR  21           HA       THR  21 -14.560   5.762   3.617
  146    HB   THR  21           HB       THR  21 -14.947   7.696   1.578
  147    HG1  THR  21           HG1      THR  21 -13.463   9.036   2.508
  148   1HG2  THR  21          HG22      THR  21 -16.154   6.821   4.116
  149   2HG2  THR  21          HG21      THR  21 -16.513   8.494   3.685
  150   3HG2  THR  21          HG23      THR  21 -16.922   7.189   2.572
  151    H    SER  22           HN       SER  22 -12.099   4.727   2.748
  152    HA   SER  22           HA       SER  22 -12.828   3.836   0.075
  153   1HB   SER  22           HB2      SER  22 -10.104   5.005   0.054
  154   2HB   SER  22           HB1      SER  22 -11.314   4.946  -1.227
  155    HG   SER  22           HG       SER  22 -11.463   6.998  -0.680
  156    H    TYR  23           HN       TYR  23  -9.965   3.158  -0.502
  157    HA   TYR  23           HA       TYR  23  -9.698   0.960   1.482
  158   1HB   TYR  23           HB2      TYR  23  -8.413   1.009  -1.246
  159   2HB   TYR  23           HB1      TYR  23  -8.789  -0.388  -0.236
  160    HD1  TYR  23           HD2      TYR  23 -11.454  -0.351   0.497
  161    HD2  TYR  23           HD1      TYR  23  -9.763   1.222  -3.124
  162    HE1  TYR  23           HE2      TYR  23 -13.653  -0.575  -0.626
  163    HE2  TYR  23           HE1      TYR  23 -11.961   0.998  -4.248
  164    HH   TYR  23           HH       TYR  23 -14.346   0.887  -3.613
  165    H    LEU  24           HN       LEU  24  -7.053   0.289   0.675
  166    HA   LEU  24           HA       LEU  24  -5.101   2.238   0.589
  167   1HB   LEU  24           HB2      LEU  24  -5.984   3.461   2.422
  168   2HB   LEU  24           HB1      LEU  24  -6.310   1.995   3.346
  169    HG   LEU  24           HG       LEU  24  -3.853   1.590   3.498
  170   1HD1  LEU  24          HD11      LEU  24  -3.496   3.064   1.364
  171   2HD1  LEU  24          HD13      LEU  24  -3.447   4.404   2.509
  172   3HD1  LEU  24          HD12      LEU  24  -2.274   3.092   2.635
  173   1HD2  LEU  24          HD23      LEU  24  -5.405   3.351   4.951
  174   2HD2  LEU  24          HD22      LEU  24  -3.779   2.836   5.397
  175   3HD2  LEU  24          HD21      LEU  24  -4.015   4.346   4.518
  176    H    CYS  25           HN       CYS  25  -3.280   1.011   0.324
  177    HA   CYS  25           HA       CYS  25  -3.112  -1.561   1.841
  178   1HB   CYS  25           HB2      CYS  25  -1.491  -1.008  -0.629
  179   2HB   CYS  25           HB1      CYS  25  -2.017  -2.554   0.035
  180    H    VAL  26           HN       VAL  26  -0.597  -2.212   1.901
  181    HA   VAL  26           HA       VAL  26   0.952   0.214   2.707
  182    HB   VAL  26           HB       VAL  26   1.965  -1.475   4.458
  183   1HG1  VAL  26          HG13      VAL  26  -0.437   0.253   4.503
  184   2HG1  VAL  26          HG12      VAL  26  -0.321  -0.894   5.838
  185   3HG1  VAL  26          HG11      VAL  26   0.979   0.265   5.556
  186   1HG2  VAL  26          HG23      VAL  26   0.553  -3.355   3.448
  187   2HG2  VAL  26          HG22      VAL  26   0.465  -3.184   5.201
  188   3HG2  VAL  26          HG21      VAL  26  -0.843  -2.574   4.189
  189    H    CYS  27           HN       CYS  27   3.338  -0.202   2.701
  190    HA   CYS  27           HA       CYS  27   4.148  -1.504   0.273
  191   1HB   CYS  27           HB2      CYS  27   5.935  -0.762   2.608
  192   2HB   CYS  27           HB1      CYS  27   6.398  -0.923   0.916
  193    H    ALA  28           HN       ALA  28   5.571  -2.321   3.443
  194    HA   ALA  28           HA       ALA  28   4.682  -5.071   3.394
  195   1HB   ALA  28           HB2      ALA  28   6.676  -4.676   1.610
  196   2HB   ALA  28           HB1      ALA  28   7.636  -4.935   3.067
  197   3HB   ALA  28           HB3      ALA  28   6.502  -6.173   2.524
  198    H    GLU  29           HN       GLU  29   7.299  -5.869   4.717
  199    HA   GLU  29           HA       GLU  29   6.623  -5.279   7.404
  200   1HB   GLU  29           HB2      GLU  29   8.346  -6.998   6.399
  201   2HB   GLU  29           HB1      GLU  29   9.490  -5.668   6.577
  202   1HG   GLU  29           HG2      GLU  29   7.907  -5.878   8.971
  203   2HG   GLU  29           HG1      GLU  29   8.599  -7.455   8.590
  204    H    GLY  30           HN       GLY  30   8.192  -3.443   4.963
  205   1HA   GLY  30           HA2      GLY  30   8.203  -1.056   6.621
  206   2HA   GLY  30           HA1      GLY  30   9.830  -1.629   6.226
  207    H    PHE  31           HN       PHE  31  10.559  -1.472   4.085
  208    HA   PHE  31           HA       PHE  31  10.670  -0.604   1.918
  209   1HB   PHE  31           HB2      PHE  31   7.746  -1.309   2.168
  210   2HB   PHE  31           HB1      PHE  31   8.417  -0.633   0.682
  211    HD1  PHE  31           HD1      PHE  31   9.587  -3.159   3.208
  212    HD2  PHE  31           HD2      PHE  31   8.824  -2.267  -0.924
  213    HE1  PHE  31           HE1      PHE  31  10.423  -5.403   2.569
  214    HE2  PHE  31           HE2      PHE  31   9.660  -4.512  -1.563
  215    HZ   PHE  31           HZ       PHE  31  10.460  -6.081   0.184
  216    H    ALA  32           HN       ALA  32  10.875   1.463   1.237
  217    HA   ALA  32           HA       ALA  32   9.213   3.533   2.595
  218   1HB   ALA  32           HB1      ALA  32  11.976   3.484   1.441
  219   2HB   ALA  32           HB3      ALA  32  11.098   5.014   1.439
  220   3HB   ALA  32           HB2      ALA  32  11.410   4.178   2.961
  221    HA   PRO  33           HA       PRO  33   7.014   3.324  -1.362
  222   1HB   PRO  33           HB2      PRO  33   5.688   5.754  -0.577
  223   2HB   PRO  33           HB1      PRO  33   5.007   4.125  -0.676
  224   1HG   PRO  33           HG2      PRO  33   5.640   5.623   1.698
  225   2HG   PRO  33           HG1      PRO  33   4.967   3.991   1.592
  226   1HD   PRO  33           HD2      PRO  33   7.631   4.749   2.374
  227   2HD   PRO  33           HD1      PRO  33   6.955   3.113   2.254
  228    H    ILE  34           HN       ILE  34   8.234   4.076  -3.044
  229    HA   ILE  34           HA       ILE  34   9.643   6.654  -2.758
  230    HB   ILE  34           HB       ILE  34  11.213   5.689  -4.041
  231   1HG1  ILE  34          HG12      ILE  34   8.992   5.379  -6.080
  232   2HG1  ILE  34          HG11      ILE  34  10.247   6.615  -6.034
  233   1HG2  ILE  34          HG21      ILE  34  10.046   3.577  -3.060
  234   2HG2  ILE  34          HG23      ILE  34   9.477   3.329  -4.710
  235   3HG2  ILE  34          HG22      ILE  34  11.207   3.377  -4.372
  236   1HD1  ILE  34          HD12      ILE  34  11.834   4.463  -6.099
  237   2HD1  ILE  34          HD11      ILE  34  10.426   3.763  -6.897
  238   3HD1  ILE  34          HD13      ILE  34  11.204   5.193  -7.576
  239    HA   PRO  35           HA       PRO  35   6.785   7.518  -6.433
  240   1HB   PRO  35           HB2      PRO  35   4.386   5.976  -6.275
  241   2HB   PRO  35           HB1      PRO  35   5.622   5.915  -7.539
  242   1HG   PRO  35           HG2      PRO  35   5.062   3.931  -5.531
  243   2HG   PRO  35           HG1      PRO  35   6.298   3.878  -6.796
  244   1HD   PRO  35           HD2      PRO  35   6.656   4.328  -3.960
  245   2HD   PRO  35           HD1      PRO  35   7.900   4.176  -5.215
  246    H    HIS  36           HN       HIS  36   6.082   6.960  -3.183
  247    HA   HIS  36           HA       HIS  36   4.941   8.318  -1.634
  248   1HB   HIS  36           HB2      HIS  36   3.910  10.001  -3.912
  249   2HB   HIS  36           HB1      HIS  36   4.278  10.489  -2.256
  250    HD1  HIS  36           HD1      HIS  36   5.552  11.443  -5.196
  251    HD2  HIS  36           HD2      HIS  36   7.382   9.317  -2.113
  252    HE1  HIS  36           HE1      HIS  36   8.047  11.778  -5.477
  253    H    GLU  37           HN       GLU  37   3.759   6.073  -3.316
  254    HA   GLU  37           HA       GLU  37   0.882   6.798  -2.916
  255   1HB   GLU  37           HB2      GLU  37   2.221   5.021  -4.956
  256   2HB   GLU  37           HB1      GLU  37   0.501   4.883  -4.595
  257   1HG   GLU  37           HG2      GLU  37   1.624   7.599  -5.164
  258   2HG   GLU  37           HG1      GLU  37   1.348   6.501  -6.517
  259    HA   PRO  38           HA       PRO  38   0.915   3.210  -0.382
  260   1HB   PRO  38           HB2      PRO  38  -1.926   2.831  -0.400
  261   2HB   PRO  38           HB1      PRO  38  -0.957   3.715   0.788
  262   1HG   PRO  38           HG2      PRO  38  -2.736   4.801  -1.206
  263   2HG   PRO  38           HG1      PRO  38  -1.793   5.677   0.006
  264   1HD   PRO  38           HD2      PRO  38  -1.319   5.540  -2.826
  265   2HD   PRO  38           HD1      PRO  38  -0.366   6.399  -1.602
  266    H    HIS  39           HN       HIS  39   1.848   1.670  -1.909
  267    HA   HIS  39           HA       HIS  39   0.652  -0.769  -2.215
  268   1HB   HIS  39           HB2      HIS  39  -0.131  -0.733  -4.649
  269   2HB   HIS  39           HB1      HIS  39  -1.200   0.038  -3.485
  270    HD1  HIS  39           HD1      HIS  39  -2.128   2.087  -4.557
  271    HD2  HIS  39           HD2      HIS  39   1.909   1.585  -5.464
  272    HE1  HIS  39           HE1      HIS  39  -1.451   4.092  -5.949
  273    H    ARG  40           HN       ARG  40   2.789   1.625  -3.476
  274    HA   ARG  40           HA       ARG  40   4.506  -0.560  -4.572
  275   1HB   ARG  40           HB2      ARG  40   3.708   2.054  -5.799
  276   2HB   ARG  40           HB1      ARG  40   5.330   1.435  -6.118
  277   1HG   ARG  40           HG2      ARG  40   4.231  -0.770  -6.758
  278   2HG   ARG  40           HG1      ARG  40   2.688   0.084  -6.710
  279   1HD   ARG  40           HD2      ARG  40   4.806   1.455  -8.245
  280   2HD   ARG  40           HD1      ARG  40   4.273  -0.083  -8.932
  281    HE   ARG  40           HE       ARG  40   1.908   1.236  -8.333
  282   1HH1  ARG  40          HH21      ARG  40   4.501   3.091  -9.235
  283   2HH1  ARG  40          HH22      ARG  40   3.843   3.631 -10.743
  284   1HH2  ARG  40          HH11      ARG  40   1.160   1.436 -10.662
  285   2HH2  ARG  40          HH12      ARG  40   1.952   2.694 -11.552
  286    H    CYS  41           HN       CYS  41   6.423  -0.624  -3.516
  287    HA   CYS  41           HA       CYS  41   7.703   1.891  -2.642
  288   1HB   CYS  41           HB2      CYS  41   7.177  -0.354  -0.676
  289   2HB   CYS  41           HB1      CYS  41   7.912   1.214  -0.330
  290    H    GLN  42           HN       GLN  42   9.988   1.489  -1.979
  291    HA   GLN  42           HA       GLN  42  11.061  -0.878  -3.424
  292   1HB   GLN  42           HB2      GLN  42  11.753   1.747  -3.635
  293   2HB   GLN  42           HB1      GLN  42  12.916   1.204  -2.425
  294   1HG   GLN  42           HG2      GLN  42  14.144   0.435  -4.160
  295   2HG   GLN  42           HG1      GLN  42  12.940  -0.846  -4.297
  296   1HE2  GLN  42          HE22      GLN  42  12.358   2.410  -6.752
  297   2HE2  GLN  42          HE21      GLN  42  12.870   2.664  -5.154
  298    H    MET  43           HN       MET  43  13.645  -0.442  -1.927
  299    HA   MET  43           HA       MET  43  12.844  -1.923   0.538
  300   1HB   MET  43           HB2      MET  43  14.351  -3.046  -1.201
  301   2HB   MET  43           HB1      MET  43  15.594  -1.890  -0.719
  302   1HG   MET  43           HG2      MET  43  16.112  -3.527   0.797
  303   2HG   MET  43           HG1      MET  43  14.822  -2.757   1.721
  304   1HE   MET  43           HE2      MET  43  16.148  -5.234  -0.420
  305   2HE   MET  43           HE1      MET  43  15.345  -6.738   0.025
  306   3HE   MET  43           HE3      MET  43  14.755  -5.788  -1.345
  307    H    PHE  44           HN       PHE  44  12.448   0.427   1.310
  308    HA   PHE  44           HA       PHE  44  13.138   2.230   2.647
  309   1HB   PHE  44           HB2      PHE  44  14.274  -0.030   3.679
  310   2HB   PHE  44           HB1      PHE  44  15.704   0.955   3.373
  311    HD1  PHE  44           HD2      PHE  44  12.200   1.550   4.600
  312    HD2  PHE  44           HD1      PHE  44  16.400   2.227   5.188
  313    HE1  PHE  44           HE2      PHE  44  11.699   2.902   6.617
  314    HE2  PHE  44           HE1      PHE  44  15.899   3.579   7.205
  315    HZ   PHE  44           HZ       PHE  44  13.549   3.916   7.920
   
  No H/Q in entry =         315
  Start of MODEL    6
    1   1H    GLU   1           HT3      GLU   1  -2.926  -5.272 -18.151
    2   2H    GLU   1           HT2      GLU   1  -1.589  -5.586 -17.153
    3   3H    GLU   1           HT1      GLU   1  -1.538  -5.997 -18.801
    4    HA   GLU   1           HA       GLU   1  -3.238  -7.658 -18.497
    5   1HB   GLU   1           HB2      GLU   1  -0.617  -7.691 -17.324
    6   2HB   GLU   1           HB1      GLU   1  -1.706  -8.634 -16.307
    7   1HG   GLU   1           HG2      GLU   1  -2.370  -9.299 -18.969
    8   2HG   GLU   1           HG1      GLU   1  -0.608  -9.310 -18.892
    9    HA   PRO   2           HA       PRO   2  -5.962  -6.117 -15.267
   10   1HB   PRO   2           HB2      PRO   2  -7.643  -8.405 -15.729
   11   2HB   PRO   2           HB1      PRO   2  -7.955  -6.720 -16.166
   12   1HG   PRO   2           HG2      PRO   2  -7.287  -8.897 -17.926
   13   2HG   PRO   2           HG1      PRO   2  -7.589  -7.207 -18.355
   14   1HD   PRO   2           HD2      PRO   2  -5.068  -8.598 -18.336
   15   2HD   PRO   2           HD1      PRO   2  -5.376  -6.903 -18.762
   16    H    VAL   3           HN       VAL   3  -4.745  -6.617 -13.412
   17    HA   VAL   3           HA       VAL   3  -5.293  -9.227 -12.182
   18    HB   VAL   3           HB       VAL   3  -2.477  -8.344 -12.866
   19   1HG1  VAL   3          HG13      VAL   3  -3.368  -9.669 -10.547
   20   2HG1  VAL   3          HG12      VAL   3  -2.716 -10.935 -11.588
   21   3HG1  VAL   3          HG11      VAL   3  -1.707  -9.561 -11.132
   22   1HG2  VAL   3          HG23      VAL   3  -3.695  -9.538 -14.656
   23   2HG2  VAL   3          HG22      VAL   3  -2.394 -10.535 -14.005
   24   3HG2  VAL   3          HG21      VAL   3  -4.065 -10.846 -13.532
   25    H    ASP   4           HN       ASP   4  -5.507  -8.949 -10.001
   26    HA   ASP   4           HA       ASP   4  -4.465  -6.391  -8.849
   27   1HB   ASP   4           HB2      ASP   4  -7.048  -7.788  -8.623
   28   2HB   ASP   4           HB1      ASP   4  -6.368  -7.290  -7.071
   29    HA   PRO   5           HA       PRO   5  -1.891  -8.919  -6.414
   30   1HB   PRO   5           HB2      PRO   5  -1.624  -6.934  -4.365
   31   2HB   PRO   5           HB1      PRO   5  -0.477  -7.324  -5.653
   32   1HG   PRO   5           HG2      PRO   5  -2.143  -4.983  -5.417
   33   2HG   PRO   5           HG1      PRO   5  -0.973  -5.365  -6.687
   34   1HD   PRO   5           HD2      PRO   5  -3.841  -5.402  -6.870
   35   2HD   PRO   5           HD1      PRO   5  -2.664  -5.806  -8.134
   36    H    CYS   6           HN       CYS   6  -3.971  -6.850  -4.340
   37    HA   CYS   6           HA       CYS   6  -4.513  -9.226  -2.644
   38   1HB   CYS   6           HB2      CYS   6  -3.950  -6.645  -1.957
   39   2HB   CYS   6           HB1      CYS   6  -5.716  -6.622  -1.917
   40    H    PHE   7           HN       PHE   7  -5.904  -7.593  -5.243
   41    HA   PHE   7           HA       PHE   7  -8.013  -7.821  -6.254
   42   1HB   PHE   7           HB2      PHE   7  -7.639 -10.240  -5.457
   43   2HB   PHE   7           HB1      PHE   7  -8.680  -9.826  -4.091
   44    HD1  PHE   7           HD2      PHE   7  -8.609  -9.468  -7.832
   45    HD2  PHE   7           HD1      PHE   7 -10.965 -10.194  -4.315
   46    HE1  PHE   7           HE2      PHE   7 -10.615  -9.819  -9.248
   47    HE2  PHE   7           HE1      PHE   7 -12.971 -10.545  -5.730
   48    HZ   PHE   7           HZ       PHE   7 -12.796 -10.358  -8.197
   49    H    ARG   8           HN       ARG   8  -8.148  -5.590  -5.142
   50    HA   ARG   8           HA       ARG   8 -10.715  -5.112  -4.148
   51   1HB   ARG   8           HB2      ARG   8 -10.100  -4.646  -1.688
   52   2HB   ARG   8           HB1      ARG   8 -10.312  -6.335  -2.152
   53   1HG   ARG   8           HG2      ARG   8  -7.618  -5.753  -2.705
   54   2HG   ARG   8           HG1      ARG   8  -7.942  -5.007  -1.139
   55   1HD   ARG   8           HD2      ARG   8  -8.828  -7.828  -1.737
   56   2HD   ARG   8           HD1      ARG   8  -7.200  -7.485  -1.147
   57    HE   ARG   8           HE       ARG   8  -8.839  -6.149   0.640
   58   1HH1  ARG   8          HH21      ARG   8  -7.984  -9.330  -0.273
   59   2HH1  ARG   8          HH22      ARG   8  -8.864 -10.092   1.010
   60   1HH2  ARG   8          HH11      ARG   8 -10.258  -7.137   2.170
   61   2HH2  ARG   8          HH12      ARG   8 -10.152  -8.852   2.391
   62    H    ALA   9           HN       ALA   9  -7.309  -4.211  -3.955
   63    HA   ALA   9           HA       ALA   9  -7.886  -1.533  -4.893
   64   1HB   ALA   9           HB1      ALA   9  -8.259  -1.786  -2.195
   65   2HB   ALA   9           HB3      ALA   9  -6.554  -1.342  -2.262
   66   3HB   ALA   9           HB2      ALA   9  -7.769  -0.289  -2.987
   67    H    ASN  10           HN       ASN  10  -5.751  -0.203  -4.819
   68    HA   ASN  10           HA       ASN  10  -3.659  -1.824  -5.962
   69   1HB   ASN  10           HB2      ASN  10  -3.528   1.048  -4.990
   70   2HB   ASN  10           HB1      ASN  10  -2.397   0.269  -6.099
   71   1HD2  ASN  10          HD22      ASN  10  -4.943   0.086  -8.744
   72   2HD2  ASN  10          HD21      ASN  10  -3.810  -0.940  -8.006
   73    H    CYS  11           HN       CYS  11  -3.202  -3.338  -4.237
   74    HA   CYS  11           HA       CYS  11  -1.555  -2.131  -2.047
   75   1HB   CYS  11           HB2      CYS  11  -2.990  -4.761  -1.744
   76   2HB   CYS  11           HB1      CYS  11  -2.408  -3.666  -0.489
   77    H    GLU  12           HN       GLU  12   0.549  -2.650  -2.424
   78    HA   GLU  12           HA       GLU  12   1.205  -5.092  -3.955
   79   1HB   GLU  12           HB2      GLU  12   2.368  -2.864  -4.337
   80   2HB   GLU  12           HB1      GLU  12   3.123  -3.075  -2.757
   81   1HG   GLU  12           HG2      GLU  12   4.541  -4.687  -3.510
   82   2HG   GLU  12           HG1      GLU  12   3.309  -5.427  -4.532
   83    H    TYR  13           HN       TYR  13   0.217  -4.816  -0.998
   84    HA   TYR  13           HA       TYR  13   1.737  -7.071   0.013
   85   1HB   TYR  13           HB2      TYR  13   3.086  -4.815   0.446
   86   2HB   TYR  13           HB1      TYR  13   1.945  -4.657   1.782
   87    HD1  TYR  13           HD1      TYR  13   4.140  -7.253   0.183
   88    HD2  TYR  13           HD2      TYR  13   2.505  -5.658   3.823
   89    HE1  TYR  13           HE1      TYR  13   5.471  -8.880   1.497
   90    HE2  TYR  13           HE2      TYR  13   3.833  -7.286   5.134
   91    HH   TYR  13           HH       TYR  13   5.716  -8.682   4.964
   92    H    GLN  14           HN       GLN  14   0.955  -5.801   2.824
   93    HA   GLN  14           HA       GLN  14  -1.525  -7.169   3.090
   94   1HB   GLN  14           HB2      GLN  14   0.027  -6.481   4.977
   95   2HB   GLN  14           HB1      GLN  14  -0.589  -4.839   4.789
   96   1HG   GLN  14           HG2      GLN  14  -2.499  -5.335   5.885
   97   2HG   GLN  14           HG1      GLN  14  -2.748  -6.794   4.926
   98   1HE2  GLN  14          HE22      GLN  14  -1.585  -8.937   7.464
   99   2HE2  GLN  14          HE21      GLN  14  -2.343  -8.778   5.953
  100    H    CYS  15           HN       CYS  15  -3.580  -6.542   2.604
  101    HA   CYS  15           HA       CYS  15  -3.945  -3.710   1.717
  102   1HB   CYS  15           HB2      CYS  15  -5.743  -4.569   0.264
  103   2HB   CYS  15           HB1      CYS  15  -4.210  -5.364  -0.090
  104    H    GLN  16           HN       GLN  16  -5.041  -2.576   3.231
  105    HA   GLN  16           HA       GLN  16  -7.219  -3.983   4.727
  106   1HB   GLN  16           HB2      GLN  16  -5.167  -1.984   5.550
  107   2HB   GLN  16           HB1      GLN  16  -6.773  -1.818   6.260
  108   1HG   GLN  16           HG2      GLN  16  -6.704  -4.018   7.180
  109   2HG   GLN  16           HG1      GLN  16  -5.295  -4.455   6.212
  110   1HE2  GLN  16          HE22      GLN  16  -3.927  -3.675   9.546
  111   2HE2  GLN  16          HE21      GLN  16  -4.855  -4.902   8.827
  112    HA   PRO  17           HA       PRO  17  -8.777  -0.739   1.661
  113   1HB   PRO  17           HB2      PRO  17 -11.172  -2.317   1.560
  114   2HB   PRO  17           HB1      PRO  17 -10.004  -2.031   0.262
  115   1HG   PRO  17           HG2      PRO  17 -10.414  -4.455   1.775
  116   2HG   PRO  17           HG1      PRO  17  -9.280  -4.177   0.447
  117   1HD   PRO  17           HD2      PRO  17  -8.668  -4.466   3.235
  118   2HD   PRO  17           HD1      PRO  17  -7.545  -4.132   1.906
  119    H    LEU  18           HN       LEU  18  -9.388   0.932   2.976
  120    HA   LEU  18           HA       LEU  18 -11.871   1.293   4.093
  121   1HB   LEU  18           HB2      LEU  18 -10.189  -0.437   5.761
  122   2HB   LEU  18           HB1      LEU  18 -10.889   0.936   6.618
  123    HG   LEU  18           HG       LEU  18 -12.731  -0.465   4.784
  124   1HD1  LEU  18          HD13      LEU  18 -11.320  -2.297   5.864
  125   2HD1  LEU  18          HD12      LEU  18 -11.984  -1.769   7.409
  126   3HD1  LEU  18          HD11      LEU  18 -13.056  -2.395   6.157
