*HEADER    RNA                                     14-SEP-99   1D0T              
*TITLE     SOLUTION STRUCTURE OF A PHOSPHOROTHIOATE MODIFIED RNA                 
*TITLE    2 BINDING SITE FOR PHAGE MS2 COAT PROTEIN                              
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PHOSPHOROTHIOATE SUBSTITUTED PHAGE MS2 RNA                 
*COMPND   3 BINDING SITE;                                                        
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 OTHER_DETAILS: MS2 REPLICASE OPERATOR HAIRPIN. RP                    
*COMPND   7 PHOSPHORYL (NON-BRIDGING) SULFUR 5' TO EACH ADENINE                  
*COMPND   8 NUCLEOTIDE.                                                          
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: TRANSCRIPTION BY T7 RNA PLOYMERASE USING 5'-          
*SOURCE   4 A-THIO-ATP                                                           
*KEYWDS    RNA HAIRPIN, PHOSPHOROTHIOATE, THIOPHOSPHATE, BULGED BASE,            
*KEYWDS   2 STEM-LOOP                                                            
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    J.S.SMITH, E.P.NIKONOWICZ                                             
*REVDAT   1   24-MAY-00 1D0T    0                                                
! noe constraints for the thio-r17 hairpin
! involving nonexchangeable resonances
! last updated 10.27.98 by jeff s.
!
!
!        U11  U12 
!        /      \  
!      A10       A13          the thio-R17 molecule
!        \      /
!        C9 - G14             these are the constraints i'm using:
!        C8 - G15 
!      A7                     strong            3.0 3.0 0.0 ( 0.0 - 3.0 A )
!        C6 - G16             medium            4.0 4.0 0.0 ( 0.0 - 4.0 A )
!        U5 - A17             weak              5.0 5.0 0.0 ( 0.0 - 5.0 A )
!        A4 - U18             very weak         6.0 6.0 0.0 ( 0.0 - 6.0 A )
!        G3 - C19             extremely weak    7.0 7.0 0.0 ( 0.0 - 7.0 A )
!        G2 - U20 
!        G1 - C21 
!      5'         3'
! 
! note: i'm only using H5'/H5" constraints if there's both, and i'm using the 
!       least restrictive of the two.  
! 
! ************************************************************************
! 
! base to sugar, intra-residue
! 
! ************************************************************************
! 
assign ( resid  1 and name H8  ) ( resid  1 and name H1' ) 4.0 4.0 0.0
assign ( resid  1 and name H8  ) ( resid  1 and name H2'') 5.0 5.0 0.0
assign ( resid  1 and name H8  ) ( resid  1 and name H3' ) 4.0 4.0 0.0
assign ( resid  1 and name H8  ) ( resid  1 and name H4' ) 5.0 5.0 0.0
assign ( resid  1 and name H8  ) ( resid  1 and name H5' ) 5.0 5.0 0.0
assign ( resid  1 and name H8  ) ( resid  1 and name H5'') 5.0 5.0 0.0
assign ( resid  2 and name H8  ) ( resid  2 and name H1' ) 5.0 5.0 0.0
assign ( resid  2 and name H8  ) ( resid  2 and name H3' ) 5.0 5.0 0.0
assign ( resid  3 and name H8  ) ( resid  3 and name H1' ) 5.0 5.0 0.0
assign ( resid  3 and name H8  ) ( resid  3 and name H2'') 6.0 6.0 0.0
assign ( resid  3 and name H8  ) ( resid  3 and name H3' ) 5.0 5.0 0.0
assign ( resid  4 and name H8  ) ( resid  4 and name H1' ) 5.0 5.0 0.0
assign ( resid  5 and name H6  ) ( resid  5 and name H1' ) 5.0 5.0 0.0
assign ( resid  5 and name H6  ) ( resid  5 and name H2'') 5.0 5.0 0.0
assign ( resid  5 and name H6  ) ( resid  5 and name H3' ) 5.0 5.0 0.0
assign ( resid  6 and name H6  ) ( resid  6 and name H2'') 4.0 4.0 0.0
assign ( resid  6 and name H6  ) ( resid  6 and name H3' ) 5.0 5.0 0.0
