*HEADER    MEMBRANE PROTEIN                        22-DEC-06   2ODC              
*TITLE     LEM-DOMAIN OF THE NUCLEAR ENVELOPE PROTEIN EMERIN                     
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: EMERIN;                                                    
*COMPND   3 CHAIN: I;                                                            
*COMPND   4 FRAGMENT: RESIDUES 2-47;                                             
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   4 CELLULAR_LOCATION: NUCLEUS;                                          
*SOURCE   5 GENE: EMD, EDMD, STA;                                                
*SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   7 EXPRESSION_SYSTEM_COMMON: BACTERIA                                   
*KEYWDS    INNER NUCLEAR MEMBRANE PROTEIN, LEM-DOMAIN MULTIDIMENSIONAL           
*KEYWDS   2 NMR DIPOLAR COUPLINGS                                                
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    G.M.CLORE, M.CAI                                                      
*REVDAT   1   13-MAR-07 2ODC    0                                                


EXPERIMENTAL RESTRAINTSFOR STRUCTURE OF LEM-DOMAIN OF EMERIN
HEADER    MEMBRANE PROTEIN                        
TITLE     LEM-DOMAIN OF THE NUCLEAR ENVELOPE PROTEIN EMERIN            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: EMERIN;                                                      
COMPND   3 CHAIN: ;                                                            
COMPND   4 FRAGMENT: RESIDUES 1-47
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 CELLULAR_LOCATION: NUCLEUS;                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_COMMON: BACTERIA                                   
KEYWDS    INNER NUCLEAR MEMBRANE PROTEIN, LEM-DOMAIN
KEYWDS   2 MULTIDIMENSIONAL NMR DIPOLAR COUPLINGS                
EXPDTA    NMR                                                                   
AUTHOR    G.M CLORE,M.CAI                                                       
JRNL        AUTH   M.CAI,Y.HUANG,J.Y.SUH,J.M.LOUIS,
JRNL        AUTH 2 R.GHIRLANDO,R.CRAIGIE,G.M.CLORE                                                    
JRNL        TITL   SOLUTION NMR STRUCTURE OF THE 
JRNL        TITL 2 BARRIER-TO-AUTOINTEGRATION FACTOR/
JRNL        TITL 3 EMERIN COMPLEX
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR NIH VERSION (AVAILABLE TO ACADEMIC            
REMARK   3                 USERS BY ANONYMOUS FTP AT                            
REMARK   3                 PORTAL.NIDDK.NIH.GOV IN PUB/CLORE/XPLOR_             
REMARK   3                 NIH OR AT HTTP://NMR.CIT.NIH.GOV)                    
REMARK   3   AUTHORS     : SCHWIETERS, KUSZEWSKI, CLORE
REMAKS   3            (PROGR. NUCL. MAGN. RESON. SPECTR 48, 47-62 (2006)
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE STRUCTURES WERE CALCULATED            
REMARK   3  BY SIMULATED ANNEALING IN TORSION ANGLE SPACE.
REMARK   3  THE TARGET FUNCTION COMPRISES TERMS FOR THE           
REMARK   3  THE NOE RESTRAINTS, TORSION ANGLE RESTRAINTS,               
REMARK   3  CARBON CHEMICAL SHIFT RESTRAINTS, THE 
REMARK   3  DIPOLAR COUPLING RESTRAINTS, 
REMARK   3  THE RADIUS OF GYRATION, A QUARTIC 
REMARK   3  VAN DER WAALS REPULSION TERM, A MULTIDIMENSIONAL
REMARK   3  TORSION ANGLE DATABASE POTENTIAL OF MEAN
REMARK   3  FORCE, AND A MULTIDIMENSIONAL HYDROGEN BONDING
REMAK    3  DATABASE POTENTIAL OF MEAN FORCE
REMARK   4                                                                      
REMARK   4 xxx COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
REMARK   7                                                                      
REMARK   7 IN THIS ENTRY THE LAST COLUMN REPRESENTS THE AVERAGE                 
REMARK   7 RMS DIFFERENCE BETWEEN THE INDIVIDUAL SIMULATED                      
REMARK   7 ANNEALING STRUCTURES AND THE MEAN COORDINATE                         
REMARK   7 POSITIONS. 
REMARK   7                                                                      
REMARK   7                                                                      
REMARK   7 STRUCTURAL STATISTICS:                                               
REMARK   7 ---------------------------------------------------------            
REMARK   7 DEVIATIONS FROM IDEALIZED GEOMETRY:                                  
REMARK   7 BONDS                         0.004 A
REMARK   7 ANGLES                        0.39 DEG
REMARK   7 IMPROPERS                     0.58 DEG
REMARK   7 RMS DEVIATIONS FROM EXPT RESTRAINTS
REMARK   7 NOES (489)                    0.016 A 
REMARK   7 TORSION ANGLES (129)          0.32 DEG
REMARK   7 13C CA CHEMICAL SHIFTS (47)   1.27 PPM
REMARK   7 13C CB CHEMICAL SHIFTS (45)   0.70 PPM
REMARK   7                                                                      
REMARK   7 DIPOLAR COUPLING R-FACTORS (CLORE AND GARRETT (1999)                 
REMARK   7   J. AM. CHEM. SOC. 121, 9008-9012):                                 
REMARK   7 1DNH   (38)                   2.3% 
REMARK   7 1DNC'  (36)                  11.5%
REMARK   7 2DHNC' (36)                  12.8%
REMARK   7 % RESIDUES IN MOST FAVORABLE                                         
REMARK   7 REGION OF RAMACHADRAN MAP    99.5%
REMARK   7 COORDINATE PRECISION (RESIDUES 2-46): 
REMARK   7       BACKBONE:        0.20(+/-0.06) A
REMARK   7       ALL HEAVY ATOMS: 0.87(+/-0.09) A


!NOE restraints

!Intraresidue
assign (resid 3 and name HA)(resid 3 and name HN) 2.5 0.7 3.5
assign (resid 4 and name HD#)(resid 4 and name HN) 2.5 0.7 3.5
assign (resid 19 and name HD#)(resid 19 and name HN) 2.5 0.7 3.5
assign (resid 19 and name HE#)(resid 19 and name HN) 2.5 0.7 3.5
assign (resid 19 and name HA)(resid 19 and name HD#) 2.5 0.7 3.5
assign (resid 34 and name HD#)(resid 34 and name HB#) 2.5 0.7 3.5
assign (resid 34 and name HD#)(resid 34 and name HN) 2.5 0.7 3.5
assign (resid 39 and name HD#)(resid 39 and name HN) 2.5 0.7 3.5
assign (resid 41 and name HD#)(resid 41 and name HN) 2.5 0.7 3.5


!Sequential

assign (resid 4 and name HN)(resid 5 and name HN) 2.5 0.7 0.4
assign (resid 5 and name HN)(resid 6 and name HN) 2.5 0.7 0.4
assign (resid 6 and name HN)(resid 7 and name HN) 2.5 0.7 0.4
assign (resid 7 and name HN)(resid 8 and name HN) 2.5 0.7 2.5
assign (resid 11 and name HN)(resid 12 and name HN) 2.5 0.7 0.4
assign (resid 12 and name HN)(resid 13 and name HN) 2.5 0.7 0.4
assign (resid 14 and name HN)(resid 15 and name HN) 2.5 0.7 0.4
assign (resid 15 and name HN)(resid 16 and name HN) 2.5 0.7 0.4
assign (resid 17 and name HN)(resid 18 and name HN) 2.5 0.7 0.4
assign (resid 18 and name HN)(resid 19 and name HN) 2.5 0.7 0.4
assign (resid 19 and name HN)(resid 20 and name HN) 2.5 0.7 0.4
assign (resid 20 and name HN)(resid 21 and name HN) 2.5 0.7 0.4
assign (resid 26 and name HN)(resid 27 and name HN) 2.5 0.7 2.5
assign (resid 26 and name HA)(resid 27 and name HN) 2.5 0.7 0.4
assign (resid 27 and name HA)(resid 28 and name HN) 2.5 0.7 0.4
assign (resid 31 and name HN)(resid 32 and name HN) 2.5 0.7 2.5
assign (resid 32 and name HN)(resid 33 and name HN) 2.5 0.7 1.0
assign (resid 34 and name HN)(resid 35 and name HN) 2.5 0.7 0.4
assign (resid 35 and name HN)(resid 36 and name HN) 2.5 0.7 0.4
assign (resid 37 and name HN)(resid 38 and name HN) 2.5 0.7 0.4
assign (resid 39 and name HN)(resid 40 and name HN) 2.5 0.7 1.0
assign (resid 40 and name HN)(resid 41 and name HN) 2.5 0.7 0.4
assign (resid 41 and name HN)(resid 42 and name HN) 2.5 0.7 0.4
assign (resid 42 and name HN)(resid 43 and name HN) 2.5 0.7 0.4
assign (resid 43 and name HN)(resid 44 and name HN) 2.5 0.7 0.4
assign (resid 44 and name HN)(resid 45 and name HN) 2.5 0.7 1.0
assign (resid 3 and name HB#)(resid 4 and name HD#) 2.5 0.7 3.5
assign (resid 3 and name HB#)(resid 4 and name HE#) 2.5 0.7 3.5
assign (resid 4 and name HB#)(resid 5 and name HB#) 2.5 0.7 4.0
assign (resid 4 and name HB#)(resid 5 and name HN) 2.5 0.7 3.5
assign (resid 4 and name HA)(resid 5 and name HN) 2.5 0.7 3.5
assign (resid 4 and name HB#)(resid 5 and name HA) 2.5 0.7 3.5
assign (resid 5 and name HB#)(resid 6 and name HA) 2.5 0.7 4.0
assign (resid 5 and name HB#)(resid 6 and name HN) 2.5 0.7 4.0
assign (resid 5 and name HA)(resid 6 and name HN) 2.5 0.7 3.5
assign (resid 6 and name HN)(resid 7 and name HD*) 2.5 0.7 4.0
assign (resid 6 and name HB#)(resid 7 and name HD*) 2.5 0.7 4.0
assign (resid 6 and name HN)(resid 7 and name HB#) 2.5 0.7 3.5
assign (resid 6 and name HB#)(resid 7 and name HN) 2.5 0.7 3.5
assign (resid 6 and name HA)(resid 7 and name HN) 2.5 0.7 3.5
assign (resid 7 and name HD*)(resid 8 and name HN) 2.5 0.7 4.0
assign (resid 7 and name HB#)(resid 8 and name HN) 2.5 0.7 3.5
assign (resid 7 and name HA)(resid 8 and name HN) 2.5 0.7 3.5
assign (resid 8 and name HA)(resid 9 and name HN) 2.5 0.7 3.5
assign (resid 9 and name HB#)(resid 10 and name HA) 2.5 0.7 3.5
assign (resid 9 and name HB#)(resid 10 and name HG2#) 2.5 0.7 4.0
assign (resid 10 and name HB)(resid 11 and name HB#) 2.5 0.7 3.5
assign (resid 10 and name HB)(resid 11 and name HN) 2.5 0.7 3.5
assign (resid 10 and name HA)(resid 11 and name HN) 2.5 0.7 3.5
assign (resid 10 and name HG2#)(resid 11 and name HN) 2.5 0.7 4.0
assign (resid 10 and name HG2#)(resid 11 and name HA) 2.5 0.7 4.0
assign (resid 11 and name HB#)(resid 12 and name HN) 2.5 0.7 3.5
assign (resid 11 and name HA)(resid 12 and name HN) 2.5 0.7 3.5
assign (resid 11 and name HG#)(resid 12 and name HN) 2.5 0.7 3.5
assign (resid 12 and name HG)(resid 13 and name HN) 2.5 0.7 3.5
assign (resid 12 and name HD*)(resid 13 and name HN) 2.5 0.7 4.0
assign (resid 12 and name HB#)(resid 13 and name HN) 2.5 0.7 3.5
assign (resid 12 and name HA)(resid 13 and name HN) 2.5 0.7 3.5
assign (resid 14 and name HB)(resid 15 and name HN) 2.5 0.7 3.5
assign (resid 14 and name HA)(resid 15 and name HN) 2.5 0.7 3.5
assign (resid 14 and name HG2#)(resid 15 and name HN) 2.5 0.7 4.0
assign (resid 15 and name HG)(resid 16 and name HN) 2.5 0.7 3.5
assign (resid 15 and name HB#)(resid 16 and name HN) 2.5 0.7 3.5
assign (resid 15 and name HA)(resid 16 and name HN) 2.5 0.7 3.5
assign (resid 16 and name HB#)(resid 17 and name HG#) 2.5 0.7 3.5
assign (resid 17 and name HB#)(resid 18 and name HN) 2.5 0.7 3.5
assign (resid 17 and name HG#)(resid 18 and name HN) 2.5 0.7 3.5
assign (resid 17 and name HD#)(resid 18 and name HN) 2.5 0.7 3.5
assign (resid 17 and name HA)(resid 18 and name HN) 2.5 0.7 3.5
assign (resid 18 and name HB#)(resid 19 and name HN) 2.5 0.7 3.5
assign (resid 18 and name HB#)(resid 19 and name HD#) 2.5 0.7 3.5
assign (resid 18 and name HG#)(resid 19 and name HD#) 2.5 0.7 3.5
assign (resid 18 and name HG#)(resid 19 and name HN) 2.5 0.7 3.5
assign (resid 18 and name HG#)(resid 19 and name HE#) 2.5 0.7 3.5
assign (resid 18 and name HD#)(resid 19 and name HE#) 2.5 0.7 3.5
assign (resid 18 and name HD#)(resid 19 and name HD#) 2.5 0.7 3.5
assign (resid 18 and name HA)(resid 19 and name HN) 2.5 0.7 3.5
assign (resid 19 and name HB#)(resid 20 and name HN) 2.5 0.7 3.5
assign (resid 19 and name HN)(resid 20 and name HA) 2.5 0.7 3.5
assign (resid 19 and name HA)(resid 20 and name HN) 2.5 0.7 3.5
assign (resid 20 and name HB#)(resid 21 and name HN) 2.5 0.7 3.5
assign (resid 20 and name HA)(resid 21 and name HN) 2.5 0.7 3.5
assign (resid 21 and name HN)(resid 22 and name HD#) 2.5 0.7 3.5
assign (resid 21 and name HA)(resid 22 and name HD#) 2.5 0.7 3.5
assign (resid 21 and name HG2#)(resid 22 and name HD#) 2.5 0.7 4.0
assign (resid 21 and name HB)(resid 22 and name HD#) 2.5 0.7 3.5
assign (resid 21 and name HD1#)(resid 22 and name HD#) 2.5 0.7 4.0
assign (resid 21 and name HG2#)(resid 22 and name HG#) 2.5 0.7 4.0
assign (resid 21 and name HG1#)(resid 22 and name HD#) 2.5 0.7 3.5
assign (resid 21 and name HG2#)(resid 22 and name HB#) 2.5 0.7 4.0
assign (resid 22 and name HB#)(resid 23 and name HN) 2.5 0.7 3.5
assign (resid 22 and name HA)(resid 23 and name HA) 2.5 0.7 3.5
assign (resid 22 and name HA)(resid 23 and name HN) 2.5 0.7 3.5
assign (resid 23 and name HD2)(resid 24 and name HA#) 2.5 0.7 3.5
assign (resid 24 and name HA#)(resid 25 and name HD#) 2.5 0.7 3.5
assign (resid 24 and name HA#)(resid 25 and name HG#) 2.5 0.7 3.5
assign (resid 25 and name HB#)(resid 26 and name HN) 2.5 0.7 3.5
assign (resid 25 and name HA)(resid 26 and name HN) 2.5 0.7 3.5
assign (resid 25 and name HA)(resid 26 and name HG*) 2.5 0.7 4.0
assign (resid 26 and name HG*)(resid 27 and name HN) 2.5 0.7 4.0
assign (resid 26 and name HA)(resid 27 and name HN) 2.5 0.7 3.5
assign (resid 26 and name HG*)(resid 27 and name HB) 2.5 0.7 4.0
assign (resid 27 and name HG*)(resid 28 and name HA#) 2.5 0.7 4.0
assign (resid 29 and name HB#)(resid 30 and name HN) 2.5 0.7 3.5
assign (resid 31 and name HB#)(resid 32 and name HN) 2.5 0.7 3.5
assign (resid 31 and name HG#)(resid 32 and name HN) 2.5 0.7 3.5
assign (resid 31 and name HA)(resid 32 and name HN) 2.5 0.7 3.5
assign (resid 31 and name HG#)(resid 32 and name HA) 2.5 0.7 3.5
assign (resid 32 and name HB#)(resid 33 and name HN) 2.5 0.7 3.5
assign (resid 32 and name HG#)(resid 33 and name HN) 2.5 0.7 3.5
assign (resid 32 and name HA)(resid 33 and name HN) 2.5 0.7 3.5
assign (resid 32 and name HG#)(resid 33 and name HA) 2.5 0.7 3.5
assign (resid 33 and name HB#)(resid 34 and name HD#) 2.5 0.7 3.5
assign (resid 33 and name HD*)(resid 34 and name HN) 2.5 0.7 4.0
assign (resid 33 and name HD*)(resid 34 and name HD#) 2.5 0.7 4.0
assign (resid 33 and name HB#)(resid 34 and name HN) 2.5 0.7 3.5
assign (resid 33 and name HA)(resid 34 and name HN) 2.5 0.7 3.5
assign (resid 33 and name HB#)(resid 34 and name HE#) 2.5 0.7 3.5
assign (resid 34 and name HD#)(resid 35 and name HN) 2.5 0.7 3.5
assign (resid 34 and name HA)(resid 35 and name HN) 2.5 0.7 3.5
assign (resid 34 and name HB#)(resid 35 and name HN) 2.5 0.7 3.5
assign (resid 35 and name HB#)(resid 36 and name HN) 2.5 0.7 3.5
assign (resid 35 and name HA)(resid 36 and name HN) 2.5 0.7 3.5
assign (resid 35 and name HG#)(resid 36 and name HN) 2.5 0.7 3.5
assign (resid 36 and name HB#)(resid 37 and name HN) 2.5 0.7 3.5
assign (resid 36 and name HG#)(resid 37 and name HN) 2.5 0.7 3.5
assign (resid 36 and name HA)(resid 37 and name HN) 2.5 0.7 3.5
assign (resid 37 and name HD#)(resid 38 and name HN) 2.5 0.7 3.5
assign (resid 37 and name HA)(resid 38 and name HN) 2.5 0.7 3.5
assign (resid 37 and name HB#)(resid 38 and name HN) 2.5 0.7 3.5
assign (resid 38 and name HA)(resid 39 and name HN) 2.5 0.7 3.5
assign (resid 38 and name HG2#)(resid 39 and name HA) 2.5 0.7 4.0
assign (resid 38 and name HG2#)(resid 39 and name HB#) 2.5 0.7 4.0
assign (resid 38 and name HD1#)(resid 39 and name HN) 2.5 0.7 4.0
assign (resid 39 and name HD#)(resid 40 and name HA) 2.5 0.7 3.5
assign (resid 39 and name HD#)(resid 40 and name HN) 2.5 0.7 3.5
assign (resid 39 and name HD#)(resid 40 and name HG#) 2.5 0.7 3.5
assign (resid 39 and name HA)(resid 40 and name HN) 2.5 0.7 3.5
assign (resid 39 and name HB#)(resid 40 and name HN) 2.5 0.7 3.5
assign (resid 40 and name HN)(resid 41 and name HA) 2.5 0.7 3.5
assign (resid 40 and name HN)(resid 41 and name HB#) 2.5 0.7 3.5
assign (resid 40 and name HA)(resid 41 and name HN) 2.5 0.7 3.5
assign (resid 40 and name HG#)(resid 41 and name HN) 2.5 0.7 3.5
assign (resid 41 and name HD#)(resid 42 and name HN) 2.5 0.7 3.5
assign (resid 41 and name HD#)(resid 42 and name HA) 2.5 0.7 3.5
assign (resid 41 and name HA)(resid 42 and name HN) 2.5 0.7 3.5
assign (resid 41 and name HB#)(resid 42 and name HG#) 2.5 0.7 3.5
assign (resid 41 and name HB#)(resid 42 and name HN) 2.5 0.7 3.5
assign (resid 41 and name HD#)(resid 42 and name HG#) 2.5 0.7 3.5
assign (resid 42 and name HB#)(resid 43 and name HA) 2.5 0.7 3.5
assign (resid 42 and name HB#)(resid 43 and name HG2#) 2.5 0.7 4.0
assign (resid 42 and name HA)(resid 43 and name HN) 2.5 0.7 3.5
assign (resid 43 and name HB)(resid 44 and name HG#) 2.5 0.7 3.5
assign (resid 43 and name HB)(resid 44 and name HN) 2.5 0.7 3.5
assign (resid 43 and name HA)(resid 44 and name HN) 2.5 0.7 3.5
assign (resid 43 and name HG2#)(resid 44 and name HA) 2.5 0.7 4.0
assign (resid 43 and name HG2#)(resid 44 and name HG#) 2.5 0.7 4.0
assign (resid 44 and name HB#)(resid 45 and name HN) 2.5 0.7 3.5
assign (resid 44 and name HA)(resid 45 and name HN) 2.5 0.7 3.5
assign (resid 45 and name HA)(resid 46 and name HN) 2.5 0.7 3.5