  127   1HD2  LEU  18          HD22      LEU  18 -12.883   1.362   6.870
  128   2HD2  LEU  18          HD21      LEU  18 -14.247   0.486   6.173
  129   3HD2  LEU  18          HD23      LEU  18 -13.439  -0.140   7.610
  130    H    ASN  19           HN       ASN  19 -11.181   3.337   3.336
  131    HA   ASN  19           HA       ASN  19  -9.827   4.956   5.390
  132   1HB   ASN  19           HB2      ASN  19  -8.195   5.903   3.837
  133   2HB   ASN  19           HB1      ASN  19  -7.994   4.149   3.893
  134   1HD2  ASN  19          HD22      ASN  19  -8.100   5.227   0.298
  135   2HD2  ASN  19          HD21      ASN  19  -7.110   5.618   1.620
  136    H    GLN  20           HN       GLN  20  -9.502   7.086   3.233
  137    HA   GLN  20           HA       GLN  20 -11.796   8.575   3.625
  138   1HB   GLN  20           HB2      GLN  20  -9.683   8.525   1.583
  139   2HB   GLN  20           HB1      GLN  20 -11.202   9.219   1.013
  140   1HG   GLN  20           HG2      GLN  20 -10.244  11.104   1.953
  141   2HG   GLN  20           HG1      GLN  20 -11.104  10.473   3.358
  142   1HE2  GLN  20          HE22      GLN  20  -7.012  10.273   3.242
  143   2HE2  GLN  20          HE21      GLN  20  -7.880  10.625   1.826
  144    H    THR  21           HN       THR  21 -11.298   6.854   0.536
  145    HA   THR  21           HA       THR  21 -13.843   5.503   0.651
  146    HB   THR  21           HB       THR  21 -14.251   7.213  -1.589
  147    HG1  THR  21           HG1      THR  21 -13.510   9.033  -0.898
  148   1HG2  THR  21          HG22      THR  21 -15.916   5.999  -0.116
  149   2HG2  THR  21          HG21      THR  21 -15.663   7.264   1.087
  150   3HG2  THR  21          HG23      THR  21 -16.339   7.670  -0.490
  151    H    SER  22           HN       SER  22 -10.971   5.127  -0.086
  152    HA   SER  22           HA       SER  22 -11.494   3.842  -2.715
  153   1HB   SER  22           HB2      SER  22  -9.705   6.111  -2.241
  154   2HB   SER  22           HB1      SER  22  -8.888   4.740  -2.993
  155    HG   SER  22           HG       SER  22 -10.000   6.301  -4.422
  156    H    TYR  23           HN       TYR  23 -10.942   3.047   0.209
  157    HA   TYR  23           HA       TYR  23  -9.848   1.258   1.246
  158   1HB   TYR  23           HB2      TYR  23  -8.829   0.589  -1.535
  159   2HB   TYR  23           HB1      TYR  23  -8.996  -0.510  -0.163
  160    HD1  TYR  23           HD2      TYR  23 -11.587  -0.007   0.942
  161    HD2  TYR  23           HD1      TYR  23 -10.386   0.038  -3.182
  162    HE1  TYR  23           HE2      TYR  23 -13.917  -0.506   0.258
  163    HE2  TYR  23           HE1      TYR  23 -12.717  -0.460  -3.865
  164    HH   TYR  23           HH       TYR  23 -14.750  -1.573  -2.787
  165    H    LEU  24           HN       LEU  24  -7.817   0.826   2.080
  166    HA   LEU  24           HA       LEU  24  -5.544   2.416   1.004
  167   1HB   LEU  24           HB2      LEU  24  -6.550   3.751   2.764
  168   2HB   LEU  24           HB1      LEU  24  -6.568   2.364   3.853
  169    HG   LEU  24           HG       LEU  24  -3.907   2.545   2.994
  170   1HD1  LEU  24          HD11      LEU  24  -4.718   4.897   2.218
  171   2HD1  LEU  24          HD13      LEU  24  -4.742   5.282   3.939
  172   3HD1  LEU  24          HD12      LEU  24  -3.234   4.793   3.165
  173   1HD2  LEU  24          HD23      LEU  24  -5.180   2.176   5.317
  174   2HD2  LEU  24          HD22      LEU  24  -3.489   2.674   5.265
  175   3HD2  LEU  24          HD21      LEU  24  -4.753   3.874   5.535
  176    H    CYS  25           HN       CYS  25  -3.655   1.248   1.009
  177    HA   CYS  25           HA       CYS  25  -3.616  -1.266   2.634
  178   1HB   CYS  25           HB2      CYS  25  -1.883  -1.115   0.227
  179   2HB   CYS  25           HB1      CYS  25  -2.805  -2.474   0.869
  180    H    VAL  26           HN       VAL  26  -1.092  -2.015   2.626
  181    HA   VAL  26           HA       VAL  26   0.385   0.354   3.692
  182    HB   VAL  26           HB       VAL  26   1.270  -2.452   4.241
  183   1HG1  VAL  26          HG13      VAL  26   1.571   0.253   5.350
  184   2HG1  VAL  26          HG12      VAL  26   1.261  -0.977   6.575
  185   3HG1  VAL  26          HG11      VAL  26   2.639  -1.143   5.487
  186   1HG2  VAL  26          HG23      VAL  26  -1.174  -1.113   5.435
  187   2HG2  VAL  26          HG22      VAL  26  -1.093  -2.685   4.639
  188   3HG2  VAL  26          HG21      VAL  26  -0.334  -2.454   6.214
  189    H    CYS  27           HN       CYS  27   2.967  -0.717   3.663
  190    HA   CYS  27           HA       CYS  27   3.478  -0.833   0.725
  191   1HB   CYS  27           HB2      CYS  27   4.612   0.753   2.722
  192   2HB   CYS  27           HB1      CYS  27   5.828  -0.488   2.423
  193    H    ALA  28           HN       ALA  28   5.112  -2.068   3.663
  194    HA   ALA  28           HA       ALA  28   4.856  -4.822   3.052
  195   1HB   ALA  28           HB3      ALA  28   6.175  -4.206   1.034
  196   2HB   ALA  28           HB2      ALA  28   7.457  -3.608   2.082
  197   3HB   ALA  28           HB1      ALA  28   7.049  -5.324   2.079
  198    H    GLU  29           HN       GLU  29   7.753  -5.352   3.783
  199    HA   GLU  29           HA       GLU  29   7.756  -4.217   6.540
  200   1HB   GLU  29           HB2      GLU  29   6.841  -6.680   6.230
  201   2HB   GLU  29           HB1      GLU  29   8.557  -7.074   6.116
  202   1HG   GLU  29           HG2      GLU  29   9.002  -6.386   8.298
  203   2HG   GLU  29           HG1      GLU  29   7.605  -5.308   8.350
  204    H    GLY  30           HN       GLY  30   9.384  -3.004   4.879
  205   1HA   GLY  30           HA2      GLY  30  11.879  -2.830   5.670
  206   2HA   GLY  30           HA1      GLY  30  12.005  -4.424   4.922
  207    H    PHE  31           HN       PHE  31  10.105  -1.666   3.746
  208    HA   PHE  31           HA       PHE  31  11.932  -1.535   1.387
  209   1HB   PHE  31           HB2      PHE  31   8.901  -1.356   1.395
  210   2HB   PHE  31           HB1      PHE  31   9.930  -1.130  -0.021
  211    HD1  PHE  31           HD2      PHE  31   9.585  -3.632   2.775
  212    HD2  PHE  31           HD1      PHE  31  10.127  -2.945  -1.430
  213    HE1  PHE  31           HE2      PHE  31   9.626  -6.078   2.379
  214    HE2  PHE  31           HE1      PHE  31  10.165  -5.390  -1.826
  215    HZ   PHE  31           HZ       PHE  31   9.914  -6.959   0.080
  216    H    ALA  32           HN       ALA  32   9.988   0.616   0.391
  217    HA   ALA  32           HA       ALA  32  10.044   2.753   2.323
  218   1HB   ALA  32           HB3      ALA  32  12.520   2.398   1.576
  219   2HB   ALA  32           HB2      ALA  32  12.002   3.151   0.067
  220   3HB   ALA  32           HB1      ALA  32  11.871   4.037   1.587
  221    HA   PRO  33           HA       PRO  33   6.870   3.059  -0.960
  222   1HB   PRO  33           HB2      PRO  33   5.905   5.341   0.507
  223   2HB   PRO  33           HB1      PRO  33   5.135   3.759   0.318
  224   1HG   PRO  33           HG2      PRO  33   6.408   4.825   2.670
  225   2HG   PRO  33           HG1      PRO  33   5.642   3.243   2.473
  226   1HD   PRO  33           HD2      PRO  33   8.451   3.820   2.685
  227   2HD   PRO  33           HD1      PRO  33   7.679   2.239   2.458
  228    H    ILE  34           HN       ILE  34   7.548   4.125  -2.775
  229    HA   ILE  34           HA       ILE  34   9.236   6.520  -2.488
  230    HB   ILE  34           HB       ILE  34   9.773   4.648  -4.094
  231   1HG1  ILE  34          HG12      ILE  34  10.564   7.086  -4.225
  232   2HG1  ILE  34          HG11      ILE  34  10.683   6.136  -5.704
  233   1HG2  ILE  34          HG21      ILE  34   7.245   5.704  -5.341
  234   2HG2  ILE  34          HG23      ILE  34   8.500   4.978  -6.343
  235   3HG2  ILE  34          HG22      ILE  34   7.731   4.032  -5.069
  236   1HD1  ILE  34          HD12      ILE  34   8.084   7.282  -5.685
  237   2HD1  ILE  34          HD11      ILE  34   9.209   8.564  -5.243
  238   3HD1  ILE  34          HD13      ILE  34   9.428   7.680  -6.752
  239    HA   PRO  35           HA       PRO  35   5.512   8.297  -4.720
  240   1HB   PRO  35           HB2      PRO  35   3.047   7.184  -3.907
  241   2HB   PRO  35           HB1      PRO  35   3.811   6.998  -5.492
  242   1HG   PRO  35           HG2      PRO  35   3.477   4.999  -3.426
  243   2HG   PRO  35           HG1      PRO  35   4.158   4.800  -5.047
  244   1HD   PRO  35           HD2      PRO  35   5.559   4.917  -2.514
  245   2HD   PRO  35           HD1      PRO  35   6.220   4.605  -4.126
  246    H    HIS  36           HN       HIS  36   6.199   7.657  -1.600
  247    HA   HIS  36           HA       HIS  36   5.849   8.870   0.378
  248   1HB   HIS  36           HB2      HIS  36   4.146  10.744  -1.282
  249   2HB   HIS  36           HB1      HIS  36   4.986  11.102   0.229
  250    HD1  HIS  36           HD1      HIS  36   5.487  12.634  -2.511
  251    HD2  HIS  36           HD2      HIS  36   7.864   9.572  -0.978
  252    HE1  HIS  36           HE1      HIS  36   7.770  12.899  -3.575
  253    H    GLU  37           HN       GLU  37   3.799   6.979  -1.106
  254    HA   GLU  37           HA       GLU  37   1.590   7.509   0.849
  255   1HB   GLU  37           HB2      GLU  37   1.496   7.176  -2.074
  256   2HB   GLU  37           HB1      GLU  37   0.362   6.144  -1.203
  257   1HG   GLU  37           HG2      GLU  37  -0.095   8.398   0.145
  258   2HG   GLU  37           HG1      GLU  37   0.478   9.127  -1.355
  259    HA   PRO  38           HA       PRO  38   2.122   3.221   1.599
  260   1HB   PRO  38           HB2      PRO  38  -0.444   2.810   2.797
  261   2HB   PRO  38           HB1      PRO  38   1.077   3.198   3.613
  262   1HG   PRO  38           HG2      PRO  38  -1.209   4.919   3.201
  263   2HG   PRO  38           HG1      PRO  38   0.285   5.276   4.076
  264   1HD   PRO  38           HD2      PRO  38  -0.528   6.286   1.515
  265   2HD   PRO  38           HD1      PRO  38   0.991   6.603   2.375
  266    H    HIS  39           HN       HIS  39   2.029   2.351  -0.566
  267    HA   HIS  39           HA       HIS  39  -0.034   0.434  -1.026
  268   1HB   HIS  39           HB2      HIS  39  -1.150   1.432  -2.971
  269   2HB   HIS  39           HB1      HIS  39  -1.371   2.460  -1.555
  270    HD1  HIS  39           HD1      HIS  39  -0.815   4.866  -1.925
  271    HD2  HIS  39           HD2      HIS  39   1.244   2.390  -4.560
  272    HE1  HIS  39           HE1      HIS  39   0.487   6.391  -3.474
  273    H    ARG  40           HN       ARG  40   2.513   2.474  -2.340
  274    HA   ARG  40           HA       ARG  40   3.414   0.150  -3.998
  275   1HB   ARG  40           HB2      ARG  40   2.665   1.834  -5.546
  276   2HB   ARG  40           HB1      ARG  40   3.477   3.111  -4.641
  277   1HG   ARG  40           HG2      ARG  40   5.521   2.618  -5.534
  278   2HG   ARG  40           HG1      ARG  40   5.203   0.884  -5.561
  279   1HD   ARG  40           HD2      ARG  40   5.343   2.112  -7.838
  280   2HD   ARG  40           HD1      ARG  40   3.992   1.008  -7.579
  281    HE   ARG  40           HE       ARG  40   3.035   3.485  -6.732
  282   1HH1  ARG  40          HH11      ARG  40   5.196   3.619  -9.193
  283   2HH1  ARG  40          HH12      ARG  40   4.078   4.074 -10.435
  284   1HH2  ARG  40          HH21      ARG  40   1.268   3.458  -8.501
  285   2HH2  ARG  40          HH22      ARG  40   1.855   3.982 -10.045
  286    H    CYS  41           HN       CYS  41   5.756  -0.086  -4.086
  287    HA   CYS  41           HA       CYS  41   7.275   1.690  -2.266
  288   1HB   CYS  41           HB2      CYS  41   7.699  -1.266  -1.993
  289   2HB   CYS  41           HB1      CYS  41   7.989   0.017  -0.818
  290    H    GLN  42           HN       GLN  42   9.705   0.793  -2.308
  291    HA   GLN  42           HA       GLN  42  10.394  -0.167  -5.035
  292   1HB   GLN  42           HB2      GLN  42  12.126   1.632  -5.211
  293   2HB   GLN  42           HB1      GLN  42  10.481   2.270  -5.208
  294   1HG   GLN  42           HG2      GLN  42  10.671   3.134  -3.060
  295   2HG   GLN  42           HG1      GLN  42  11.916   1.975  -2.593
  296   1HE2  GLN  42          HE22      GLN  42  13.385   5.426  -3.312
  297   2HE2  GLN  42          HE21      GLN  42  12.037   4.960  -2.391
  298    H    MET  43           HN       MET  43  10.472  -1.387  -2.384
  299    HA   MET  43           HA       MET  43  11.976  -2.389  -0.858
  300   1HB   MET  43           HB2      MET  43  13.932  -3.473  -2.258
  301   2HB   MET  43           HB1      MET  43  12.275  -4.034  -2.475
  302   1HG   MET  43           HG2      MET  43  12.025  -2.473  -4.397
  303   2HG   MET  43           HG1      MET  43  13.713  -2.001  -4.204
  304   1HE   MET  43           HE2      MET  43  15.404  -2.761  -4.909
  305   2HE   MET  43           HE1      MET  43  15.837  -4.414  -4.480
  306   3HE   MET  43           HE3      MET  43  15.617  -3.965  -6.177
  307    H    PHE  44           HN       PHE  44  12.522  -0.141  -0.035
  308    HA   PHE  44           HA       PHE  44  14.098   1.523   0.522
  309   1HB   PHE  44           HB2      PHE  44  15.242  -1.115   0.831
  310   2HB   PHE  44           HB1      PHE  44  16.499   0.044   0.402
  311    HD1  PHE  44           HD1      PHE  44  16.196   2.427   1.652
  312    HD2  PHE  44           HD2      PHE  44  14.774  -1.361   3.095
  313    HE1  PHE  44           HE1      PHE  44  16.165   3.319   3.967
  314    HE2  PHE  44           HE2      PHE  44  14.742  -0.468   5.409
  315    HZ   PHE  44           HZ       PHE  44  15.439   1.872   5.845
   
  No H/Q in entry =         315
  Start of MODEL    7
    1   1H    GLU   1           HT1      GLU   1  -7.855 -11.029 -14.179
    2   2H    GLU   1           HT3      GLU   1  -7.147 -12.038 -15.345
    3   3H    GLU   1           HT2      GLU   1  -8.813 -12.145 -15.029
    4    HA   GLU   1           HA       GLU   1  -8.545 -13.466 -13.267
    5   1HB   GLU   1           HB2      GLU   1  -5.913 -13.590 -14.728
    6   2HB   GLU   1           HB1      GLU   1  -6.188 -14.585 -13.298
    7   1HG   GLU   1           HG2      GLU   1  -8.093 -15.657 -14.315
    8   2HG   GLU   1           HG1      GLU   1  -8.065 -14.533 -15.674
    9    HA   PRO   2           HA       PRO   2  -7.175 -10.962  -9.934
   10   1HB   PRO   2           HB2      PRO   2  -6.950 -13.224  -8.176
   11   2HB   PRO   2           HB1      PRO   2  -8.227 -12.001  -8.216
   12   1HG   PRO   2           HG2      PRO   2  -8.390 -14.746  -9.073
   13   2HG   PRO   2           HG1      PRO   2  -9.665 -13.522  -9.105
   14   1HD   PRO   2           HD2      PRO   2  -8.216 -14.611 -11.338
   15   2HD   PRO   2           HD1      PRO   2  -9.484 -13.370 -11.363
   16    H    VAL   3           HN       VAL   3  -5.054 -10.350 -10.202
   17    HA   VAL   3           HA       VAL   3  -2.959 -12.466  -9.928
   18    HB   VAL   3           HB       VAL   3  -2.879  -9.799 -11.366
   19   1HG1  VAL   3          HG13      VAL   3  -0.744 -11.810 -10.672
   20   2HG1  VAL   3          HG12      VAL   3  -0.598 -10.808 -12.116
   21   3HG1  VAL   3          HG11      VAL   3  -0.696 -10.053 -10.526
   22   1HG2  VAL   3          HG21      VAL   3  -3.129 -12.673 -12.189
   23   2HG2  VAL   3          HG23      VAL   3  -3.943 -11.250 -12.842
   24   3HG2  VAL   3          HG22      VAL   3  -2.254 -11.563 -13.245
   25    H    ASP   4           HN       ASP   4  -4.460 -10.444  -8.002
   26    HA   ASP   4           HA       ASP   4  -1.987  -9.801  -6.480
   27   1HB   ASP   4           HB2      ASP   4  -3.463  -7.857  -7.853
   28   2HB   ASP   4           HB1      ASP   4  -3.999  -7.722  -6.176
   29    HA   PRO   5           HA       PRO   5  -4.228 -11.986  -3.398
   30   1HB   PRO   5           HB2      PRO   5  -3.039 -10.381  -1.332
   31   2HB   PRO   5           HB1      PRO   5  -2.648 -12.048  -1.776
   32   1HG   PRO   5           HG2      PRO   5  -1.070  -9.690  -2.244
   33   2HG   PRO   5           HG1      PRO   5  -0.692 -11.358  -2.695
   34   1HD   PRO   5           HD2      PRO   5  -1.484  -9.196  -4.425
   35   2HD   PRO   5           HD1      PRO   5  -1.095 -10.868  -4.874
   36    H    CYS   6           HN       CYS   6  -3.926  -8.481  -3.604
   37    HA   CYS   6           HA       CYS   6  -6.711  -8.265  -2.552
   38   1HB   CYS   6           HB2      CYS   6  -4.510  -7.333  -1.187
   39   2HB   CYS   6           HB1      CYS   6  -4.990  -5.910  -2.115
   40    H    PHE   7           HN       PHE   7  -6.678  -8.513  -5.117
   41    HA   PHE   7           HA       PHE   7  -5.897  -6.685  -6.982
   42   1HB   PHE   7           HB2      PHE   7  -7.554  -8.626  -7.271
   43   2HB   PHE   7           HB1      PHE   7  -8.813  -7.471  -6.817
   44    HD1  PHE   7           HD2      PHE   7  -9.023  -5.310  -8.158
   45    HD2  PHE   7           HD1      PHE   7  -6.667  -8.655  -9.466
   46    HE1  PHE   7           HE2      PHE   7  -9.047  -4.422 -10.472
   47    HE2  PHE   7           HE1      PHE   7  -6.690  -7.767 -11.780
   48    HZ   PHE   7           HZ       PHE   7  -7.880  -5.650 -12.284
   49    H    ARG   8           HN       ARG   8  -8.838  -6.197  -4.983
   50    HA   ARG   8           HA       ARG   8  -9.398  -3.564  -5.839
   51   1HB   ARG   8           HB2      ARG   8 -10.251  -3.339  -3.352
   52   2HB   ARG   8           HB1      ARG   8 -11.060  -4.454  -4.453
   53   1HG   ARG   8           HG2      ARG   8  -8.746  -5.643  -3.093
   54   2HG   ARG   8           HG1      ARG   8 -10.020  -5.132  -1.985
   55   1HD   ARG   8           HD2      ARG   8 -10.490  -6.848  -4.442
   56   2HD   ARG   8           HD1      ARG   8 -10.312  -7.484  -2.808
   57    HE   ARG   8           HE       ARG   8 -12.754  -6.717  -3.745
   58   1HH1  ARG   8          HH21      ARG   8 -12.921  -4.043  -3.171
   59   2HH1  ARG   8          HH22      ARG   8 -13.142  -3.899  -1.459
   60   1HH2  ARG   8          HH11      ARG   8 -12.028  -7.112  -0.779
   61   2HH2  ARG   8          HH12      ARG   8 -12.635  -5.637  -0.103
   62    H    ALA   9           HN       ALA   9  -7.713  -2.129  -6.006
   63    HA   ALA   9           HA       ALA   9  -6.214  -0.503  -5.162
   64   1HB   ALA   9           HB2      ALA   9  -7.593  -0.870  -2.965
   65   2HB   ALA   9           HB1      ALA   9  -6.221  -1.864  -2.475
   66   3HB   ALA   9           HB3      ALA   9  -5.984  -0.157  -2.852
   67    H    ASN  10           HN       ASN  10  -4.759  -1.656  -6.587
   68    HA   ASN  10           HA       ASN  10  -3.290  -3.914  -6.323
   69   1HB   ASN  10           HB2      ASN  10  -2.513  -1.172  -7.236
   70   2HB   ASN  10           HB1      ASN  10  -1.261  -2.408  -7.117
   71   1HD2  ASN  10          HD22      ASN  10  -3.288  -2.446 -10.436
   72   2HD2  ASN  10          HD21      ASN  10  -2.833  -1.101  -9.507
   73    H    CYS  11           HN       CYS  11  -2.959  -4.556  -4.171
   74    HA   CYS  11           HA       CYS  11  -1.240  -2.848  -2.461
   75   1HB   CYS  11           HB2      CYS  11  -3.311  -4.030  -1.576
   76   2HB   CYS  11           HB1      CYS  11  -2.442  -5.548  -1.797
   77    H    GLU  12           HN       GLU  12   0.811  -3.621  -1.669
   78    HA   GLU  12           HA       GLU  12   1.946  -5.832  -3.338
   79   1HB   GLU  12           HB2      GLU  12   2.927  -3.596  -3.776
   80   2HB   GLU  12           HB1      GLU  12   3.399  -3.487  -2.079
   81   1HG   GLU  12           HG2      GLU  12   5.288  -4.607  -2.563
   82   2HG   GLU  12           HG1      GLU  12   4.315  -6.002  -3.031
   83    H    TYR  13           HN       TYR  13   0.602  -5.946  -0.621
   84    HA   TYR  13           HA       TYR  13   2.146  -7.964   0.573
   85   1HB   TYR  13           HB2      TYR  13   3.865  -6.275   1.014
   86   2HB   TYR  13           HB1      TYR  13   2.676  -5.237   1.802
   87    HD1  TYR  13           HD1      TYR  13   4.444  -8.498   2.018
   88    HD2  TYR  13           HD2      TYR  13   2.004  -5.624   4.081
   89    HE1  TYR  13           HE1      TYR  13   4.842  -9.689   4.156
   90    HE2  TYR  13           HE2      TYR  13   2.402  -6.817   6.215
   91    HH   TYR  13           HH       TYR  13   4.337  -8.399   7.101
   92    H    GLN  14           HN       GLN  14   1.018  -5.302   2.584
   93    HA   GLN  14           HA       GLN  14  -1.343  -6.989   3.307
   94   1HB   GLN  14           HB2      GLN  14   0.410  -6.443   5.099
   95   2HB   GLN  14           HB1      GLN  14  -0.151  -4.774   4.989
   96   1HG   GLN  14           HG2      GLN  14  -2.153  -5.238   5.997
   97   2HG   GLN  14           HG1      GLN  14  -2.262  -6.843   5.276
   98   1HE2  GLN  14          HE22      GLN  14   0.385  -6.735   8.401
   99   2HE2  GLN  14          HE21      GLN  14   0.549  -5.638   7.117
  100    H    CYS  15           HN       CYS  15  -3.078  -6.226   2.218
  101    HA   CYS  15           HA       CYS  15  -3.267  -3.354   1.590
  102   1HB   CYS  15           HB2      CYS  15  -5.083  -3.956   0.159
  103   2HB   CYS  15           HB1      CYS  15  -3.873  -5.222  -0.032
  104    H    GLN  16           HN       GLN  16  -4.439  -1.945   2.785
  105    HA   GLN  16           HA       GLN  16  -6.325  -3.083   4.812
  106   1HB   GLN  16           HB2      GLN  16  -4.129  -1.667   5.421
  107   2HB   GLN  16           HB1      GLN  16  -5.230  -0.322   5.118
  108   1HG   GLN  16           HG2      GLN  16  -6.514  -0.784   6.953