assign ( resid  6 and name H6  ) ( resid  6 and name H4' ) 6.0 6.0 0.0
assign ( resid  6 and name H6  ) ( resid  6 and name H5' ) 6.0 6.0 0.0
assign ( resid  6 and name H6  ) ( resid  6 and name H5'') 6.0 6.0 0.0
assign ( resid  7 and name H8  ) ( resid  7 and name H1' ) 5.0 5.0 0.0
assign ( resid  7 and name H8  ) ( resid  7 and name H3' ) 4.0 4.0 0.0
assign ( resid  7 and name H8  ) ( resid  7 and name H4' ) 6.0 6.0 0.0
assign ( resid  7 and name H8  ) ( resid  7 and name H5' ) 5.0 5.0 0.0
assign ( resid  7 and name H8  ) ( resid  7 and name H5'') 5.0 5.0 0.0
assign ( resid  8 and name H6  ) ( resid  8 and name H2'') 4.0 4.0 0.0
assign ( resid  8 and name H6  ) ( resid  8 and name H4' ) 5.0 5.0 0.0
assign ( resid  9 and name H6  ) ( resid  9 and name H1' ) 5.0 5.0 0.0
assign ( resid  9 and name H6  ) ( resid  9 and name H3' ) 5.0 5.0 0.0
assign ( resid 10 and name H8  ) ( resid 10 and name H1' ) 5.0 5.0 0.0
assign ( resid 10 and name H8  ) ( resid 10 and name H2'') 4.0 4.0 0.0
assign ( resid 10 and name H8  ) ( resid 10 and name H3' ) 4.0 4.0 0.0
assign ( resid 10 and name H8  ) ( resid 10 and name H4' ) 5.0 5.0 0.0
assign ( resid 11 and name H6  ) ( resid 11 and name H1' ) 5.0 5.0 0.0
assign ( resid 11 and name H6  ) ( resid 11 and name H2'') 3.0 3.0 0.0
assign ( resid 11 and name H6  ) ( resid 11 and name H3' ) 5.0 5.0 0.0
assign ( resid 11 and name H6  ) ( resid 11 and name H4' ) 5.0 5.0 0.0
assign ( resid 11 and name H6  ) ( resid 11 and name H5' ) 5.0 5.0 0.0
assign ( resid 11 and name H6  ) ( resid 11 and name H5'') 5.0 5.0 0.0
assign ( resid 12 and name H6  ) ( resid 12 and name H1' ) 4.0 4.0 0.0
assign ( resid 12 and name H6  ) ( resid 12 and name H2'') 3.0 3.0 0.0
assign ( resid 12 and name H6  ) ( resid 12 and name H3' ) 5.0 5.0 0.0
assign ( resid 12 and name H6  ) ( resid 12 and name H4' ) 5.0 5.0 0.0
assign ( resid 13 and name H8  ) ( resid 13 and name H1' ) 4.0 4.0 0.0
assign ( resid 13 and name H8  ) ( resid 13 and name H2'') 4.0 4.0 0.0
assign ( resid 13 and name H8  ) ( resid 13 and name H3' ) 4.0 4.0 0.0
assign ( resid 13 and name H8  ) ( resid 13 and name H4' ) 5.0 5.0 0.0
assign ( resid 13 and name H8  ) ( resid 13 and name H5' ) 5.0 5.0 0.0
assign ( resid 13 and name H8  ) ( resid 13 and name H5'') 5.0 5.0 0.0
assign ( resid 14 and name H8  ) ( resid 14 and name H1' ) 5.0 5.0 0.0
assign ( resid 14 and name H8  ) ( resid 14 and name H2'') 5.0 5.0 0.0
assign ( resid 14 and name H8  ) ( resid 14 and name H3' ) 5.0 5.0 0.0
assign ( resid 14 and name H8  ) ( resid 14 and name H4' ) 6.0 6.0 0.0
assign ( resid 14 and name H8  ) ( resid 14 and name H5' ) 5.0 5.0 0.0
assign ( resid 14 and name H8  ) ( resid 14 and name H5'') 5.0 5.0 0.0
assign ( resid 15 and name H8  ) ( resid 15 and name H1' ) 5.0 5.0 0.0
assign ( resid 15 and name H8  ) ( resid 15 and name H2'') 5.0 5.0 0.0
assign ( resid 15 and name H8  ) ( resid 15 and name H3' ) 4.0 4.0 0.0
assign ( resid 15 and name H8  ) ( resid 15 and name H5' ) 5.0 5.0 0.0
assign ( resid 15 and name H8  ) ( resid 15 and name H5'') 5.0 5.0 0.0
assign ( resid 16 and name H8  ) ( resid 16 and name H1' ) 5.0 5.0 0.0
assign ( resid 16 and name H8  ) ( resid 16 and name H2'') 5.0 5.0 0.0
assign ( resid 16 and name H8  ) ( resid 16 and name H3' ) 5.0 5.0 0.0
assign ( resid 17 and name H8  ) ( resid 17 and name H1' ) 5.0 5.0 0.0
assign ( resid 17 and name H8  ) ( resid 17 and name H2'') 5.0 5.0 0.0
assign ( resid 17 and name H8  ) ( resid 17 and name H3' ) 4.0 4.0 0.0
assign ( resid 18 and name H6  ) ( resid 18 and name H1' ) 5.0 5.0 0.0