!medium range

assign (resid 8 and name HN)(resid 11 and name HN) 2.5 0.7 2.5
assign (resid 8 and name HN)(resid 12 and name HN) 2.5 0.7 2.5
assign (resid 12 and name HN)(resid 14 and name HN) 2.5 0.7 2.5
assign (resid 12 and name HN)(resid 15 and name HN) 2.5 0.7 3.5
assign (resid 15 and name HN)(resid 17 and name HN) 2.5 0.7 2.5
assign (resid 19 and name HN)(resid 21 and name HN) 2.5 0.7 2.5
assign (resid 35 and name HN)(resid 37 and name HN) 2.5 0.7 2.5
assign (resid 40 and name HN)(resid 43 and name HN) 2.5 0.7 2.5
assign (resid 42 and name HN)(resid 44 and name HN) 2.5 0.7 2.5
assign (resid 2 and name HB#)(resid 5 and name HB*) 2.5 0.7 3.5
assign (resid 2 and name HA)(resid 5 and name HB*) 2.5 0.7 3.5
assign (resid 3 and name HB#)(resid 5 and name HB#) 2.5 0.7 4.0
assign (resid 3 and name HA)(resid 5 and name HN) 2.5 0.7 3.5
assign (resid 4 and name HD#)(resid 7 and name HD*) 2.5 0.7 4.0
assign (resid 4 and name HD#)(resid 7 and name HG) 2.5 0.7 3.5
assign (resid 4 and name HA)(resid 7 and name HG) 2.5 0.7 3.5
assign (resid 4 and name HB#)(resid 7 and name HD*) 2.5 0.7 4.0
assign (resid 4 and name HE#)(resid 7 and name HD*) 2.5 0.7 4.0
assign (resid 4 and name HA)(resid 7 and name HD*) 2.5 0.7 4.0
assign (resid 4 and name HA)(resid 7 and name HN) 2.5 0.7 3.5
assign (resid 5 and name HB#)(resid 7 and name HN) 2.5 0.7 4.0
assign (resid 5 and name HA)(resid 7 and name HN) 2.5 0.7 3.5
assign (resid 7 and name HB#)(resid 9 and name HA) 2.5 0.7 3.5
assign (resid 7 and name HA)(resid 11 and name HB#) 2.5 0.7 3.5
assign (resid 7 and name HB#)(resid 11 and name HB#) 2.5 0.7 3.5
assign (resid 7 and name HD*)(resid 11 and name HB#) 2.5 0.7 4.0
assign (resid 7 and name HD*)(resid 11 and name HN) 2.5 0.7 4.0
assign (resid 7 and name HD*)(resid 12 and name HA) 2.5 0.7 4.0
assign (resid 7 and name HD*)(resid 12 and name HN) 2.5 0.7 4.0
assign (resid 7 and name HB#)(resid 12 and name HD*) 2.5 0.7 4.0
assign (resid 7 and name HB#)(resid 12 and name HN) 2.5 0.7 3.5
assign (resid 8 and name HN)(resid 11 and name HB#) 2.5 0.7 3.5
assign (resid 8 and name HB#)(resid 11 and name HN) 2.5 0.7 3.5
assign (resid 8 and name HN)(resid 11 and name HG#) 2.5 0.7 3.5
assign (resid 9 and name HB#)(resid 11 and name HN) 2.5 0.7 3.5
assign (resid 9 and name HA)(resid 12 and name HD*) 2.5 0.7 4.0
assign (resid 9 and name HA)(resid 12 and name HB#) 2.5 0.7 3.5
assign (resid 9 and name HA)(resid 12 and name HG) 2.5 0.7 3.5
assign (resid 9 and name HA)(resid 12 and name HN) 2.5 0.7 3.5
assign (resid 10 and name HB)(resid 12 and name HN) 2.5 0.7 3.5
assign (resid 10 and name HA)(resid 12 and name HN) 2.5 0.7 3.5
assign (resid 10 and name HG2#)(resid 13 and name HB) 2.5 0.7 4.0
assign (resid 10 and name HA)(resid 13 and name HB) 2.5 0.7 3.5
assign (resid 10 and name HA)(resid 13 and name HG2#) 2.5 0.7 4.0
assign (resid 11 and name HA)(resid 13 and name HG2#) 2.5 0.7 4.0
assign (resid 11 and name HA)(resid 14 and name HB) 2.5 0.7 3.5
assign (resid 11 and name HA)(resid 15 and name HN) 2.5 0.7 3.5
assign (resid 12 and name HA)(resid 15 and name HD*) 2.5 0.7 4.0
assign (resid 12 and name HA)(resid 15 and name HB#) 2.5 0.7 3.5
assign (resid 12 and name HA)(resid 15 and name HN) 2.5 0.7 3.5
assign (resid 12 and name HG)(resid 16 and name HD*) 2.5 0.7 4.0
assign (resid 12 and name HB#)(resid 16 and name HD*) 2.5 0.7 4.0
assign (resid 12 and name HA)(resid 16 and name HN) 2.5 0.7 3.5
assign (resid 13 and name HA)(resid 16 and name HB#) 2.5 0.7 3.5
assign (resid 13 and name HA)(resid 16 and name HN) 2.5 0.7 3.5
assign (resid 13 and name HA)(resid 16 and name HG) 2.5 0.7 3.5
assign (resid 13 and name HA)(resid 16 and name HD*) 2.5 0.7 4.0
assign (resid 13 and name HN)(resid 16 and name HD*) 2.5 0.7 4.0
assign (resid 13 and name HG2#)(resid 16 and name HD*) 2.5 0.7 4.5
assign (resid 13 and name HG2#)(resid 17 and name HB#) 2.5 0.7 4.0
assign (resid 13 and name HG2#)(resid 17 and name HN) 2.5 0.7 4.0
assign (resid 13 and name HG2#)(resid 17 and name HD#) 2.5 0.7 4.0
assign (resid 14 and name HA)(resid 17 and name HB#) 2.5 0.7 3.5
assign (resid 14 and name HG2#)(resid 17 and name HG#) 2.5 0.7 4.0
assign (resid 14 and name HA)(resid 17 and name HG#) 2.5 0.7 3.5
assign (resid 14 and name HB)(resid 17 and name HN) 2.5 0.7 3.5
assign (resid 14 and name HA)(resid 17 and name HD#) 2.5 0.7 3.5
assign (resid 14 and name HA)(resid 17 and name HN) 2.5 0.7 3.5
assign (resid 14 and name HG2#)(resid 17 and name HD#) 2.5 0.7 4.0
assign (resid 14 and name HA)(resid 18 and name HN) 2.5 0.7 3.5
assign (resid 14 and name HG2#)(resid 18 and name HD#) 2.5 0.7 4.0
assign (resid 15 and name HA)(resid 18 and name HB#) 2.5 0.7 3.5
assign (resid 15 and name HA)(resid 18 and name HD#) 2.5 0.7 3.5
assign (resid 15 and name HD*)(resid 18 and name HD#) 2.5 0.7 4.0
assign (resid 15 and name HA)(resid 18 and name HN) 2.5 0.7 3.5
assign (resid 15 and name HD*)(resid 19 and name HE#) 2.5 0.7 4.0
assign (resid 15 and name HD*)(resid 19 and name HD#) 2.5 0.7 4.0
assign (resid 15 and name HB#)(resid 19 and name HE#) 2.5 0.7 3.5
assign (resid 15 and name HB#)(resid 19 and name HD#) 2.5 0.7 3.5
assign (resid 15 and name HA)(resid 19 and name HN) 2.5 0.7 3.5
assign (resid 16 and name HD*)(resid 19 and name HN) 2.5 0.7 4.0
assign (resid 16 and name HB#)(resid 19 and name HN) 2.5 0.7 3.5
assign (resid 16 and name HA)(resid 19 and name HN) 2.5 0.7 3.5
assign (resid 16 and name HA)(resid 19 and name HB#) 2.5 0.7 3.5
assign (resid 16 and name HA)(resid 19 and name HD#) 2.5 0.7 3.5
assign (resid 16 and name HD*)(resid 21 and name HG2#) 2.5 0.7 4.5
assign (resid 16 and name HD*)(resid 21 and name HB) 2.5 0.7 4.0
assign (resid 16 and name HB#)(resid 21 and name HN) 2.5 0.7 3.5
assign (resid 16 and name HA)(resid 21 and name HB) 2.5 0.7 3.5
assign (resid 16 and name HA)(resid 21 and name HN) 2.5 0.7 3.5
assign (resid 17 and name HB#)(resid 20 and name HN) 2.5 0.7 3.5
assign (resid 17 and name HA)(resid 21 and name HN) 2.5 0.7 3.5
assign (resid 18 and name HB#)(resid 20 and name HN) 2.5 0.7 3.5
assign (resid 18 and name HA)(resid 20 and name HN) 2.5 0.7 3.5
assign (resid 19 and name HD#)(resid 21 and name HD1#) 2.5 0.7 4.0
assign (resid 19 and name HB#)(resid 21 and name HB) 2.5 0.7 3.5
assign (resid 19 and name HB#)(resid 21 and name HG1#) 2.5 0.7 3.5
assign (resid 19 and name HB#)(resid 21 and name HN) 2.5 0.7 3.5
assign (resid 19 and name HB#)(resid 21 and name HD1#) 2.5 0.7 4.0
assign (resid 19 and name HN)(resid 21 and name HD1#) 2.5 0.7 4.0
assign (resid 19 and name HE#)(resid 21 and name HG1#) 2.5 0.7 3.5
assign (resid 21 and name HG2#)(resid 23 and name HB#) 2.5 0.7 4.0
assign (resid 24 and name HN)(resid 26 and name HA) 2.5 0.7 3.5
assign (resid 25 and name HB#)(resid 27 and name HG*) 2.5 0.7 4.0
assign (resid 25 and name HD#)(resid 27 and name HG*) 2.5 0.7 4.0
assign (resid 25 and name HG#)(resid 27 and name HG*) 2.5 0.7 4.0
assign (resid 25 and name HA)(resid 27 and name HG*) 2.5 0.7 4.0
assign (resid 26 and name HG*)(resid 31 and name HD#) 2.5 0.7 4.0
assign (resid 26 and name HG*)(resid 31 and name HA) 2.5 0.7 4.0
assign (resid 27 and name HG*)(resid 29 and name HB#) 2.5 0.7 4.0
assign (resid 27 and name HN)(resid 30 and name HG2#) 2.5 0.7 4.0
assign (resid 27 and name HN)(resid 31 and name HA) 2.5 0.7 3.5
assign (resid 28 and name HA#)(resid 30 and name HN) 2.5 0.7 3.5
assign (resid 28 and name HA#)(resid 32 and name HB#) 2.5 0.7 3.5
assign (resid 30 and name HB)(resid 33 and name HB#) 2.5 0.7 3.5
assign (resid 30 and name HB)(resid 33 and name HD*) 2.5 0.7 4.0
assign (resid 30 and name HG2#)(resid 33 and name HN) 2.5 0.7 4.0
assign (resid 30 and name HA)(resid 33 and name HB#) 2.5 0.7 3.5
assign (resid 30 and name HG2#)(resid 34 and name HD#) 2.5 0.7 4.0
assign (resid 30 and name HG2#)(resid 34 and name HE#) 2.5 0.7 4.0
assign (resid 31 and name HA)(resid 34 and name HD#) 2.5 0.7 3.5
assign (resid 31 and name HA)(resid 34 and name HA) 2.5 0.7 3.5
assign (resid 31 and name HA)(resid 34 and name HB#) 2.5 0.7 3.5
assign (resid 31 and name HA)(resid 34 and name HN) 2.5 0.7 3.5
assign (resid 31 and name HB#)(resid 34 and name HE#) 2.5 0.7 3.5
assign (resid 31 and name HA)(resid 34 and name HE#) 2.5 0.7 3.5
assign (resid 31 and name HG#)(resid 35 and name HG#) 2.5 0.7 3.5
assign (resid 32 and name HA)(resid 35 and name HB#) 2.5 0.7 3.5
assign (resid 32 and name HA)(resid 35 and name HG#) 2.5 0.7 3.5
assign (resid 32 and name HG#)(resid 36 and name HE#) 2.5 0.7 3.5
assign (resid 32 and name HA)(resid 36 and name HN) 2.5 0.7 3.5
assign (resid 33 and name HA)(resid 36 and name HB#) 2.5 0.7 3.5
assign (resid 33 and name HA)(resid 36 and name HN) 2.5 0.7 3.5
assign (resid 33 and name HD*)(resid 37 and name HE#) 2.5 0.7 4.0
assign (resid 33 and name HA)(resid 37 and name HN) 2.5 0.7 3.5
assign (resid 34 and name HD#)(resid 36 and name HN) 2.5 0.7 3.5
assign (resid 34 and name HA)(resid 36 and name HN) 2.5 0.7 3.5
assign (resid 34 and name HA)(resid 37 and name HG#) 2.5 0.7 3.5
assign (resid 34 and name HD#)(resid 37 and name HG#) 2.5 0.7 3.5
assign (resid 34 and name HD#)(resid 37 and name HB#) 2.5 0.7 3.5
assign (resid 34 and name HD#)(resid 37 and name HD#) 2.5 0.7 3.5
assign (resid 34 and name HD#)(resid 37 and name HE#) 2.5 0.7 3.5
assign (resid 34 and name HA)(resid 37 and name HB#) 2.5 0.7 3.5
assign (resid 34 and name HA)(resid 37 and name HD#) 2.5 0.7 3.5
assign (resid 34 and name HA)(resid 37 and name HN) 2.5 0.7 3.5
assign (resid 34 and name HA)(resid 38 and name HG1#) 2.5 0.7 3.5
assign (resid 34 and name HA)(resid 38 and name HN) 2.5 0.7 3.5
assign (resid 34 and name HE#)(resid 38 and name HG1#) 2.5 0.7 3.5
assign (resid 34 and name HB#)(resid 38 and name HD1#) 2.5 0.7 4.0
assign (resid 35 and name HA)(resid 38 and name HD1#) 2.5 0.7 4.0
assign (resid 35 and name HA)(resid 38 and name HN) 2.5 0.7 3.5
assign (resid 35 and name HA)(resid 38 and name HG2#) 2.5 0.7 4.0
assign (resid 35 and name HA)(resid 38 and name HB) 2.5 0.7 3.5
assign (resid 35 and name HG#)(resid 38 and name HD1#) 2.5 0.7 4.0
assign (resid 35 and name HA)(resid 39 and name HB#) 2.5 0.7 3.5
assign (resid 35 and name HG#)(resid 39 and name HB#) 2.5 0.7 3.5
assign (resid 36 and name HA)(resid 39 and name HD#) 2.5 0.7 3.5
assign (resid 36 and name HG#)(resid 39 and name HB#) 2.5 0.7 3.5
assign (resid 36 and name HA)(resid 39 and name HB#) 2.5 0.7 3.5
assign (resid 36 and name HA)(resid 39 and name HN) 2.5 0.7 3.5
assign (resid 36 and name HA)(resid 40 and name HN) 2.5 0.7 3.5
assign (resid 37 and name HA)(resid 40 and name HB#) 2.5 0.7 3.5
assign (resid 37 and name HA)(resid 40 and name HN) 2.5 0.7 3.5
assign (resid 37 and name HA)(resid 41 and name HN) 2.5 0.7 3.5
assign (resid 38 and name HA)(resid 41 and name HD#) 2.5 0.7 3.5
assign (resid 38 and name HA)(resid 41 and name HN) 2.5 0.7 3.5
assign (resid 38 and name HA)(resid 41 and name HB#) 2.5 0.7 3.5
assign (resid 38 and name HG2#)(resid 41 and name HB#) 2.5 0.7 4.0
assign (resid 38 and name HA)(resid 42 and name HG#) 2.5 0.7 3.5
assign (resid 38 and name HA)(resid 42 and name HN) 2.5 0.7 3.5
assign (resid 38 and name HG2#)(resid 42 and name HG#) 2.5 0.7 4.0
assign (resid 38 and name HG2#)(resid 42 and name HN) 2.5 0.7 4.0
assign (resid 39 and name HA)(resid 42 and name HB#) 2.5 0.7 3.5
assign (resid 39 and name HD#)(resid 43 and name HG2#) 2.5 0.7 4.0
assign (resid 39 and name HD#)(resid 43 and name HB) 2.5 0.7 3.5
assign (resid 39 and name HE#)(resid 43 and name HG2#) 2.5 0.7 4.0
assign (resid 39 and name HA)(resid 43 and name HG2#) 2.5 0.7 4.0
assign (resid 40 and name HB#)(resid 43 and name HN) 2.5 0.7 3.5
assign (resid 40 and name HA)(resid 43 and name HB) 2.5 0.7 3.5
assign (resid 40 and name HA)(resid 43 and name HG2#) 2.5 0.7 4.0
assign (resid 41 and name HA)(resid 44 and name HB#) 2.5 0.7 3.5
assign (resid 41 and name HA)(resid 44 and name HN) 2.5 0.7 3.5
assign (resid 41 and name HA)(resid 44 and name HG#) 2.5 0.7 3.5
assign (resid 41 and name HD#)(resid 45 and name HG#) 2.5 0.7 3.5
assign (resid 41 and name HE#)(resid 45 and name HD#) 2.5 0.7 3.5
assign (resid 42 and name HA)(resid 45 and name HD#) 2.5 0.7 3.5
assign (resid 42 and name HA)(resid 45 and name HB#) 2.5 0.7 3.5
assign (resid 42 and name HA)(resid 45 and name HG#) 2.5 0.7 3.5
assign (resid 43 and name HA)(resid 46 and name HG#) 2.5 0.7 3.5