  109   2HG   GLN  16           HG1      GLN  16  -6.317  -2.529   6.776
  110   1HE2  GLN  16          HE22      GLN  16  -4.229  -0.888   9.637
  111   2HE2  GLN  16          HE21      GLN  16  -5.760  -0.416   9.075
  112    HA   PRO  17           HA       PRO  17  -8.378  -0.579   1.329
  113   1HB   PRO  17           HB2      PRO  17 -10.660  -2.254   1.801
  114   2HB   PRO  17           HB1      PRO  17  -9.656  -2.170   0.347
  115   1HG   PRO  17           HG2      PRO  17  -9.736  -4.267   2.336
  116   2HG   PRO  17           HG1      PRO  17  -8.787  -4.209   0.843
  117   1HD   PRO  17           HD2      PRO  17  -7.818  -3.936   3.521
  118   2HD   PRO  17           HD1      PRO  17  -6.898  -3.777   2.015
  119    H    LEU  18           HN       LEU  18 -10.306   0.733   1.673
  120    HA   LEU  18           HA       LEU  18 -11.690   2.102   2.968
  121   1HB   LEU  18           HB2      LEU  18 -11.612  -0.294   4.812
  122   2HB   LEU  18           HB1      LEU  18 -12.724   1.066   4.960
  123    HG   LEU  18           HG       LEU  18 -13.088   0.390   2.341
  124   1HD1  LEU  18          HD12      LEU  18 -11.694  -1.799   3.486
  125   2HD1  LEU  18          HD11      LEU  18 -13.369  -2.314   3.290
  126   3HD1  LEU  18          HD13      LEU  18 -12.460  -1.725   1.899
  127   1HD2  LEU  18          HD23      LEU  18 -14.472  -0.576   4.852
  128   2HD2  LEU  18          HD22      LEU  18 -14.940   0.760   3.800
  129   3HD2  LEU  18          HD21      LEU  18 -15.113  -0.905   3.242
  130    H    ASN  19           HN       ASN  19  -9.619   3.320   3.200
  131    HA   ASN  19           HA       ASN  19  -8.504   3.209   5.957
  132   1HB   ASN  19           HB2      ASN  19  -6.718   3.140   4.422
  133   2HB   ASN  19           HB1      ASN  19  -7.489   4.295   3.334
  134   1HD2  ASN  19          HD22      ASN  19  -6.189   7.136   4.995
  135   2HD2  ASN  19          HD21      ASN  19  -7.229   6.560   3.783
  136    H    GLN  20           HN       GLN  20 -11.005   4.614   4.569
  137    HA   GLN  20           HA       GLN  20 -11.681   6.507   6.410
  138   1HB   GLN  20           HB2      GLN  20  -9.429   7.479   4.783
  139   2HB   GLN  20           HB1      GLN  20 -10.804   8.585   4.813
  140   1HG   GLN  20           HG2      GLN  20 -10.589   7.750   7.458
  141   2HG   GLN  20           HG1      GLN  20  -8.910   7.923   6.942
  142   1HE2  GLN  20          HE22      GLN  20  -9.565  11.330   7.927
  143   2HE2  GLN  20          HE21      GLN  20  -9.001   9.845   8.527
  144    H    THR  21           HN       THR  21 -11.223   7.766   3.166
  145    HA   THR  21           HA       THR  21 -14.121   7.244   2.626
  146    HB   THR  21           HB       THR  21 -13.560   9.307   0.972
  147    HG1  THR  21           HG1      THR  21 -11.388   9.272   2.001
  148   1HG2  THR  21          HG21      THR  21 -14.915   8.912   3.440
  149   2HG2  THR  21          HG23      THR  21 -14.065  10.453   3.550
  150   3HG2  THR  21          HG22      THR  21 -15.205  10.166   2.235
  151    H    SER  22           HN       SER  22 -11.605   5.677   1.999
  152    HA   SER  22           HA       SER  22 -12.304   4.960  -0.722
  153   1HB   SER  22           HB2      SER  22 -10.707   7.118  -0.698
  154   2HB   SER  22           HB1      SER  22  -9.469   5.872  -0.529
  155    HG   SER  22           HG       SER  22 -10.894   6.591  -2.699
  156    H    TYR  23           HN       TYR  23  -9.389   4.056  -1.066
  157    HA   TYR  23           HA       TYR  23  -9.258   2.031   1.080
  158   1HB   TYR  23           HB2      TYR  23  -8.624   0.356  -0.767
  159   2HB   TYR  23           HB1      TYR  23 -10.332   0.790  -0.657
  160    HD1  TYR  23           HD1      TYR  23  -7.156   1.625  -2.437
  161    HD2  TYR  23           HD2      TYR  23 -11.448   1.798  -2.478
  162    HE1  TYR  23           HE1      TYR  23  -7.101   2.451  -4.775
  163    HE2  TYR  23           HE2      TYR  23 -11.394   2.623  -4.816
  164    HH   TYR  23           HH       TYR  23  -9.963   3.636  -6.373
  165    H    LEU  24           HN       LEU  24  -7.189   1.281   1.467
  166    HA   LEU  24           HA       LEU  24  -4.962   2.526  -0.047
  167   1HB   LEU  24           HB2      LEU  24  -5.832   3.990   1.895
  168   2HB   LEU  24           HB1      LEU  24  -5.114   2.778   2.952
  169    HG   LEU  24           HG       LEU  24  -3.629   4.775   2.398
  170   1HD1  LEU  24          HD11      LEU  24  -3.039   2.029   2.645
  171   2HD1  LEU  24          HD13      LEU  24  -2.008   2.631   1.349
  172   3HD1  LEU  24          HD12      LEU  24  -1.949   3.384   2.940
  173   1HD2  LEU  24          HD22      LEU  24  -4.455   4.381  -0.157
  174   2HD2  LEU  24          HD21      LEU  24  -2.946   5.197   0.256
  175   3HD2  LEU  24          HD23      LEU  24  -2.934   3.488  -0.184
  176    H    CYS  25           HN       CYS  25  -2.953   1.457   0.244
  177    HA   CYS  25           HA       CYS  25  -3.012  -1.030   1.901
  178   1HB   CYS  25           HB2      CYS  25  -3.225  -1.977  -0.225
  179   2HB   CYS  25           HB1      CYS  25  -2.325  -0.679  -1.006
  180    H    VAL  26           HN       VAL  26  -0.914  -1.635   2.739
  181    HA   VAL  26           HA       VAL  26   0.992   0.660   2.789
  182    HB   VAL  26           HB       VAL  26   1.412  -1.591   4.669
  183   1HG1  VAL  26          HG12      VAL  26   1.351   1.430   4.775
  184   2HG1  VAL  26          HG11      VAL  26   1.524   0.449   6.230
  185   3HG1  VAL  26          HG13      VAL  26   2.742   0.364   4.958
  186   1HG2  VAL  26          HG23      VAL  26  -1.095   0.104   4.684
  187   2HG2  VAL  26          HG22      VAL  26  -0.966  -1.649   4.830
  188   3HG2  VAL  26          HG21      VAL  26  -0.448  -0.613   6.160
  189    H    CYS  27           HN       CYS  27   3.152  -1.045   3.818
  190    HA   CYS  27           HA       CYS  27   3.887  -2.385   1.251
  191   1HB   CYS  27           HB2      CYS  27   5.713  -1.249   3.391
  192   2HB   CYS  27           HB1      CYS  27   6.210  -1.909   1.833
  193    H    ALA  28           HN       ALA  28   6.291  -3.444   2.877
  194    HA   ALA  28           HA       ALA  28   4.804  -5.718   4.115
  195   1HB   ALA  28           HB2      ALA  28   6.292  -6.132   2.061
  196   2HB   ALA  28           HB1      ALA  28   7.659  -5.789   3.122
  197   3HB   ALA  28           HB3      ALA  28   6.593  -7.152   3.468
  198    H    GLU  29           HN       GLU  29   7.623  -6.514   5.117
  199    HA   GLU  29           HA       GLU  29   7.359  -5.473   7.760
  200   1HB   GLU  29           HB2      GLU  29   8.695  -7.547   6.818
  201   2HB   GLU  29           HB1      GLU  29  10.013  -6.380   6.699
  202   1HG   GLU  29           HG2      GLU  29  10.133  -7.464   8.874
  203   2HG   GLU  29           HG1      GLU  29   9.637  -5.789   9.103
  204    H    GLY  30           HN       GLY  30   8.665  -4.131   4.893
  205   1HA   GLY  30           HA2      GLY  30   9.385  -1.684   6.317
  206   2HA   GLY  30           HA1      GLY  30  10.766  -2.521   5.601
  207    H    PHE  31           HN       PHE  31  11.162  -2.201   3.452
  208    HA   PHE  31           HA       PHE  31  10.911  -1.368   1.282
  209   1HB   PHE  31           HB2      PHE  31   8.065  -2.050   2.016
  210   2HB   PHE  31           HB1      PHE  31   8.473  -1.349   0.449
  211    HD1  PHE  31           HD1      PHE  31   9.470  -4.133   2.748
  212    HD2  PHE  31           HD2      PHE  31   9.164  -2.732  -1.300
  213    HE1  PHE  31           HE1      PHE  31  10.173  -6.363   1.924
  214    HE2  PHE  31           HE2      PHE  31   9.867  -4.960  -2.126
  215    HZ   PHE  31           HZ       PHE  31  10.371  -6.779  -0.515
  216    H    ALA  32           HN       ALA  32  11.043   0.705   0.586
  217    HA   ALA  32           HA       ALA  32  10.122   2.862   2.315
  218   1HB   ALA  32           HB3      ALA  32  11.724   2.635  -0.193
  219   2HB   ALA  32           HB2      ALA  32  10.947   4.184   0.136
  220   3HB   ALA  32           HB1      ALA  32  12.088   3.506   1.298
  221    HA   PRO  33           HA       PRO  33   6.210   2.944   0.249
  222   1HB   PRO  33           HB2      PRO  33   5.455   5.281   1.756
  223   2HB   PRO  33           HB1      PRO  33   4.880   3.619   1.953
  224   1HG   PRO  33           HG2      PRO  33   6.650   5.070   3.686
  225   2HG   PRO  33           HG1      PRO  33   6.112   3.393   3.849
  226   1HD   PRO  33           HD2      PRO  33   8.723   4.349   3.080
  227   2HD   PRO  33           HD1      PRO  33   8.186   2.669   3.273
  228    H    ILE  34           HN       ILE  34   6.048   3.827  -1.736
  229    HA   ILE  34           HA       ILE  34   7.567   5.784  -2.915
  230    HB   ILE  34           HB       ILE  34   4.585   5.463  -3.378
  231   1HG1  ILE  34          HG12      ILE  34   6.967   3.950  -4.498
  232   2HG1  ILE  34          HG11      ILE  34   5.693   3.288  -3.474
  233   1HG2  ILE  34          HG23      ILE  34   5.651   7.433  -4.460
  234   2HG2  ILE  34          HG22      ILE  34   6.822   6.357  -5.221
  235   3HG2  ILE  34          HG21      ILE  34   5.113   6.237  -5.639
  236   1HD1  ILE  34          HD12      ILE  34   4.794   4.653  -5.954
  237   2HD1  ILE  34          HD11      ILE  34   5.639   3.121  -6.173
  238   3HD1  ILE  34          HD13      ILE  34   4.178   3.189  -5.187
  239    HA   PRO  35           HA       PRO  35   6.270   9.510  -1.045
  240   1HB   PRO  35           HB2      PRO  35   7.127  11.170  -3.239
  241   2HB   PRO  35           HB1      PRO  35   7.975  10.838  -1.723
  242   1HG   PRO  35           HG2      PRO  35   8.624   9.851  -4.343
  243   2HG   PRO  35           HG1      PRO  35   9.445   9.493  -2.817
  244   1HD   PRO  35           HD2      PRO  35   7.755   7.746  -4.366
  245   2HD   PRO  35           HD1      PRO  35   8.588   7.390  -2.840
  246    H    HIS  36           HN       HIS  36   4.312   8.176  -2.970
  247    HA   HIS  36           HA       HIS  36   2.413  10.360  -3.046
  248   1HB   HIS  36           HB2      HIS  36   2.139   9.942  -5.666
  249   2HB   HIS  36           HB1      HIS  36   3.241  11.170  -5.040
  250    HD1  HIS  36           HD1      HIS  36   3.158   8.177  -7.118
  251    HD2  HIS  36           HD2      HIS  36   6.030  10.135  -4.817
  252    HE1  HIS  36           HE1      HIS  36   5.409   7.312  -7.895
  253    H    GLU  37           HN       GLU  37   3.288   7.086  -4.057
  254    HA   GLU  37           HA       GLU  37   0.386   6.375  -3.937
  255   1HB   GLU  37           HB2      GLU  37   2.707   5.130  -5.424
  256   2HB   GLU  37           HB1      GLU  37   1.169   4.294  -5.205
  257   1HG   GLU  37           HG2      GLU  37   0.636   6.972  -6.083
  258   2HG   GLU  37           HG1      GLU  37   1.825   6.249  -7.167
  259    HA   PRO  38           HA       PRO  38   1.978   4.100  -0.457
  260   1HB   PRO  38           HB2      PRO  38  -0.517   4.407   0.930
  261   2HB   PRO  38           HB1      PRO  38   1.013   5.234   1.254
  262   1HG   PRO  38           HG2      PRO  38  -1.377   6.341   0.084
  263   2HG   PRO  38           HG1      PRO  38   0.150   7.166   0.425
  264   1HD   PRO  38           HD2      PRO  38  -0.902   6.393  -2.141
  265   2HD   PRO  38           HD1      PRO  38   0.632   7.216  -1.794
  266    H    HIS  39           HN       HIS  39   1.745   2.210  -1.958
  267    HA   HIS  39           HA       HIS  39   0.113   0.150  -0.910
  268   1HB   HIS  39           HB2      HIS  39  -1.595  -0.097  -2.653
  269   2HB   HIS  39           HB1      HIS  39  -1.751   1.483  -1.885
  270    HD1  HIS  39           HD1      HIS  39  -2.934   1.528  -4.559
  271    HD2  HIS  39           HD2      HIS  39   1.178   2.005  -4.074
  272    HE1  HIS  39           HE1      HIS  39  -2.093   2.672  -6.657
  273    H    ARG  40           HN       ARG  40   2.787   0.683  -2.038
  274    HA   ARG  40           HA       ARG  40   3.057  -1.762  -3.582
  275   1HB   ARG  40           HB2      ARG  40   2.330   0.290  -5.156
  276   2HB   ARG  40           HB1      ARG  40   4.067   0.597  -5.098
  277   1HG   ARG  40           HG2      ARG  40   4.374  -1.881  -5.671
  278   2HG   ARG  40           HG1      ARG  40   2.653  -1.895  -6.060
  279   1HD   ARG  40           HD2      ARG  40   4.834  -0.255  -7.365
  280   2HD   ARG  40           HD1      ARG  40   3.778  -1.451  -8.120
  281    HE   ARG  40           HE       ARG  40   2.027   0.462  -7.142
  282   1HH1  ARG  40          HH11      ARG  40   4.217  -0.034  -9.685
  283   2HH1  ARG  40          HH12      ARG  40   3.994   1.529 -10.395
  284   1HH2  ARG  40          HH21      ARG  40   1.983   2.701  -7.823
  285   2HH2  ARG  40          HH22      ARG  40   2.727   3.079  -9.341
  286    H    CYS  41           HN       CYS  41   4.521   1.310  -2.592
  287    HA   CYS  41           HA       CYS  41   6.623   1.745  -1.646
  288   1HB   CYS  41           HB2      CYS  41   5.947  -0.962  -0.873
  289   2HB   CYS  41           HB1      CYS  41   7.687  -0.808  -1.130
  290    H    GLN  42           HN       GLN  42   9.039   1.077  -1.977
  291    HA   GLN  42           HA       GLN  42   9.427   0.006  -4.734
  292   1HB   GLN  42           HB2      GLN  42   9.880   2.719  -3.819
  293   2HB   GLN  42           HB1      GLN  42  11.390   1.988  -4.367
  294   1HG   GLN  42           HG2      GLN  42  10.130   1.230  -6.445
  295   2HG   GLN  42           HG1      GLN  42   8.806   2.270  -5.918
  296   1HE2  GLN  42          HE22      GLN  42  11.078   5.228  -6.187
  297   2HE2  GLN  42          HE21      GLN  42  10.205   4.500  -4.925
  298    H    MET  43           HN       MET  43   9.885  -0.910  -1.854
  299    HA   MET  43           HA       MET  43  11.558  -2.022  -0.632
  300   1HB   MET  43           HB2      MET  43  11.358  -3.235  -2.963
  301   2HB   MET  43           HB1      MET  43  12.960  -2.546  -3.234
  302   1HG   MET  43           HG2      MET  43  13.282  -3.531  -0.724
  303   2HG   MET  43           HG1      MET  43  12.115  -4.688  -1.366
  304   1HE   MET  43           HE2      MET  43  12.286  -4.896  -4.003
  305   2HE   MET  43           HE1      MET  43  13.570  -3.915  -4.704
  306   3HE   MET  43           HE3      MET  43  13.691  -5.679  -4.720
  307    H    PHE  44           HN       PHE  44  12.691  -0.442   0.495
  308    HA   PHE  44           HA       PHE  44  14.382   1.543  -0.552
  309   1HB   PHE  44           HB2      PHE  44  13.643   1.258   1.868
  310   2HB   PHE  44           HB1      PHE  44  14.923   0.053   2.029
  311    HD1  PHE  44           HD2      PHE  44  14.387   3.557   0.798
  312    HD2  PHE  44           HD1      PHE  44  17.062   0.754   2.652
  313    HE1  PHE  44           HE2      PHE  44  16.050   5.366   1.135
  314    HE2  PHE  44           HE1      PHE  44  18.725   2.563   2.989
  315    HZ   PHE  44           HZ       PHE  44  18.219   4.869   2.230
   
  No H/Q in entry =         315
  Start of MODEL    8
    1   1H    GLU   1           HT1      GLU   1  -1.798 -10.350 -15.346
    2   2H    GLU   1           HT3      GLU   1  -0.965 -11.356 -14.264
    3   3H    GLU   1           HT2      GLU   1  -1.102 -11.798 -15.899
    4    HA   GLU   1           HA       GLU   1  -3.108 -12.694 -15.637
    5   1HB   GLU   1           HB2      GLU   1  -1.796 -13.562 -13.682
    6   2HB   GLU   1           HB1      GLU   1  -2.508 -12.286 -12.692
    7   1HG   GLU   1           HG2      GLU   1  -3.864 -14.228 -12.345
    8   2HG   GLU   1           HG1      GLU   1  -4.787 -13.172 -13.414
    9    HA   PRO   2           HA       PRO   2  -5.981  -9.487 -14.800
   10   1HB   PRO   2           HB2      PRO   2  -8.253 -11.149 -15.375
   11   2HB   PRO   2           HB1      PRO   2  -7.471  -9.972 -16.438
   12   1HG   PRO   2           HG2      PRO   2  -7.382 -12.842 -16.626
   13   2HG   PRO   2           HG1      PRO   2  -6.598 -11.659 -17.682
   14   1HD   PRO   2           HD2      PRO   2  -5.358 -13.375 -15.729
   15   2HD   PRO   2           HD1      PRO   2  -4.576 -12.188 -16.792
   16    H    VAL   3           HN       VAL   3  -5.167 -10.658 -12.425
   17    HA   VAL   3           HA       VAL   3  -7.648 -10.524 -10.854
   18    HB   VAL   3           HB       VAL   3  -5.936 -13.014 -10.974
   19   1HG1  VAL   3          HG11      VAL   3  -7.992 -12.191  -8.900
   20   2HG1  VAL   3          HG13      VAL   3  -7.301 -13.807  -9.042
   21   3HG1  VAL   3          HG12      VAL   3  -6.269 -12.441  -8.621
   22   1HG2  VAL   3          HG23      VAL   3  -8.757 -12.260 -11.630
   23   2HG2  VAL   3          HG22      VAL   3  -7.657 -13.332 -12.495
   24   3HG2  VAL   3          HG21      VAL   3  -8.454 -13.887 -11.023
   25    H    ASP   4           HN       ASP   4  -6.613  -8.637  -9.987
   26    HA   ASP   4           HA       ASP   4  -4.000  -8.468  -8.948
   27   1HB   ASP   4           HB2      ASP   4  -4.908  -6.697  -7.439
   28   2HB   ASP   4           HB1      ASP   4  -5.425  -6.496  -9.114
   29    HA   PRO   5           HA       PRO   5  -3.938 -10.970  -5.447
   30   1HB   PRO   5           HB2      PRO   5  -2.444  -9.192  -3.777
   31   2HB   PRO   5           HB1      PRO   5  -1.834 -10.539  -4.748
   32   1HG   PRO   5           HG2      PRO   5  -1.521  -7.709  -5.237
   33   2HG   PRO   5           HG1      PRO   5  -0.861  -9.060  -6.168
   34   1HD   PRO   5           HD2      PRO   5  -3.011  -7.309  -6.907
   35   2HD   PRO   5           HD1      PRO   5  -2.378  -8.697  -7.814
   36    H    CYS   6           HN       CYS   6  -4.367  -7.538  -4.463
   37    HA   CYS   6           HA       CYS   6  -5.853  -8.257  -2.082
   38   1HB   CYS   6           HB2      CYS   6  -4.560  -6.030  -2.756
   39   2HB   CYS   6           HB1      CYS   6  -6.160  -5.560  -3.335
   40    H    PHE   7           HN       PHE   7  -6.691  -7.903  -5.412
   41    HA   PHE   7           HA       PHE   7  -8.766  -7.924  -6.510
   42   1HB   PHE   7           HB2      PHE   7  -8.784 -10.146  -5.350
   43   2HB   PHE   7           HB1      PHE   7  -9.630  -9.388  -4.000
   44    HD1  PHE   7           HD2      PHE   7 -10.498  -7.865  -7.120
   45    HD2  PHE   7           HD1      PHE   7 -11.353 -11.253  -4.617
   46    HE1  PHE   7           HE2      PHE   7 -12.656  -8.186  -8.292
   47    HE2  PHE   7           HE1      PHE   7 -13.514 -11.571  -5.792
   48    HZ   PHE   7           HZ       PHE   7 -14.165 -10.038  -7.629
   49    H    ARG   8           HN       ARG   8  -8.157  -5.746  -4.465
   50    HA   ARG   8           HA       ARG   8 -10.940  -4.709  -4.338
   51   1HB   ARG   8           HB2      ARG   8  -9.136  -5.269  -2.034
   52   2HB   ARG   8           HB1      ARG   8 -10.035  -3.752  -1.988
   53   1HG   ARG   8           HG2      ARG   8 -12.009  -4.806  -1.627
   54   2HG   ARG   8           HG1      ARG   8 -11.667  -6.041  -2.838
   55   1HD   ARG   8           HD2      ARG   8 -10.056  -7.074  -1.166
   56   2HD   ARG   8           HD1      ARG   8 -10.719  -5.967   0.035
   57    HE   ARG   8           HE       ARG   8 -11.909  -8.374  -0.453
   58   1HH1  ARG   8          HH11      ARG   8 -13.601  -7.751  -2.582
   59   2HH1  ARG   8          HH12      ARG   8 -14.941  -6.890  -1.900
   60   1HH2  ARG   8          HH21      ARG   8 -13.288  -6.127   1.051
   61   2HH2  ARG   8          HH22      ARG   8 -14.764  -5.974   0.158
   62    H    ALA   9           HN       ALA   9  -7.469  -4.048  -3.930
   63    HA   ALA   9           HA       ALA   9  -7.836  -1.507  -5.395
   64   1HB   ALA   9           HB1      ALA   9  -7.588  -1.601  -2.551
   65   2HB   ALA   9           HB3      ALA   9  -6.083  -0.949  -3.201
   66   3HB   ALA   9           HB2      ALA   9  -7.620  -0.177  -3.591
   67    H    ASN  10           HN       ASN  10  -5.214  -0.527  -4.862
   68    HA   ASN  10           HA       ASN  10  -3.620  -2.628  -6.256
   69   1HB   ASN  10           HB2      ASN  10  -3.216   0.374  -6.069
   70   2HB   ASN  10           HB1      ASN  10  -2.148  -0.734  -6.931
   71   1HD2  ASN  10          HD22      ASN  10  -4.951   0.724  -9.139
   72   2HD2  ASN  10          HD21      ASN  10  -3.996   1.488  -7.963
   73    H    CYS  11           HN       CYS  11  -3.295  -3.652  -4.079
   74    HA   CYS  11           HA       CYS  11  -1.538  -2.143  -2.239
   75   1HB   CYS  11           HB2      CYS  11  -2.449  -5.015  -1.966
   76   2HB   CYS  11           HB1      CYS  11  -1.888  -3.931  -0.691
   77    H    GLU  12           HN       GLU  12   0.522  -3.169  -1.521
   78    HA   GLU  12           HA       GLU  12   1.758  -4.751  -3.743
   79   1HB   GLU  12           HB2      GLU  12   2.481  -2.218  -2.874
   80   2HB   GLU  12           HB1      GLU  12   3.622  -3.270  -2.036
   81   1HG   GLU  12           HG2      GLU  12   3.273  -4.131  -4.780
   82   2HG   GLU  12           HG1      GLU  12   3.761  -2.437  -4.717
   83    H    TYR  13           HN       TYR  13   0.514  -5.344  -0.890
   84    HA   TYR  13           HA       TYR  13   2.069  -7.654  -0.344
   85   1HB   TYR  13           HB2      TYR  13   3.827  -6.056   0.305
   86   2HB   TYR  13           HB1      TYR  13   2.717  -5.291   1.445
   87    HD1  TYR  13           HD1      TYR  13   4.708  -8.311   0.721
   88    HD2  TYR  13           HD2      TYR  13   2.086  -6.385   3.523
   89    HE1  TYR  13           HE1      TYR  13   5.321  -9.986   2.444
   90    HE2  TYR  13           HE2      TYR  13   2.696  -8.058   5.247