assign ( resid 18 and name H6  ) ( resid 18 and name H2'') 5.0 5.0 0.0
assign ( resid 18 and name H6  ) ( resid 18 and name H3' ) 5.0 5.0 0.0
assign ( resid 18 and name H6  ) ( resid 18 and name H5' ) 6.0 6.0 0.0
assign ( resid 18 and name H6  ) ( resid 18 and name H5'') 6.0 6.0 0.0
assign ( resid 19 and name H6  ) ( resid 19 and name H1' ) 5.0 5.0 0.0
assign ( resid 19 and name H6  ) ( resid 19 and name H2'') 5.0 5.0 0.0
assign ( resid 19 and name H6  ) ( resid 19 and name H3' ) 4.0 4.0 0.0
assign ( resid 19 and name H6  ) ( resid 19 and name H5' ) 6.0 6.0 0.0
assign ( resid 20 and name H6  ) ( resid 20 and name H1' ) 5.0 5.0 0.0
assign ( resid 20 and name H6  ) ( resid 20 and name H2'') 5.0 5.0 0.0 
assign ( resid 20 and name H6  ) ( resid 20 and name H3' ) 4.0 4.0 0.0
assign ( resid 20 and name H6  ) ( resid 20 and name H4' ) 5.0 5.0 0.0
assign ( resid 21 and name H6  ) ( resid 21 and name H1' ) 4.0 4.0 0.0
assign ( resid 21 and name H6  ) ( resid 21 and name H2'') 5.0 5.0 0.0
!
! H5
! 
assign ( resid  5 and name H5  ) ( resid  5 and name H3' ) 7.0 7.0 0.0
assign ( resid  6 and name H5  ) ( resid  6 and name H1' ) 7.0 7.0 0.0
assign ( resid  6 and name H5  ) ( resid  6 and name H3' ) 6.0 6.0 0.0
assign ( resid  9 and name H5  ) ( resid  9 and name H3' ) 7.0 7.0 0.0
assign ( resid 11 and name H5  ) ( resid 11 and name H1' ) 7.0 7.0 0.0
assign ( resid 11 and name H5  ) ( resid 11 and name H2'') 5.0 5.0 0.0
assign ( resid 11 and name H5  ) ( resid 11 and name H3' ) 6.0 6.0 0.0
assign ( resid 12 and name H5  ) ( resid 12 and name H2'') 5.0 5.0 0.0
assign ( resid 18 and name H5  ) ( resid 18 and name H1' ) 6.0 6.0 0.0
assign ( resid 18 and name H5  ) ( resid 18 and name H3' ) 6.0 6.0 0.0
!
! H2
! 
assign ( resid  7 and name H2  ) ( resid  7 and name H1' ) 7.0 7.0 0.0
assign ( resid 10 and name H2  ) ( resid 10 and name H1' ) 6.0 6.0 0.0
assign ( resid 13 and name H2  ) ( resid 13 and name H1' ) 7.0 7.0 0.0
assign ( resid 17 and name H2  ) ( resid 17 and name H1' ) 6.0 6.0 0.0
!
! ************************************************************************
! 
! base to sugar, inter-residue
! 
! ************************************************************************
! 
assign ( resid  2 and name H8  ) ( resid  1 and name H1' ) 5.0 5.0 0.0
assign ( resid  2 and name H8  ) ( resid  1 and name H2'') 3.0 3.0 0.0
assign ( resid  2 and name H8  ) ( resid  1 and name H3' ) 5.0 5.0 0.0
assign ( resid  3 and name H8  ) ( resid  2 and name H1' ) 5.0 5.0 0.0
assign ( resid  3 and name H8  ) ( resid  2 and name H2'') 3.0 3.0 0.0
assign ( resid  3 and name H8  ) ( resid  2 and name H3' ) 5.0 5.0 0.0
assign ( resid  4 and name H8  ) ( resid  3 and name H1' ) 5.0 5.0 0.0
assign ( resid  4 and name H8  ) ( resid  3 and name H2'') 3.0 3.0 0.0
assign ( resid  4 and name H8  ) ( resid  3 and name H3' ) 5.0 5.0 0.0
assign ( resid  5 and name H6  ) ( resid  4 and name H1' ) 5.0 5.0 0.0
assign ( resid  5 and name H6  ) ( resid  4 and name H2'') 3.0 3.0 0.0
assign ( resid  6 and name H6  ) ( resid  5 and name H1' ) 5.0 5.0 0.0
assign ( resid  6 and name H6  ) ( resid  5 and name H2'') 3.0 3.0 0.0
assign ( resid  6 and name H6  ) ( resid  5 and name H3' ) 5.0 5.0 0.0
assign ( resid  7 and name H8  ) ( resid  6 and name H1' ) 6.0 6.0 0.0
assign ( resid  7 and name H8  ) ( resid  6 and name H2'') 5.0 5.0 0.0
assign ( resid  7 and name H8  ) ( resid  6 and name H3' ) 7.0 4.0 0.0
! note: this constraint has been given a lower bound of 3.0 A
!       since this pair of atoms is consistently too close in the
!       calculations to agree with the NOE data.