!long range

assign (resid 4 and name HE#)(resid 39 and name HN) 2.5 0.7 2.5
assign (resid 2 and name HB#)(resid 39 and name HD#) 2.5 0.7 3.5
assign (resid 4 and name HD#)(resid 12 and name HD*) 2.5 0.7 4.0
assign (resid 4 and name HE#)(resid 12 and name HD*) 2.5 0.7 4.0
assign (resid 4 and name HA)(resid 12 and name HD*) 2.5 0.7 4.0
assign (resid 4 and name HB#)(resid 12 and name HD*) 2.5 0.7 4.0
assign (resid 4 and name HE#)(resid 15 and name HD*) 2.5 0.7 4.0
assign (resid 4 and name HD#)(resid 15 and name HD*) 2.5 0.7 4.0
assign (resid 4 and name HB#)(resid 26 and name HG*) 2.5 0.7 4.0
assign (resid 4 and name HB#)(resid 35 and name HB#) 2.5 0.7 3.5
assign (resid 4 and name HD#)(resid 35 and name HB#) 2.5 0.7 3.5
assign (resid 4 and name HD#)(resid 35 and name HG#) 2.5 0.7 3.5
assign (resid 4 and name HD#)(resid 35 and name HA) 2.5 0.7 3.5
assign (resid 4 and name HB#)(resid 35 and name HA) 2.5 0.7 3.5
assign (resid 4 and name HB#)(resid 35 and name HG#) 2.5 0.7 3.5
assign (resid 4 and name HE#)(resid 35 and name HA) 2.5 0.7 3.5
assign (resid 4 and name HD#)(resid 38 and name HG1#) 2.5 0.7 3.5
assign (resid 4 and name HE#)(resid 38 and name HG2#) 2.5 0.7 4.0
assign (resid 4 and name HD#)(resid 38 and name HG2#) 2.5 0.7 4.0
assign (resid 4 and name HE#)(resid 38 and name HB) 2.5 0.7 3.5
assign (resid 4 and name HD#)(resid 38 and name HB) 2.5 0.7 3.5
assign (resid 4 and name HE#)(resid 38 and name HG1#) 2.5 0.7 3.5
assign (resid 4 and name HE#)(resid 38 and name HD1#) 2.5 0.7 4.0
assign (resid 4 and name HD#)(resid 38 and name HD1#) 2.5 0.7 4.0
assign (resid 4 and name HE#)(resid 39 and name HD#) 2.5 0.7 3.5
assign (resid 4 and name HE#)(resid 39 and name HA) 2.5 0.7 3.5
assign (resid 4 and name HE#)(resid 39 and name HB#) 2.5 0.7 3.5
assign (resid 4 and name HD#)(resid 39 and name HB#) 2.5 0.7 3.5
assign (resid 4 and name HE#)(resid 39 and name HN) 2.5 0.7 3.5
assign (resid 5 and name HA)(resid 35 and name HG#) 2.5 0.7 3.5
assign (resid 9 and name HB#)(resid 26 and name HG*) 2.5 0.7 4.0
assign (resid 9 and name HA)(resid 26 and name HG*) 2.5 0.7 4.0
assign (resid 9 and name HB#)(resid 26 and name HB) 2.5 0.7 3.5
assign (resid 12 and name HD*)(resid 26 and name HG*) 2.5 0.7 4.5
assign (resid 12 and name HG)(resid 26 and name HG*) 2.5 0.7 4.0
assign (resid 12 and name HB#)(resid 26 and name HG*) 2.5 0.7 4.0
assign (resid 12 and name HD*)(resid 31 and name HD#) 2.5 0.7 4.0
assign (resid 12 and name HD*)(resid 34 and name HD#) 2.5 0.7 4.0
assign (resid 12 and name HD*)(resid 34 and name HB#) 2.5 0.7 4.0
assign (resid 12 and name HD*)(resid 35 and name HA) 2.5 0.7 4.0
assign (resid 12 and name HD*)(resid 35 and name HG#) 2.5 0.7 4.0
assign (resid 12 and name HD*)(resid 35 and name HB#) 2.5 0.7 4.0
assign (resid 12 and name HD*)(resid 38 and name HD1#) 2.5 0.7 4.5
assign (resid 12 and name HB#)(resid 38 and name HD1#) 2.5 0.7 4.0
assign (resid 12 and name HA)(resid 38 and name HD1#) 2.5 0.7 4.0
assign (resid 13 and name HG2#)(resid 23 and name HD2) 2.5 0.7 4.0
assign (resid 13 and name HG2#)(resid 23 and name HE1) 2.5 0.7 4.0
assign (resid 13 and name HA)(resid 26 and name HG*) 2.5 0.7 4.0
assign (resid 13 and name HN)(resid 26 and name HG*) 2.5 0.7 4.0
assign (resid 16 and name HB#)(resid 23 and name HB#) 2.5 0.7 3.5
assign (resid 16 and name HD*)(resid 23 and name HB#) 2.5 0.7 4.0
assign (resid 16 and name HB#)(resid 23 and name HD2) 2.5 0.7 3.5
assign (resid 16 and name HD*)(resid 23 and name HD2) 2.5 0.7 4.0
assign (resid 16 and name HD*)(resid 26 and name HG*) 2.5 0.7 4.5
assign (resid 16 and name HD*)(resid 34 and name HD#) 2.5 0.7 4.0
assign (resid 16 and name HG)(resid 34 and name HB#) 2.5 0.7 3.5
assign (resid 16 and name HD*)(resid 34 and name HB#) 2.5 0.7 4.0
assign (resid 16 and name HD*)(resid 34 and name HA) 2.5 0.7 4.0
assign (resid 16 and name HD*)(resid 34 and name HE#) 2.5 0.7 4.0
assign (resid 16 and name HD*)(resid 37 and name HB#) 2.5 0.7 4.0
assign (resid 16 and name HD*)(resid 38 and name HN) 2.5 0.7 4.0
assign (resid 17 and name HB#)(resid 23 and name HE1) 2.5 0.7 3.5
assign (resid 18 and name HG#)(resid 41 and name HD#) 2.5 0.7 3.5
assign (resid 19 and name HD#)(resid 38 and name HG1#) 2.5 0.7 3.5
assign (resid 19 and name HD#)(resid 38 and name HA) 2.5 0.7 3.5
assign (resid 19 and name HD#)(resid 38 and name HG2#) 2.5 0.7 4.0
assign (resid 19 and name HE#)(resid 38 and name HA) 2.5 0.7 3.5
assign (resid 19 and name HE#)(resid 38 and name HG2#) 2.5 0.7 4.0
assign (resid 19 and name HE#)(resid 38 and name HD1#) 2.5 0.7 4.0
assign (resid 19 and name HD#)(resid 38 and name HD1#) 2.5 0.7 4.0
assign (resid 19 and name HB#)(resid 41 and name HE#) 2.5 0.7 3.5
assign (resid 19 and name HE#)(resid 42 and name HG#) 2.5 0.7 3.5
assign (resid 19 and name HE#)(resid 42 and name HN) 2.5 0.7 3.5
assign (resid 21 and name HG2#)(resid 34 and name HE#) 2.5 0.7 4.0
assign (resid 21 and name HG1#)(resid 37 and name HG#) 2.5 0.7 3.5
assign (resid 21 and name HG2#)(resid 37 and name HG#) 2.5 0.7 4.0
assign (resid 21 and name HD1#)(resid 37 and name HD#) 2.5 0.7 4.0
assign (resid 21 and name HG2#)(resid 37 and name HD#) 2.5 0.7 4.0
assign (resid 21 and name HG2#)(resid 37 and name HE#) 2.5 0.7 4.0
assign (resid 21 and name HG2#)(resid 37 and name HB#) 2.5 0.7 4.0
assign (resid 21 and name HD1#)(resid 37 and name HB#) 2.5 0.7 4.0
assign (resid 21 and name HD1#)(resid 37 and name HN) 2.5 0.7 4.0
assign (resid 21 and name HG1#)(resid 38 and name HA) 2.5 0.7 3.5
assign (resid 21 and name HD1#)(resid 38 and name HA) 2.5 0.7 4.0
assign (resid 21 and name HG2#)(resid 38 and name HA) 2.5 0.7 4.0
assign (resid 21 and name HG1#)(resid 41 and name HD#) 2.5 0.7 3.5
assign (resid 21 and name HD1#)(resid 41 and name HD#) 2.5 0.7 4.0
assign (resid 21 and name HG1#)(resid 41 and name HB#) 2.5 0.7 3.5
assign (resid 21 and name HD1#)(resid 41 and name HB#) 2.5 0.7 4.0
assign (resid 21 and name HD1#)(resid 41 and name HA) 2.5 0.7 4.0
assign (resid 21 and name HD1#)(resid 41 and name HN) 2.5 0.7 4.0
assign (resid 23 and name HB#)(resid 34 and name HE#) 2.5 0.7 3.5
assign (resid 23 and name HB#)(resid 34 and name HD#) 2.5 0.7 3.5
assign (resid 23 and name HA)(resid 34 and name HD#) 2.5 0.7 3.5
assign (resid 23 and name HA)(resid 34 and name HE#) 2.5 0.7 3.5
assign (resid 23 and name HB#)(resid 38 and name HD1#) 2.5 0.7 4.0
assign (resid 24 and name HA#)(resid 34 and name HE#) 2.5 0.7 3.5
assign (resid 26 and name HG*)(resid 34 and name HD#) 2.5 0.7 4.0
assign (resid 26 and name HA)(resid 34 and name HD#) 2.5 0.7 3.5
assign (resid 26 and name HG*)(resid 34 and name HB#) 2.5 0.7 4.0
assign (resid 26 and name HG*)(resid 34 and name HE#) 2.5 0.7 4.0
assign (resid 26 and name HA)(resid 34 and name HE#) 2.5 0.7 3.5