   91    HH   TYR  13           HH       TYR  13   5.182  -9.756   5.361
   92    H    GLN  14           HN       GLN  14   1.019  -5.395   2.188
   93    HA   GLN  14           HA       GLN  14  -0.856  -7.418   3.184
   94   1HB   GLN  14           HB2      GLN  14   0.433  -5.011   4.206
   95   2HB   GLN  14           HB1      GLN  14  -1.284  -5.055   4.612
   96   1HG   GLN  14           HG2      GLN  14   0.692  -7.301   5.115
   97   2HG   GLN  14           HG1      GLN  14   0.076  -6.189   6.340
   98   1HE2  GLN  14          HE22      GLN  14  -3.120  -7.757   6.543
   99   2HE2  GLN  14          HE21      GLN  14  -2.242  -6.350   6.902
  100    H    CYS  15           HN       CYS  15  -2.988  -5.922   4.109
  101    HA   CYS  15           HA       CYS  15  -4.084  -4.269   1.966
  102   1HB   CYS  15           HB2      CYS  15  -4.849  -7.149   2.268
  103   2HB   CYS  15           HB1      CYS  15  -6.103  -5.986   1.840
  104    H    GLN  16           HN       GLN  16  -4.450  -2.785   3.665
  105    HA   GLN  16           HA       GLN  16  -6.475  -3.624   5.695
  106   1HB   GLN  16           HB2      GLN  16  -4.560  -1.268   5.771
  107   2HB   GLN  16           HB1      GLN  16  -5.670  -1.746   7.056
  108   1HG   GLN  16           HG2      GLN  16  -4.164  -4.053   6.347
  109   2HG   GLN  16           HG1      GLN  16  -3.022  -2.723   6.538
  110   1HE2  GLN  16          HE22      GLN  16  -3.429  -2.532  10.044
  111   2HE2  GLN  16          HE21      GLN  16  -2.676  -1.888   8.664
  112    HA   PRO  17           HA       PRO  17  -8.616  -1.158   2.414
  113   1HB   PRO  17           HB2      PRO  17 -11.044  -1.989   3.701
  114   2HB   PRO  17           HB1      PRO  17 -10.428  -2.486   2.119
  115   1HG   PRO  17           HG2      PRO  17 -10.534  -4.045   4.541
  116   2HG   PRO  17           HG1      PRO  17  -9.933  -4.542   2.952
  117   1HD   PRO  17           HD2      PRO  17  -8.395  -3.968   5.315
  118   2HD   PRO  17           HD1      PRO  17  -7.798  -4.452   3.717
  119    H    LEU  18           HN       LEU  18 -10.397   0.500   2.832
  120    HA   LEU  18           HA       LEU  18 -11.481   2.120   4.197
  121   1HB   LEU  18           HB2      LEU  18  -9.560   1.394   6.415
  122   2HB   LEU  18           HB1      LEU  18 -11.036   2.345   6.534
  123    HG   LEU  18           HG       LEU  18 -11.363  -0.372   5.393
  124   1HD1  LEU  18          HD11      LEU  18  -9.701  -0.654   7.289
  125   2HD1  LEU  18          HD13      LEU  18 -10.929   0.002   8.369
  126   3HD1  LEU  18          HD12      LEU  18 -11.225  -1.512   7.513
  127   1HD2  LEU  18          HD21      LEU  18 -12.816   1.500   7.256
  128   2HD2  LEU  18          HD23      LEU  18 -13.361   0.826   5.719
  129   3HD2  LEU  18          HD22      LEU  18 -13.286  -0.198   7.153
  130    H    ASN  19           HN       ASN  19 -10.534   3.529   2.694
  131    HA   ASN  19           HA       ASN  19  -8.255   5.096   3.787
  132   1HB   ASN  19           HB2      ASN  19  -7.256   3.650   2.105
  133   2HB   ASN  19           HB1      ASN  19  -8.526   4.052   0.948
  134   1HD2  ASN  19          HD22      ASN  19  -6.938   6.998  -0.131
  135   2HD2  ASN  19          HD21      ASN  19  -8.212   5.895  -0.340
  136    H    GLN  20           HN       GLN  20  -8.151   7.273   2.522
  137    HA   GLN  20           HA       GLN  20 -10.379   8.807   2.836
  138   1HB   GLN  20           HB2      GLN  20  -8.220   8.950   0.750
  139   2HB   GLN  20           HB1      GLN  20  -9.534  10.128   0.751
  140   1HG   GLN  20           HG2      GLN  20  -8.755   9.997   3.423
  141   2HG   GLN  20           HG1      GLN  20  -7.233   9.925   2.534
  142   1HE2  GLN  20          HE22      GLN  20  -7.535  13.236   1.222
  143   2HE2  GLN  20          HE21      GLN  20  -6.777  11.733   1.004
  144    H    THR  21           HN       THR  21  -9.868   6.522   0.231
  145    HA   THR  21           HA       THR  21 -12.576   6.144  -0.352
  146    HB   THR  21           HB       THR  21 -12.222   7.545  -2.710
  147    HG1  THR  21           HG1      THR  21 -10.769   8.981  -2.275
  148   1HG2  THR  21          HG21      THR  21 -13.775   7.816  -0.218
  149   2HG2  THR  21          HG23      THR  21 -13.634   9.302  -1.156
  150   3HG2  THR  21          HG22      THR  21 -14.320   7.854  -1.895
  151    H    SER  22           HN       SER  22  -9.953   4.787  -0.380
  152    HA   SER  22           HA       SER  22 -10.370   3.267  -2.834
  153   1HB   SER  22           HB2      SER  22  -8.792   5.460  -3.185
  154   2HB   SER  22           HB1      SER  22  -7.585   4.254  -2.738
  155    HG   SER  22           HG       SER  22  -8.223   4.445  -5.049
  156    H    TYR  23           HN       TYR  23 -10.105   2.876   0.148
  157    HA   TYR  23           HA       TYR  23  -9.197   1.252   1.575
  158   1HB   TYR  23           HB2      TYR  23  -8.149  -0.011  -0.977
  159   2HB   TYR  23           HB1      TYR  23  -8.464  -0.815   0.563
  160    HD1  TYR  23           HD1      TYR  23 -11.072   0.867   1.073
  161    HD2  TYR  23           HD2      TYR  23  -9.656  -1.493  -2.223
  162    HE1  TYR  23           HE1      TYR  23 -13.413   0.441   0.373
  163    HE2  TYR  23           HE2      TYR  23 -11.997  -1.919  -2.923
  164    HH   TYR  23           HH       TYR  23 -14.189  -0.986  -2.668
  165    H    LEU  24           HN       LEU  24  -7.346   0.962   2.680
  166    HA   LEU  24           HA       LEU  24  -4.914   2.276   1.539
  167   1HB   LEU  24           HB2      LEU  24  -5.901   3.522   3.381
  168   2HB   LEU  24           HB1      LEU  24  -5.898   2.077   4.393
  169    HG   LEU  24           HG       LEU  24  -3.506   2.021   4.471
  170   1HD1  LEU  24          HD11      LEU  24  -3.706   4.037   2.231
  171   2HD1  LEU  24          HD13      LEU  24  -2.224   3.844   3.168
  172   3HD1  LEU  24          HD12      LEU  24  -2.862   2.488   2.237
  173   1HD2  LEU  24          HD23      LEU  24  -4.632   4.813   4.758
  174   2HD2  LEU  24          HD22      LEU  24  -4.305   3.635   6.030
  175   3HD2  LEU  24          HD21      LEU  24  -2.968   4.429   5.198
  176    H    CYS  25           HN       CYS  25  -3.538   0.644   0.927
  177    HA   CYS  25           HA       CYS  25  -3.371  -1.818   2.562
  178   1HB   CYS  25           HB2      CYS  25  -1.652  -1.284   0.158
  179   2HB   CYS  25           HB1      CYS  25  -2.299  -2.818   0.745
  180    H    VAL  26           HN       VAL  26  -1.322  -2.533   3.447
  181    HA   VAL  26           HA       VAL  26   0.259  -0.354   4.543
  182    HB   VAL  26           HB       VAL  26   1.056  -3.263   4.624
  183   1HG1  VAL  26          HG12      VAL  26   2.280  -1.109   5.653
  184   2HG1  VAL  26          HG11      VAL  26   1.122  -1.396   6.951
  185   3HG1  VAL  26          HG13      VAL  26   2.264  -2.659   6.493
  186   1HG2  VAL  26          HG21      VAL  26  -1.126  -1.870   6.204
  187   2HG2  VAL  26          HG23      VAL  26  -1.313  -3.272   5.152
  188   3HG2  VAL  26          HG22      VAL  26  -0.420  -3.419   6.664
  189    H    CYS  27           HN       CYS  27   2.729  -2.334   4.128
  190    HA   CYS  27           HA       CYS  27   3.315  -1.493   1.333
  191   1HB   CYS  27           HB2      CYS  27   4.471  -0.360   3.678
  192   2HB   CYS  27           HB1      CYS  27   5.716  -1.334   2.896
  193    H    ALA  28           HN       ALA  28   5.139  -3.104   3.957
  194    HA   ALA  28           HA       ALA  28   4.924  -5.745   2.946
  195   1HB   ALA  28           HB1      ALA  28   6.234  -4.414   1.079
  196   2HB   ALA  28           HB3      ALA  28   7.594  -4.617   2.184
  197   3HB   ALA  28           HB2      ALA  28   6.759  -6.032   1.543
  198    H    GLU  29           HN       GLU  29   7.994  -6.030   3.414
  199    HA   GLU  29           HA       GLU  29   7.883  -5.594   6.364
  200   1HB   GLU  29           HB2      GLU  29   8.895  -7.749   6.732
  201   2HB   GLU  29           HB1      GLU  29   7.488  -7.986   5.696
  202   1HG   GLU  29           HG2      GLU  29   8.791  -8.362   3.787
  203   2HG   GLU  29           HG1      GLU  29  10.199  -7.543   4.465
  204    H    GLY  30           HN       GLY  30   9.210  -4.014   4.174
  205   1HA   GLY  30           HA2      GLY  30  11.479  -3.104   5.348
  206   2HA   GLY  30           HA1      GLY  30  12.071  -4.583   4.592
  207    H    PHE  31           HN       PHE  31   9.984  -1.815   3.605
  208    HA   PHE  31           HA       PHE  31  11.741  -1.530   1.215
  209   1HB   PHE  31           HB2      PHE  31   8.705  -1.499   1.199
  210   2HB   PHE  31           HB1      PHE  31   9.731  -1.113  -0.183
  211    HD1  PHE  31           HD1      PHE  31  11.914  -3.169   0.373
  212    HD2  PHE  31           HD2      PHE  31   7.631  -3.449   0.318
  213    HE1  PHE  31           HE1      PHE  31  12.082  -5.575  -0.191
  214    HE2  PHE  31           HE2      PHE  31   7.796  -5.856  -0.247
  215    HZ   PHE  31           HZ       PHE  31  10.021  -6.923  -0.502
  216    H    ALA  32           HN       ALA  32   9.757   0.588   0.305
  217    HA   ALA  32           HA       ALA  32  10.003   2.622   2.422
  218   1HB   ALA  32           HB2      ALA  32  11.622   2.567  -0.089
  219   2HB   ALA  32           HB1      ALA  32  10.997   4.126   0.444
  220   3HB   ALA  32           HB3      ALA  32  12.048   3.188   1.504
  221    HA   PRO  33           HA       PRO  33   5.965   2.641   0.263
  222   1HB   PRO  33           HB2      PRO  33   5.250   4.745   2.090
  223   2HB   PRO  33           HB1      PRO  33   4.641   3.085   2.049
  224   1HG   PRO  33           HG2      PRO  33   6.440   4.245   3.970
  225   2HG   PRO  33           HG1      PRO  33   5.840   2.582   3.913
  226   1HD   PRO  33           HD2      PRO  33   8.491   3.526   3.295
  227   2HD   PRO  33           HD1      PRO  33   7.885   1.859   3.243
  228    H    ILE  34           HN       ILE  34   6.048   3.790  -1.619
  229    HA   ILE  34           HA       ILE  34   7.630   5.970  -2.262
  230    HB   ILE  34           HB       ILE  34   5.823   6.566  -3.946
  231   1HG1  ILE  34          HG12      ILE  34   4.431   4.123  -2.828
  232   2HG1  ILE  34          HG11      ILE  34   3.984   5.760  -2.346
  233   1HG2  ILE  34          HG22      ILE  34   7.429   4.206  -3.684
  234   2HG2  ILE  34          HG21      ILE  34   5.908   3.761  -4.459
  235   3HG2  ILE  34          HG23      ILE  34   6.920   5.022  -5.162
  236   1HD1  ILE  34          HD13      ILE  34   4.207   5.161  -5.268
  237   2HD1  ILE  34          HD12      ILE  34   2.791   4.568  -4.401
  238   3HD1  ILE  34          HD11      ILE  34   3.145   6.295  -4.434
  239    HA   PRO  35           HA       PRO  35   5.790   9.354  -0.216
  240   1HB   PRO  35           HB2      PRO  35   6.334  11.315  -2.248
  241   2HB   PRO  35           HB1      PRO  35   7.282  10.961  -0.796
  242   1HG   PRO  35           HG2      PRO  35   7.949  10.335  -3.526
  243   2HG   PRO  35           HG1      PRO  35   8.885   9.973  -2.070
  244   1HD   PRO  35           HD2      PRO  35   7.400   8.135  -3.722
  245   2HD   PRO  35           HD1      PRO  35   8.352   7.774  -2.268
  246    H    HIS  36           HN       HIS  36   4.881   9.078  -3.633
  247    HA   HIS  36           HA       HIS  36   2.720  10.877  -3.718
  248   1HB   HIS  36           HB2      HIS  36   2.907   8.154  -5.043
  249   2HB   HIS  36           HB1      HIS  36   1.814   9.456  -5.519
  250    HD1  HIS  36           HD1      HIS  36   3.415   8.941  -7.806
  251    HD2  HIS  36           HD2      HIS  36   5.069  11.132  -4.669
  252    HE1  HIS  36           HE1      HIS  36   5.389  10.199  -8.774
  253    H    GLU  37           HN       GLU  37   2.909   7.658  -2.290
  254    HA   GLU  37           HA       GLU  37   0.918   7.958  -0.395
  255   1HB   GLU  37           HB2      GLU  37  -0.226   7.833  -3.055
  256   2HB   GLU  37           HB1      GLU  37  -0.784   6.473  -2.079
  257   1HG   GLU  37           HG2      GLU  37  -1.509   7.988  -0.309
  258   2HG   GLU  37           HG1      GLU  37  -0.855   9.370  -1.186
  259    HA   PRO  38           HA       PRO  38   2.735   4.019   0.307
  260   1HB   PRO  38           HB2      PRO  38   0.729   3.309   2.234
  261   2HB   PRO  38           HB1      PRO  38   2.387   3.845   2.542
  262   1HG   PRO  38           HG2      PRO  38  -0.050   5.319   2.978
  263   2HG   PRO  38           HG1      PRO  38   1.610   5.845   3.289
  264   1HD   PRO  38           HD2      PRO  38  -0.152   6.717   1.184
  265   2HD   PRO  38           HD1      PRO  38   1.512   7.244   1.501
  266    H    HIS  39           HN       HIS  39   1.859   1.687   0.379
  267    HA   HIS  39           HA       HIS  39   0.160   0.064  -0.196
  268   1HB   HIS  39           HB2      HIS  39  -1.783   0.579  -1.370
  269   2HB   HIS  39           HB1      HIS  39  -1.476   2.094  -0.528
  270    HD1  HIS  39           HD1      HIS  39  -3.075   2.043  -3.194
  271    HD2  HIS  39           HD2      HIS  39   1.024   2.750  -2.948
  272    HE1  HIS  39           HE1      HIS  39  -2.445   3.346  -5.274
  273    H    ARG  40           HN       ARG  40   2.537   1.705  -1.774
  274    HA   ARG  40           HA       ARG  40   2.604  -0.360  -3.931
  275   1HB   ARG  40           HB2      ARG  40   2.752   2.606  -4.159
  276   2HB   ARG  40           HB1      ARG  40   3.876   1.681  -5.154
  277   1HG   ARG  40           HG2      ARG  40   0.995   0.852  -5.070
  278   2HG   ARG  40           HG1      ARG  40   1.459   2.237  -6.060
  279   1HD   ARG  40           HD2      ARG  40   2.891   0.944  -7.415
  280   2HD   ARG  40           HD1      ARG  40   2.973  -0.365  -6.233
  281    HE   ARG  40           HE       ARG  40   0.296  -0.280  -6.935
  282   1HH1  ARG  40          HH11      ARG  40   1.434   0.783  -9.562
  283   2HH1  ARG  40          HH12      ARG  40   1.611  -0.684 -10.465
  284   1HH2  ARG  40          HH21      ARG  40   1.325  -2.740  -7.688
  285   2HH2  ARG  40          HH22      ARG  40   1.550  -2.678  -9.405
  286    H    CYS  41           HN       CYS  41   4.465   2.057  -2.090
  287    HA   CYS  41           HA       CYS  41   6.682   2.012  -1.328
  288   1HB   CYS  41           HB2      CYS  41   6.892  -0.938  -1.652
  289   2HB   CYS  41           HB1      CYS  41   7.304   0.073  -0.267
  290    H    GLN  42           HN       GLN  42   8.941   1.012  -1.970
  291    HA   GLN  42           HA       GLN  42   9.157   0.178  -4.768
  292   1HB   GLN  42           HB2      GLN  42  10.715   2.235  -5.201
  293   2HB   GLN  42           HB1      GLN  42   8.969   2.443  -5.347
  294   1HG   GLN  42           HG2      GLN  42   8.971   3.162  -2.906
  295   2HG   GLN  42           HG1      GLN  42  10.731   3.216  -3.012
  296   1HE2  GLN  42          HE22      GLN  42   9.531   6.629  -3.856
  297   2HE2  GLN  42          HE21      GLN  42   9.520   5.633  -2.482
  298    H    MET  43           HN       MET  43  10.012  -0.645  -2.017
  299    HA   MET  43           HA       MET  43  11.907  -1.630  -1.047
  300   1HB   MET  43           HB2      MET  43  12.343  -1.687  -3.930
  301   2HB   MET  43           HB1      MET  43  13.862  -1.574  -3.042
  302   1HG   MET  43           HG2      MET  43  13.157  -3.495  -1.630
  303   2HG   MET  43           HG1      MET  43  11.681  -3.631  -2.586
  304   1HE   MET  43           HE1      MET  43  15.131  -3.944  -2.025
  305   2HE   MET  43           HE3      MET  43  15.725  -5.196  -3.126
  306   3HE   MET  43           HE2      MET  43  15.839  -3.495  -3.575
  307    H    PHE  44           HN       PHE  44  13.032  -0.463   0.415
  308    HA   PHE  44           HA       PHE  44  13.810   2.241   0.104
  309   1HB   PHE  44           HB2      PHE  44  13.629   1.273   2.313
  310   2HB   PHE  44           HB1      PHE  44  14.874   0.080   1.942
  311    HD1  PHE  44           HD2      PHE  44  14.858   3.689   1.019
  312    HD2  PHE  44           HD1      PHE  44  16.581   0.638   3.504
  313    HE1  PHE  44           HE2      PHE  44  16.608   5.281   1.761
  314    HE2  PHE  44           HE1      PHE  44  18.331   2.230   4.246
  315    HZ   PHE  44           HZ       PHE  44  18.345   4.552   3.375
   
  No H/Q in entry =         315
  Start of MODEL    9
    1   1H    GLU   1           HT2      GLU   1  -7.413 -18.712 -12.103
    2   2H    GLU   1           HT1      GLU   1  -8.236 -20.191 -11.944
    3   3H    GLU   1           HT3      GLU   1  -9.108 -18.737 -11.990
    4    HA   GLU   1           HA       GLU   1  -9.020 -19.499  -9.735
    5   1HB   GLU   1           HB2      GLU   1  -6.964 -20.880 -10.045
    6   2HB   GLU   1           HB1      GLU   1  -6.009 -19.398 -10.090
    7   1HG   GLU   1           HG2      GLU   1  -5.873 -20.133  -7.836
    8   2HG   GLU   1           HG1      GLU   1  -7.075 -18.842  -7.817
    9    HA   PRO   2           HA       PRO   2  -8.626 -15.095  -9.434
   10   1HB   PRO   2           HB2      PRO   2 -10.270 -15.074  -7.080
   11   2HB   PRO   2           HB1      PRO   2 -10.718 -14.590  -8.722
   12   1HG   PRO   2           HG2      PRO   2 -11.544 -16.950  -7.292
   13   2HG   PRO   2           HG1      PRO   2 -11.999 -16.454  -8.929
   14   1HD   PRO   2           HD2      PRO   2 -10.227 -18.588  -8.162
   15   2HD   PRO   2           HD1      PRO   2 -10.677 -18.081  -9.801
   16    H    VAL   3           HN       VAL   3  -7.182 -13.876  -8.228
   17    HA   VAL   3           HA       VAL   3  -6.410 -14.846  -5.530
   18    HB   VAL   3           HB       VAL   3  -4.504 -14.399  -7.840
   19   1HG1  VAL   3          HG11      VAL   3  -3.997 -14.678  -4.868
   20   2HG1  VAL   3          HG13      VAL   3  -2.747 -14.925  -6.087
   21   3HG1  VAL   3          HG12      VAL   3  -3.514 -13.346  -5.918
   22   1HG2  VAL   3          HG21      VAL   3  -5.800 -16.671  -7.149
   23   2HG2  VAL   3          HG23      VAL   3  -4.165 -16.670  -7.810
   24   3HG2  VAL   3          HG22      VAL   3  -4.412 -16.786  -6.068
   25    H    ASP   4           HN       ASP   4  -4.738 -12.503  -7.590
   26    HA   ASP   4           HA       ASP   4  -4.428 -10.190  -7.323
   27   1HB   ASP   4           HB2      ASP   4  -6.988 -10.056  -5.755
   28   2HB   ASP   4           HB1      ASP   4  -6.346  -8.917  -6.942
   29    HA   PRO   5           HA       PRO   5  -2.181 -10.000  -3.596
   30   1HB   PRO   5           HB2      PRO   5  -2.634  -7.179  -3.316
   31   2HB   PRO   5           HB1      PRO   5  -1.165  -7.994  -3.867
   32   1HG   PRO   5           HG2      PRO   5  -3.040  -6.480  -5.444
   33   2HG   PRO   5           HG1      PRO   5  -1.560  -7.282  -5.986
   34   1HD   PRO   5           HD2      PRO   5  -4.274  -8.083  -6.483
   35   2HD   PRO   5           HD1      PRO   5  -2.785  -8.899  -7.000
   36    H    CYS   6           HN       CYS   6  -4.593  -7.385  -3.370
   37    HA   CYS   6           HA       CYS   6  -5.710  -8.785  -0.974
   38   1HB   CYS   6           HB2      CYS   6  -4.581  -6.473  -0.722
   39   2HB   CYS   6           HB1      CYS   6  -6.003  -5.835  -1.552
   40    H    PHE   7           HN       PHE   7  -6.359  -8.308  -4.147
   41    HA   PHE   7           HA       PHE   7  -8.333  -8.145  -5.424
   42   1HB   PHE   7           HB2      PHE   7  -8.667 -10.377  -4.680
   43   2HB   PHE   7           HB1      PHE   7  -9.078  -9.855  -3.044
   44    HD1  PHE   7           HD1      PHE   7 -10.298  -8.279  -6.180
   45    HD2  PHE   7           HD2      PHE   7 -11.259 -10.831  -2.861
   46    HE1  PHE   7           HE1      PHE   7 -12.697  -8.194  -6.807
   47    HE2  PHE   7           HE2      PHE   7 -13.656 -10.746  -3.488
   48    HZ   PHE   7           HZ       PHE   7 -14.375  -9.428  -5.460
   49    H    ARG   8           HN       ARG   8  -8.405  -5.772  -4.923
   50    HA   ARG   8           HA       ARG   8 -10.991  -4.884  -4.258
   51   1HB   ARG   8           HB2      ARG   8  -9.213  -5.281  -1.931
   52   2HB   ARG   8           HB1      ARG   8  -9.991  -3.698  -2.005
   53   1HG   ARG   8           HG2      ARG   8 -11.986  -5.569  -2.703
   54   2HG   ARG   8           HG1      ARG   8 -11.150  -6.253  -1.310
   55   1HD   ARG   8           HD2      ARG   8 -12.320  -4.847   0.001
   56   2HD   ARG   8           HD1      ARG   8 -11.440  -3.510  -0.740
   57    HE   ARG   8           HE       ARG   8 -14.142  -3.737  -1.040
   58   1HH1  ARG   8          HH11      ARG   8 -11.578  -2.821  -2.937
   59   2HH1  ARG   8          HH12      ARG   8 -12.399  -2.960  -4.456
   60   1HH2  ARG   8          HH21      ARG   8 -15.183  -4.525  -3.106
   61   2HH2  ARG   8          HH22      ARG   8 -14.441  -3.925  -4.552
   62    H    ALA   9           HN       ALA   9  -7.570  -3.971  -3.766
   63    HA   ALA   9           HA       ALA   9  -8.039  -1.621  -5.515
   64   1HB   ALA   9           HB3      ALA   9  -7.092  -1.532  -2.653
   65   2HB   ALA   9           HB2      ALA   9  -6.622  -0.279  -3.801
   66   3HB   ALA   9           HB1      ALA   9  -8.326  -0.544  -3.435
   67    H    ASN  10           HN       ASN  10  -5.556  -0.442  -5.327
   68    HA   ASN  10           HA       ASN  10  -3.869  -2.494  -6.598
   69   1HB   ASN  10           HB2      ASN  10  -3.286   0.446  -6.132
   70   2HB   ASN  10           HB1      ASN  10  -2.437  -0.634  -7.239
   71   1HD2  ASN  10          HD22      ASN  10  -5.234  -0.749  -9.565
   72   2HD2  ASN  10          HD21      ASN  10  -4.057  -1.767  -8.890