assign ( resid  8 and name H6  ) ( resid  6 and name H1' ) 5.0 5.0 0.0
assign ( resid  8 and name H6  ) ( resid  6 and name H2'') 4.0 4.0 0.0
assign ( resid  8 and name H6  ) ( resid  6 and name H3' ) 7.0 7.0 0.0
assign ( resid  8 and name H6  ) ( resid  7 and name H1' ) 7.0 4.0 0.0
! note: this constraint has been given a lower bound of 3.0 A
!       since this pair of atoms is consistently too close in the
!       calculations to agree with the NOE data.
assign ( resid  8 and name H6  ) ( resid  7 and name H3' ) 6.0 6.0 0.0
assign ( resid 10 and name H8  ) ( resid  9 and name H1' ) 5.0 5.0 0.0
assign ( resid 10 and name H8  ) ( resid  9 and name H2'') 4.0 4.0 0.0
assign ( resid 10 and name H8  ) ( resid  9 and name H3' ) 4.0 4.0 0.0
assign ( resid 11 and name H6  ) ( resid 10 and name H1' ) 5.0 5.0 0.0
assign ( resid 11 and name H6  ) ( resid 10 and name H2'') 3.0 3.0 0.0
assign ( resid 11 and name H6  ) ( resid 10 and name H3' ) 5.0 5.0 0.0
assign ( resid 12 and name H6  ) ( resid 11 and name H1' ) 5.0 5.0 0.0
assign ( resid 12 and name H6  ) ( resid 11 and name H4' ) 7.0 7.0 0.0
assign ( resid 12 and name H6  ) ( resid 13 and name H1' ) 7.0 7.0 0.0
assign ( resid 13 and name H8  ) ( resid 11 and name H1' ) 7.0 7.0 0.0
assign ( resid 13 and name H8  ) ( resid 11 and name H4' ) 7.0 7.0 0.0
assign ( resid 13 and name H8  ) ( resid 12 and name H1' ) 7.0 7.0 0.0
assign ( resid 13 and name H8  ) ( resid 12 and name H2'') 5.0 5.0 0.0
assign ( resid 13 and name H8  ) ( resid 12 and name H3' ) 5.0 5.0 0.0
assign ( resid 13 and name H8  ) ( resid 12 and name H4' ) 5.0 5.0 0.0
assign ( resid 13 and name H8  ) ( resid 12 and name H5' ) 7.0 7.0 0.0
assign ( resid 13 and name H8  ) ( resid 12 and name H5'') 7.0 7.0 0.0
! note: U12 H5' and H5'' are degenerate, but A13 H8 is at least
!       5.0 A close to one of them: hence these 2 constraints.
assign ( resid 13 and name H8  ) ( resid 14 and name H1' ) 7.0 7.0 0.0
assign ( resid 14 and name H8  ) ( resid 13 and name H1' ) 6.0 6.0 0.0
assign ( resid 15 and name H8  ) ( resid 14 and name H1' ) 5.0 5.0 0.0
assign ( resid 15 and name H8  ) ( resid 14 and name H2'') 3.0 3.0 0.0
assign ( resid 15 and name H8  ) ( resid 14 and name H3' ) 5.0 5.0 0.0
assign ( resid 16 and name H8  ) ( resid 15 and name H1' ) 5.0 5.0 0.0
assign ( resid 16 and name H8  ) ( resid 15 and name H2'') 3.0 3.0 0.0
assign ( resid 16 and name H8  ) ( resid 15 and name H3' ) 5.0 5.0 0.0
assign ( resid 17 and name H8  ) ( resid 16 and name H1' ) 5.0 5.0 0.0
assign ( resid 17 and name H8  ) ( resid 16 and name H2'') 3.0 3.0 0.0
assign ( resid 17 and name H8  ) ( resid 16 and name H3' ) 4.0 4.0 0.0
assign ( resid 18 and name H6  ) ( resid 17 and name H1' ) 5.0 5.0 0.0
assign ( resid 18 and name H6  ) ( resid 17 and name H2'') 5.0 5.0 0.0
assign ( resid 18 and name H6  ) ( resid 17 and name H3' ) 5.0 5.0 0.0
assign ( resid 19 and name H6  ) ( resid 18 and name H1' ) 5.0 5.0 0.0
assign ( resid 19 and name H6  ) ( resid 18 and name H2'') 3.0 3.0 0.0
assign ( resid 19 and name H6  ) ( resid 18 and name H3' ) 5.0 5.0 0.0
assign ( resid 20 and name H6  ) ( resid 19 and name H1' ) 5.0 5.0 0.0
assign ( resid 20 and name H6  ) ( resid 19 and name H2'') 3.0 3.0 0.0
assign ( resid 20 and name H6  ) ( resid 19 and name H3' ) 4.0 4.0 0.0
assign ( resid 21 and name H6  ) ( resid 20 and name H1' ) 7.0 7.0 0.0
assign ( resid 21 and name H6  ) ( resid 20 and name H2'') 3.0 3.0 0.0
assign ( resid 21 and name H6  ) ( resid 20 and name H3' ) 5.0 5.0 0.0
!