!Torsion angle restraints

!
! phi of residue 2
 assign (resid  1  and name c ) (resid  2  and name n  )
(resid  2  and name ca ) (resid  2  and name c  )   1.0 -80.0 20.0 2
!psi of residue 2
 assign (resid  2  and name n ) (resid  2  and name ca )
(resid  2  and name c  )(resid  3  and name n  )    1.0 150.0 30.0 2
!
!
! phi of residue 3
 assign (resid  2  and name c ) (resid  3  and name n  )
(resid  3  and name ca ) (resid  3  and name c  )   1.0 -65.0 30.0 2
!psi of residue 3
 assign (resid  3  and name n ) (resid  3  and name ca )
(resid  3  and name c  )(resid  4  and name n  )    1.0 -30.0 40.0 2
!
!
! phi of residue 4
 assign (resid  3  and name c ) (resid  4  and name n  )
(resid  4  and name ca ) (resid  4  and name c  )   1.0 -70.0 30.0 2
!psi of residue 4
 assign (resid  4  and name n ) (resid  4  and name ca )
(resid  4  and name c  )(resid  5  and name n  )    1.0  -30.0 40.0
!
!
! phi of residue 5
 assign (resid  4  and name c ) (resid  5  and name n  )
(resid  5  and name ca ) (resid  5  and name c  )   1.0 -60.0 20.0 2
!psi of residue 5
 assign (resid  5  and name n ) (resid  5  and name ca )
(resid  5  and name c  )(resid  6  and name n  )    1.0 -35.0 20.0 2
!
!
! phi of residue 6
 assign (resid  5  and name c ) (resid  6  and name n  )
(resid  6  and name ca ) (resid  6  and name c  )   1.0 -80.0 20.0 2
!psi of residue 6
 assign (resid  6  and name n ) (resid  6  and name ca )
(resid  6  and name c  )(resid  7  and name n  )    1.0 -25.0 30.0 2
!
!
! phi of residue 7
 assign (resid  6  and name c ) (resid  7  and name n  )
(resid  7  and name ca ) (resid  7  and name c  )   1.0 -95.0 25.0 2
!psi of residue 7
 assign (resid  7  and name n ) (resid  7  and name ca )
(resid  7  and name c  )(resid  8  and name n  )    1.0 130.0 30.0 2
!
!
! phi of residue 8
 assign (resid  7  and name c ) (resid  8  and name n  )
(resid  8  and name ca ) (resid  8  and name c  )   1.0 -90.0 30.0 2
!psi of residue 8
 assign (resid  8  and name n ) (resid  8  and name ca )
(resid  8  and name c  )(resid  9  and name n  )    1.0 150.0 30.0 2
!
!

! phi of residue 9
 assign (resid  8  and name c ) (resid  9  and name n  )
(resid  9  and name ca ) (resid  9  and name c  )   1.0 -60.0 20.0 2
!psi of residue 9
 assign (resid  9  and name n ) (resid  9  and name ca )
(resid  9  and name c  )(resid  10  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 10
 assign (resid  9  and name c ) (resid  10  and name n  )
(resid  10  and name ca ) (resid  10  and name c  )   1.0 -60.0 20.0 2
!psi of residue 10
 assign (resid  10  and name n ) (resid  10  and name ca )
(resid  10  and name c  )(resid  11  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 11
 assign (resid  10  and name c ) (resid  11  and name n  )
(resid  11  and name ca ) (resid  11  and name c  )   1.0 -60.0 20.0 2
!psi of residue 11
 assign (resid  11  and name n ) (resid  11  and name ca )
(resid  11  and name c  )(resid  12  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 12
 assign (resid  11  and name c ) (resid  12  and name n  )
(resid  12  and name ca ) (resid  12  and name c  )   1.0 -60.0 20.0 2
!psi of residue 12
 assign (resid  12  and name n ) (resid  12  and name ca )
(resid  12  and name c  )(resid  13  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 13
 assign (resid  12  and name c ) (resid  13  and name n  )
(resid  13  and name ca ) (resid  13  and name c  )   1.0 -60.0 20.0 2
!psi of residue 13
 assign (resid  13  and name n ) (resid  13  and name ca )
(resid  13  and name c  )(resid  14  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 14
 assign (resid  13  and name c ) (resid  14  and name n  )
(resid  14  and name ca ) (resid  14  and name c  )   1.0 -60.0 20.0 2
!psi of residue 14
 assign (resid  14  and name n ) (resid  14  and name ca )
(resid  14  and name c  )(resid  15  and name n  )    1.0 -40.0 20.02
!
!
! phi of residue 15
 assign (resid  14  and name c ) (resid  15  and name n  )
(resid  15  and name ca ) (resid  15  and name c  )   1.0 -60.0 20.0 2
!psi of residue 15
 assign (resid  15  and name n ) (resid  15  and name ca )
(resid  15  and name c  )(resid  16  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 16
 assign (resid  15  and name c ) (resid  16  and name n  )
(resid  16  and name ca ) (resid  16  and name c  )   1.0 -60.0 20.0 2
!psi of residue 16
 assign (resid  16  and name n ) (resid  16  and name ca )
(resid  16  and name c  )(resid  17  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 17
 assign (resid  16  and name c ) (resid  17  and name n  )
(resid  17  and name ca ) (resid  17  and name c  )   1.0 -60.0 20.0 2
!psi of residue 17
 assign (resid  17  and name n ) (resid  17  and name ca )
(resid  17  and name c  )(resid  18  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 18
 assign (resid  17  and name c ) (resid  18  and name n  )
(resid  18  and name ca ) (resid  18  and name c  )   1.0 -60.0 20.0 2
!psi of residue 18
 assign (resid  18  and name n ) (resid  18  and name ca )
(resid  18  and name c  )(resid  19  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 19
 assign (resid  18  and name c ) (resid  19  and name n  )
(resid  19  and name ca ) (resid  19  and name c  )   1.0 -100.0 20.0 2
!psi of residue 19
 assign (resid  19  and name n ) (resid  19  and name ca )
(resid  19  and name c  )(resid  20  and name n  )    1.0  10.0 25.0 2
!
!
! phi of residue 20
 assign (resid  19  and name c ) (resid  20  and name n  )
(resid  20  and name ca ) (resid  20  and name c  )   1.0 60.0 20.0 2
!psi of residue 20
 assign (resid  20  and name n ) (resid  20  and name ca )
(resid  20  and name c  )(resid  21  and name n  )    1.0 40.0 20.0 2
!
!
! phi of residue 21
 assign (resid  20  and name c ) (resid  21  and name n  )
(resid  21  and name ca ) (resid  21  and name c  )   1.0 -105.0 35.0 2
!psi of residue 21
 assign (resid  21  and name n ) (resid  21  and name ca )
(resid  21  and name c  )(resid  22  and name n  )    1.0 130.0 30.0 2
!
!
! phi of residue 22
 assign (resid  21  and name c ) (resid  22  and name n  )
(resid  22  and name ca ) (resid  22  and name c  )   1.0 -60.0 20.0 2
!psi of residue 22
 assign (resid  22  and name n ) (resid  22  and name ca )
(resid  22  and name c  )(resid  23  and name n  )    1.0 145.0 30.0 2
!
!
! phi of residue 23
 assign (resid  22  and name c ) (resid  23  and name n  )
(resid  23  and name ca ) (resid  23  and name c  )   1.0 -110.0 55.0 2
!psi of residue 23
 assign (resid  23  and name n ) (resid  23  and name ca )
(resid  23  and name c  )(resid  24  and name n  )    1.0 155.0 30.0 2
!
!
! phi of residue 24
 assign (resid  23  and name c ) (resid  24  and name n  )
(resid  24  and name ca ) (resid  24  and name c  )   1.0 -105.0 25.0 2
!psi of residue 24
 assign (resid  24  and name n ) (resid  24  and name ca )
(resid  24  and name c  )(resid  25  and name n  )    1.0 -140.0 30.0 2

!
!
! phi of residue 25
 assign (resid  24  and name c ) (resid  25  and name n  )
(resid  25  and name ca ) (resid  25  and name c  )   1.0 -65.0 20.0 2
!psi of residue 25
 assign (resid  25  and name n ) (resid  25  and name ca )
(resid  25  and name c  )(resid  26  and name n  )    1.0 140.0 20.0 2
!
!
! phi of residue 26
 assign (resid  25  and name c ) (resid  26  and name n  )
(resid  26  and name ca ) (resid  26  and name c  )   1.0  -110.0 35.0 2
!psi of residue 26
 assign (resid  26  and name n ) (resid  26  and name ca )
(resid  26  and name c  )(resid  27  and name n  )    1.0  120.0 30.0 2
!
!
! phi of residue 27
 assign (resid  26  and name c ) (resid  27  and name n  )
(resid  27  and name ca ) (resid  27  and name c  )   1.0 -120.0 30.0 2
!psi of residue 27
 assign (resid  27  and name n ) (resid  27  and name ca )
(resid  27  and name c  )(resid  28  and name n  )    1.0 150.0 30.0 2
!
!
! phi of residue 28
 assign (resid  27  and name c ) (resid  28  and name n  )
(resid  28  and name ca ) (resid  28  and name c  )   1.0 -60.0 20.0 2
!psi of residue 28
 assign (resid  28  and name n ) (resid  28  and name ca )
(resid  28  and name c  )(resid  29  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 29
 assign (resid  28  and name c ) (resid  29  and name n  )
(resid  29  and name ca ) (resid  29  and name c  )   1.0 -60.0 20.0 2
!psi of residue 29
 assign (resid  29  and name n ) (resid  29  and name ca )
(resid  29  and name c  )(resid  30  and name n  )    1.0  -40.0 20.0 2
!
!
! phi of residue 30
 assign (resid  29  and name c ) (resid  30  and name n  )
(resid  30  and name ca ) (resid  30  and name c  )   1.0 -105.0 35.0 2
!psi of residue 30
 assign (resid  30  and name n ) (resid  30  and name ca )
(resid  30  and name c  )(resid  31  and name n  )    1.0 0.0 35.0 2
!
!
! phi of residue 31
 assign (resid  30  and name c ) (resid  31  and name n  )
(resid  31  and name ca ) (resid  31  and name c  )   1.0 -60.0 20.0 2
!psi of residue 31
 assign (resid  31  and name n ) (resid  31  and name ca )
(resid  31  and name c  )(resid  32  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 32
 assign (resid  31  and name c ) (resid  32  and name n  )
(resid  32  and name ca ) (resid  32  and name c  )   1.0 -60.0 20.0 2
!psi of residue 32
 assign (resid  32  and name n ) (resid  32  and name ca )
(resid  32  and name c  )(resid  33  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 33
 assign (resid  32  and name c ) (resid  33  and name n  )
(resid  33  and name ca ) (resid  33  and name c  )   1.0 -60.0 20.0 2
!psi of residue 33
 assign (resid  33  and name n ) (resid  33  and name ca )
(resid  33  and name c  )(resid  34  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 34
 assign (resid  33  and name c ) (resid  34  and name n  )
(resid  34  and name ca ) (resid  34  and name c  )   1.0 -60.0 20.0 2
!psi of residue 34
 assign (resid  34  and name n ) (resid  34  and name ca )
(resid  34  and name c  )(resid  35  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 35
 assign (resid  34  and name c ) (resid  35  and name n  )
(resid  35  and name ca ) (resid  35  and name c  )   1.0 -60.0 20.0 2
!psi of residue 35
 assign (resid  35  and name n ) (resid  35  and name ca )
(resid  35  and name c  )(resid  36  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 36
 assign (resid  35  and name c ) (resid  36  and name n  )
(resid  36  and name ca ) (resid  36  and name c  )   1.0 -60.0 20.0 2
!psi of residue 36
 assign (resid  36  and name n ) (resid  36  and name ca )
(resid  36  and name c  )(resid  37  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 37
 assign (resid  36  and name c ) (resid  37  and name n  )
(resid  37  and name ca ) (resid  37  and name c  )   1.0 -60.0 20.0 2
!psi of residue 37
 assign (resid  37  and name n ) (resid  37  and name ca )
(resid  37  and name c  )(resid  38  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 38
 assign (resid  37  and name c ) (resid  38  and name n  )
(resid  38  and name ca ) (resid  38  and name c  )   1.0 -60.0 20.0 2
!psi of residue 38
 assign (resid  38  and name n ) (resid  38  and name ca )
(resid  38  and name c  )(resid  39  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 39
 assign (resid  38  and name c ) (resid  39  and name n  )
(resid  39  and name ca ) (resid  39  and name c  )   1.0 -60.0 20.0 2
!psi of residue 39
 assign (resid  39  and name n ) (resid  39  and name ca )
(resid  39  and name c  )(resid  40  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 40
 assign (resid  39  and name c ) (resid  40  and name n  )
(resid  40  and name ca ) (resid  40  and name c  )   1.0 -60.0 20.0 2
!psi of residue 40
 assign (resid  40  and name n ) (resid  40  and name ca )
(resid  40  and name c  )(resid  41  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 41
 assign (resid  40  and name c ) (resid  41  and name n  )
(resid  41  and name ca ) (resid  41  and name c  )   1.0 -60.0 20.0 2
!psi of residue 41
 assign (resid  41  and name n ) (resid  41  and name ca )
(resid  41  and name c  )(resid  42  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 42
 assign (resid  41  and name c ) (resid  42  and name n  )
(resid  42  and name ca ) (resid  42  and name c  )   1.0 -60.0 20.0 2
!psi of residue 42
 assign (resid  42  and name n ) (resid  42  and name ca )
(resid  42  and name c  )(resid  43  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 43
 assign (resid  42  and name c ) (resid  43  and name n  )
(resid  43  and name ca ) (resid  43  and name c  )   1.0 -60.0 20.0 2
!psi of residue 43
 assign (resid  43  and name n ) (resid  43  and name ca )
(resid  43  and name c  )(resid  44  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 44
 assign (resid  43  and name c ) (resid  44  and name n  )
(resid  44  and name ca ) (resid  44  and name c  )   1.0 -60.0 20.0 2
!psi of residue 44
 assign (resid  44  and name n ) (resid  44  and name ca )
(resid  44  and name c  )(resid  45  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 45
 assign (resid  44  and name c ) (resid  45  and name n  )
(resid  45  and name ca ) (resid  45  and name c  )   1.0 -60.0 20.0 2
!psi of residue 45
 assign (resid  45  and name n ) (resid  45  and name ca )
(resid  45  and name c  )(resid  46  and name n  )    1.0 -40.0 20.0 2
!
!
! phi of residue 46
 assign (resid  45  and name c ) (resid  46  and name n  )
(resid  46  and name ca ) (resid  46  and name c  )   1.0 -100.0 40.0 2
!psi of residue 46
 assign (resid  46  and name n ) (resid  46  and name ca )
(resid  46  and name c  )(resid  47  and name n  )    1.0 -25.0 30.0 2


! phi of residue 47
 assign (resid  46  and name c ) (resid  47  and name n  )
(resid  47  and name ca ) (resid  47  and name c  )   1.0 -90.0 70.0 2

!