   73    H    CYS  11           HN       CYS  11  -3.664  -3.631  -4.402
   74    HA   CYS  11           HA       CYS  11  -1.759  -2.273  -2.571
   75   1HB   CYS  11           HB2      CYS  11  -2.948  -5.028  -2.205
   76   2HB   CYS  11           HB1      CYS  11  -2.300  -3.945  -0.971
   77    H    GLU  12           HN       GLU  12   0.215  -3.425  -1.914
   78    HA   GLU  12           HA       GLU  12   1.231  -5.204  -4.094
   79   1HB   GLU  12           HB2      GLU  12   2.405  -3.055  -4.013
   80   2HB   GLU  12           HB1      GLU  12   2.744  -3.283  -2.297
   81   1HG   GLU  12           HG2      GLU  12   3.603  -5.376  -4.278
   82   2HG   GLU  12           HG1      GLU  12   4.580  -3.925  -4.057
   83    H    TYR  13           HN       TYR  13   2.143  -4.474  -0.701
   84    HA   TYR  13           HA       TYR  13   2.614  -7.384  -0.302
   85   1HB   TYR  13           HB2      TYR  13   4.452  -5.939   0.381
   86   2HB   TYR  13           HB1      TYR  13   3.360  -4.956   1.360
   87    HD1  TYR  13           HD2      TYR  13   4.952  -8.292   1.042
   88    HD2  TYR  13           HD1      TYR  13   2.640  -5.669   3.539
   89    HE1  TYR  13           HE2      TYR  13   5.304  -9.812   2.969
   90    HE2  TYR  13           HE1      TYR  13   2.994  -7.189   5.465
   91    HH   TYR  13           HH       TYR  13   5.147  -9.145   5.889
   92    H    GLN  14           HN       GLN  14   1.633  -4.990   2.119
   93    HA   GLN  14           HA       GLN  14  -0.567  -6.816   2.900
   94   1HB   GLN  14           HB2      GLN  14   1.121  -4.857   4.286
   95   2HB   GLN  14           HB1      GLN  14  -0.590  -4.694   4.685
   96   1HG   GLN  14           HG2      GLN  14   0.917  -7.322   4.760
   97   2HG   GLN  14           HG1      GLN  14   0.638  -6.304   6.174
   98   1HE2  GLN  14          HE22      GLN  14  -2.261  -8.801   5.010
   99   2HE2  GLN  14          HE21      GLN  14  -0.662  -8.897   4.450
  100    H    CYS  15           HN       CYS  15  -2.641  -5.505   3.652
  101    HA   CYS  15           HA       CYS  15  -3.104  -3.141   1.941
  102   1HB   CYS  15           HB2      CYS  15  -5.038  -4.098   0.827
  103   2HB   CYS  15           HB1      CYS  15  -3.643  -5.136   0.534
  104    H    GLN  16           HN       GLN  16  -5.141  -2.073   2.451
  105    HA   GLN  16           HA       GLN  16  -6.577  -2.932   4.875
  106   1HB   GLN  16           HB2      GLN  16  -4.510  -1.534   5.552
  107   2HB   GLN  16           HB1      GLN  16  -5.345  -0.171   4.806
  108   1HG   GLN  16           HG2      GLN  16  -5.887  -0.176   7.166
  109   2HG   GLN  16           HG1      GLN  16  -7.327  -0.671   6.275
  110   1HE2  GLN  16          HE22      GLN  16  -5.244  -3.676   8.176
  111   2HE2  GLN  16          HE21      GLN  16  -4.378  -2.417   7.438
  112    HA   PRO  17           HA       PRO  17  -8.504  -0.683   1.070
  113   1HB   PRO  17           HB2      PRO  17 -10.637  -2.581   1.362
  114   2HB   PRO  17           HB1      PRO  17  -9.518  -2.399   0.003
  115   1HG   PRO  17           HG2      PRO  17  -9.569  -4.497   1.979
  116   2HG   PRO  17           HG1      PRO  17  -8.466  -4.320   0.607
  117   1HD   PRO  17           HD2      PRO  17  -7.883  -3.931   3.397
  118   2HD   PRO  17           HD1      PRO  17  -6.785  -3.738   2.019
  119    H    LEU  18           HN       LEU  18 -10.620   0.389   1.195
  120    HA   LEU  18           HA       LEU  18 -12.289   1.582   2.316
  121   1HB   LEU  18           HB2      LEU  18 -12.030  -0.918   3.908
  122   2HB   LEU  18           HB1      LEU  18 -12.876   0.435   4.657
  123    HG   LEU  18           HG       LEU  18 -14.118   0.567   2.341
  124   1HD1  LEU  18          HD11      LEU  18 -12.657  -2.008   2.251
  125   2HD1  LEU  18          HD13      LEU  18 -14.360  -2.092   1.800
  126   3HD1  LEU  18          HD12      LEU  18 -13.269  -1.014   0.929
  127   1HD2  LEU  18          HD23      LEU  18 -15.083  -0.037   4.597
  128   2HD2  LEU  18          HD22      LEU  18 -15.873  -0.838   3.240
  129   3HD2  LEU  18          HD21      LEU  18 -14.718  -1.724   4.236
  130    H    ASN  19           HN       ASN  19 -10.509   3.149   2.555
  131    HA   ASN  19           HA       ASN  19  -9.680   3.460   5.413
  132   1HB   ASN  19           HB2      ASN  19  -7.704   3.165   4.086
  133   2HB   ASN  19           HB1      ASN  19  -8.289   4.287   2.854
  134   1HD2  ASN  19          HD22      ASN  19  -6.948   7.096   4.489
  135   2HD2  ASN  19          HD21      ASN  19  -7.597   6.426   3.071
  136    H    GLN  20           HN       GLN  20 -11.524   4.691   6.006
  137    HA   GLN  20           HA       GLN  20 -12.502   6.795   6.445
  138   1HB   GLN  20           HB2      GLN  20 -10.115   7.597   5.611
  139   2HB   GLN  20           HB1      GLN  20 -11.023   8.084   4.183
  140   1HG   GLN  20           HG2      GLN  20 -12.564   8.900   6.409
  141   2HG   GLN  20           HG1      GLN  20 -10.900   9.370   6.759
  142   1HE2  GLN  20          HE22      GLN  20 -12.685  11.960   4.589
  143   2HE2  GLN  20          HE21      GLN  20 -13.181  11.158   6.000
  144    H    THR  21           HN       THR  21 -11.883   7.037   2.929
  145    HA   THR  21           HA       THR  21 -14.710   6.374   2.388
  146    HB   THR  21           HB       THR  21 -14.907   8.745   2.767
  147    HG1  THR  21           HG1      THR  21 -15.027   9.404   0.373
  148   1HG2  THR  21          HG21      THR  21 -12.316   8.990   2.402
  149   2HG2  THR  21          HG23      THR  21 -12.777   9.341   0.736
  150   3HG2  THR  21          HG22      THR  21 -13.378  10.353   2.049
  151    H    SER  22           HN       SER  22 -12.199   5.100   1.746
  152    HA   SER  22           HA       SER  22 -12.578   4.738  -1.103
  153   1HB   SER  22           HB2      SER  22  -9.840   5.760  -0.446
  154   2HB   SER  22           HB1      SER  22 -10.702   5.784  -1.984
  155    HG   SER  22           HG       SER  22 -10.985   7.454   0.271
  156    H    TYR  23           HN       TYR  23  -9.601   3.979  -1.244
  157    HA   TYR  23           HA       TYR  23  -9.563   1.722   0.654
  158   1HB   TYR  23           HB2      TYR  23  -8.767   0.294  -1.386
  159   2HB   TYR  23           HB1      TYR  23 -10.499   0.564  -1.172
  160    HD1  TYR  23           HD1      TYR  23  -7.478   1.903  -2.917
  161    HD2  TYR  23           HD2      TYR  23 -11.765   1.647  -2.841
  162    HE1  TYR  23           HE1      TYR  23  -7.582   2.998  -5.139
  163    HE2  TYR  23           HE2      TYR  23 -11.869   2.742  -5.064
  164    HH   TYR  23           HH       TYR  23 -10.624   3.311  -6.892
  165    H    LEU  24           HN       LEU  24  -7.608   1.274   1.361
  166    HA   LEU  24           HA       LEU  24  -5.253   2.440  -0.044
  167   1HB   LEU  24           HB2      LEU  24  -6.203   3.915   1.816
  168   2HB   LEU  24           HB1      LEU  24  -5.680   2.656   2.937
  169    HG   LEU  24           HG       LEU  24  -3.480   3.110   1.231
  170   1HD1  LEU  24          HD11      LEU  24  -4.879   5.286   0.781
  171   2HD1  LEU  24          HD13      LEU  24  -4.321   5.756   2.387
  172   3HD1  LEU  24          HD12      LEU  24  -3.152   5.424   1.109
  173   1HD2  LEU  24          HD21      LEU  24  -4.217   3.639   4.083
  174   2HD2  LEU  24          HD23      LEU  24  -2.952   2.599   3.428
  175   3HD2  LEU  24          HD22      LEU  24  -2.723   4.347   3.470
  176    H    CYS  25           HN       CYS  25  -3.295   1.294   0.334
  177    HA   CYS  25           HA       CYS  25  -3.583  -1.233   1.910
  178   1HB   CYS  25           HB2      CYS  25  -1.836  -1.056  -0.535
  179   2HB   CYS  25           HB1      CYS  25  -2.532  -2.487   0.228
  180    H    VAL  26           HN       VAL  26  -1.182  -2.186   2.152
  181    HA   VAL  26           HA       VAL  26   0.395   0.026   3.359
  182    HB   VAL  26           HB       VAL  26   1.114  -2.870   3.670
  183   1HG1  VAL  26          HG11      VAL  26   2.286  -0.732   4.661
  184   2HG1  VAL  26          HG13      VAL  26   0.958  -0.778   5.820
  185   3HG1  VAL  26          HG12      VAL  26   2.056  -2.152   5.681
  186   1HG2  VAL  26          HG23      VAL  26  -1.257  -1.461   4.924
  187   2HG2  VAL  26          HG22      VAL  26  -1.258  -2.978   4.025
  188   3HG2  VAL  26          HG21      VAL  26  -0.522  -2.902   5.626
  189    H    CYS  27           HN       CYS  27   2.807  -1.860   3.226
  190    HA   CYS  27           HA       CYS  27   3.394  -1.758   0.320
  191   1HB   CYS  27           HB2      CYS  27   4.157   0.347   1.882
  192   2HB   CYS  27           HB1      CYS  27   5.570  -0.701   2.016
  193    H    ALA  28           HN       ALA  28   4.719  -2.541   3.556
  194    HA   ALA  28           HA       ALA  28   5.151  -5.257   3.130
  195   1HB   ALA  28           HB1      ALA  28   6.900  -3.697   1.490
  196   2HB   ALA  28           HB3      ALA  28   7.875  -4.486   2.730
  197   3HB   ALA  28           HB2      ALA  28   6.850  -5.450   1.667
  198    H    GLU  29           HN       GLU  29   7.781  -5.563   4.250
  199    HA   GLU  29           HA       GLU  29   7.459  -4.109   6.844
  200   1HB   GLU  29           HB2      GLU  29   6.762  -6.376   7.242
  201   2HB   GLU  29           HB1      GLU  29   8.145  -7.018   6.353
  202   1HG   GLU  29           HG2      GLU  29   9.394  -6.986   8.222
  203   2HG   GLU  29           HG1      GLU  29   9.106  -5.256   8.405
  204    H    GLY  30           HN       GLY  30   9.073  -2.728   5.462
  205   1HA   GLY  30           HA2      GLY  30  11.426  -2.190   6.330
  206   2HA   GLY  30           HA1      GLY  30  11.831  -3.830   5.817
  207    H    PHE  31           HN       PHE  31   9.653  -1.768   3.972
  208    HA   PHE  31           HA       PHE  31  11.694  -1.722   1.812
  209   1HB   PHE  31           HB2      PHE  31   8.668  -1.669   1.780
  210   2HB   PHE  31           HB1      PHE  31   9.626  -1.251   0.363
  211    HD1  PHE  31           HD1      PHE  31  11.561  -3.548   2.129
  212    HD2  PHE  31           HD2      PHE  31   8.021  -3.354  -0.301
  213    HE1  PHE  31           HE1      PHE  31  11.814  -5.949   1.569
  214    HE2  PHE  31           HE2      PHE  31   8.274  -5.756  -0.858
  215    HZ   PHE  31           HZ       PHE  31  10.170  -7.054   0.076
  216    H    ALA  32           HN       ALA  32  10.397   0.341   0.323
  217    HA   ALA  32           HA       ALA  32  10.661   2.681   2.157
  218   1HB   ALA  32           HB3      ALA  32  11.922   2.212  -0.545
  219   2HB   ALA  32           HB2      ALA  32  11.669   3.843   0.076
  220   3HB   ALA  32           HB1      ALA  32  12.701   2.716   0.955
  221    HA   PRO  33           HA       PRO  33   6.608   2.325  -0.263
  222   1HB   PRO  33           HB2      PRO  33   5.504   3.843   1.918
  223   2HB   PRO  33           HB1      PRO  33   5.122   2.182   1.444
  224   1HG   PRO  33           HG2      PRO  33   6.628   3.054   3.738
  225   2HG   PRO  33           HG1      PRO  33   6.243   1.396   3.258
  226   1HD   PRO  33           HD2      PRO  33   8.793   2.720   3.121
  227   2HD   PRO  33           HD1      PRO  33   8.398   1.063   2.622
  228    H    ILE  34           HN       ILE  34   7.321   3.840  -1.817
  229    HA   ILE  34           HA       ILE  34   8.333   6.397  -1.459
  230    HB   ILE  34           HB       ILE  34   7.169   6.970  -3.648
  231   1HG1  ILE  34          HG12      ILE  34   6.395   4.238  -4.206
  232   2HG1  ILE  34          HG11      ILE  34   5.499   4.846  -2.812
  233   1HG2  ILE  34          HG23      ILE  34   8.667   4.337  -3.460
  234   2HG2  ILE  34          HG22      ILE  34   8.469   5.295  -4.928
  235   3HG2  ILE  34          HG21      ILE  34   9.401   5.937  -3.576
  236   1HD1  ILE  34          HD12      ILE  34   5.561   6.956  -4.698
  237   2HD1  ILE  34          HD11      ILE  34   5.151   5.497  -5.599
  238   3HD1  ILE  34          HD13      ILE  34   4.167   5.988  -4.220
  239    HA   PRO  35           HA       PRO  35   4.832   8.630  -0.037
  240   1HB   PRO  35           HB2      PRO  35   5.795  11.205  -0.802
  241   2HB   PRO  35           HB1      PRO  35   6.019  10.396   0.755
  242   1HG   PRO  35           HG2      PRO  35   7.992  10.869  -1.303
  243   2HG   PRO  35           HG1      PRO  35   8.225  10.118   0.282
  244   1HD   PRO  35           HD2      PRO  35   8.187   8.829  -2.294
  245   2HD   PRO  35           HD1      PRO  35   8.425   8.084  -0.702
  246    H    HIS  36           HN       HIS  36   5.907   9.338  -3.321
  247    HA   HIS  36           HA       HIS  36   3.948  11.017  -4.315
  248   1HB   HIS  36           HB2      HIS  36   5.059   8.505  -5.603
  249   2HB   HIS  36           HB1      HIS  36   4.115   9.722  -6.466
  250    HD1  HIS  36           HD1      HIS  36   6.879   9.411  -7.514
  251    HD2  HIS  36           HD2      HIS  36   6.057  11.925  -4.292
  252    HE1  HIS  36           HE1      HIS  36   8.780  11.081  -7.406
  253    H    GLU  37           HN       GLU  37   3.553   7.723  -3.207
  254    HA   GLU  37           HA       GLU  37   0.739   7.950  -2.905
  255   1HB   GLU  37           HB2      GLU  37   1.461   7.577  -5.601
  256   2HB   GLU  37           HB1      GLU  37   0.895   6.002  -5.045
  257   1HG   GLU  37           HG2      GLU  37  -1.247   6.732  -4.723
  258   2HG   GLU  37           HG1      GLU  37  -0.730   8.332  -4.190
  259    HA   PRO  38           HA       PRO  38   2.086   4.449  -0.581
  260   1HB   PRO  38           HB2      PRO  38  -0.616   3.846   0.192
  261   2HB   PRO  38           HB1      PRO  38   0.651   4.596   1.173
  262   1HG   PRO  38           HG2      PRO  38  -1.681   5.856   0.047
  263   2HG   PRO  38           HG1      PRO  38  -0.411   6.599   1.029
  264   1HD   PRO  38           HD2      PRO  38  -0.875   6.929  -1.792
  265   2HD   PRO  38           HD1      PRO  38   0.405   7.661  -0.804
  266    H    HIS  39           HN       HIS  39   1.854   2.148  -0.798
  267    HA   HIS  39           HA       HIS  39   0.816   0.148  -1.686
  268   1HB   HIS  39           HB2      HIS  39  -0.703   0.145  -3.446
  269   2HB   HIS  39           HB1      HIS  39  -1.035   1.703  -2.704
  270    HD1  HIS  39           HD1      HIS  39  -1.752   1.381  -5.635
  271    HD2  HIS  39           HD2      HIS  39   1.988   2.725  -4.393
  272    HE1  HIS  39           HE1      HIS  39  -0.786   2.708  -7.565
  273    H    ARG  40           HN       ARG  40   3.208   2.188  -2.526
  274    HA   ARG  40           HA       ARG  40   4.300   0.252  -4.527
  275   1HB   ARG  40           HB2      ARG  40   4.225   3.235  -4.534
  276   2HB   ARG  40           HB1      ARG  40   5.700   2.467  -5.125
  277   1HG   ARG  40           HG2      ARG  40   4.569   1.342  -6.858
  278   2HG   ARG  40           HG1      ARG  40   2.996   1.547  -6.086
  279   1HD   ARG  40           HD2      ARG  40   3.304   4.057  -6.410
  280   2HD   ARG  40           HD1      ARG  40   4.678   3.664  -7.446
  281    HE   ARG  40           HE       ARG  40   2.150   3.743  -8.463
  282   1HH1  ARG  40          HH11      ARG  40   1.265   1.142  -7.902
  283   2HH1  ARG  40          HH12      ARG  40   2.007   0.122  -9.089
  284   1HH2  ARG  40          HH21      ARG  40   4.438   2.442  -9.947
  285   2HH2  ARG  40          HH22      ARG  40   3.803   0.858 -10.248
  286    H    CYS  41           HN       CYS  41   6.249  -0.622  -3.945
  287    HA   CYS  41           HA       CYS  41   7.699   0.688  -1.677
  288   1HB   CYS  41           HB2      CYS  41   7.840  -2.273  -2.182
  289   2HB   CYS  41           HB1      CYS  41   8.104  -1.388  -0.680
  290    H    GLN  42           HN       GLN  42   9.949   0.804  -1.865
  291    HA   GLN  42           HA       GLN  42  11.038  -0.049  -4.513
  292   1HB   GLN  42           HB2      GLN  42  11.238   2.431  -2.997
  293   2HB   GLN  42           HB1      GLN  42  12.828   1.786  -3.404
  294   1HG   GLN  42           HG2      GLN  42  12.080   1.554  -5.777
  295   2HG   GLN  42           HG1      GLN  42  10.559   2.332  -5.338
  296   1HE2  GLN  42          HE22      GLN  42  11.917   5.565  -5.557
  297   2HE2  GLN  42          HE21      GLN  42  10.534   4.582  -5.492
  298    H    MET  43           HN       MET  43  10.886  -1.280  -1.627
  299    HA   MET  43           HA       MET  43  12.276  -2.593  -0.260
  300   1HB   MET  43           HB2      MET  43  12.342  -3.759  -2.523
  301   2HB   MET  43           HB1      MET  43  13.889  -2.956  -2.795
  302   1HG   MET  43           HG2      MET  43  13.495  -4.435  -0.223
  303   2HG   MET  43           HG1      MET  43  13.786  -5.370  -1.689
  304   1HE   MET  43           HE2      MET  43  15.370  -5.663   0.612
  305   2HE   MET  43           HE1      MET  43  16.330  -6.301  -0.721
  306   3HE   MET  43           HE3      MET  43  17.064  -5.203   0.456
  307    H    PHE  44           HN       PHE  44  13.358  -1.305   1.193
  308    HA   PHE  44           HA       PHE  44  15.255   0.698   0.646
  309   1HB   PHE  44           HB2      PHE  44  14.124  -0.296   2.915
  310   2HB   PHE  44           HB1      PHE  44  15.764  -0.925   3.071
  311    HD1  PHE  44           HD1      PHE  44  17.697   0.793   2.570
  312    HD2  PHE  44           HD2      PHE  44  13.676   1.892   3.603
  313    HE1  PHE  44           HE1      PHE  44  18.492   3.032   3.282
  314    HE2  PHE  44           HE2      PHE  44  14.470   4.131   4.314
  315    HZ   PHE  44           HZ       PHE  44  16.879   4.701   4.153
   
  No H/Q in entry =         315
  Start of MODEL   10
    1   1H    GLU   1           HT2      GLU   1  -8.366  -5.089 -16.060
    2   2H    GLU   1           HT1      GLU   1  -7.960  -5.645 -17.614
    3   3H    GLU   1           HT3      GLU   1  -9.579  -5.318 -17.228
    4    HA   GLU   1           HA       GLU   1  -9.807  -7.457 -16.739
    5   1HB   GLU   1           HB2      GLU   1  -7.260  -7.433 -17.801
    6   2HB   GLU   1           HB1      GLU   1  -7.002  -8.158 -16.213
    7   1HG   GLU   1           HG2      GLU   1  -9.216  -9.505 -16.924
    8   2HG   GLU   1           HG1      GLU   1  -8.565  -9.184 -18.532
    9    HA   PRO   2           HA       PRO   2  -9.688  -6.165 -12.380
   10   1HB   PRO   2           HB2      PRO   2 -11.538  -8.304 -11.874
   11   2HB   PRO   2           HB1      PRO   2 -11.858  -6.564 -11.853
   12   1HG   PRO   2           HG2      PRO   2 -12.701  -8.486 -13.826
   13   2HG   PRO   2           HG1      PRO   2 -13.020  -6.746 -13.796
   14   1HD   PRO   2           HD2      PRO   2 -11.228  -8.180 -15.533
   15   2HD   PRO   2           HD1      PRO   2 -11.545  -6.435 -15.495
   16    H    VAL   3           HN       VAL   3  -7.946  -6.967 -11.283
   17    HA   VAL   3           HA       VAL   3  -7.788  -9.743 -10.511
   18    HB   VAL   3           HB       VAL   3  -7.028  -9.953 -12.866
   19   1HG1  VAL   3          HG11      VAL   3  -5.764  -7.506 -12.316
   20   2HG1  VAL   3          HG13      VAL   3  -4.451  -8.670 -12.488
   21   3HG1  VAL   3          HG12      VAL   3  -5.617  -8.459 -13.794
   22   1HG2  VAL   3          HG21      VAL   3  -6.095 -11.386 -11.020
   23   2HG2  VAL   3          HG23      VAL   3  -4.989 -11.180 -12.379
   24   3HG2  VAL   3          HG22      VAL   3  -4.743 -10.259 -10.894
   25    H    ASP   4           HN       ASP   4  -7.760  -8.082  -8.642
   26    HA   ASP   4           HA       ASP   4  -4.921  -7.321  -8.073
   27   1HB   ASP   4           HB2      ASP   4  -7.410  -5.999  -6.952
   28   2HB   ASP   4           HB1      ASP   4  -5.740  -5.457  -6.761
   29    HA   PRO   5           HA       PRO   5  -5.196 -10.273  -4.872
   30   1HB   PRO   5           HB2      PRO   5  -3.220  -8.915  -3.294
   31   2HB   PRO   5           HB1      PRO   5  -3.011 -10.364  -4.286
   32   1HG   PRO   5           HG2      PRO   5  -2.036  -7.710  -4.819
   33   2HG   PRO   5           HG1      PRO   5  -1.830  -9.162  -5.807
   34   1HD   PRO   5           HD2      PRO   5  -3.519  -6.895  -6.337
   35   2HD   PRO   5           HD1      PRO   5  -3.311  -8.355  -7.323
   36    H    CYS   6           HN       CYS   6  -4.970  -6.805  -4.057
   37    HA   CYS   6           HA       CYS   6  -6.374  -7.213  -1.511
   38   1HB   CYS   6           HB2      CYS   6  -4.619  -5.304  -2.381
   39   2HB   CYS   6           HB1      CYS   6  -6.160  -4.469  -2.594
   40    H    PHE   7           HN       PHE   7  -7.189  -6.578  -4.799
   41    HA   PHE   7           HA       PHE   7  -9.268  -6.280  -5.835
   42   1HB   PHE   7           HB2      PHE   7  -9.772  -7.815  -3.508
   43   2HB   PHE   7           HB1      PHE   7 -11.027  -6.575  -3.571
   44    HD1  PHE   7           HD1      PHE   7 -11.265  -6.142  -6.496
   45    HD2  PHE   7           HD2      PHE   7 -10.871  -9.779  -4.244
   46    HE1  PHE   7           HE1      PHE   7 -12.407  -7.388  -8.309
   47    HE2  PHE   7           HE2      PHE   7 -12.014 -11.025  -6.057
   48    HZ   PHE   7           HZ       PHE   7 -12.782  -9.830  -8.090
   49    H    ARG   8           HN       ARG   8 -10.159  -4.348  -6.357
   50    HA   ARG   8           HA       ARG   8 -11.069  -2.192  -6.099
   51   1HB   ARG   8           HB2      ARG   8 -10.959  -2.604  -3.108
   52   2HB   ARG   8           HB1      ARG   8 -12.052  -1.572  -4.029
   53   1HG   ARG   8           HG2      ARG   8 -12.261  -4.307  -4.947
   54   2HG   ARG   8           HG1      ARG   8 -12.521  -4.229  -3.204