! H5
! 
assign ( resid  5 and name H5  ) ( resid  4 and name H1' ) 7.0 7.0 0.0
assign ( resid  6 and name H5  ) ( resid  5 and name H2'') 5.0 5.0 0.0
assign ( resid  6 and name H5  ) ( resid  5 and name H3' ) 6.0 6.0 0.0
assign ( resid  8 and name H5  ) ( resid  6 and name H1' ) 6.0 6.0 0.0
assign ( resid  8 and name H5  ) ( resid  6 and name H2' ) 5.0 5.0 0.0
assign ( resid  8 and name H5  ) ( resid  6 and name H3' ) 7.0 7.0 0.0
assign ( resid  8 and name H5  ) ( resid  7 and name H1' ) 7.0 4.0 0.0
! note: this constraint has been given a lower bound of 3.0 A
!       since this pair of atoms is consistently too close in the
!       calculations to agree with the NOE data.
assign ( resid  9 and name H5  ) ( resid  8 and name H2'') 5.0 5.0 0.0
assign ( resid  9 and name H5  ) ( resid  8 and name H3' ) 6.0 6.0 0.0
assign ( resid 11 and name H5  ) ( resid 10 and name H1' ) 7.0 7.0 0.0
assign ( resid 11 and name H5  ) ( resid 10 and name H2'') 5.0 5.0 0.0
assign ( resid 11 and name H5  ) ( resid 10 and name H3' ) 5.0 5.0 0.0
assign ( resid 18 and name H5  ) ( resid 17 and name H1' ) 6.0 6.0 0.0
assign ( resid 20 and name H5  ) ( resid 19 and name H2'') 5.0 5.0 0.0
assign ( resid 20 and name H5  ) ( resid 19 and name H3' ) 6.0 6.0 0.0
!
! H2
! 
assign ( resid  4 and name H2  ) ( resid  5 and name H1' ) 5.0 5.0 0.0
assign ( resid 10 and name H2  ) ( resid 14 and name H1' ) 7.0 7.0 0.0
assign ( resid 13 and name H2  ) ( resid 10 and name H1' ) 7.0 7.0 0.0
assign ( resid 13 and name H2  ) ( resid 11 and name H4' ) 5.0 5.0 0.0
assign ( resid 13 and name H2  ) ( resid 11 and name H5' ) 5.0 5.0 0.0
assign ( resid 13 and name H2  ) ( resid 11 and name H5'') 5.0 5.0 0.0
assign ( resid 13 and name H2  ) ( resid 12 and name H4' ) 7.0 7.0 0.0
assign ( resid 13 and name H2  ) ( resid 13 and name H1' ) 7.0 7.0 0.0
assign ( resid 13 and name H2  ) ( resid 14 and name H1' ) 4.0 4.0 0.0
assign ( resid 17 and name H2  ) ( resid 18 and name H1' ) 4.0 4.0 0.0
!
! ************************************************************************
! 
! base to base
! 
! ************************************************************************
! 
assign ( resid  1 and name H8  ) ( resid  2 and name H8  ) 6.0 6.0 0.0
assign ( resid  2 and name H8  ) ( resid  3 and name H8  ) 6.0 6.0 0.0
assign ( resid  3 and name H8  ) ( resid  4 and name H8  ) 6.0 6.0 0.0
assign ( resid  6 and name H6  ) ( resid  7 and name H8  ) 7.0 7.0 0.0
assign ( resid  7 and name H8  ) ( resid  8 and name H6  ) 7.0 7.0 0.0
assign ( resid  9 and name H6  ) ( resid 10 and name H8  ) 6.0 6.0 0.0
assign ( resid 10 and name H8  ) ( resid 11 and name H6  ) 6.0 6.0 0.0
assign ( resid 12 and name H6  ) ( resid 13 and name H8  ) 6.0 6.0 0.0
assign ( resid 13 and name H8  ) ( resid 14 and name H8  ) 6.0 6.0 0.0
assign ( resid 14 and name H8  ) ( resid 15 and name H8  ) 6.0 6.0 0.0
assign ( resid 15 and name H8  ) ( resid 16 and name H8  ) 6.0 6.0 0.0
assign ( resid 16 and name H8  ) ( resid 17 and name H8  ) 6.0 6.0 0.0
assign ( resid 17 and name H8  ) ( resid 18 and name H6  ) 6.0 6.0 0.0
assign ( resid 19 and name H6  ) ( resid 20 and name H6  ) 6.0 6.0 0.0
!