!chi restraints
!Y4
assign (resid 4 and name  N) (resid 4 and name  CA)
       (resid 4 and name CB) (resid 4 and name  CG)   1 -60.00 20.00  2

assign (resid 4 and name CA) (resid 4 and name  CB)
       (resid 4 and name CG) (resid 4 and name  CD1)   1 90.00 30.00  2

!D6
assign (resid 6 and name  N) (resid 6 and name  CA)
       (resid 6 and name CB) (resid 6 and name  CG)   1 -60.00 20.00  2

assign (resid 6 and name ca) (resid 6 and name cb)
       (resid 6 and name cg) (resid 6 and name od1) 1.0 0.0 90.0 2

!L7
assign (resid 7 and name  N) (resid 7 and name  CA)
       (resid 7 and name CB) (resid 7 and name  CG)   1 -60.00 20.00  2

assign (resid 7 and name CA) (resid 7 and name  CB)
       (resid 7 and name CG) (resid 7 and name  CD1)   1 180.00 20.00  2

!S8
assign (resid 8 and name  N) (resid 8 and name  CA)
       (resid 8 and name CB) (resid 8 and name  SG)   1 -60.00 20.00  2

!T10
assign (resid 10 and name  N) (resid 10 and name  CA)
       (resid 10 and name CB) (resid 10 and name  OG1)   1 -60.00 20.00  2

!E11
assign (resid 11 and name  N) (resid 11 and name  CA)
       (resid 11 and name CB) (resid 11 and name  CG)   1 -60.00 20.00  2
assign (resid 11 and name cb) (resid 11 and name cg)
       (resid 11 and name cd) (resid 11 and name oe1) 1.0 0.0 90.0 2


!L12
assign (resid 12 and name  N) (resid 12 and name  CA)
       (resid 12 and name CB) (resid 12 and name  CG)   1 180.00 20.00  2

assign (resid 12 and name CA) (resid 12 and name  CB)
       (resid 12 and name CG) (resid 12 and name  CD1)   1 60.00 20.00  2

!T13
assign (resid 13 and name  N) (resid 13 and name  CA)
       (resid 13 and name CB) (resid 13 and name  OG1)   1 -60.00 20.00  2

!T14
assign (resid 14 and name  N) (resid 14 and name  CA)
       (resid 14 and name CB) (resid 14 and name  OG1)   1 180.00 20.00  2

!L15
assign (resid 15 and name  N) (resid 15 and name  CA)
       (resid 15 and name CB) (resid 15 and name  CG)   1 -60.00 20.00  2

assign (resid 15 and name CA) (resid 15 and name  CB)
       (resid 15 and name CG) (resid 15 and name  CD1)   1 180.00 20.00  2

!L16
assign (resid 16 and name  N) (resid 16 and name  CA)
       (resid 16 and name CB) (resid 16 and name  CG)   1 -60.00 20.00  2

assign (resid 16 and name CA) (resid 16 and name  CB)
       (resid 16 and name CG) (resid 16 and name  CD1)   1 180.0 10.0 2 !1 120.00 80.00  2

!R18
assign (resid 18 and name  N) (resid 18 and name  CA)
       (resid 18 and name CB) (resid 18 and name  CG)   1 180.00 20.00  2

!Y19
!chi1
assign (resid 19 and name  N) (resid 19 and name  CA)
       (resid 19 and name CB) (resid 19 and name  CG)   1 -60.00 20.00  2
assign (resid 19 and name  CA) (resid 19 and name  CB)
       (resid 19 and name CG) (resid 19 and name  CD1)   1 90.00 30.00  2
!!N20
!chi1
assign (resid 20 and name  N) (resid 20 and name  CA)
       (resid 20 and name CB) (resid 20 and name  CG)   1 -60.00 20.00  2
!I21
!chi1
assign (resid 21 and name  N) (resid 21 and name  CA)
       (resid 21 and name CB) (resid 21 and name  CG1)   1 -60.00 20.00  2
assign (resid 21 and name  CA) (resid 21 and name  CB)
       (resid 21 and name CG1) (resid 21 and name  CD1)   1 180.00 20.00  2

!H23
!chi1
assign (resid 23 and name  N) (resid 23 and name  CA)
       (resid 23 and name CB) (resid 23 and name  CG)   1  60.00 20.00  2

assign (resid 23 and name ca) (resid 23 and name cb)
       (resid 23 and name cg) (resid 23 and name cd1) 1.0 -90.0 30.0 2

!V26
!chi1
assign (resid 26 and name  N) (resid 26 and name  CA)
       (resid 26 and name CB) (resid 26 and name  CG1)   1 180.00 20.00  2

!V27
!chi1
assign (resid 27 and name  N) (resid 27 and name  CA)
       (resid 27 and name CB) (resid 27 and name  CG1)   1  60.00 20.00  2

!S29
!chi1
assign (resid 29 and name  N) (resid 29 and name  CA)
       (resid 29 and name CB) (resid 29 and name  SG )   1 60.00 20.00  2

!T30
!chi1
assign (resid 30 and name  N) (resid 30 and name  CA)
       (resid 30 and name CB) (resid 30 and name  OG1)   1 60.00 20.00  2
!L33
!chi1
assign (resid 33 and name  N) (resid 33 and name  CA)
       (resid 33 and name CB) (resid 33 and name  CG)   1 180.00 20.00  2
assign (resid 33 and name  CA) (resid 33 and name  CB)
       (resid 33 and name CG) (resid 33 and name  CD1)   1 60.00 20.00  2

!Y34
assign (resid 34 and name  N) (resid 34 and name  CA)
       (resid 34 and name CB) (resid 34 and name  CG )   1 -60.00 20.00  2
assign (resid 34 and name  CA) (resid 34 and name  CB)
       (resid 34 and name CG) (resid 34 and name  CD1)   1 90.00 30.00  2
!E35
!chi1
assign (resid 35 and name  N) (resid 35 and name  CA)
       (resid 35 and name CB) (resid 35 and name  CG)   1 -60.00 20.00  2
assign (resid 35 and name cb) (resid 35 and name cg)
       (resid 35 and name cd) (resid 35 and name oe1) 1.0 0.0 90.0 2
!K36
!chi1
assign (resid 36 and name  N) (resid 36 and name  CA)
       (resid 36 and name CB) (resid 36 and name  CG)   1 180.00 20.00  2
!K37
!chi1
assign (resid 37 and name  N) (resid 37 and name  CA)
       (resid 37 and name CB) (resid 37 and name  CG)   1 -60.00 20.00  2
!I38
!chi1
assign (resid 38 and name  N) (resid 38 and name  CA)
       (resid 38 and name CB) (resid 38 and name  CG1)   1 -60.00 20.00  2
assign (resid 38 and name  CA) (resid 38 and name  CB)
       (resid 38 and name CG1) (resid 38 and name  CD1)   1 180.00 20.00  2

F39
!chi1
assign (resid 39 and name  N) (resid 39 and name  CA)
       (resid 39 and name CB) (resid 39 and name  CG)   1 180.00 20.00  2
assign (resid 39 and name  CA) (resid 39 and name  CB)
       (resid 39 and name CG) (resid 39 and name  CD1)   1 90.00 30.00  2
!E40
!chi1
assign (resid 40 and name  N) (resid 40 and name  CA)
       (resid 40 and name CB) (resid 40 and name  CG)   1 180.00 20.00  2
Y41
!chi1
assign (resid 41 and name  N) (resid 41 and name  CA)
       (resid 41 and name CB) (resid 41 and name  CG)   1 180.00 20.00  2
assign (resid 41 and name  CA) (resid 41 and name  CB)
       (resid 41 and name CG) (resid 41 and name  CD1)   1 90.00 30.00  2

!E42
!chi1
assign (resid 42 and name  N) (resid 42 and name  CA)
       (resid 42 and name CB) (resid 42 and name  CG)   1 -60.00 20.00  2

!T43
!chi1
assign (resid 43 and name  N) (resid 43 and name  CA)
       (resid 43 and name CB) (resid 43 and name  OG1)   1 -60.00 20.00  2

R45
!chi1
assign (resid 45 and name  N) (resid 45 and name  CA)
       (resid 45 and name CB) (resid 45 and name  CG)   1 -60.00 20.00  2




!13Calpha/Cbeta shifts

! H1
assign (resid   0 and name c ) (resid   1 and name n )
       (resid   1 and name ca) (resid   1 and name c )
       (resid   2 and name n )                            56.1   29.6
! D2
assign (resid   1 and name c ) (resid   2 and name n )
       (resid   2 and name ca) (resid   2 and name c )
       (resid   3 and name n )                            54.6   41.0
! N3
assign (resid   2 and name c ) (resid   3 and name n )
       (resid   3 and name ca) (resid   3 and name c )
       (resid   4 and name n )                            53.8   38.6
! Y4
assign (resid   3 and name c ) (resid   4 and name n )
       (resid   4 and name ca) (resid   4 and name c )
       (resid   5 and name n )                            58.5   38.2
! A5
assign (resid   4 and name c ) (resid   5 and name n )
       (resid   5 and name ca) (resid   5 and name c )
       (resid   6 and name n )                            54.3   19.0
! D6
assign (resid   5 and name c ) (resid   6 and name n )
       (resid   6 and name ca) (resid   6 and name c )
       (resid   7 and name n )                            54.4   41.0
! L7
assign (resid   6 and name c ) (resid   7 and name n )
       (resid   7 and name ca) (resid   7 and name c )
       (resid   8 and name n )                            54.6   42.4
! S8
assign (resid   7 and name c ) (resid   8 and name n )
       (resid   8 and name ca) (resid   8 and name c )
       (resid   9 and name n )                            57.5   65.1
! D9
assign (resid   8 and name c ) (resid   9 and name n )
       (resid   9 and name ca) (resid   9 and name c )
       (resid  10 and name n )                            58.5   39.7
! T10
assign (resid   9 and name c ) (resid  10 and name n )
       (resid  10 and name ca) (resid  10 and name c )
       (resid  11 and name n )                            66.3   68.6
! E11
assign (resid  10 and name c ) (resid  11 and name n )
       (resid  11 and name ca) (resid  11 and name c )
       (resid  12 and name n )                            59.6   30.4
! L12
assign (resid  11 and name c ) (resid  12 and name n )
       (resid  12 and name ca) (resid  12 and name c )
       (resid  13 and name n )                            58.3   42.2
! T13
assign (resid  12 and name c ) (resid  13 and name n )
       (resid  13 and name ca) (resid  13 and name c )
       (resid  14 and name n )                            67.3   68.4
! T14
assign (resid  13 and name c ) (resid  14 and name n )
       (resid  14 and name ca) (resid  14 and name c )
       (resid  15 and name n )                            67.1   68.4
! L15
assign (resid  14 and name c ) (resid  15 and name n )
       (resid  15 and name ca) (resid  15 and name c )
       (resid  16 and name n )                            58.1   41.7
! L16
assign (resid  15 and name c ) (resid  16 and name n )
       (resid  16 and name ca) (resid  16 and name c )
       (resid  17 and name n )                            58.6   40.9
! R17
assign (resid  16 and name c ) (resid  17 and name n )
       (resid  17 and name ca) (resid  17 and name c )
       (resid  18 and name n )                            58.8   30.3
! R18
assign (resid  17 and name c ) (resid  18 and name n )
       (resid  18 and name ca) (resid  18 and name c )
       (resid  19 and name n )                            59.1   30.2
! Y19
assign (resid  18 and name c ) (resid  19 and name n )
       (resid  19 and name ca) (resid  19 and name c )
       (resid  20 and name n )                            54.1   37.1
! N20
assign (resid  19 and name c ) (resid  20 and name n )
       (resid  20 and name ca) (resid  20 and name c )
       (resid  21 and name n )                            54.1   37.4
! I21
assign (resid  20 and name c ) (resid  21 and name n )
       (resid  21 and name ca) (resid  21 and name c )
       (resid  22 and name n )                            58.9   39.8
! P22
assign (resid  21 and name c ) (resid  22 and name n )
       (resid  22 and name ca) (resid  22 and name c )
       (resid  23 and name n )                            63.3   32.0
! H23
assign (resid  22 and name c ) (resid  23 and name n )
       (resid  23 and name ca) (resid  23 and name c )
       (resid  24 and name n )                            55.8   31.3
! G24
assign (resid  23 and name c ) (resid  24 and name n )
       (resid  24 and name ca) (resid  24 and name c )
       (resid  25 and name n )                            43.6   0.00 
! P25
assign (resid  24 and name c ) (resid  25 and name n )
       (resid  25 and name ca) (resid  25 and name c )
       (resid  26 and name n )                            63.7   32.1
! V26
assign (resid  25 and name c ) (resid  26 and name n )
       (resid  26 and name ca) (resid  26 and name c )
       (resid  27 and name n )                            63.4   31.1
! V27
assign (resid  26 and name c ) (resid  27 and name n )
       (resid  27 and name ca) (resid  27 and name c )
       (resid  28 and name n )                            59.3   35.8
! G28
assign (resid  27 and name c ) (resid  28 and name n )
       (resid  28 and name ca) (resid  28 and name c )
       (resid  29 and name n )                            48.4   0.00 
! S29
assign (resid  28 and name c ) (resid  29 and name n )
       (resid  29 and name ca) (resid  29 and name c )
       (resid  30 and name n )                            60.2   63.2
! T30
assign (resid  29 and name c ) (resid  30 and name n )
       (resid  30 and name ca) (resid  30 and name c )
       (resid  31 and name n )                            61.2   70.5
! R31
assign (resid  30 and name c ) (resid  31 and name n )
       (resid  31 and name ca) (resid  31 and name c )
       (resid  32 and name n )                            60.3   29.8
! R32
assign (resid  31 and name c ) (resid  32 and name n )
       (resid  32 and name ca) (resid  32 and name c )
       (resid  33 and name n )                            59.1   29.4
! L33
assign (resid  32 and name c ) (resid  33 and name n )
       (resid  33 and name ca) (resid  33 and name c )
       (resid  34 and name n )                            58.0   41.3
! Y34
assign (resid  33 and name c ) (resid  34 and name n )
       (resid  34 and name ca) (resid  34 and name c )
       (resid  35 and name n )                            61.2   37.9
! E35
assign (resid  34 and name c ) (resid  35 and name n )
       (resid  35 and name ca) (resid  35 and name c )
       (resid  36 and name n )                            60.3   29.8
! K36
assign (resid  35 and name c ) (resid  36 and name n )
       (resid  36 and name ca) (resid  36 and name c )
       (resid  37 and name n )                            59.9   32.2
! K37
assign (resid  36 and name c ) (resid  37 and name n )
       (resid  37 and name ca) (resid  37 and name c )
       (resid  38 and name n )                            59.2   32.7
! I38
assign (resid  37 and name c ) (resid  38 and name n )
       (resid  38 and name ca) (resid  38 and name c )
       (resid  39 and name n )                            65.3   37.6
! F39
assign (resid  38 and name c ) (resid  39 and name n )
       (resid  39 and name ca) (resid  39 and name c )
       (resid  40 and name n )                            61.3   39.3
! E40
assign (resid  39 and name c ) (resid  40 and name n )
       (resid  40 and name ca) (resid  40 and name c )
       (resid  41 and name n )                            59.6   29.9
! Y41
assign (resid  40 and name c ) (resid  41 and name n )
       (resid  41 and name ca) (resid  41 and name c )
       (resid  42 and name n )                            61.9   39.0
! E42
assign (resid  41 and name c ) (resid  42 and name n )
       (resid  42 and name ca) (resid  42 and name c )
       (resid  43 and name n )                            59.7   29.9
! T43
assign (resid  42 and name c ) (resid  43 and name n )
       (resid  43 and name ca) (resid  43 and name c )
       (resid  44 and name n )                            64.4   69.5
! Q44
assign (resid  43 and name c ) (resid  44 and name n )
       (resid  44 and name ca) (resid  44 and name c )
       (resid  45 and name n )                            56.7   28.9
! R45
assign (resid  44 and name c ) (resid  45 and name n )
       (resid  45 and name ca) (resid  45 and name c )
       (resid  46 and name n )                            56.4   30.3
! R46
assign (resid  45 and name c ) (resid  46 and name n )
       (resid  46 and name ca) (resid  46 and name c )
       (resid  47 and name n )                            56.3   30.6
! R47
assign (resid  46 and name c ) (resid  47 and name n )
       (resid  47 and name ca) (resid  47 and name c )
       (resid  48 and name n )                            57.6   31.7