   55   1HD   ARG   8           HD2      ARG   8 -13.990  -2.099  -3.941
   56   2HD   ARG   8           HD1      ARG   8 -14.134  -3.055  -5.416
   57    HE   ARG   8           HE       ARG   8 -15.733  -3.561  -3.263
   58   1HH1  ARG   8          HH11      ARG   8 -14.286  -5.381  -5.602
   59   2HH1  ARG   8          HH12      ARG   8 -14.313  -6.883  -4.741
   60   1HH2  ARG   8          HH21      ARG   8 -15.251  -5.442  -1.728
   61   2HH2  ARG   8          HH22      ARG   8 -14.860  -6.918  -2.546
   62    H    ALA   9           HN       ALA   9  -8.137  -2.980  -5.862
   63    HA   ALA   9           HA       ALA   9  -7.070  -0.349  -5.520
   64   1HB   ALA   9           HB3      ALA   9  -7.632  -1.179  -3.091
   65   2HB   ALA   9           HB2      ALA   9  -6.176  -2.154  -3.287
   66   3HB   ALA   9           HB1      ALA   9  -6.083  -0.396  -3.399
   67    H    ASN  10           HN       ASN  10  -4.534  -0.539  -5.337
   68    HA   ASN  10           HA       ASN  10  -3.665  -3.022  -6.765
   69   1HB   ASN  10           HB2      ASN  10  -3.365  -0.165  -7.506
   70   2HB   ASN  10           HB1      ASN  10  -1.924  -1.162  -7.709
   71   1HD2  ASN  10          HD22      ASN  10  -3.580  -3.347 -10.122
   72   2HD2  ASN  10          HD21      ASN  10  -2.548  -3.456  -8.778
   73    H    CYS  11           HN       CYS  11  -3.207  -3.448  -4.325
   74    HA   CYS  11           HA       CYS  11  -0.852  -2.038  -3.268
   75   1HB   CYS  11           HB2      CYS  11  -1.991  -4.555  -2.079
   76   2HB   CYS  11           HB1      CYS  11  -1.249  -3.180  -1.261
   77    H    GLU  12           HN       GLU  12   1.204  -2.991  -2.988
   78    HA   GLU  12           HA       GLU  12   1.696  -5.377  -4.714
   79   1HB   GLU  12           HB2      GLU  12   2.928  -3.184  -5.157
   80   2HB   GLU  12           HB1      GLU  12   3.763  -3.444  -3.624
   81   1HG   GLU  12           HG2      GLU  12   5.144  -4.968  -4.552
   82   2HG   GLU  12           HG1      GLU  12   3.790  -5.851  -5.258
   83    H    TYR  13           HN       TYR  13   0.761  -5.169  -1.807
   84    HA   TYR  13           HA       TYR  13   2.235  -7.417  -0.785
   85   1HB   TYR  13           HB2      TYR  13   3.740  -5.249  -0.468
   86   2HB   TYR  13           HB1      TYR  13   2.671  -4.977   0.908
   87    HD1  TYR  13           HD2      TYR  13   4.613  -7.771  -0.690
   88    HD2  TYR  13           HD1      TYR  13   3.265  -5.934   2.949
   89    HE1  TYR  13           HE2      TYR  13   5.893  -9.435   0.627
   90    HE2  TYR  13           HE1      TYR  13   4.541  -7.596   4.266
   91    HH   TYR  13           HH       TYR  13   6.774  -9.821   2.747
   92    H    GLN  14           HN       GLN  14   1.665  -6.046   2.031
   93    HA   GLN  14           HA       GLN  14  -0.999  -7.158   2.292
   94   1HB   GLN  14           HB2      GLN  14   1.081  -6.251   4.048
   95   2HB   GLN  14           HB1      GLN  14  -0.413  -5.415   4.477
   96   1HG   GLN  14           HG2      GLN  14  -0.437  -7.446   5.729
   97   2HG   GLN  14           HG1      GLN  14  -1.550  -7.705   4.385
   98   1HE2  GLN  14          HE22      GLN  14   0.532 -10.121   2.777
   99   2HE2  GLN  14          HE21      GLN  14  -0.754  -9.037   2.546
  100    H    CYS  15           HN       CYS  15  -2.707  -5.567   3.452
  101    HA   CYS  15           HA       CYS  15  -2.691  -2.802   2.902
  102   1HB   CYS  15           HB2      CYS  15  -4.224  -2.864   0.834
  103   2HB   CYS  15           HB1      CYS  15  -2.510  -3.189   0.572
  104    H    GLN  16           HN       GLN  16  -4.532  -1.853   3.696
  105    HA   GLN  16           HA       GLN  16  -6.751  -3.701   4.482
  106   1HB   GLN  16           HB2      GLN  16  -5.403  -1.431   5.870
  107   2HB   GLN  16           HB1      GLN  16  -7.146  -1.582   6.097
  108   1HG   GLN  16           HG2      GLN  16  -6.338  -4.182   6.392
  109   2HG   GLN  16           HG1      GLN  16  -4.967  -3.310   7.080
  110   1HE2  GLN  16          HE22      GLN  16  -8.554  -3.304   9.025
  111   2HE2  GLN  16          HE21      GLN  16  -8.409  -4.000   7.483
  112    HA   PRO  17           HA       PRO  17  -8.398  -0.979   1.231
  113   1HB   PRO  17           HB2      PRO  17 -10.574  -2.853   0.986
  114   2HB   PRO  17           HB1      PRO  17  -9.286  -2.509  -0.179
  115   1HG   PRO  17           HG2      PRO  17  -9.589  -4.856   1.451
  116   2HG   PRO  17           HG1      PRO  17  -8.284  -4.488   0.315
  117   1HD   PRO  17           HD2      PRO  17  -8.167  -4.503   3.193
  118   2HD   PRO  17           HD1      PRO  17  -6.862  -4.138   2.049
  119    H    LEU  18           HN       LEU  18  -8.949   0.532   2.987
  120    HA   LEU  18           HA       LEU  18 -11.766   0.848   3.329
  121   1HB   LEU  18           HB2      LEU  18 -11.595   0.635   5.943
  122   2HB   LEU  18           HB1      LEU  18 -11.869  -0.810   4.972
  123    HG   LEU  18           HG       LEU  18  -9.042  -0.334   5.138
  124   1HD1  LEU  18          HD13      LEU  18 -10.130   0.795   7.326
  125   2HD1  LEU  18          HD12      LEU  18 -10.086  -0.881   7.872
  126   3HD1  LEU  18          HD11      LEU  18  -8.597  -0.076   7.378
  127   1HD2  LEU  18          HD21      LEU  18 -10.665  -2.465   4.939
  128   2HD2  LEU  18          HD23      LEU  18  -9.020  -2.598   5.561
  129   3HD2  LEU  18          HD22      LEU  18 -10.381  -2.507   6.679
  130    H    ASN  19           HN       ASN  19  -8.828   1.492   5.276
  131    HA   ASN  19           HA       ASN  19  -8.200   3.545   6.302
  132   1HB   ASN  19           HB2      ASN  19  -7.427   5.101   4.586
  133   2HB   ASN  19           HB1      ASN  19  -7.109   3.444   4.067
  134   1HD2  ASN  19          HD22      ASN  19  -8.778   4.130   1.052
  135   2HD2  ASN  19          HD21      ASN  19  -7.381   3.551   1.820
  136    H    GLN  20           HN       GLN  20  -8.901   6.155   4.921
  137    HA   GLN  20           HA       GLN  20 -10.995   7.000   6.594
  138   1HB   GLN  20           HB2      GLN  20  -9.598   8.060   4.233
  139   2HB   GLN  20           HB1      GLN  20 -11.247   8.661   4.412
  140   1HG   GLN  20           HG2      GLN  20 -10.067   8.675   7.001
  141   2HG   GLN  20           HG1      GLN  20  -8.908   9.415   5.894
  142   1HE2  GLN  20          HE22      GLN  20 -12.636  11.162   6.071
  143   2HE2  GLN  20          HE21      GLN  20 -12.513   9.472   6.176
  144    H    THR  21           HN       THR  21 -11.563   7.088   3.092
  145    HA   THR  21           HA       THR  21 -14.049   5.494   3.517
  146    HB   THR  21           HB       THR  21 -15.232   7.148   2.009
  147    HG1  THR  21           HG1      THR  21 -14.094   9.288   2.196
  148   1HG2  THR  21          HG22      THR  21 -14.391   7.510   4.799
  149   2HG2  THR  21          HG21      THR  21 -14.907   9.005   4.020
  150   3HG2  THR  21          HG23      THR  21 -16.000   7.623   4.085
  151    H    SER  22           HN       SER  22 -11.901   4.304   2.432
  152    HA   SER  22           HA       SER  22 -12.785   3.559  -0.193
  153   1HB   SER  22           HB2      SER  22 -10.789   4.408  -1.454
  154   2HB   SER  22           HB1      SER  22 -11.850   5.690  -0.878
  155    HG   SER  22           HG       SER  22  -9.508   5.925  -0.483
  156    H    TYR  23           HN       TYR  23  -9.664   3.183  -0.716
  157    HA   TYR  23           HA       TYR  23  -9.231   1.009   1.238
  158   1HB   TYR  23           HB2      TYR  23  -8.394  -0.384  -0.775
  159   2HB   TYR  23           HB1      TYR  23 -10.143  -0.233  -0.573
  160    HD1  TYR  23           HD1      TYR  23  -7.215   0.863  -2.535
  161    HD2  TYR  23           HD2      TYR  23 -11.478   1.129  -2.082
  162    HE1  TYR  23           HE1      TYR  23  -7.389   1.894  -4.785
  163    HE2  TYR  23           HE2      TYR  23 -11.653   2.159  -4.332
  164    HH   TYR  23           HH       TYR  23  -9.996   2.010  -6.554
  165    H    LEU  24           HN       LEU  24  -7.223   0.885   1.896
  166    HA   LEU  24           HA       LEU  24  -5.154   2.514   0.488
  167   1HB   LEU  24           HB2      LEU  24  -5.676   3.553   2.567
  168   2HB   LEU  24           HB1      LEU  24  -5.699   2.007   3.414
  169    HG   LEU  24           HG       LEU  24  -3.252   1.752   2.873
  170   1HD1  LEU  24          HD13      LEU  24  -3.506   3.500   0.953
  171   2HD1  LEU  24          HD12      LEU  24  -3.282   4.695   2.231
  172   3HD1  LEU  24          HD11      LEU  24  -2.020   3.506   1.906
  173   1HD2  LEU  24          HD23      LEU  24  -4.418   3.877   4.612
  174   2HD2  LEU  24          HD22      LEU  24  -3.462   2.462   5.055
  175   3HD2  LEU  24          HD21      LEU  24  -2.667   3.891   4.393
  176    H    CYS  25           HN       CYS  25  -2.935   1.663   0.668
  177    HA   CYS  25           HA       CYS  25  -2.890  -1.293   1.122
  178   1HB   CYS  25           HB2      CYS  25  -1.240   0.306  -0.856
  179   2HB   CYS  25           HB1      CYS  25  -1.189  -1.443  -0.638
  180    H    VAL  26           HN       VAL  26  -0.879  -2.147   1.982
  181    HA   VAL  26           HA       VAL  26   0.555  -0.131   3.638
  182    HB   VAL  26           HB       VAL  26   1.018  -3.067   3.969
  183   1HG1  VAL  26          HG13      VAL  26   1.386  -0.606   5.437
  184   2HG1  VAL  26          HG12      VAL  26   0.407  -1.728   6.384
  185   3HG1  VAL  26          HG11      VAL  26   2.001  -2.217   5.808
  186   1HG2  VAL  26          HG21      VAL  26  -1.607  -1.705   4.225
  187   2HG2  VAL  26          HG23      VAL  26  -1.244  -3.417   4.001
  188   3HG2  VAL  26          HG22      VAL  26  -1.127  -2.693   5.604
  189    H    CYS  27           HN       CYS  27   2.909  -1.664   4.086
  190    HA   CYS  27           HA       CYS  27   4.155  -1.535   1.371
  191   1HB   CYS  27           HB2      CYS  27   5.027   0.236   2.773
  192   2HB   CYS  27           HB1      CYS  27   5.320  -0.893   4.096
  193    H    ALA  28           HN       ALA  28   5.868  -2.717   4.187
  194    HA   ALA  28           HA       ALA  28   5.268  -5.506   3.788
  195   1HB   ALA  28           HB2      ALA  28   6.680  -4.816   1.735
  196   2HB   ALA  28           HB1      ALA  28   8.023  -4.693   2.871
  197   3HB   ALA  28           HB3      ALA  28   7.205  -6.238   2.639
  198    H    GLU  29           HN       GLU  29   8.214  -6.086   4.443
  199    HA   GLU  29           HA       GLU  29   7.951  -6.165   7.270
  200   1HB   GLU  29           HB2      GLU  29   9.512  -7.567   5.859
  201   2HB   GLU  29           HB1      GLU  29  10.547  -6.147   5.710
  202   1HG   GLU  29           HG2      GLU  29  11.352  -6.378   7.814
  203   2HG   GLU  29           HG1      GLU  29   9.750  -6.701   8.477
  204    H    GLY  30           HN       GLY  30   9.657  -3.885   5.129
  205   1HA   GLY  30           HA2      GLY  30   9.175  -1.590   6.630
  206   2HA   GLY  30           HA1      GLY  30  10.654  -2.272   7.312
  207    H    PHE  31           HN       PHE  31   9.209  -1.135   4.271
  208    HA   PHE  31           HA       PHE  31  11.969  -0.703   3.216
  209   1HB   PHE  31           HB2      PHE  31   9.353  -0.787   1.687
  210   2HB   PHE  31           HB1      PHE  31  10.977  -0.724   1.001
  211    HD1  PHE  31           HD1      PHE  31  12.136  -2.616   3.236
  212    HD2  PHE  31           HD2      PHE  31   8.809  -2.888   0.533
  213    HE1  PHE  31           HE1      PHE  31  12.273  -5.090   3.317
  214    HE2  PHE  31           HE2      PHE  31   8.946  -5.363   0.613
  215    HZ   PHE  31           HZ       PHE  31  10.678  -6.464   2.004
  216    H    ALA  32           HN       ALA  32  10.574   1.097   1.163
  217    HA   ALA  32           HA       ALA  32  10.198   3.468   2.941
  218   1HB   ALA  32           HB1      ALA  32  12.419   3.409   1.708
  219   2HB   ALA  32           HB3      ALA  32  11.500   3.527   0.208
  220   3HB   ALA  32           HB2      ALA  32  11.427   4.833   1.389
  221    HA   PRO  33           HA       PRO  33   6.312   3.403   0.828
  222   1HB   PRO  33           HB2      PRO  33   5.773   6.102   1.651
  223   2HB   PRO  33           HB1      PRO  33   5.081   4.610   2.301
  224   1HG   PRO  33           HG2      PRO  33   7.006   6.347   3.553
  225   2HG   PRO  33           HG1      PRO  33   6.314   4.850   4.195
  226   1HD   PRO  33           HD2      PRO  33   8.987   5.282   3.209
  227   2HD   PRO  33           HD1      PRO  33   8.293   3.788   3.867
  228    H    ILE  34           HN       ILE  34   6.331   3.731  -1.351
  229    HA   ILE  34           HA       ILE  34   8.056   5.399  -2.787
  230    HB   ILE  34           HB       ILE  34   6.133   5.347  -4.557
  231   1HG1  ILE  34          HG12      ILE  34   4.362   3.793  -4.140
  232   2HG1  ILE  34          HG11      ILE  34   5.122   3.213  -2.660
  233   1HG2  ILE  34          HG21      ILE  34   7.985   3.337  -3.550
  234   2HG2  ILE  34          HG23      ILE  34   6.589   2.601  -4.337
  235   3HG2  ILE  34          HG22      ILE  34   7.589   3.757  -5.217
  236   1HD1  ILE  34          HD13      ILE  34   4.122   6.047  -3.054
  237   2HD1  ILE  34          HD12      ILE  34   3.202   4.777  -2.250
  238   3HD1  ILE  34          HD11      ILE  34   4.718   5.339  -1.555
  239    HA   PRO  35           HA       PRO  35   5.728   9.167  -2.453
  240   1HB   PRO  35           HB2      PRO  35   6.857  10.492  -4.686
  241   2HB   PRO  35           HB1      PRO  35   7.529  10.411  -3.052
  242   1HG   PRO  35           HG2      PRO  35   8.478   9.085  -5.453
  243   2HG   PRO  35           HG1      PRO  35   9.225   9.128  -3.850
  244   1HD   PRO  35           HD2      PRO  35   7.843   6.931  -5.089
  245   2HD   PRO  35           HD1      PRO  35   8.579   6.990  -3.476
  246    H    HIS  36           HN       HIS  36   5.342   7.528  -5.505
  247    HA   HIS  36           HA       HIS  36   3.505   9.455  -6.658
  248   1HB   HIS  36           HB2      HIS  36   3.143   7.840  -8.390
  249   2HB   HIS  36           HB1      HIS  36   4.851   7.744  -7.958
  250    HD1  HIS  36           HD1      HIS  36   2.732   5.422  -9.047
  251    HD2  HIS  36           HD2      HIS  36   4.508   5.776  -5.297
  252    HE1  HIS  36           HE1      HIS  36   2.714   3.104  -8.025
  253    H    GLU  37           HN       GLU  37   3.164   6.733  -4.483
  254    HA   GLU  37           HA       GLU  37   0.753   7.350  -3.343
  255   1HB   GLU  37           HB2      GLU  37   0.357   6.491  -6.132
  256   2HB   GLU  37           HB1      GLU  37  -0.623   5.597  -4.970
  257   1HG   GLU  37           HG2      GLU  37  -1.935   7.391  -4.531
  258   2HG   GLU  37           HG1      GLU  37  -0.554   8.484  -4.443
  259    HA   PRO  38           HA       PRO  38   2.030   3.663  -1.315
  260   1HB   PRO  38           HB2      PRO  38  -0.611   3.128  -0.312
  261   2HB   PRO  38           HB1      PRO  38   0.773   3.782   0.575
  262   1HG   PRO  38           HG2      PRO  38  -1.599   5.182  -0.267
  263   2HG   PRO  38           HG1      PRO  38  -0.214   5.828   0.624
  264   1HD   PRO  38           HD2      PRO  38  -0.924   6.314  -2.123
  265   2HD   PRO  38           HD1      PRO  38   0.471   6.950  -1.229
  266    H    HIS  39           HN       HIS  39   0.993   1.301  -1.206
  267    HA   HIS  39           HA       HIS  39  -0.214  -0.457  -2.268
  268   1HB   HIS  39           HB2      HIS  39  -1.713  -0.094  -3.970
  269   2HB   HIS  39           HB1      HIS  39  -1.598   1.550  -3.359
  270    HD1  HIS  39           HD1      HIS  39  -2.367   1.007  -6.307
  271    HD2  HIS  39           HD2      HIS  39   1.527   1.779  -5.040
  272    HE1  HIS  39           HE1      HIS  39  -1.124   1.919  -8.316
  273    H    ARG  40           HN       ARG  40   2.607   0.312  -2.368
  274    HA   ARG  40           HA       ARG  40   3.471  -1.616  -4.343
  275   1HB   ARG  40           HB2      ARG  40   3.221   1.071  -5.239
  276   2HB   ARG  40           HB1      ARG  40   4.944   0.741  -5.063
  277   1HG   ARG  40           HG2      ARG  40   4.948  -0.862  -6.706
  278   2HG   ARG  40           HG1      ARG  40   3.305  -1.388  -6.341
  279   1HD   ARG  40           HD2      ARG  40   2.338   0.405  -7.546
  280   2HD   ARG  40           HD1      ARG  40   3.850   1.317  -7.565
  281    HE   ARG  40           HE       ARG  40   3.143  -0.265  -9.676
  282   1HH1  ARG  40          HH21      ARG  40   6.000   0.740  -8.680
  283   2HH1  ARG  40          HH22      ARG  40   6.913  -0.692  -9.019
  284   1HH2  ARG  40          HH11      ARG  40   4.114  -2.685  -9.492
  285   2HH2  ARG  40          HH12      ARG  40   5.845  -2.632  -9.480
  286    H    CYS  41           HN       CYS  41   4.845   1.331  -2.881
  287    HA   CYS  41           HA       CYS  41   6.612   1.596  -1.363
  288   1HB   CYS  41           HB2      CYS  41   5.149  -0.240  -0.194
  289   2HB   CYS  41           HB1      CYS  41   6.448  -1.329  -0.693
  290    H    GLN  42           HN       GLN  42   8.893   0.891  -1.011
  291    HA   GLN  42           HA       GLN  42   9.924  -0.688  -3.334
  292   1HB   GLN  42           HB2      GLN  42  11.858   0.818  -3.405
  293   2HB   GLN  42           HB1      GLN  42  10.369   1.747  -3.581
  294   1HG   GLN  42           HG2      GLN  42  10.492   2.008  -0.998
  295   2HG   GLN  42           HG1      GLN  42  12.179   1.532  -1.183
  296   1HE2  GLN  42          HE22      GLN  42  11.064   5.283  -2.168
  297   2HE2  GLN  42          HE21      GLN  42   9.996   4.186  -1.436
  298    H    MET  43           HN       MET  43  12.661  -0.097  -1.986
  299    HA   MET  43           HA       MET  43  12.403  -1.803   0.423
  300   1HB   MET  43           HB2      MET  43  12.753  -3.430  -1.361
  301   2HB   MET  43           HB1      MET  43  14.124  -2.505  -1.977
  302   1HG   MET  43           HG2      MET  43  15.178  -2.804   0.338
  303   2HG   MET  43           HG1      MET  43  13.921  -4.004   0.641
  304   1HE   MET  43           HE3      MET  43  16.991  -3.019  -0.375
  305   2HE   MET  43           HE2      MET  43  17.844  -4.487  -0.846
  306   3HE   MET  43           HE1      MET  43  17.170  -3.434  -2.086
  307    H    PHE  44           HN       PHE  44  13.414  -0.549   1.912
  308    HA   PHE  44           HA       PHE  44  15.157   1.564   1.559
  309   1HB   PHE  44           HB2      PHE  44  14.333  -0.036   3.738
  310   2HB   PHE  44           HB1      PHE  44  16.095  -0.002   3.801
  311    HD1  PHE  44           HD1      PHE  44  17.303   2.192   3.853
  312    HD2  PHE  44           HD2      PHE  44  13.030   1.924   4.198
  313    HE1  PHE  44           HE1      PHE  44  17.231   4.504   4.747
  314    HE2  PHE  44           HE2      PHE  44  12.958   4.237   5.092
  315    HZ   PHE  44           HZ       PHE  44  15.058   5.526   5.367
   
  No H/Q in entry =         315
  Start of MODEL   11
    1   1H    GLU   1           HT1      GLU   1 -11.124  -5.931 -13.458
    2   2H    GLU   1           HT3      GLU   1 -10.899  -4.255 -13.313
    3   3H    GLU   1           HT2      GLU   1 -10.564  -5.032 -14.787
    4    HA   GLU   1           HA       GLU   1  -8.477  -5.345 -14.173
    5   1HB   GLU   1           HB2      GLU   1  -9.434  -4.165 -11.549
    6   2HB   GLU   1           HB1      GLU   1  -7.740  -4.472 -11.932
    7   1HG   GLU   1           HG2      GLU   1  -7.810  -2.936 -13.796
    8   2HG   GLU   1           HG1      GLU   1  -9.557  -2.748 -13.636
    9    HA   PRO   2           HA       PRO   2  -9.763  -9.182 -11.940
   10   1HB   PRO   2           HB2      PRO   2  -8.733 -10.757 -14.115
   11   2HB   PRO   2           HB1      PRO   2 -10.412 -10.611 -13.577
   12   1HG   PRO   2           HG2      PRO   2  -9.226  -9.513 -15.960
   13   2HG   PRO   2           HG1      PRO   2 -10.904  -9.371 -15.416
   14   1HD   PRO   2           HD2      PRO   2  -8.875  -7.328 -15.427
   15   2HD   PRO   2           HD1      PRO   2 -10.556  -7.192 -14.874
   16    H    VAL   3           HN       VAL   3  -8.169 -11.152 -11.576
   17    HA   VAL   3           HA       VAL   3  -6.072 -11.801 -10.746
   18    HB   VAL   3           HB       VAL   3  -5.232 -10.163 -13.151
   19   1HG1  VAL   3          HG13      VAL   3  -3.665 -11.314 -11.001
   20   2HG1  VAL   3          HG12      VAL   3  -3.279 -12.092 -12.536
   21   3HG1  VAL   3          HG11      VAL   3  -3.126 -10.343 -12.371
   22   1HG2  VAL   3          HG22      VAL   3  -6.649 -12.229 -13.501
   23   2HG2  VAL   3          HG21      VAL   3  -5.058 -12.307 -14.258
   24   3HG2  VAL   3          HG23      VAL   3  -5.358 -13.165 -12.747
   25    H    ASP   4           HN       ASP   4  -6.714 -10.254  -8.919
   26    HA   ASP   4           HA       ASP   4  -4.577  -8.189  -8.660
   27   1HB   ASP   4           HB2      ASP   4  -7.433  -7.724  -8.795
   28   2HB   ASP   4           HB1      ASP   4  -6.804  -7.227  -7.221
   29    HA   PRO   5           HA       PRO   5  -3.648 -10.312  -4.986
   30   1HB   PRO   5           HB2      PRO   5  -3.014  -7.910  -3.561
   31   2HB   PRO   5           HB1      PRO   5  -1.891  -9.066  -4.289
   32   1HG   PRO   5           HG2      PRO   5  -2.527  -6.405  -5.196
   33   2HG   PRO   5           HG1      PRO   5  -1.383  -7.554  -5.905
   34   1HD   PRO   5           HD2      PRO   5  -3.956  -6.772  -6.925
   35   2HD   PRO   5           HD1      PRO   5  -2.812  -7.932  -7.627
   36    H    CYS   6           HN       CYS   6  -5.041  -7.094  -4.222