! H2
! 
assign ( resid 17 and name H2  ) ( resid 18 and name H5  ) 7.0 7.0 0.0
!
! H5
! 
assign ( resid  5 and name H5  ) ( resid  4 and name H8  ) 6.0 6.0 0.0
assign ( resid  5 and name H5  ) ( resid  6 and name H5  ) 6.0 6.0 0.0
assign ( resid  6 and name H5  ) ( resid  5 and name H6  ) 7.0 7.0 0.0
assign ( resid  8 and name H5  ) ( resid  9 and name H5  ) 6.0 6.0 0.0 
assign ( resid  9 and name H5  ) ( resid 10 and name H8  ) 5.0 5.0 0.0
assign ( resid 11 and name H5  ) ( resid 10 and name H8  ) 5.0 5.0 0.0
assign ( resid 18 and name H5  ) ( resid 17 and name H8  ) 6.0 6.0 0.0
assign ( resid 18 and name H5  ) ( resid 19 and name H6  ) 6.0 6.0 0.0
assign ( resid 20 and name H5  ) ( resid 19 and name H6  ) 6.0 6.0 0.0
!
! ************************************************************************
! 
! sugar to sugar, inter-residue
! 
! ************************************************************************
! 
assign ( resid  6 and name H2'') ( resid  7 and name H4' ) 6.0 6.0 0.0
! this is from the 2D 320ms filtered NOESY
assign ( resid 10 and name H2'') ( resid 11 and name H4' ) 7.0 7.0 0.0
assign ( resid 10 and name H2'') ( resid 11 and name H5' ) 6.0 6.0 0.0
assign ( resid 10 and name H2'') ( resid 11 and name H5'') 6.0 6.0 0.0
assign ( resid 11 and name H4' ) ( resid 12 and name H4' ) 7.0 7.0 0.0
assign ( resid 11 and name H4' ) ( resid 12 and name H5' ) 7.0 7.0 0.0
assign ( resid 11 and name H4' ) ( resid 12 and name H5'') 7.0 7.0 0.0
! note: U12 H5' and H5'' are degenerate, but A13 H8 is at least
!       5.0 A close to one of them: hence these 2 constraints.
assign ( resid 13 and name H1' ) ( resid 14 and name H1' ) 6.0 6.0 0.0
assign ( resid 14 and name H1' ) ( resid 15 and name H1' ) 6.0 6.0 0.0
assign ( resid 15 and name H2'') ( resid 16 and name H1' ) 5.0 5.0 0.0
assign ( resid 16 and name H2'') ( resid 17 and name H1' ) 6.0 6.0 0.0
assign ( resid 17 and name H1' ) ( resid 18 and name H1' ) 7.0 7.0 0.0
! 
! *****************************************************************************
!
! exchangeable resonances
! 
! *****************************************************************************
!
! iminos
! 
assign ( resid  2 and name H1  ) ( resid  2 and name H1' ) 7.0 7.0 0.0
assign ( resid  2 and name H1  ) ( resid  3 and name H1  ) 6.0 6.0 0.0
assign ( resid  2 and name H1  ) ( resid  3 and name H8  ) 6.0 6.0 0.0
assign ( resid  2 and name H1  ) ( resid  3 and name H1' ) 6.0 6.0 0.0
assign ( resid  2 and name H1  ) ( resid 20 and name H3  ) 3.0 3.0 0.0
assign ( resid  2 and name H1  ) ( resid 21 and name H5  ) 6.0 6.0 0.0
assign ( resid  2 and name H1  ) ( resid 21 and name H6  ) 6.0 6.0 0.0
!
assign ( resid  3 and name H1  ) ( resid  3 and name H1' ) 6.0 6.0 0.0
assign ( resid  3 and name H1  ) ( resid  4 and name H8  ) 6.0 6.0 0.0
assign ( resid  3 and name H1  ) ( resid  4 and name H1' ) 6.0 6.0 0.0
assign ( resid  3 and name H1  ) ( resid 18 and name H3  ) 6.0 6.0 0.0
assign ( resid  3 and name H1  ) ( resid 20 and name H3  ) 6.0 6.0 0.0
assign ( resid  3 and name H1  ) ( resid 20 and name H6  ) 6.0 6.0 0.0
assign ( resid  3 and name H1  ) ( resid 20 and name H1' ) 6.0 6.0 0.0
!