!Residual dipolar couplings: normalized to NH
!Da(NH) = 13.5 Hz, rhombicity = 0.57

!NH
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 2    and name N   )
       ( resid 2    and name HN  )  0.0100  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 3    and name N   )
       ( resid 3    and name HN  )  2.9200  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 4    and name N   )
       ( resid 4    and name HN  )  10.5700  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 5    and name N   )
       ( resid 5    and name HN  )  0.1800  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 6    and name N   )
       ( resid 6    and name HN  )  -13.3200  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 8    and name N   )
       ( resid 8    and name HN  )  21.2200  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 9    and name N   )
       ( resid 9    and name HN  )  -22.3500  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 10   and name N   )
       ( resid 10   and name HN  )  -23.6700  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 11   and name N   )
       ( resid 11   and name HN  )  -20.1800  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 12   and name N   )
       ( resid 12   and name HN  )  -22.8600  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 13   and name N   )
       ( resid 13   and name HN  )  -23.8600  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 14   and name N   )
       ( resid 14   and name HN  )  -22.8000  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 15   and name N   )
       ( resid 15   and name HN  )  -18.8500  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 17   and name N   )
       ( resid 17   and name HN  )  -23.3400  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 18   and name N   )
       ( resid 18   and name HN  )  -21.8500  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 19   and name N   )
       ( resid 19   and name HN  )  -18.3900  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 20   and name N   )
       ( resid 20   and name HN  )  -2.9900  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 21   and name N   )
       ( resid 21   and name HN  )  -3.4400  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 23   and name N   )
       ( resid 23   and name HN  )  8.7100  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 24   and name N   )
       ( resid 24   and name HN  )  5.9700  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 26   and name N   )
       ( resid 26   and name HN  )  18.0500  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 27   and name N   )
       ( resid 27   and name HN  )  -7.6000  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 28   and name N   )
       ( resid 28   and name HN  )  -8.6000  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 30   and name N   )
       ( resid 30   and name HN  )  6.7700  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 31   and name N   )
       ( resid 31   and name HN  )  -19.2100  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 32   and name N   )
       ( resid 32   and name HN  )  -5.4200  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 34   and name N   )
       ( resid 34   and name HN  )  -21.0300  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 35   and name N   )
       ( resid 35   and name HN  )  -6.4700  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 36   and name N   )
       ( resid 36   and name HN  )  1.3000  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 38   and name N   )
       ( resid 38   and name HN  )  -22.0400  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 39   and name N   )
       ( resid 39   and name HN  )  -1.9200  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 40   and name N   )
       ( resid 40   and name HN  )  -6.4200  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 41   and name N   )
       ( resid 41   and name HN  )  -17.6500  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 42   and name N   )
       ( resid 42   and name HN  )  -13.0400  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 43   and name N   )
       ( resid 43   and name HN  )  8.1900  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 45   and name N   )
       ( resid 45   and name HN  )  -11.2200  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 46   and name N   )
       ( resid 46   and name HN  )  4.5200  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 47   and name N   )
       ( resid 47   and name HN  )  1.8700  0.2000

!NCO

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 2    and name C   )
       ( resid 3    and name N   )  -12.0350  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 3    and name C   )
       ( resid 4    and name N   )  5.4780  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 4    and name C   )
       ( resid 5    and name N   )  -2.6560  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 5    and name C   )
       ( resid 6    and name N   )  16.9320  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 7    and name C   )
       ( resid 8    and name N   )  11.7030  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 8    and name C   )
       ( resid 9    and name N   )  0.2490  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 9    and name C   )
       ( resid 10   and name N   )  15.3550  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 10   and name C   )
       ( resid 11   and name N   )  -0.8300  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 11   and name C   )
       ( resid 12   and name N   )  23.4060  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 12   and name C   )
       ( resid 13   and name N   )  -3.6520  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 13   and name C   )
       ( resid 14   and name N   )  19.4220  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 14   and name C   )
       ( resid 15   and name N   )  7.6360  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 16   and name C   )
       ( resid 17   and name N   )  10.2090  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 17   and name C   )
       ( resid 18   and name N   )  4.6480  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 18   and name C   )
       ( resid 19   and name N   )  25.1490  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 19   and name C   )
       ( resid 20   and name N   )  -1.6600  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 20   and name C   )
       ( resid 21   and name N   )  -19.5880  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 22   and name C   )
       ( resid 23   and name N   )  -12.7820  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 23   and name C   )
       ( resid 24   and name N   )  -3.4860  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 25   and name C   )
       ( resid 26   and name N   )  9.7110  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 26   and name C   )
       ( resid 27   and name N   )  18.3430  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 29   and name C   )
       ( resid 30   and name N   )  15.1060  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 30   and name C   )
       ( resid 31   and name N   )  -10.5410  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 31   and name C   )
       ( resid 32   and name N   )  19.0900  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 33   and name C   )
       ( resid 34   and name N   )  5.3120  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 34   and name C   )
       ( resid 35   and name N   )  -12.0350  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 35   and name C   )
       ( resid 36   and name N   )  24.2360  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 38   and name C   )
       ( resid 39   and name N   )  9.8770  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 39   and name C   )
       ( resid 40   and name N   )  8.8810  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 40   and name C   )
       ( resid 41   and name N   )  9.9600  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 41   and name C   )
       ( resid 42   and name N   )  -15.6870  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 42   and name C   )
       ( resid 43   and name N   )  26.6430  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 43   and name C   )
       ( resid 44   and name N   )  -2.4900  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 44   and name C   )
       ( resid 45   and name N   )  5.5610  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 45   and name C   )
       ( resid 46   and name N   )  2.7390  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 46   and name C   )
       ( resid 47   and name N   )  0.8300  0.2000



!HNCO

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 2    and name C   )
       ( resid 3    and name HN  )  -9.2412  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 3    and name C   )
       ( resid 4    and name HN  )  9.6696  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 4    and name C   )
       ( resid 5    and name HN  )  3.1518  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 5    and name C   )
       ( resid 6    and name HN  )  3.3966  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 7    and name C   )
       ( resid 8    and name HN  )  23.4396  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 8    and name C   )
       ( resid 9    and name HN  )  -1.4382  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 9    and name C   )
       ( resid 10   and name HN  )  -3.0906  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 10   and name C   )
       ( resid 11   and name HN  )  -8.5986  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 11   and name C   )
       ( resid 12   and name HN  )  2.6316  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 12   and name C   )
       ( resid 13   and name HN  )  -13.6782  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 13   and name C   )
       ( resid 14   and name HN  )  -3.1518  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 14   and name C   )
       ( resid 15   and name HN  )  -0.0918  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 16   and name C   )
       ( resid 17   and name HN  )  -5.7528  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 17   and name C   )
       ( resid 18   and name HN  )  -8.7822  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 18   and name C   )
       ( resid 19   and name HN  )  8.4762  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 19   and name C   )
       ( resid 20   and name HN  )  -3.4578  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 20   and name C   )
       ( resid 21   and name HN  )  -20.6244  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 22   and name C   )
       ( resid 23   and name HN  )  0.6732  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 23   and name C   )
       ( resid 24   and name HN  )  6.1506  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 25   and name C   )
       ( resid 26   and name HN  )  17.0748  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 26   and name C   )
       ( resid 27   and name HN  )  20.3184  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 29   and name C   )
       ( resid 30   and name HN  )  21.1752  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 30   and name C   )
       ( resid 31   and name HN  )  -19.0638  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 31   and name C   )
       ( resid 32   and name HN  )  9.2412  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 33   and name C   )
       ( resid 34   and name HN  )  -10.0980  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 34   and name C   )
       ( resid 35   and name HN  )  -18.6354  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 35   and name C   )
       ( resid 36   and name HN  )  19.7676  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 38   and name C   )
       ( resid 39   and name HN  )  3.8556  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 39   and name C   )
       ( resid 40   and name HN  )  12.7908  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 40   and name C   )
       ( resid 41   and name HN  )  -5.7834  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 41   and name C   )
       ( resid 42   and name HN  )  -21.8484  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 42   and name C   )
       ( resid 43   and name HN  )  18.2682  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 43   and name C   )
       ( resid 44   and name HN  )  -0.3060  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 44   and name C   )
       ( resid 45   and name HN  )  -7.1910  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 45   and name C   )
       ( resid 46   and name HN  )  6.4566  0.2000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( resid 46   and name C   )
       ( resid 47   and name HN  )  3.2130  0.2000