   37    HA   CYS   6           HA       CYS   6  -6.785  -8.380  -2.207
   38   1HB   CYS   6           HB2      CYS   6  -5.603  -5.764  -2.573
   39   2HB   CYS   6           HB1      CYS   6  -7.347  -5.621  -2.341
   40    H    PHE   7           HN       PHE   7  -6.947  -6.935  -5.375
   41    HA   PHE   7           HA       PHE   7  -8.714  -7.135  -6.940
   42   1HB   PHE   7           HB2      PHE   7  -9.498  -9.053  -5.346
   43   2HB   PHE   7           HB1      PHE   7 -10.634  -7.846  -4.734
   44    HD1  PHE   7           HD1      PHE   7  -9.446  -9.499  -7.864
   45    HD2  PHE   7           HD2      PHE   7 -12.597  -7.310  -5.934
   46    HE1  PHE   7           HE1      PHE   7 -10.917  -9.887  -9.823
   47    HE2  PHE   7           HE2      PHE   7 -14.068  -7.698  -7.893
   48    HZ   PHE   7           HZ       PHE   7 -13.227  -8.986  -9.838
   49    H    ARG   8           HN       ARG   8  -9.661  -5.822  -3.745
   50    HA   ARG   8           HA       ARG   8 -11.226  -3.709  -5.090
   51   1HB   ARG   8           HB2      ARG   8 -11.309  -4.984  -2.542
   52   2HB   ARG   8           HB1      ARG   8 -10.973  -3.274  -2.266
   53   1HG   ARG   8           HG2      ARG   8 -13.078  -2.695  -2.827
   54   2HG   ARG   8           HG1      ARG   8 -12.990  -3.619  -4.328
   55   1HD   ARG   8           HD2      ARG   8 -13.783  -4.603  -1.581
   56   2HD   ARG   8           HD1      ARG   8 -14.735  -4.638  -3.066
   57    HE   ARG   8           HE       ARG   8 -12.513  -6.181  -3.668
   58   1HH1  ARG   8          HH21      ARG   8 -13.002  -6.464  -0.536
   59   2HH1  ARG   8          HH22      ARG   8 -13.789  -8.006  -0.529
   60   1HH2  ARG   8          HH11      ARG   8 -14.343  -8.036  -3.952
   61   2HH2  ARG   8          HH12      ARG   8 -14.548  -8.898  -2.463
   62    H    ALA   9           HN       ALA   9  -8.101  -4.064  -4.907
   63    HA   ALA   9           HA       ALA   9  -7.419  -1.329  -5.128
   64   1HB   ALA   9           HB2      ALA   9  -7.590  -2.328  -2.373
   65   2HB   ALA   9           HB1      ALA   9  -6.019  -1.625  -2.759
   66   3HB   ALA   9           HB3      ALA   9  -7.487  -0.668  -2.960
   67    H    ASN  10           HN       ASN  10  -5.304  -1.168  -5.879
   68    HA   ASN  10           HA       ASN  10  -3.910  -3.680  -6.400
   69   1HB   ASN  10           HB2      ASN  10  -3.984  -1.756  -8.024
   70   2HB   ASN  10           HB1      ASN  10  -2.951  -0.850  -6.916
   71   1HD2  ASN  10          HD22      ASN  10  -0.474  -2.352  -9.108
   72   2HD2  ASN  10          HD21      ASN  10  -1.517  -1.015  -9.030
   73    H    CYS  11           HN       CYS  11  -3.454  -4.311  -4.172
   74    HA   CYS  11           HA       CYS  11  -1.551  -2.595  -2.693
   75   1HB   CYS  11           HB2      CYS  11  -3.513  -3.790  -1.581
   76   2HB   CYS  11           HB1      CYS  11  -2.638  -5.296  -1.858
   77    H    GLU  12           HN       GLU  12   0.423  -3.750  -1.747
   78    HA   GLU  12           HA       GLU  12   1.693  -5.305  -3.927
   79   1HB   GLU  12           HB2      GLU  12   2.723  -3.227  -2.736
   80   2HB   GLU  12           HB1      GLU  12   3.102  -4.360  -1.440
   81   1HG   GLU  12           HG2      GLU  12   4.966  -4.855  -2.620
   82   2HG   GLU  12           HG1      GLU  12   3.894  -5.728  -3.715
   83    H    TYR  13           HN       TYR  13   2.120  -5.516  -0.375
   84    HA   TYR  13           HA       TYR  13   1.747  -8.467  -0.668
   85   1HB   TYR  13           HB2      TYR  13   3.823  -8.759   0.154
   86   2HB   TYR  13           HB1      TYR  13   4.040  -7.013   0.219
   87    HD1  TYR  13           HD2      TYR  13   3.414  -5.758   2.300
   88    HD2  TYR  13           HD1      TYR  13   3.433 -10.048   2.136
   89    HE1  TYR  13           HE2      TYR  13   3.432  -5.851   4.777
   90    HE2  TYR  13           HE1      TYR  13   3.451 -10.143   4.613
   91    HH   TYR  13           HH       TYR  13   3.085  -8.901   6.501
   92    H    GLN  14           HN       GLN  14   1.599  -5.786   1.705
   93    HA   GLN  14           HA       GLN  14  -0.130  -7.304   3.489
   94   1HB   GLN  14           HB2      GLN  14   1.347  -4.887   3.622
   95   2HB   GLN  14           HB1      GLN  14  -0.344  -4.449   3.870
   96   1HG   GLN  14           HG2      GLN  14   1.113  -6.647   5.369
   97   2HG   GLN  14           HG1      GLN  14   0.792  -5.034   6.005
   98   1HE2  GLN  14          HE22      GLN  14  -2.655  -5.667   6.625
   99   2HE2  GLN  14          HE21      GLN  14  -1.464  -4.466   6.481
  100    H    CYS  15           HN       CYS  15  -2.103  -5.221   4.009
  101    HA   CYS  15           HA       CYS  15  -3.486  -4.259   1.791
  102   1HB   CYS  15           HB2      CYS  15  -3.463  -7.105   1.765
  103   2HB   CYS  15           HB1      CYS  15  -5.105  -6.596   2.158
  104    H    GLN  16           HN       GLN  16  -4.324  -2.758   3.180
  105    HA   GLN  16           HA       GLN  16  -6.403  -3.752   5.075
  106   1HB   GLN  16           HB2      GLN  16  -5.743  -1.655   6.472
  107   2HB   GLN  16           HB1      GLN  16  -4.717  -3.085   6.592
  108   1HG   GLN  16           HG2      GLN  16  -2.957  -2.031   5.639
  109   2HG   GLN  16           HG1      GLN  16  -3.962  -1.319   4.377
  110   1HE2  GLN  16          HE22      GLN  16  -4.089   0.763   7.915
  111   2HE2  GLN  16          HE21      GLN  16  -4.342  -0.916   7.922
  112    HA   PRO  17           HA       PRO  17  -7.211  -0.361   1.699
  113   1HB   PRO  17           HB2      PRO  17  -9.466  -1.928   0.901
  114   2HB   PRO  17           HB1      PRO  17  -8.028  -1.534  -0.050
  115   1HG   PRO  17           HG2      PRO  17  -8.740  -4.074   1.131
  116   2HG   PRO  17           HG1      PRO  17  -7.343  -3.693   0.116
  117   1HD   PRO  17           HD2      PRO  17  -7.356  -4.212   2.934
  118   2HD   PRO  17           HD1      PRO  17  -5.975  -3.751   1.921
  119    H    LEU  18           HN       LEU  18  -9.318   0.783   1.601
  120    HA   LEU  18           HA       LEU  18 -11.388   1.509   2.483
  121   1HB   LEU  18           HB2      LEU  18 -10.955  -0.373   4.810
  122   2HB   LEU  18           HB1      LEU  18 -12.451   0.416   4.323
  123    HG   LEU  18           HG       LEU  18 -11.097  -1.304   2.295
  124   1HD1  LEU  18          HD12      LEU  18 -12.171  -2.248   4.899
  125   2HD1  LEU  18          HD11      LEU  18 -12.715  -3.130   3.471
  126   3HD1  LEU  18          HD13      LEU  18 -10.992  -3.005   3.827
  127   1HD2  LEU  18          HD23      LEU  18 -13.291   0.086   2.093
  128   2HD2  LEU  18          HD22      LEU  18 -13.297  -1.571   1.491
  129   3HD2  LEU  18          HD21      LEU  18 -14.013  -1.200   3.059
  130    H    ASN  19           HN       ASN  19 -10.275   3.461   2.764
  131    HA   ASN  19           HA       ASN  19  -9.262   3.963   5.533
  132   1HB   ASN  19           HB2      ASN  19  -7.844   5.674   4.633
  133   2HB   ASN  19           HB1      ASN  19  -7.654   4.273   3.577
  134   1HD2  ASN  19          HD22      ASN  19  -8.579   7.596   1.766
  135   2HD2  ASN  19          HD21      ASN  19  -7.617   7.402   3.152
  136    H    GLN  20           HN       GLN  20  -9.362   6.905   4.855
  137    HA   GLN  20           HA       GLN  20 -11.742   7.639   6.089
  138   1HB   GLN  20           HB2      GLN  20 -10.131   9.077   3.970
  139   2HB   GLN  20           HB1      GLN  20 -11.510   9.823   4.778
  140   1HG   GLN  20           HG2      GLN  20 -10.418   9.360   6.978
  141   2HG   GLN  20           HG1      GLN  20  -9.007   8.752   6.111
  142   1HE2  GLN  20          HE22      GLN  20  -8.446  12.149   4.674
  143   2HE2  GLN  20          HE21      GLN  20  -8.728  10.601   4.037
  144    H    THR  21           HN       THR  21 -11.337   8.029   2.549
  145    HA   THR  21           HA       THR  21 -14.065   6.893   2.200
  146    HB   THR  21           HB       THR  21 -14.335   9.343   2.335
  147    HG1  THR  21           HG1      THR  21 -15.110   9.568   0.071
  148   1HG2  THR  21          HG23      THR  21 -11.877   9.310   0.899
  149   2HG2  THR  21          HG22      THR  21 -13.078  10.096  -0.126
  150   3HG2  THR  21          HG21      THR  21 -12.765  10.711   1.498
  151    H    SER  22           HN       SER  22 -11.874   5.432   1.580
  152    HA   SER  22           HA       SER  22 -12.166   5.006  -1.257
  153   1HB   SER  22           HB2      SER  22 -10.563   7.070  -0.972
  154   2HB   SER  22           HB1      SER  22  -9.374   5.846  -0.531
  155    HG   SER  22           HG       SER  22  -9.178   5.814  -2.654
  156    H    TYR  23           HN       TYR  23  -9.591   3.773  -1.656
  157    HA   TYR  23           HA       TYR  23  -9.971   1.395   0.060
  158   1HB   TYR  23           HB2      TYR  23  -8.208   1.776  -2.379
  159   2HB   TYR  23           HB1      TYR  23  -8.573   0.242  -1.581
  160    HD1  TYR  23           HD2      TYR  23 -11.129  -0.325  -1.317
  161    HD2  TYR  23           HD1      TYR  23  -9.547   2.472  -4.166
  162    HE1  TYR  23           HE2      TYR  23 -13.188  -0.550  -2.679
  163    HE2  TYR  23           HE1      TYR  23 -11.607   2.248  -5.529
  164    HH   TYR  23           HH       TYR  23 -13.906   1.580  -5.286
  165    H    LEU  24           HN       LEU  24  -7.093   0.666  -0.553
  166    HA   LEU  24           HA       LEU  24  -5.315   2.523   0.609
  167   1HB   LEU  24           HB2      LEU  24  -7.229   1.576   2.442
  168   2HB   LEU  24           HB1      LEU  24  -5.731   0.740   2.845
  169    HG   LEU  24           HG       LEU  24  -6.156   3.734   2.629
  170   1HD1  LEU  24          HD12      LEU  24  -5.682   1.776   4.861
  171   2HD1  LEU  24          HD11      LEU  24  -5.145   3.447   5.035
  172   3HD1  LEU  24          HD13      LEU  24  -6.851   3.093   4.768
  173   1HD2  LEU  24          HD22      LEU  24  -3.882   2.594   1.788
  174   2HD2  LEU  24          HD21      LEU  24  -3.875   4.093   2.715
  175   3HD2  LEU  24          HD23      LEU  24  -3.557   2.557   3.520
  176    H    CYS  25           HN       CYS  25  -3.804   0.797   2.276
  177    HA   CYS  25           HA       CYS  25  -3.205  -1.777   1.727
  178   1HB   CYS  25           HB2      CYS  25  -3.302  -1.573  -0.656
  179   2HB   CYS  25           HB1      CYS  25  -2.369  -0.077  -0.640
  180    H    VAL  26           HN       VAL  26  -0.837  -2.277   2.141
  181    HA   VAL  26           HA       VAL  26   0.480   0.094   3.408
  182    HB   VAL  26           HB       VAL  26   1.234  -2.680   4.220
  183   1HG1  VAL  26          HG11      VAL  26   1.526   0.032   5.155
  184   2HG1  VAL  26          HG13      VAL  26   0.723  -0.935   6.392
  185   3HG1  VAL  26          HG12      VAL  26   2.294  -1.433   5.764
  186   1HG2  VAL  26          HG22      VAL  26  -1.273  -2.679   4.103
  187   2HG2  VAL  26          HG21      VAL  26  -0.656  -2.861   5.746
  188   3HG2  VAL  26          HG23      VAL  26  -1.284  -1.304   5.207
  189    H    CYS  27           HN       CYS  27   2.982  -1.093   3.865
  190    HA   CYS  27           HA       CYS  27   4.018  -1.172   1.079
  191   1HB   CYS  27           HB2      CYS  27   4.975  -0.083   3.621
  192   2HB   CYS  27           HB1      CYS  27   6.202  -1.050   2.803
  193    H    ALA  28           HN       ALA  28   5.715  -2.482   3.880
  194    HA   ALA  28           HA       ALA  28   5.080  -5.239   3.406
  195   1HB   ALA  28           HB3      ALA  28   6.426  -4.591   1.324
  196   2HB   ALA  28           HB2      ALA  28   7.812  -4.426   2.404
  197   3HB   ALA  28           HB1      ALA  28   7.011  -5.988   2.228
  198    H    GLU  29           HN       GLU  29   7.993  -5.943   3.981
  199    HA   GLU  29           HA       GLU  29   7.807  -5.973   6.832
  200   1HB   GLU  29           HB2      GLU  29   9.269  -7.365   5.086
  201   2HB   GLU  29           HB1      GLU  29  10.472  -6.141   5.492
  202   1HG   GLU  29           HG2      GLU  29  10.073  -6.650   7.923
  203   2HG   GLU  29           HG1      GLU  29   9.035  -7.985   7.422
  204    H    GLY  30           HN       GLY  30   9.562  -3.874   4.563
  205   1HA   GLY  30           HA2      GLY  30   9.403  -1.528   6.033
  206   2HA   GLY  30           HA1      GLY  30  10.839  -2.339   6.664
  207    H    PHE  31           HN       PHE  31   9.380  -1.022   3.717
  208    HA   PHE  31           HA       PHE  31  12.115  -0.935   2.512
  209   1HB   PHE  31           HB2      PHE  31   9.419  -0.858   1.121
  210   2HB   PHE  31           HB1      PHE  31  10.996  -0.869   0.329
  211    HD1  PHE  31           HD2      PHE  31  12.192  -2.800   2.532
  212    HD2  PHE  31           HD1      PHE  31   8.741  -2.941  -0.021
  213    HE1  PHE  31           HE2      PHE  31  12.229  -5.276   2.618
  214    HE2  PHE  31           HE1      PHE  31   8.779  -5.418   0.065
  215    HZ   PHE  31           HZ       PHE  31  10.523  -6.586   1.385
  216    H    ALA  32           HN       ALA  32  10.798   0.953   0.475
  217    HA   ALA  32           HA       ALA  32  10.881   3.392   2.202
  218   1HB   ALA  32           HB1      ALA  32  11.832   3.038  -0.659
  219   2HB   ALA  32           HB3      ALA  32  11.817   4.569   0.218
  220   3HB   ALA  32           HB2      ALA  32  12.860   3.253   0.758
  221    HA   PRO  33           HA       PRO  33   6.645   2.843   0.407
  222   1HB   PRO  33           HB2      PRO  33   5.894   4.943   2.237
  223   2HB   PRO  33           HB1      PRO  33   5.387   3.249   2.251
  224   1HG   PRO  33           HG2      PRO  33   7.202   4.538   4.059
  225   2HG   PRO  33           HG1      PRO  33   6.739   2.832   4.029
  226   1HD   PRO  33           HD2      PRO  33   9.263   3.994   3.258
  227   2HD   PRO  33           HD1      PRO  33   8.800   2.281   3.252
  228    H    ILE  34           HN       ILE  34   6.862   3.867  -1.566
  229    HA   ILE  34           HA       ILE  34   7.965   6.473  -1.959
  230    HB   ILE  34           HB       ILE  34   6.583   6.324  -4.155
  231   1HG1  ILE  34          HG12      ILE  34   6.356   3.437  -3.851
  232   2HG1  ILE  34          HG11      ILE  34   5.339   4.289  -2.688
  233   1HG2  ILE  34          HG22      ILE  34   9.042   5.569  -3.615
  234   2HG2  ILE  34          HG21      ILE  34   8.370   3.943  -3.748
  235   3HG2  ILE  34          HG23      ILE  34   8.284   5.048  -5.120
  236   1HD1  ILE  34          HD13      ILE  34   5.374   5.121  -5.581
  237   2HD1  ILE  34          HD12      ILE  34   4.357   3.782  -5.046
  238   3HD1  ILE  34          HD11      ILE  34   4.123   5.394  -4.369
  239    HA   PRO  35           HA       PRO  35   4.566   8.759  -0.340
  240   1HB   PRO  35           HB2      PRO  35   5.493  11.191  -1.541
  241   2HB   PRO  35           HB1      PRO  35   5.658  10.688   0.147
  242   1HG   PRO  35           HG2      PRO  35   7.723  10.844  -1.855
  243   2HG   PRO  35           HG1      PRO  35   7.883  10.346  -0.165
  244   1HD   PRO  35           HD2      PRO  35   7.968   8.681  -2.523
  245   2HD   PRO  35           HD1      PRO  35   8.166   8.191  -0.828
  246    H    HIS  36           HN       HIS  36   5.609   8.720  -3.675
  247    HA   HIS  36           HA       HIS  36   3.586  10.220  -4.930
  248   1HB   HIS  36           HB2      HIS  36   4.529   7.582  -6.050
  249   2HB   HIS  36           HB1      HIS  36   4.125   9.066  -6.916
  250    HD1  HIS  36           HD1      HIS  36   6.926   7.586  -7.126
  251    HD2  HIS  36           HD2      HIS  36   6.118  10.902  -4.732
  252    HE1  HIS  36           HE1      HIS  36   9.150   8.719  -6.698
  253    H    GLU  37           HN       GLU  37   3.351   7.222  -3.210
  254    HA   GLU  37           HA       GLU  37   0.472   7.265  -3.344
  255   1HB   GLU  37           HB2      GLU  37   1.889   5.807  -5.426
  256   2HB   GLU  37           HB1      GLU  37   0.844   4.743  -4.486
  257   1HG   GLU  37           HG2      GLU  37   0.035   7.301  -5.895
  258   2HG   GLU  37           HG1      GLU  37  -0.463   5.662  -6.312
  259    HA   PRO  38           HA       PRO  38   1.530   4.403  -0.146
  260   1HB   PRO  38           HB2      PRO  38  -1.124   4.411   0.933
  261   2HB   PRO  38           HB1      PRO  38   0.264   5.366   1.469
  262   1HG   PRO  38           HG2      PRO  38  -2.072   6.291   0.065
  263   2HG   PRO  38           HG1      PRO  38  -0.683   7.241   0.610
  264   1HD   PRO  38           HD2      PRO  38  -1.355   6.472  -2.086
  265   2HD   PRO  38           HD1      PRO  38   0.022   7.447  -1.537
  266    H    HIS  39           HN       HIS  39   1.804   2.350  -0.990
  267    HA   HIS  39           HA       HIS  39   0.205   0.201  -0.493
  268   1HB   HIS  39           HB2      HIS  39  -1.012  -0.284  -2.609
  269   2HB   HIS  39           HB1      HIS  39  -1.632   1.161  -1.826
  270    HD1  HIS  39           HD1      HIS  39  -1.979   3.017  -3.456
  271    HD2  HIS  39           HD2      HIS  39   1.225   0.591  -4.553
  272    HE1  HIS  39           HE1      HIS  39  -1.069   3.967  -5.620
  273    H    ARG  40           HN       ARG  40   2.332   1.799  -2.699
  274    HA   ARG  40           HA       ARG  40   3.677  -0.811  -3.277
  275   1HB   ARG  40           HB2      ARG  40   2.765  -0.075  -5.366
  276   2HB   ARG  40           HB1      ARG  40   3.249   1.594  -5.067
  277   1HG   ARG  40           HG2      ARG  40   5.484   1.174  -5.540
  278   2HG   ARG  40           HG1      ARG  40   5.354  -0.538  -5.137
  279   1HD   ARG  40           HD2      ARG  40   5.543   0.099  -7.644
  280   2HD   ARG  40           HD1      ARG  40   4.300  -1.065  -7.181
  281    HE   ARG  40           HE       ARG  40   2.997   1.378  -7.040
  282   1HH1  ARG  40          HH21      ARG  40   4.789   2.413  -9.136
  283   2HH1  ARG  40          HH22      ARG  40   4.008   1.914 -10.599
  284   1HH2  ARG  40          HH11      ARG  40   2.008  -0.450  -9.037
  285   2HH2  ARG  40          HH12      ARG  40   2.434   0.292 -10.543
  286    H    CYS  41           HN       CYS  41   6.053  -0.624  -3.391
  287    HA   CYS  41           HA       CYS  41   7.220   1.947  -2.584
  288   1HB   CYS  41           HB2      CYS  41   8.183  -0.107  -0.750
  289   2HB   CYS  41           HB1      CYS  41   7.615   1.520  -0.401
  290    H    GLN  42           HN       GLN  42   9.658   0.954  -1.649
  291    HA   GLN  42           HA       GLN  42  10.675  -0.907  -3.714
  292   1HB   GLN  42           HB2      GLN  42  12.091   1.726  -3.341
  293   2HB   GLN  42           HB1      GLN  42  12.209   0.587  -4.683
  294   1HG   GLN  42           HG2      GLN  42   9.730   1.116  -5.127
  295   2HG   GLN  42           HG1      GLN  42   9.952   2.489  -4.042
  296   1HE2  GLN  42          HE22      GLN  42  10.942   4.268  -6.953
  297   2HE2  GLN  42          HE21      GLN  42   9.743   4.077  -5.767
  298    H    MET  43           HN       MET  43  11.842  -2.332  -2.539
  299    HA   MET  43           HA       MET  43  12.579  -2.270   0.098
  300   1HB   MET  43           HB2      MET  43  14.608  -3.698  -0.626
  301   2HB   MET  43           HB1      MET  43  13.003  -4.288  -1.058
  302   1HG   MET  43           HG2      MET  43  14.079  -2.465  -3.069
  303   2HG   MET  43           HG1      MET  43  15.114  -3.872  -2.823
  304   1HE   MET  43           HE3      MET  43  15.166  -4.993  -4.426
  305   2HE   MET  43           HE2      MET  43  14.088  -6.373  -4.622
  306   3HE   MET  43           HE1      MET  43  13.988  -5.019  -5.746
  307    H    PHE  44           HN       PHE  44  13.212  -0.186   0.759
  308    HA   PHE  44           HA       PHE  44  14.657   1.664   1.026
  309   1HB   PHE  44           HB2      PHE  44  16.073  -0.842   1.456
  310   2HB   PHE  44           HB1      PHE  44  17.170   0.434   0.928
  311    HD1  PHE  44           HD1      PHE  44  16.832   2.780   2.092
  312    HD2  PHE  44           HD2      PHE  44  15.478  -0.961   3.714
  313    HE1  PHE  44           HE1      PHE  44  16.747   3.791   4.353
  314    HE2  PHE  44           HE2      PHE  44  15.394   0.051   5.976
  315    HZ   PHE  44           HZ       PHE  44  16.028   2.427   6.297
   
  No H/Q in entry =         315
  Start of MODEL   12
    1   1H    GLU   1           HT1      GLU   1  -5.696  -0.775 -13.837
    2   2H    GLU   1           HT3      GLU   1  -4.008  -0.836 -13.992
    3   3H    GLU   1           HT2      GLU   1  -4.943  -0.098 -15.201
    4    HA   GLU   1           HA       GLU   1  -5.799  -2.115 -15.965
    5   1HB   GLU   1           HB2      GLU   1  -2.890  -1.982 -15.393
    6   2HB   GLU   1           HB1      GLU   1  -3.512  -3.568 -15.853
    7   1HG   GLU   1           HG2      GLU   1  -4.168  -2.851 -17.964
    8   2HG   GLU   1           HG1      GLU   1  -4.348  -1.173 -17.451
    9    HA   PRO   2           HA       PRO   2  -6.847  -4.723 -12.564
   10   1HB   PRO   2           HB2      PRO   2  -8.190  -6.575 -14.300
   11   2HB   PRO   2           HB1      PRO   2  -8.915  -5.367 -13.230
   12   1HG   PRO   2           HG2      PRO   2  -8.759  -5.308 -16.106
   13   2HG   PRO   2           HG1      PRO   2  -9.489  -4.108 -15.032
   14   1HD   PRO   2           HD2      PRO   2  -7.035  -3.880 -16.517
   15   2HD   PRO   2           HD1      PRO   2  -7.767  -2.683 -15.431
   16    H    VAL   3           HN       VAL   3  -4.591  -5.441 -12.354
   17    HA   VAL   3           HA       VAL   3  -4.269  -8.263 -13.026
   18    HB   VAL   3           HB       VAL   3  -1.937  -7.652 -14.096