assign ( resid  5 and name H3  ) ( resid  5 and name H1' ) 6.0 6.0 0.0
assign ( resid  5 and name H3  ) ( resid  6 and name H5  ) 6.0 6.0 0.0
assign ( resid  5 and name H3  ) ( resid  6 and name H1' ) 6.0 6.0 0.0
assign ( resid  5 and name H3  ) ( resid 16 and name H1  ) 6.0 6.0 0.0
assign ( resid  5 and name H3  ) ( resid 17 and name H2  ) 3.0 3.0 0.0
assign ( resid  5 and name H3  ) ( resid 18 and name H3  ) 5.0 5.0 0.0
!
assign ( resid 14 and name H1  ) ( resid  9 and name H5  ) 6.0 6.0 0.0
assign ( resid 14 and name H1  ) ( resid  9 and name H1' ) 6.0 6.0 0.0
assign ( resid 14 and name H1  ) ( resid 10 and name H2  ) 6.0 6.0 0.0
assign ( resid 14 and name H1  ) ( resid 10 and name H8  ) 6.0 6.0 0.0
assign ( resid 14 and name H1  ) ( resid 10 and name H1' ) 6.0 6.0 0.0
assign ( resid 14 and name H1  ) ( resid 13 and name H2  ) 6.0 6.0 0.0
assign ( resid 14 and name H1  ) ( resid 15 and name H1  ) 6.0 6.0 0.0
assign ( resid 14 and name H1  ) ( resid 15 and name H8  ) 6.0 6.0 0.0
assign ( resid 14 and name H1  ) ( resid 15 and name H1' ) 6.0 6.0 0.0
!
assign ( resid 15 and name H1  ) ( resid  7 and name H2  ) 6.0 6.0 0.0
assign ( resid 15 and name H1  ) ( resid  9 and name H5  ) 6.0 6.0 0.0
assign ( resid 15 and name H1  ) ( resid  9 and name H1' ) 6.0 6.0 0.0
assign ( resid 15 and name H1  ) ( resid 16 and name H1  ) 6.0 6.0 0.0
assign ( resid 15 and name H1  ) ( resid 16 and name H8  ) 6.0 6.0 0.0
assign ( resid 15 and name H1  ) ( resid 16 and name H1' ) 6.0 6.0 0.0
!
assign ( resid 16 and name H1  ) ( resid  6 and name H5  ) 6.0 6.0 0.0
assign ( resid 16 and name H1  ) ( resid  8 and name H6  ) 6.0 6.0 0.0
assign ( resid 16 and name H1  ) ( resid 16 and name H1' ) 6.0 6.0 0.0
assign ( resid 16 and name H1  ) ( resid 17 and name H2  ) 5.0 5.0 0.0
assign ( resid 16 and name H1  ) ( resid 17 and name H8  ) 6.0 6.0 0.0
assign ( resid 16 and name H1  ) ( resid 17 and name H1' ) 6.0 6.0 0.0
!
assign ( resid 18 and name H3  ) ( resid  4 and name H2  ) 3.0 3.0 0.0
assign ( resid 18 and name H3  ) ( resid  5 and name H5  ) 6.0 6.0 0.0
!
assign ( resid 20 and name H3  ) ( resid  3 and name H1' ) 6.0 6.0 0.0
assign ( resid 20 and name H3  ) ( resid 20 and name H2'') 6.0 6.0 0.0
assign ( resid 20 and name H3  ) ( resid 21 and name H5  ) 5.0 5.0 0.0
assign ( resid 20 and name H3  ) ( resid 21 and name H6  ) 6.0 6.0 0.0
!
! aminos
! 
assign ( resid  2 and name H22 ) ( resid  3 and name H8  ) 6.0 6.0 0.0
assign ( resid  2 and name H22 ) ( resid 20 and name H3  ) 5.0 5.0 0.0
assign ( resid  2 and name H22 ) ( resid 21 and name H6  ) 6.0 6.0 0.0
assign ( resid  2 and name H22 ) ( resid 21 and name H1' ) 5.0 5.0 0.0
! 
assign ( resid  3 and name H21 ) ( resid  4 and name H1' ) 6.0 6.0 0.0
assign ( resid  3 and name H22 ) ( resid  4 and name H1' ) 6.0 6.0 0.0
assign ( resid  3 and name H21 ) ( resid 20 and name H1' ) 6.0 6.0 0.0
assign ( resid  3 and name H22 ) ( resid 20 and name H1' ) 6.0 6.0 0.0
! 