  Entry H atom name         Submitted Coord H atom name
    1   1H    HIS   1          HT1       HIS   1  22.646 -23.912 -10.224
    2   2H    HIS   1          HT2       HIS   1  23.889 -24.855 -10.897
    3   3H    HIS   1          HT3       HIS   1  22.568 -25.602 -10.153
    4    HA   HIS   1           HA       HIS   1  22.780 -25.269 -12.785
    5   1HB   HIS   1          HB2       HIS   1  19.979 -24.941 -12.019
    6   2HB   HIS   1          HB1       HIS   1  20.777 -26.325 -12.749
    7    HD1  HIS   1           HD1      HIS   1  21.604 -24.989  -9.279
    8    HD2  HIS   1           HD2      HIS   1  19.704 -28.251 -11.051
    9    HE1  HIS   1           HE1      HIS   1  21.121 -26.640  -7.417
   10    HE2  HIS   1           HE2      HIS   1  19.962 -28.625  -8.486
   11    H    ASP   2           HN       ASP   2  21.674 -22.850 -10.576
   12    HA   ASP   2           HA       ASP   2  20.606 -21.043 -12.622
   13   1HB   ASP   2          HB2       ASP   2  21.169 -20.802  -9.676
   14   2HB   ASP   2          HB1       ASP   2  20.923 -19.340 -10.631
   15    H    ASN   3           HN       ASN   3  21.694 -19.207 -13.477
   16    HA   ASN   3           HA       ASN   3  24.329 -19.415 -14.239
   17   1HB   ASN   3          HB2       ASN   3  22.364 -17.288 -14.122
   18   2HB   ASN   3          HB1       ASN   3  23.947 -16.629 -13.723
   19   1HD2  ASN   3          HD21      ASN   3  22.703 -15.865 -16.140
   20   2HD2  ASN   3          HD22      ASN   3  23.549 -16.545 -17.444
   21    H    TYR   4           HN       TYR   4  23.216 -17.642 -11.336
   22    HA   TYR   4           HA       TYR   4  25.931 -17.251 -10.398
   23   1HB   TYR   4          HB2       TYR   4  23.273 -17.018  -8.955
   24   2HB   TYR   4          HB1       TYR   4  24.824 -16.453  -8.326
   25    HD1  TYR   4           HD1      TYR   4  22.356 -16.021 -11.069
   26    HD2  TYR   4           HD2      TYR   4  25.822 -14.423  -9.100
   27    HE1  TYR   4           HE1      TYR   4  22.126 -13.923 -12.369
   28    HE2  TYR   4           HE2      TYR   4  25.590 -12.322 -10.398
   29    HH   TYR   4           HH       TYR   4  23.762 -11.083 -11.576
   30    H    ALA   5           HN       ALA   5  23.700 -19.890 -10.229
   31    HA   ALA   5           HA       ALA   5  24.739 -21.013  -7.764
   32   1HB   ALA   5          HB1       ALA   5  22.640 -21.863  -8.298
   33   2HB   ALA   5          HB2       ALA   5  23.698 -23.171  -8.832
   34   3HB   ALA   5          HB3       ALA   5  23.053 -22.029  -9.989
   35    H    ASP   6           HN       ASP   6  25.863 -20.975 -11.063
   36    HA   ASP   6           HA       ASP   6  27.525 -23.366 -10.722
   37   1HB   ASP   6          HB2       ASP   6  27.549 -21.183 -12.820
   38   2HB   ASP   6          HB1       ASP   6  28.592 -22.606 -12.865
   39    H    LEU   7           HN       LEU   7  27.728 -20.219  -9.597
   40    HA   LEU   7           HA       LEU   7  30.618 -19.902  -9.753
   41   1HB   LEU   7          HB2       LEU   7  28.638 -18.497  -7.929
   42   2HB   LEU   7          HB1       LEU   7  30.259 -17.945  -8.346
   43    HG   LEU   7           HG       LEU   7  27.994 -18.319 -10.337
   44   1HD1  LEU   7          HD11      LEU   7  29.195 -15.757  -9.252
   45   2HD1  LEU   7          HD12      LEU   7  27.660 -16.434  -8.715
   46   3HD1  LEU   7          HD13      LEU   7  27.851 -15.894 -10.383
   47   1HD2  LEU   7          HD21      LEU   7  30.085 -18.575 -11.483
   48   2HD2  LEU   7          HD22      LEU   7  30.825 -17.261 -10.568
   49   3HD2  LEU   7          HD23      LEU   7  29.581 -16.911 -11.768
   50    H    SER   8           HN       SER   8  32.097 -20.393  -8.161
   51    HA   SER   8           HA       SER   8  31.252 -22.395  -6.183
   52   1HB   SER   8          HB2       SER   8  33.296 -23.041  -7.027
   53   2HB   SER   8          HB1       SER   8  33.850 -21.386  -7.244
   54    HG   SER   8           HG       SER   8  34.596 -21.383  -5.267
   55    H    ASP   9           HN       ASP   9  31.775 -22.155  -3.859
   56    HA   ASP   9           HA       ASP   9  30.771 -19.838  -2.658
   57   1HB   ASP   9          HB2       ASP   9  32.585 -22.021  -1.711
   58   2HB   ASP   9          HB1       ASP   9  32.350 -20.622  -0.665
   59    H    THR  10           HN       THR  10  34.210 -20.576  -3.296
   60    HA   THR  10           HA       THR  10  35.242 -18.213  -2.084
   61    HB   THR  10           HB       THR  10  36.417 -19.662  -4.474
   62    HG1  THR  10           HG1      THR  10  35.809 -20.707  -2.218
   63   1HG2  THR  10          HG21      THR  10  37.609 -17.645  -4.079
   64   2HG2  THR  10          HG22      THR  10  38.553 -18.901  -3.276
   65   3HG2  THR  10          HG23      THR  10  37.510 -17.840  -2.329
   66    H    GLU  11           HN       GLU  11  34.196 -18.848  -5.422
   67    HA   GLU  11           HA       GLU  11  34.886 -16.201  -6.355
   68   1HB   GLU  11          HB2       GLU  11  32.933 -18.202  -7.524
   69   2HB   GLU  11          HB1       GLU  11  33.586 -16.788  -8.354
   70   1HG   GLU  11          HG2       GLU  11  35.912 -17.878  -7.616
   71   2HG   GLU  11          HG1       GLU  11  34.944 -19.351  -7.616
   72    H    LEU  12           HN       LEU  12  31.943 -17.638  -5.034
   73    HA   LEU  12           HA       LEU  12  30.243 -15.417  -5.646
   74   1HB   LEU  12          HB2       LEU  12  29.604 -17.777  -4.794
   75   2HB   LEU  12          HB1       LEU  12  29.943 -17.140  -3.188
   76    HG   LEU  12           HG       LEU  12  28.340 -15.197  -3.883
   77   1HD1  LEU  12          HD11      LEU  12  27.543 -17.391  -5.827
   78   2HD1  LEU  12          HD12      LEU  12  28.168 -15.804  -6.264
   79   3HD1  LEU  12          HD13      LEU  12  26.599 -15.951  -5.493
   80   1HD2  LEU  12          HD21      LEU  12  27.329 -16.376  -2.207
   81   2HD2  LEU  12          HD22      LEU  12  27.804 -17.934  -2.882
   82   3HD2  LEU  12          HD23      LEU  12  26.376 -17.105  -3.498
   83    H    THR  13           HN       THR  13  32.235 -16.182  -2.809
   84    HA   THR  13           HA       THR  13  31.483 -13.965  -1.196
   85    HB   THR  13           HB       THR  13  34.158 -15.389  -1.323
   86    HG1  THR  13           HG1      THR  13  31.893 -16.410  -0.830
   87   1HG2  THR  13          HG21      THR  13  34.028 -14.695   1.193
   88   2HG2  THR  13          HG22      THR  13  32.873 -13.489   0.625
   89   3HG2  THR  13          HG23      THR  13  34.525 -13.490   0.005
   90    H    THR  14           HN       THR  14  34.162 -14.277  -3.571
   91    HA   THR  14           HA       THR  14  35.179 -11.649  -3.085
   92    HB   THR  14           HB       THR  14  36.338 -13.543  -4.374
   93    HG1  THR  14           HG1      THR  14  36.204 -10.952  -5.510
   94   1HG2  THR  14          HG21      THR  14  34.157 -13.440  -5.989
   95   2HG2  THR  14          HG22      THR  14  35.706 -14.083  -6.497
   96   3HG2  THR  14          HG23      THR  14  35.261 -12.424  -6.890
   97    H    LEU  15           HN       LEU  15  32.519 -12.824  -5.080
   98    HA   LEU  15           HA       LEU  15  32.212 -10.430  -6.646
   99   1HB   LEU  15          HB2       LEU  15  30.340 -12.688  -5.939
  100   2HB   LEU  15          HB1       LEU  15  29.821 -11.328  -6.931
  101    HG   LEU  15           HG       LEU  15  32.272 -12.979  -7.568
  102   1HD1  LEU  15          HD11      LEU  15  31.009 -14.607  -8.475
  103   2HD1  LEU  15          HD12      LEU  15  30.025 -13.442  -9.357
  104   3HD1  LEU  15          HD13      LEU  15  29.598 -13.883  -7.706
  105   1HD2  LEU  15          HD21      LEU  15  30.991 -11.781  -9.852
  106   2HD2  LEU  15          HD22      LEU  15  32.589 -11.446  -9.194
  107   3HD2  LEU  15          HD23      LEU  15  31.194 -10.535  -8.624
  108    H    LEU  16           HN       LEU  16  30.630 -11.541  -3.653
  109    HA   LEU  16           HA       LEU  16  28.879  -9.307  -3.350
  110   1HB   LEU  16          HB2       LEU  16  30.180 -11.146  -1.318
  111   2HB   LEU  16          HB1       LEU  16  28.999  -9.919  -0.872
  112    HG   LEU  16           HG       LEU  16  28.428 -12.040  -2.960
  113   1HD1  LEU  16          HD11      LEU  16  27.835 -12.052   0.018
  114   2HD1  LEU  16          HD12      LEU  16  28.918 -13.157  -0.828
  115   3HD1  LEU  16          HD13      LEU  16  27.184 -13.208  -1.144
  116   1HD2  LEU  16          HD21      LEU  16  26.785 -10.055  -1.366
  117   2HD2  LEU  16          HD22      LEU  16  26.051 -11.446  -2.159
  118   3HD2  LEU  16          HD23      LEU  16  26.875 -10.222  -3.116
  119    H    ARG  17           HN       ARG  17  32.202  -9.890  -2.434
  120    HA   ARG  17           HA       ARG  17  32.608  -7.557  -0.866
  121   1HB   ARG  17          HB2       ARG  17  34.164  -9.709  -1.888
  122   2HB   ARG  17          HB1       ARG  17  34.979  -8.234  -2.402
  123   1HG   ARG  17          HG2       ARG  17  34.722  -7.422  -0.001
  124   2HG   ARG  17          HG1       ARG  17  34.256  -9.072   0.408
  125   1HD   ARG  17          HD2       ARG  17  36.543  -9.513  -1.029
  126   2HD   ARG  17          HD1       ARG  17  36.913  -7.967  -0.288
  127    HE   ARG  17           HE       ARG  17  35.713  -9.900   1.570
  128   1HH1  ARG  17          HH21      ARG  17  38.618  -8.832   0.072
  129   2HH1  ARG  17          HH22      ARG  17  39.648  -9.656   1.194
  130   1HH2  ARG  17          HH11      ARG  17  37.018 -10.995   3.019
  131   2HH2  ARG  17          HH12      ARG  17  38.740 -10.887   2.865
  132    H    ARG  18           HN       ARG  18  33.131  -8.119  -4.366
  133    HA   ARG  18           HA       ARG  18  34.149  -5.593  -5.041
  134   1HB   ARG  18          HB2       ARG  18  34.035  -7.366  -6.692
  135   2HB   ARG  18          HB1       ARG  18  32.274  -7.403  -6.592
  136   1HG   ARG  18          HG2       ARG  18  32.185  -5.068  -7.444
  137   2HG   ARG  18          HG1       ARG  18  33.943  -5.057  -7.558
  138   1HD   ARG  18          HD2       ARG  18  33.086  -7.373  -8.948
  139   2HD   ARG  18          HD1       ARG  18  32.003  -6.080  -9.442
  140    HE   ARG  18           HE       ARG  18  34.637  -5.035  -9.493
  141   1HH1  ARG  18          HH21      ARG  18  32.719  -7.476 -10.977
  142   2HH1  ARG  18          HH22      ARG  18  33.636  -7.492 -12.446
  143   1HH2  ARG  18          HH11      ARG  18  35.846  -5.033 -11.394
  144   2HH2  ARG  18          HH12      ARG  18  35.411  -6.106 -12.682
  145    H    TYR  19           HN       TYR  19  30.752  -6.602  -4.576
  146    HA   TYR  19           HA       TYR  19  29.891  -3.858  -5.255
  147   1HB   TYR  19          HB2       TYR  19  28.158  -6.082  -4.180
  148   2HB   TYR  19          HB1       TYR  19  27.676  -4.706  -5.175
  149    HD1  TYR  19           HD1      TYR  19  28.200  -8.112  -5.318
  150    HD2  TYR  19           HD2      TYR  19  29.308  -4.527  -7.405
  151    HE1  TYR  19           HE1      TYR  19  28.642  -9.438  -7.365
  152    HE2  TYR  19           HE2      TYR  19  29.740  -5.852  -9.456
  153    HH   TYR  19           HH       TYR  19  28.621  -8.715 -10.066
  154    H    ASN  20           HN       ASN  20  31.253  -5.186  -2.595
  155    HA   ASN  20           HA       ASN  20  31.322  -4.552  -0.348
  156   1HB   ASN  20          HB2       ASN  20  29.734  -2.126  -1.256
  157   2HB   ASN  20          HB1       ASN  20  30.763  -2.255   0.169
  158   1HD2  ASN  20          HD21      ASN  20  32.764  -3.890  -1.481
  159   2HD2  ASN  20          HD22      ASN  20  33.595  -2.731  -2.402
  160    H    ILE  21           HN       ILE  21  29.326  -6.395  -0.990
  161    HA   ILE  21           HA       ILE  21  26.887  -5.397   0.391
  162    HB   ILE  21           HB       ILE  21  27.415  -7.794  -1.367
  163   1HG1  ILE  21          HG12      ILE  21  25.290  -5.644  -1.542
  164   2HG1  ILE  21          HG11      ILE  21  26.879  -5.445  -2.278
  165   1HG2  ILE  21          HG21      ILE  21  25.133  -7.183   0.509
  166   2HG2  ILE  21          HG22      ILE  21  26.008  -8.701   0.310
  167   3HG2  ILE  21          HG23      ILE  21  24.878  -8.164  -0.934
  168   1HD1  ILE  21          HD11      ILE  21  25.908  -6.416  -4.091
  169   2HD1  ILE  21          HD12      ILE  21  24.592  -7.093  -3.137
  170   3HD1  ILE  21          HD13      ILE  21  26.142  -7.928  -3.214
  171    HA   PRO  22           HA       PRO  22  28.687  -7.457   4.040
  172   1HB   PRO  22          HB2       PRO  22  25.927  -7.215   5.102
  173   2HB   PRO  22          HB1       PRO  22  27.453  -6.618   5.774
  174   1HG   PRO  22          HG2       PRO  22  25.573  -5.032   4.611
  175   2HG   PRO  22          HG1       PRO  22  27.295  -4.634   4.696
  176   1HD   PRO  22          HD2       PRO  22  25.686  -5.453   2.360
  177   2HD   PRO  22          HD1       PRO  22  27.239  -4.593   2.425
  178    H    HIS  23           HN       HIS  23  28.726  -9.643   4.615
  179    HA   HIS  23           HA       HIS  23  26.310 -11.263   4.304
  180   1HB   HIS  23          HB2       HIS  23  27.450 -12.895   2.783
  181   2HB   HIS  23          HB1       HIS  23  27.051 -11.349   2.050
  182    HD1  HIS  23           HD1      HIS  23  29.073  -9.656   1.674
  183    HD2  HIS  23           HD2      HIS  23  30.190 -13.477   2.922
  184    HE1  HIS  23           HE1      HIS  23  31.572  -9.837   1.286
  185    HE2  HIS  23           HE2      HIS  23  32.261 -12.158   2.043
  186    H    GLY  24           HN       GLY  24  26.628 -13.471   4.999
  187   1HA   GLY  24          HA2       GLY  24  28.804 -13.702   7.032
  188   2HA   GLY  24          HA1       GLY  24  27.204 -14.432   7.186
  189    HA   PRO  25           HA       PRO  25  29.916 -17.786   5.575
  190   1HB   PRO  25          HB2       PRO  25  27.953 -19.630   6.701
  191   2HB   PRO  25          HB1       PRO  25  29.646 -19.395   7.156
  192   1HG   PRO  25          HG2       PRO  25  27.443 -18.661   8.670
  193   2HG   PRO  25          HG1       PRO  25  29.098 -18.083   8.903
  194   1HD   PRO  25          HD2       PRO  25  26.769 -16.675   7.757
  195   2HD   PRO  25          HD1       PRO  25  28.261 -16.009   8.451
  196    H    VAL  26           HN       VAL  26  29.645 -18.811   3.582
  197    HA   VAL  26           HA       VAL  26  26.939 -18.678   2.363
  198    HB   VAL  26           HB       VAL  26  29.620 -19.346   1.111
  199   1HG1  VAL  26          HG11      VAL  26  27.459 -18.363  -0.628
  200   2HG1  VAL  26          HG12      VAL  26  27.070 -19.903   0.131