   19   1HG1  VAL   3          HG13      VAL   3  -4.027  -8.764 -15.133
   20   2HG1  VAL   3          HG12      VAL   3  -4.383  -7.170 -15.798
   21   3HG1  VAL   3          HG11      VAL   3  -2.887  -7.996 -16.236
   22   1HG2  VAL   3          HG23      VAL   3  -2.306  -5.190 -13.661
   23   2HG2  VAL   3          HG22      VAL   3  -1.941  -5.579 -15.342
   24   3HG2  VAL   3          HG21      VAL   3  -3.602  -5.235 -14.857
   25    H    ASP   4           HN       ASP   4  -4.393  -7.575 -10.545
   26    HA   ASP   4           HA       ASP   4  -1.614  -7.739  -9.556
   27   1HB   ASP   4           HB2      ASP   4  -3.006  -5.274  -9.562
   28   2HB   ASP   4           HB1      ASP   4  -3.038  -5.857  -7.896
   29    HA   PRO   5           HA       PRO   5  -3.325 -10.723  -6.932
   30   1HB   PRO   5           HB2      PRO   5  -1.824  -9.840  -4.647
   31   2HB   PRO   5           HB1      PRO   5  -1.514 -11.242  -5.679
   32   1HG   PRO   5           HG2      PRO   5  -0.030  -8.777  -5.561
   33   2HG   PRO   5           HG1      PRO   5   0.280 -10.187  -6.584
   34   1HD   PRO   5           HD2      PRO   5  -0.755  -7.630  -7.385
   35   2HD   PRO   5           HD1      PRO   5  -0.474  -9.058  -8.402
   36    H    CYS   6           HN       CYS   6  -2.717  -7.587  -5.286
   37    HA   CYS   6           HA       CYS   6  -5.282  -7.893  -3.839
   38   1HB   CYS   6           HB2      CYS   6  -2.816  -6.775  -3.158
   39   2HB   CYS   6           HB1      CYS   6  -3.866  -5.379  -3.416
   40    H    PHE   7           HN       PHE   7  -5.648  -7.594  -6.569
   41    HA   PHE   7           HA       PHE   7  -5.912  -4.970  -7.566
   42   1HB   PHE   7           HB2      PHE   7  -6.418  -6.353  -9.294
   43   2HB   PHE   7           HB1      PHE   7  -6.951  -7.638  -8.212
   44    HD1  PHE   7           HD2      PHE   7  -9.285  -7.745  -7.435
   45    HD2  PHE   7           HD1      PHE   7  -7.985  -4.740 -10.215
   46    HE1  PHE   7           HE2      PHE   7 -11.648  -7.245  -7.996
   47    HE2  PHE   7           HE1      PHE   7 -10.350  -4.238 -10.776
   48    HZ   PHE   7           HZ       PHE   7 -12.181  -5.491  -9.667
   49    H    ARG   8           HN       ARG   8  -7.710  -6.579  -5.087
   50    HA   ARG   8           HA       ARG   8 -10.224  -5.407  -5.142
   51   1HB   ARG   8           HB2      ARG   8  -8.357  -5.961  -2.839
   52   2HB   ARG   8           HB1      ARG   8  -9.958  -5.273  -2.567
   53   1HG   ARG   8           HG2      ARG   8 -11.045  -7.167  -3.532
   54   2HG   ARG   8           HG1      ARG   8  -9.532  -7.783  -4.198
   55   1HD   ARG   8           HD2      ARG   8 -10.322  -8.962  -2.099
   56   2HD   ARG   8           HD1      ARG   8  -8.687  -8.305  -2.009
   57    HE   ARG   8           HE       ARG   8 -10.277  -6.266  -1.011
   58   1HH1  ARG   8          HH11      ARG   8  -9.022  -9.291  -0.120
   59   2HH1  ARG   8          HH12      ARG   8  -9.758  -9.312   1.448
   60   1HH2  ARG   8          HH21      ARG   8 -11.594  -6.419   0.915
   61   2HH2  ARG   8          HH22      ARG   8 -11.216  -7.686   2.034
   62    H    ALA   9           HN       ALA   9  -7.160  -3.858  -4.297
   63    HA   ALA   9           HA       ALA   9  -8.430  -1.230  -4.693
   64   1HB   ALA   9           HB2      ALA   9  -7.147  -2.042  -2.068
   65   2HB   ALA   9           HB1      ALA   9  -7.534  -0.377  -2.507
   66   3HB   ALA   9           HB3      ALA   9  -8.826  -1.563  -2.318
   67    H    ASN  10           HN       ASN  10  -6.334  -2.857  -6.003
   68    HA   ASN  10           HA       ASN  10  -4.175  -2.571  -6.882
   69   1HB   ASN  10           HB2      ASN  10  -4.317   0.318  -6.060
   70   2HB   ASN  10           HB1      ASN  10  -3.666  -0.386  -7.542
   71   1HD2  ASN  10          HD22      ASN  10  -7.530   0.757  -7.440
   72   2HD2  ASN  10          HD21      ASN  10  -6.447   1.097  -6.177
   73    H    CYS  11           HN       CYS  11  -2.958  -3.732  -5.337
   74    HA   CYS  11           HA       CYS  11  -1.382  -2.026  -3.499
   75   1HB   CYS  11           HB2      CYS  11  -2.484  -4.601  -2.414
   76   2HB   CYS  11           HB1      CYS  11  -1.910  -3.180  -1.539
   77    H    GLU  12           HN       GLU  12   0.138  -3.878  -2.249
   78    HA   GLU  12           HA       GLU  12   0.990  -5.998  -4.075
   79   1HB   GLU  12           HB2      GLU  12   2.000  -3.775  -4.936
   80   2HB   GLU  12           HB1      GLU  12   3.014  -3.835  -3.493
   81   1HG   GLU  12           HG2      GLU  12   4.361  -4.979  -4.996
   82   2HG   GLU  12           HG1      GLU  12   3.453  -6.319  -4.296
   83    H    TYR  13           HN       TYR  13   0.184  -5.465  -1.213
   84    HA   TYR  13           HA       TYR  13   1.862  -7.359   0.070
   85   1HB   TYR  13           HB2      TYR  13   3.434  -5.311  -0.189
   86   2HB   TYR  13           HB1      TYR  13   2.450  -4.571   1.072
   87    HD1  TYR  13           HD1      TYR  13   4.044  -7.903   0.369
   88    HD2  TYR  13           HD2      TYR  13   3.217  -4.832   3.256
   89    HE1  TYR  13           HE1      TYR  13   5.303  -9.173   2.085
   90    HE2  TYR  13           HE2      TYR  13   4.475  -6.103   4.972
   91    HH   TYR  13           HH       TYR  13   5.281  -9.305   4.659
   92    H    GLN  14           HN       GLN  14   1.501  -5.165   2.510
   93    HA   GLN  14           HA       GLN  14  -0.791  -6.440   3.614
   94   1HB   GLN  14           HB2      GLN  14   1.085  -4.582   4.499
   95   2HB   GLN  14           HB1      GLN  14  -0.432  -3.681   4.515
   96   1HG   GLN  14           HG2      GLN  14  -0.265  -4.747   6.654
   97   2HG   GLN  14           HG1      GLN  14  -1.460  -5.662   5.734
   98   1HE2  GLN  14          HE22      GLN  14   1.506  -7.733   7.243
   99   2HE2  GLN  14          HE21      GLN  14   0.838  -6.308   7.878
  100    H    CYS  15           HN       CYS  15  -2.955  -6.054   3.326
  101    HA   CYS  15           HA       CYS  15  -3.686  -3.663   1.681
  102   1HB   CYS  15           HB2      CYS  15  -4.761  -6.489   1.605
  103   2HB   CYS  15           HB1      CYS  15  -5.609  -5.129   0.869
  104    H    GLN  16           HN       GLN  16  -4.886  -2.273   2.847
  105    HA   GLN  16           HA       GLN  16  -6.826  -3.393   4.825
  106   1HB   GLN  16           HB2      GLN  16  -5.454  -0.751   5.275
  107   2HB   GLN  16           HB1      GLN  16  -6.223  -1.815   6.454
  108   1HG   GLN  16           HG2      GLN  16  -4.396  -3.517   5.900
  109   2HG   GLN  16           HG1      GLN  16  -3.572  -2.207   5.054
  110   1HE2  GLN  16          HE22      GLN  16  -3.568  -2.299   9.123
  111   2HE2  GLN  16          HE21      GLN  16  -4.429  -3.455   8.227
  112    HA   PRO  17           HA       PRO  17  -8.490  -0.447   1.555
  113   1HB   PRO  17           HB2      PRO  17 -10.619  -2.326   1.105
  114   2HB   PRO  17           HB1      PRO  17  -9.369  -1.804  -0.033
  115   1HG   PRO  17           HG2      PRO  17  -9.589  -4.352   1.291
  116   2HG   PRO  17           HG1      PRO  17  -8.339  -3.820   0.158
  117   1HD   PRO  17           HD2      PRO  17  -8.094  -4.201   3.001
  118   2HD   PRO  17           HD1      PRO  17  -6.846  -3.661   1.862
  119    H    LEU  18           HN       LEU  18  -9.181   0.943   3.235
  120    HA   LEU  18           HA       LEU  18 -11.864   1.175   3.834
  121   1HB   LEU  18           HB2      LEU  18 -11.864   0.321   6.266
  122   2HB   LEU  18           HB1      LEU  18 -12.001  -0.885   4.986
  123    HG   LEU  18           HG       LEU  18  -9.238  -0.490   5.370
  124   1HD1  LEU  18          HD12      LEU  18 -10.569   0.279   7.714
  125   2HD1  LEU  18          HD11      LEU  18 -10.023  -1.369   8.024
  126   3HD1  LEU  18          HD13      LEU  18  -8.859  -0.127   7.561
  127   1HD2  LEU  18          HD21      LEU  18 -11.267  -2.617   5.751
  128   2HD2  LEU  18          HD23      LEU  18  -9.734  -2.668   4.882
  129   3HD2  LEU  18          HD22      LEU  18  -9.758  -2.843   6.636
  130    H    ASN  19           HN       ASN  19 -11.101   3.311   3.661
  131    HA   ASN  19           HA       ASN  19  -9.695   4.327   6.100
  132   1HB   ASN  19           HB2      ASN  19  -8.667   6.044   4.751
  133   2HB   ASN  19           HB1      ASN  19  -8.387   4.503   3.934
  134   1HD2  ASN  19          HD22      ASN  19  -9.964   7.257   1.698
  135   2HD2  ASN  19          HD21      ASN  19  -8.810   7.440   2.929
  136    H    GLN  20           HN       GLN  20 -12.297   4.132   6.462
  137    HA   GLN  20           HA       GLN  20 -14.039   5.531   7.238
  138   1HB   GLN  20           HB2      GLN  20 -12.183   7.374   7.094
  139   2HB   GLN  20           HB1      GLN  20 -12.995   7.821   5.593
  140   1HG   GLN  20           HG2      GLN  20 -14.748   8.734   6.694
  141   2HG   GLN  20           HG1      GLN  20 -14.869   7.362   7.794
  142   1HE2  GLN  20          HE22      GLN  20 -12.537  10.575   8.857
  143   2HE2  GLN  20          HE21      GLN  20 -12.955  10.351   7.227
  144    H    THR  21           HN       THR  21 -13.045   5.905   3.826
  145    HA   THR  21           HA       THR  21 -15.709   5.034   2.982
  146    HB   THR  21           HB       THR  21 -15.373   7.401   1.488
  147    HG1  THR  21           HG1      THR  21 -14.014   8.187   3.091
  148   1HG2  THR  21          HG23      THR  21 -17.273   6.191   3.371
  149   2HG2  THR  21          HG22      THR  21 -17.332   7.954   3.348
  150   3HG2  THR  21          HG21      THR  21 -17.577   7.043   1.858
  151    H    SER  22           HN       SER  22 -12.832   4.268   2.627
  152    HA   SER  22           HA       SER  22 -12.976   3.725  -0.225
  153   1HB   SER  22           HB2      SER  22 -10.447   5.129   0.344
  154   2HB   SER  22           HB1      SER  22 -11.484   5.212  -1.079
  155    HG   SER  22           HG       SER  22 -11.442   7.169   0.151
  156    H    TYR  23           HN       TYR  23  -9.988   3.448  -0.337
  157    HA   TYR  23           HA       TYR  23  -9.758   1.071   1.433
  158   1HB   TYR  23           HB2      TYR  23  -8.102   1.431  -1.044
  159   2HB   TYR  23           HB1      TYR  23  -8.624  -0.063  -0.262
  160    HD1  TYR  23           HD1      TYR  23 -11.392  -0.076  -0.010
  161    HD2  TYR  23           HD2      TYR  23  -9.087   1.795  -3.114
  162    HE1  TYR  23           HE1      TYR  23 -13.348  -0.187  -1.530
  163    HE2  TYR  23           HE2      TYR  23 -11.043   1.683  -4.634
  164    HH   TYR  23           HH       TYR  23 -13.145   1.043  -4.875
  165    H    LEU  24           HN       LEU  24  -7.056   0.651   1.108
  166    HA   LEU  24           HA       LEU  24  -5.333   2.864   1.399
  167   1HB   LEU  24           HB2      LEU  24  -6.791   3.427   3.334
  168   2HB   LEU  24           HB1      LEU  24  -6.414   1.861   4.050
  169    HG   LEU  24           HG       LEU  24  -4.006   2.468   4.058
  170   1HD1  LEU  24          HD13      LEU  24  -5.104   4.792   2.580
  171   2HD1  LEU  24          HD12      LEU  24  -3.863   5.167   3.777
  172   3HD1  LEU  24          HD11      LEU  24  -3.515   4.037   2.468
  173   1HD2  LEU  24          HD21      LEU  24  -6.110   3.626   5.645
  174   2HD2  LEU  24          HD23      LEU  24  -4.478   3.181   6.144
  175   3HD2  LEU  24          HD22      LEU  24  -4.794   4.790   5.495
  176    H    CYS  25           HN       CYS  25  -4.133   1.142   0.276
  177    HA   CYS  25           HA       CYS  25  -3.325  -1.180   1.929
  178   1HB   CYS  25           HB2      CYS  25  -2.891  -0.405  -0.959
  179   2HB   CYS  25           HB1      CYS  25  -2.013  -1.745  -0.215
  180    H    VAL  26           HN       VAL  26  -0.984  -1.667   2.160
  181    HA   VAL  26           HA       VAL  26   0.618   0.856   2.341
  182    HB   VAL  26           HB       VAL  26   1.530  -1.494   3.891
  183   1HG1  VAL  26          HG11      VAL  26   1.539   1.436   3.990
  184   2HG1  VAL  26          HG13      VAL  26   1.232   0.692   5.559
  185   3HG1  VAL  26          HG12      VAL  26   2.694   0.284   4.661
  186   1HG2  VAL  26          HG23      VAL  26  -1.070  -0.065   4.532
  187   2HG2  VAL  26          HG22      VAL  26  -0.854  -1.793   4.252
  188   3HG2  VAL  26          HG21      VAL  26  -0.174  -1.042   5.696
  189    H    CYS  27           HN       CYS  27   3.024  -0.820   2.938
  190    HA   CYS  27           HA       CYS  27   3.458  -2.049   0.250
  191   1HB   CYS  27           HB2      CYS  27   5.357  -0.189   1.704
  192   2HB   CYS  27           HB1      CYS  27   5.702  -1.022   0.190
  193    H    ALA  28           HN       ALA  28   5.167  -1.544   3.370
  194    HA   ALA  28           HA       ALA  28   5.176  -4.319   4.061
  195   1HB   ALA  28           HB2      ALA  28   6.848  -3.989   2.000
  196   2HB   ALA  28           HB1      ALA  28   7.938  -3.477   3.289
  197   3HB   ALA  28           HB3      ALA  28   7.227  -5.089   3.325
  198    H    GLU  29           HN       GLU  29   8.046  -3.920   5.135
  199    HA   GLU  29           HA       GLU  29   7.592  -1.708   7.047
  200   1HB   GLU  29           HB2      GLU  29   8.211  -3.328   8.937
  201   2HB   GLU  29           HB1      GLU  29   6.579  -3.473   8.282
  202   1HG   GLU  29           HG2      GLU  29   7.587  -5.233   6.678
  203   2HG   GLU  29           HG1      GLU  29   8.961  -5.256   7.783
  204    H    GLY  30           HN       GLY  30   9.445  -0.632   6.437
  205   1HA   GLY  30           HA2      GLY  30  11.801  -0.298   6.936
  206   2HA   GLY  30           HA1      GLY  30  12.011  -2.053   6.941
  207    H    PHE  31           HN       PHE  31  10.107  -0.524   4.458
  208    HA   PHE  31           HA       PHE  31  12.120  -1.385   2.456
  209   1HB   PHE  31           HB2      PHE  31  10.210  -1.086   0.860
  210   2HB   PHE  31           HB1      PHE  31   9.881  -2.245   2.146
  211    HD1  PHE  31           HD1      PHE  31   9.140   1.132   0.873
  212    HD2  PHE  31           HD2      PHE  31   8.329  -1.769   3.927
  213    HE1  PHE  31           HE1      PHE  31   7.177   2.440   1.594
  214    HE2  PHE  31           HE2      PHE  31   6.362  -0.464   4.649
  215    HZ   PHE  31           HZ       PHE  31   5.777   1.652   3.486
  216    H    ALA  32           HN       ALA  32  10.849   0.510   0.490
  217    HA   ALA  32           HA       ALA  32  11.946   3.089   1.516
  218   1HB   ALA  32           HB3      ALA  32  13.212   1.501  -0.377
  219   2HB   ALA  32           HB2      ALA  32  12.322   2.664  -1.360
  220   3HB   ALA  32           HB1      ALA  32  13.475   3.231  -0.152
  221    HA   PRO  33           HA       PRO  33   7.587   3.536   0.157
  222   1HB   PRO  33           HB2      PRO  33   7.705   6.159   1.333
  223   2HB   PRO  33           HB1      PRO  33   6.780   4.755   1.883
  224   1HG   PRO  33           HG2      PRO  33   9.129   5.885   3.093
  225   2HG   PRO  33           HG1      PRO  33   8.217   4.463   3.618
  226   1HD   PRO  33           HD2      PRO  33  10.815   4.537   2.369
  227   2HD   PRO  33           HD1      PRO  33   9.904   3.115   2.916
  228    H    ILE  34           HN       ILE  34   7.045   4.441  -1.772
  229    HA   ILE  34           HA       ILE  34   9.026   6.030  -3.222
  230    HB   ILE  34           HB       ILE  34   6.236   5.683  -4.253
  231   1HG1  ILE  34          HG12      ILE  34   6.522   3.511  -3.270
  232   2HG1  ILE  34          HG11      ILE  34   6.931   3.330  -4.977
  233   1HG2  ILE  34          HG22      ILE  34   9.051   5.677  -5.304
  234   2HG2  ILE  34          HG21      ILE  34   7.770   4.910  -6.243
  235   3HG2  ILE  34          HG23      ILE  34   7.665   6.623  -5.843
  236   1HD1  ILE  34          HD12      ILE  34   9.355   4.041  -3.936
  237   2HD1  ILE  34          HD11      ILE  34   8.667   3.120  -2.597
  238   3HD1  ILE  34          HD13      ILE  34   8.838   2.374  -4.186
  239    HA   PRO  35           HA       PRO  35   7.200   9.859  -2.252
  240   1HB   PRO  35           HB2      PRO  35   7.786  11.115  -4.797
  241   2HB   PRO  35           HB1      PRO  35   8.624  11.304  -3.250
  242   1HG   PRO  35           HG2      PRO  35   9.552   9.885  -5.551
  243   2HG   PRO  35           HG1      PRO  35  10.328   9.982  -3.965
  244   1HD   PRO  35           HD2      PRO  35   8.998   7.716  -5.150
  245   2HD   PRO  35           HD1      PRO  35   9.802   7.808  -3.572
  246    H    HIS  36           HN       HIS  36   5.744   7.950  -4.527
  247    HA   HIS  36           HA       HIS  36   3.386   9.724  -4.564
  248   1HB   HIS  36           HB2      HIS  36   3.070   9.391  -7.025
  249   2HB   HIS  36           HB1      HIS  36   4.487  10.367  -6.629
  250    HD1  HIS  36           HD1      HIS  36   3.648   7.852  -8.893
  251    HD2  HIS  36           HD2      HIS  36   6.812   8.269  -6.214
  252    HE1  HIS  36           HE1      HIS  36   5.492   6.326  -9.723
  253    H    GLU  37           HN       GLU  37   4.464   6.874  -3.714
  254    HA   GLU  37           HA       GLU  37   1.892   5.542  -4.387
  255   1HB   GLU  37           HB2      GLU  37   4.335   3.832  -4.446
  256   2HB   GLU  37           HB1      GLU  37   2.829   3.669  -5.347
  257   1HG   GLU  37           HG2      GLU  37   3.461   5.568  -6.779
  258   2HG   GLU  37           HG1      GLU  37   4.959   5.765  -5.868
  259    HA   PRO  38           HA       PRO  38   2.749   4.684  -0.108
  260   1HB   PRO  38           HB2      PRO  38  -0.058   4.685   0.482
  261   2HB   PRO  38           HB1      PRO  38   1.132   5.934   0.873
  262   1HG   PRO  38           HG2      PRO  38  -0.951   6.039  -1.120
  263   2HG   PRO  38           HG1      PRO  38   0.224   7.294  -0.704
  264   1HD   PRO  38           HD2      PRO  38   0.161   5.659  -3.069
  265   2HD   PRO  38           HD1      PRO  38   1.354   6.900  -2.634
  266    H    HIS  39           HN       HIS  39   0.286   3.145  -2.125
  267    HA   HIS  39           HA       HIS  39   0.125   0.763  -0.423
  268   1HB   HIS  39           HB2      HIS  39  -1.298  -0.117  -2.267
  269   2HB   HIS  39           HB1      HIS  39  -1.835   1.474  -1.724
  270    HD1  HIS  39           HD1      HIS  39  -1.994   3.255  -3.481
  271    HD2  HIS  39           HD2      HIS  39   0.407   0.076  -4.709
  272    HE1  HIS  39           HE1      HIS  39  -1.359   3.724  -5.888
  273    H    ARG  40           HN       ARG  40   2.333   1.938  -2.658
  274    HA   ARG  40           HA       ARG  40   3.480  -0.783  -3.022
  275   1HB   ARG  40           HB2      ARG  40   2.322   0.824  -5.092
  276   2HB   ARG  40           HB1      ARG  40   4.066   0.769  -5.346
  277   1HG   ARG  40           HG2      ARG  40   3.950  -1.734  -5.071
  278   2HG   ARG  40           HG1      ARG  40   2.191  -1.592  -5.054
  279   1HD   ARG  40           HD2      ARG  40   3.879  -0.459  -7.293
  280   2HD   ARG  40           HD1      ARG  40   3.254  -2.110  -7.325
  281    HE   ARG  40           HE       ARG  40   1.012  -0.573  -6.798
  282   1HH1  ARG  40          HH11      ARG  40   2.063   1.707  -8.234
  283   2HH1  ARG  40          HH12      ARG  40   1.709   1.361  -9.893
  284   1HH2  ARG  40          HH21      ARG  40   1.175  -2.022  -9.349
  285   2HH2  ARG  40          HH22      ARG  40   1.206  -0.750 -10.524
  286    H    CYS  41           HN       CYS  41   5.592  -0.751  -2.391
  287    HA   CYS  41           HA       CYS  41   7.153   1.743  -2.763
  288   1HB   CYS  41           HB2      CYS  41   7.058   0.275  -0.116
  289   2HB   CYS  41           HB1      CYS  41   7.925   1.773  -0.474
  290    H    GLN  42           HN       GLN  42   9.509   1.341  -2.484
  291    HA   GLN  42           HA       GLN  42  10.280  -1.118  -3.785
  292   1HB   GLN  42           HB2      GLN  42  12.201   0.709  -2.351
  293   2HB   GLN  42           HB1      GLN  42  12.464  -0.231  -3.820
  294   1HG   GLN  42           HG2      GLN  42  10.391   1.324  -4.620
  295   2HG   GLN  42           HG1      GLN  42  11.174   2.417  -3.477
  296   1HE2  GLN  42          HE22      GLN  42  12.885   3.025  -6.688
  297   2HE2  GLN  42          HE21      GLN  42  11.359   3.324  -6.007
  298    H    MET  43           HN       MET  43   9.465  -2.709  -2.255
  299    HA   MET  43           HA       MET  43  10.089  -2.907   0.460
  300   1HB   MET  43           HB2      MET  43   9.782  -5.343   0.205
  301   2HB   MET  43           HB1      MET  43   8.534  -4.434  -0.646
  302   1HG   MET  43           HG2      MET  43  10.882  -4.918  -2.321
  303   2HG   MET  43           HG1      MET  43  10.143  -6.416  -1.758
  304   1HE   MET  43           HE1      MET  43   9.822  -7.163  -3.734
  305   2HE   MET  43           HE3      MET  43   8.259  -7.057  -4.556
  306   3HE   MET  43           HE2      MET  43   9.623  -6.098  -5.124
  307    H    PHE  44           HN       PHE  44  12.182  -2.125   0.782
  308    HA   PHE  44           HA       PHE  44  14.551  -3.082  -0.443
  309   1HB   PHE  44           HB2      PHE  44  13.992  -1.139   1.361
  310   2HB   PHE  44           HB1      PHE  44  14.686  -2.356   2.434
  311    HD1  PHE  44           HD1      PHE  44  15.308  -0.320  -0.609
  312    HD2  PHE  44           HD2      PHE  44  17.026  -2.879   2.383
  313    HE1  PHE  44           HE1      PHE  44  17.580   0.284  -1.398
  314    HE2  PHE  44           HE2      PHE  44  19.299  -2.274   1.595
  315    HZ   PHE  44           HZ       PHE  44  19.576  -0.694  -0.296
   
  No H/Q in entry =         315
   
  No H/Q in entry =         315