  201   3HG1  VAL  26          HG13      VAL  26  28.530 -19.745  -0.840
  202   1HG2  VAL  26          HG21      VAL  26  29.825 -17.081   1.647
  203   2HG2  VAL  26          HG22      VAL  26  28.095 -16.780   1.480
  204   3HG2  VAL  26          HG23      VAL  26  29.095 -16.994   0.044
  205    H    VAL  27           HN       VAL  27  25.700 -20.480   2.466
  206    HA   VAL  27           HA       VAL  27  26.981 -23.144   2.146
  207    HB   VAL  27           HB       VAL  27  26.813 -22.850   4.562
  208   1HG1  VAL  27          HG11      VAL  27  25.250 -21.466   5.403
  209   2HG1  VAL  27          HG12      VAL  27  24.006 -22.644   5.011
  210   3HG1  VAL  27          HG13      VAL  27  24.430 -21.399   3.847
  211   1HG2  VAL  27          HG21      VAL  27  24.867 -24.586   5.032
  212   2HG2  VAL  27          HG22      VAL  27  26.313 -25.098   4.169
  213   3HG2  VAL  27          HG23      VAL  27  24.839 -24.744   3.283
  214    H    GLY  28           HN       GLY  28  25.540 -24.677   1.189
  215   1HA   GLY  28          HA2       GLY  28  23.680 -23.858  -0.682
  216   2HA   GLY  28          HA1       GLY  28  23.566 -25.430   0.105
  217    H    SER  29           HN       SER  29  23.090 -24.358   2.773
  218    HA   SER  29           HA       SER  29  20.242 -24.146   2.700
  219   1HB   SER  29          HB2       SER  29  22.341 -24.109   4.740
  220   2HB   SER  29          HB1       SER  29  20.968 -23.094   5.163
  221    HG   SER  29           HG       SER  29  20.462 -25.121   5.836
  222    H    THR  30           HN       THR  30  22.772 -21.647   2.849
  223    HA   THR  30           HA       THR  30  20.595 -19.599   2.577
  224    HB   THR  30           HB       THR  30  22.062 -18.006   3.712
  225    HG1  THR  30           HG1      THR  30  24.048 -18.831   3.064
  226   1HG2  THR  30          HG21      THR  30  22.447 -19.915   5.784
  227   2HG2  THR  30          HG22      THR  30  20.974 -20.385   4.937
  228   3HG2  THR  30          HG23      THR  30  21.122 -18.765   5.618
  229    H    ARG  31           HN       ARG  31  22.862 -21.210   0.863
  230    HA   ARG  31           HA       ARG  31  24.316 -19.182  -0.519
  231   1HB   ARG  31          HB2       ARG  31  24.824 -21.580  -0.806
  232   2HB   ARG  31          HB1       ARG  31  23.254 -21.820  -1.575
  233   1HG   ARG  31          HG2       ARG  31  24.007 -20.018  -3.277
  234   2HG   ARG  31          HG1       ARG  31  25.616 -20.239  -2.611
  235   1HD   ARG  31          HD2       ARG  31  24.500 -22.827  -3.187
  236   2HD   ARG  31          HD1       ARG  31  24.311 -21.802  -4.600
  237    HE   ARG  31           HE       ARG  31  26.943 -21.434  -3.566
  238   1HH1  ARG  31          HH21      ARG  31  24.922 -23.785  -5.051
  239   2HH1  ARG  31          HH22      ARG  31  26.240 -24.705  -5.696
  240   1HH2  ARG  31          HH11      ARG  31  28.675 -22.608  -4.382
  241   2HH2  ARG  31          HH12      ARG  31  28.374 -24.036  -5.314
  242    H    ARG  32           HN       ARG  32  21.101 -20.606  -1.143
  243    HA   ARG  32           HA       ARG  32  20.626 -19.301  -3.605
  244   1HB   ARG  32          HB2       ARG  32  19.134 -21.047  -2.772
  245   2HB   ARG  32          HB1       ARG  32  18.654 -20.021  -1.418
  246   1HG   ARG  32          HG2       ARG  32  17.789 -18.333  -3.048
  247   2HG   ARG  32          HG1       ARG  32  18.200 -19.432  -4.359
  248   1HD   ARG  32          HD2       ARG  32  16.712 -21.061  -2.736
  249   2HD   ARG  32          HD1       ARG  32  15.943 -19.499  -2.464
  250    HE   ARG  32           HE       ARG  32  16.329 -19.752  -5.252
  251   1HH1  ARG  32          HH21      ARG  32  14.654 -21.246  -2.651
  252   2HH1  ARG  32          HH22      ARG  32  13.428 -21.938  -3.660
  253   1HH2  ARG  32          HH11      ARG  32  14.762 -20.648  -6.595
  254   2HH2  ARG  32          HH12      ARG  32  13.491 -21.600  -5.903
  255    H    LEU  33           HN       LEU  33  19.911 -18.226  -0.293
  256    HA   LEU  33           HA       LEU  33  18.625 -15.823  -1.019
  257   1HB   LEU  33          HB2       LEU  33  18.602 -16.642   1.282
  258   2HB   LEU  33          HB1       LEU  33  20.350 -16.468   1.392
  259    HG   LEU  33           HG       LEU  33  20.126 -14.022   1.118
  260   1HD1  LEU  33          HD11      LEU  33  18.242 -13.232   0.138
  261   2HD1  LEU  33          HD12      LEU  33  17.416 -13.522   1.666
  262   3HD1  LEU  33          HD13      LEU  33  17.376 -14.743   0.404
  263   1HD2  LEU  33          HD21      LEU  33  18.305 -15.100   3.291
  264   2HD2  LEU  33          HD22      LEU  33  19.226 -13.596   3.336
  265   3HD2  LEU  33          HD23      LEU  33  20.067 -15.147   3.365
  266    H    TYR  34           HN       TYR  34  22.056 -16.611  -0.675
  267    HA   TYR  34           HA       TYR  34  22.977 -13.910  -1.088
  268   1HB   TYR  34          HB2       TYR  34  24.251 -16.629  -1.332
  269   2HB   TYR  34          HB1       TYR  34  25.135 -15.166  -1.775
  270    HD1  TYR  34           HD1      TYR  34  24.536 -17.366   0.873
  271    HD2  TYR  34           HD2      TYR  34  24.771 -13.176   0.001
  272    HE1  TYR  34           HE1      TYR  34  25.004 -16.889   3.263
  273    HE2  TYR  34           HE2      TYR  34  25.234 -12.692   2.365
  274    HH   TYR  34           HH       TYR  34  24.675 -14.816   4.820
  275    H    GLU  35           HN       GLU  35  22.306 -16.602  -3.304
  276    HA   GLU  35           HA       GLU  35  23.412 -15.371  -5.638
  277   1HB   GLU  35          HB2       GLU  35  21.108 -17.325  -5.390
  278   2HB   GLU  35          HB1       GLU  35  21.873 -16.871  -6.913
  279   1HG   GLU  35          HG2       GLU  35  24.051 -17.685  -6.027
  280   2HG   GLU  35          HG1       GLU  35  23.227 -18.213  -4.559
  281    H    LYS  36           HN       LYS  36  20.212 -15.146  -4.111
  282    HA   LYS  36           HA       LYS  36  19.017 -13.622  -6.227
  283   1HB   LYS  36          HB2       LYS  36  17.777 -14.850  -4.416
  284   2HB   LYS  36          HB1       LYS  36  18.307 -13.604  -3.282
  285   1HG   LYS  36          HG2       LYS  36  17.210 -11.877  -4.618
  286   2HG   LYS  36          HG1       LYS  36  16.744 -13.083  -5.813
  287   1HD   LYS  36          HD2       LYS  36  15.764 -14.168  -3.445
  288   2HD   LYS  36          HD1       LYS  36  15.515 -12.444  -3.205
  289   1HE   LYS  36          HE2       LYS  36  14.633 -12.942  -5.849
  290   2HE   LYS  36          HE1       LYS  36  14.024 -14.284  -4.886
  291   1HZ   LYS  36          HZ1       LYS  36  13.607 -12.115  -3.311
  292   2HZ   LYS  36          HZ2       LYS  36  12.437 -12.884  -4.274
  293   3HZ   LYS  36          HZ3       LYS  36  13.269 -11.525  -4.865
  294    H    LYS  37           HN       LYS  37  20.770 -12.749  -3.264
  295    HA   LYS  37           HA       LYS  37  20.268  -9.950  -3.363
  296   1HB   LYS  37          HB2       LYS  37  22.588 -11.531  -2.241
  297   2HB   LYS  37          HB1       LYS  37  22.464  -9.782  -2.075
  298   1HG   LYS  37          HG2       LYS  37  19.995 -10.466  -1.222
  299   2HG   LYS  37          HG1       LYS  37  20.860 -11.936  -0.783
  300   1HD   LYS  37          HD2       LYS  37  22.399 -10.722   0.600
  301   2HD   LYS  37          HD1       LYS  37  21.827  -9.172  -0.015
  302   1HE   LYS  37          HE2       LYS  37  20.425  -9.119   1.761
  303   2HE   LYS  37          HE1       LYS  37  19.506 -10.398   0.973
  304   1HZ   LYS  37          HZ1       LYS  37  21.846 -11.347   2.336
  305   2HZ   LYS  37          HZ2       LYS  37  20.242 -11.904   2.410
  306   3HZ   LYS  37          HZ3       LYS  37  20.735 -10.592   3.372
  307    H    ILE  38           HN       ILE  38  22.929 -11.856  -4.837
  308    HA   ILE  38           HA       ILE  38  24.266  -9.559  -5.891
  309    HB   ILE  38           HB       ILE  38  24.216 -12.403  -6.935
  310   1HG1  ILE  38          HG12      ILE  38  26.227 -11.189  -5.031
  311   2HG1  ILE  38          HG11      ILE  38  24.816 -12.093  -4.465
  312   1HG2  ILE  38          HG21      ILE  38  26.123 -10.083  -7.283
  313   2HG2  ILE  38          HG22      ILE  38  25.248 -10.964  -8.532
  314   3HG2  ILE  38          HG23      ILE  38  26.558 -11.750  -7.661
  315   1HD1  ILE  38          HD11      ILE  38  26.549 -13.283  -6.608
  316   2HD1  ILE  38          HD12      ILE  38  25.534 -14.075  -5.406
  317   3HD1  ILE  38          HD13      ILE  38  27.071 -13.370  -4.931
  318    H    PHE  39           HN       PHE  39  21.677 -11.663  -7.080
  319    HA   PHE  39           HA       PHE  39  21.623 -10.718  -9.772
  320   1HB   PHE  39          HB2       PHE  39  20.384 -12.731  -8.912
  321   2HB   PHE  39          HB1       PHE  39  19.259 -11.637  -8.105
  322    HD1  PHE  39           HD1      PHE  39  20.304 -13.073 -11.288
  323    HD2  PHE  39           HD2      PHE  39  17.853 -10.067  -9.443
  324    HE1  PHE  39           HE1      PHE  39  19.053 -12.792 -13.410
  325    HE2  PHE  39           HE2      PHE  39  16.599  -9.788 -11.565
  326    HZ   PHE  39           HZ       PHE  39  17.199 -11.150 -13.549
  327    H    GLU  40           HN       GLU  40  19.897  -9.624  -6.868
  328    HA   GLU  40           HA       GLU  40  18.368  -7.578  -8.152
  329   1HB   GLU  40          HB2       GLU  40  17.870  -8.365  -5.869
  330   2HB   GLU  40          HB1       GLU  40  19.373  -7.644  -5.291
  331   1HG   GLU  40          HG2       GLU  40  18.612  -5.437  -5.743
  332   2HG   GLU  40          HG1       GLU  40  17.268  -6.016  -6.726
  333    H    TYR  41           HN       TYR  41  21.608  -7.434  -6.661
  334    HA   TYR  41           HA       TYR  41  21.933  -4.589  -7.076
  335   1HB   TYR  41          HB2       TYR  41  23.273  -5.986  -5.477
  336   2HB   TYR  41          HB1       TYR  41  24.088  -6.703  -6.866
  337    HD1  TYR  41           HD1      TYR  41  23.430  -3.504  -5.099
  338    HD2  TYR  41           HD2      TYR  41  25.828  -5.548  -8.017
  339    HE1  TYR  41           HE1      TYR  41  24.979  -1.570  -5.180
  340    HE2  TYR  41           HE2      TYR  41  27.370  -3.612  -8.103
  341    HH   TYR  41           HH       TYR  41  27.893  -1.597  -6.130
  342    H    GLU  42           HN       GLU  42  23.261  -7.413  -8.811
  343    HA   GLU  42           HA       GLU  42  24.497  -6.051 -10.949
  344   1HB   GLU  42          HB2       GLU  42  23.082  -8.730 -10.975
  345   2HB   GLU  42          HB1       GLU  42  24.210  -8.163 -12.203
  346   1HG   GLU  42          HG2       GLU  42  25.021  -8.266  -9.306
  347   2HG   GLU  42          HG1       GLU  42  25.110  -9.698 -10.329
  348    H    THR  43           HN       THR  43  21.061  -6.914 -10.450
  349    HA   THR  43           HA       THR  43  20.182  -6.383 -13.103
  350    HB   THR  43           HB       THR  43  18.806  -6.081 -10.414
  351    HG1  THR  43           HG1      THR  43  19.303  -8.178 -10.716
  352   1HG2  THR  43          HG21      THR  43  16.709  -6.281 -11.774
  353   2HG2  THR  43          HG22      THR  43  17.692  -6.088 -13.226
  354   3HG2  THR  43          HG23      THR  43  17.598  -4.782 -12.044
  355    H    GLN  44           HN       GLN  44  20.558  -4.317 -10.195
  356    HA   GLN  44           HA       GLN  44  19.500  -1.957 -11.345
  357   1HB   GLN  44          HB2       GLN  44  21.510  -2.491  -9.190
  358   2HB   GLN  44          HB1       GLN  44  21.364  -0.844  -9.799
  359   1HG   GLN  44          HG2       GLN  44  18.875  -1.011  -9.387
  360   2HG   GLN  44          HG1       GLN  44  19.186  -2.537  -8.555
  361   1HE2  GLN  44          HE21      GLN  44  18.141  -0.774  -6.851
  362   2HE2  GLN  44          HE22      GLN  44  19.308  -0.016  -5.880
  363    H    ARG  45           HN       ARG  45  22.909  -3.089 -11.345
  364    HA   ARG  45           HA       ARG  45  23.897  -0.911 -12.862
  365   1HB   ARG  45          HB2       ARG  45  25.023  -3.692 -13.148
  366   2HB   ARG  45          HB1       ARG  45  25.879  -2.151 -13.151
  367   1HG   ARG  45          HG2       ARG  45  24.456  -2.384 -10.647
  368   2HG   ARG  45          HG1       ARG  45  25.352  -3.870 -10.912
  369   1HD   ARG  45          HD2       ARG  45  26.684  -1.192 -11.260
  370   2HD   ARG  45          HD1       ARG  45  26.509  -1.911  -9.671
  371    HE   ARG  45           HE       ARG  45  27.583  -3.863 -11.486
  372   1HH1  ARG  45          HH21      ARG  45  28.355  -0.922  -9.870
  373   2HH1  ARG  45          HH22      ARG  45  30.066  -1.188  -9.923
  374   1HH2  ARG  45          HH11      ARG  45  29.804  -4.230 -11.569
  375   2HH2  ARG  45          HH12      ARG  45  30.887  -3.062 -10.888
  376    H    ARG  46           HN       ARG  46  22.186  -3.827 -13.857
  377    HA   ARG  46           HA       ARG  46  22.751  -3.400 -16.665
  378   1HB   ARG  46          HB2       ARG  46  20.807  -5.132 -15.159
  379   2HB   ARG  46          HB1       ARG  46  20.664  -4.955 -16.910
  380   1HG   ARG  46          HG2       ARG  46  23.110  -5.573 -17.079
  381   2HG   ARG  46          HG1       ARG  46  23.069  -5.958 -15.360
  382   1HD   ARG  46          HD2       ARG  46  20.945  -7.401 -16.151
  383   2HD   ARG  46          HD1       ARG  46  21.841  -7.390 -17.668
  384    HE   ARG  46           HE       ARG  46  23.703  -8.049 -15.662
  385   1HH1  ARG  46          HH21      ARG  46  20.788  -9.262 -17.044
  386   2HH1  ARG  46          HH22      ARG  46  21.093 -10.901 -16.576
  387   1HH2  ARG  46          HH11      ARG  46  24.112 -10.176 -15.031
  388   2HH2  ARG  46          HH12      ARG  46  22.974 -11.419 -15.433
  389    H    ARG  47           HN       ARG  47  20.511  -1.964 -14.411
  390    HA   ARG  47           HA       ARG  47  18.924  -0.855 -16.675
  391   1HB   ARG  47          HB2       ARG  47  18.430  -1.443 -13.817
  392   2HB   ARG  47          HB1       ARG  47  17.774   0.102 -14.354
  393   1HG   ARG  47          HG2       ARG  47  16.678  -1.089 -16.265
  394   2HG   ARG  47          HG1       ARG  47  17.238  -2.616 -15.586
  395   1HD   ARG  47          HD2       ARG  47  15.893  -1.007 -13.558
  396   2HD   ARG  47          HD1       ARG  47  14.848  -1.288 -14.947
  397    HE   ARG  47           HE       ARG  47  15.956  -3.781 -14.397
  398   1HH1  ARG  47          HH21      ARG  47  14.226  -1.343 -12.683
  399   2HH1  ARG  47          HH22      ARG  47  13.443  -2.459 -11.616
  400   1HH2  ARG  47          HH11      ARG  47  14.943  -5.256 -13.015
  401   2HH2  ARG  47          HH12      ARG  47  13.849  -4.676 -11.804