assign ( resid  4 and name H61 ) ( resid  3 and name H1  ) 6.0 6.0 0.0
assign ( resid  4 and name H62 ) ( resid  3 and name H1  ) 6.0 6.0 0.0
assign ( resid  4 and name H61 ) ( resid 18 and name H3  ) 3.0 3.0 0.0
assign ( resid  4 and name H62 ) ( resid 18 and name H3  ) 5.0 5.0 0.0
!
assign ( resid  6 and name H41 ) ( resid  5 and name H3  ) 5.0 5.0 0.0
assign ( resid  6 and name H42 ) ( resid  5 and name H3  ) 5.0 5.0 0.0
assign ( resid  6 and name H42 ) ( resid  5 and name H5  ) 6.0 6.0 0.0
assign ( resid  6 and name H41 ) ( resid  5 and name H6  ) 6.0 6.0 0.0
assign ( resid  6 and name H41 ) ( resid  8 and name H41 ) 6.0 6.0 0.0
assign ( resid  6 and name H42 ) ( resid  8 and name H41 ) 6.0 6.0 0.0
assign ( resid  6 and name H42 ) ( resid  8 and name H42 ) 6.0 6.0 0.0
assign ( resid  6 and name H42 ) ( resid  8 and name H5  ) 6.0 6.0 0.0
assign ( resid  6 and name H42 ) ( resid  8 and name H6  ) 7.0 7.0 0.0
assign ( resid  6 and name H42 ) ( resid 15 and name H1  ) 6.0 6.0 0.0
assign ( resid  6 and name H41 ) ( resid 16 and name H1  ) 5.0 5.0 0.0
assign ( resid  6 and name H42 ) ( resid 16 and name H1  ) 3.0 3.0 0.0
!
assign ( resid  8 and name H41 ) ( resid  6 and name H5  ) 7.0 7.0 0.0
assign ( resid  8 and name H42 ) ( resid  9 and name H41 ) 6.0 6.0 0.0
assign ( resid  8 and name H42 ) ( resid  9 and name H42 ) 6.0 6.0 0.0
assign ( resid  8 and name H41 ) ( resid  9 and name H42 ) 6.0 6.0 0.0
assign ( resid  8 and name H41 ) ( resid 14 and name H1  ) 6.0 6.0 0.0
assign ( resid  8 and name H42 ) ( resid 14 and name H1  ) 6.0 6.0 0.0
assign ( resid  8 and name H41 ) ( resid 15 and name H1  ) 5.0 5.0 0.0
assign ( resid  8 and name H42 ) ( resid 15 and name H1  ) 3.0 3.0 0.0
assign ( resid  8 and name H41 ) ( resid 16 and name H1  ) 6.0 6.0 0.0
assign ( resid  8 and name H42 ) ( resid 16 and name H1  ) 6.0 6.0 0.0
!
assign ( resid  9 and name H41 ) ( resid 10 and name H61 ) 6.0 6.0 0.0
assign ( resid  9 and name H42 ) ( resid 10 and name H61 ) 6.0 6.0 0.0
assign ( resid  9 and name H41 ) ( resid 10 and name H2  ) 6.0 6.0 0.0
assign ( resid  9 and name H41 ) ( resid 14 and name H1  ) 5.0 5.0 0.0
assign ( resid  9 and name H42 ) ( resid 14 and name H1  ) 3.0 3.0 0.0
assign ( resid  9 and name H41 ) ( resid 15 and name H1  ) 6.0 6.0 0.0
assign ( resid  9 and name H42 ) ( resid 15 and name H1  ) 6.0 6.0 0.0
!
assign ( resid 10 and name H61 ) ( resid 14 and name H1  ) 6.0 6.0 0.0
!
assign ( resid 13 and name H61 ) ( resid 10 and name H2  ) 5.0 5.0 0.0
!
assign ( resid 19 and name H41 ) ( resid 18 and name H3  ) 5.0 5.0 0.0
assign ( resid 19 and name H42 ) ( resid 18 and name H3  ) 5.0 5.0 0.0
assign ( resid 19 and name H41 ) ( resid 18 and name H6  ) 6.0 6.0 0.0
assign ( resid 19 and name H41 ) ( resid  3 and name H1  ) 5.0 5.0 0.0
assign ( resid 19 and name H42 ) ( resid  3 and name H1  ) 3.0 3.0 0.0
!
!
! *****************************************************************************
!
! hydrogen bond base pair constraints
! 
! *****************************************************************************
! 
! G1-C21 
! 
assign ( resid 1 and name O6   ) ( resid 21 and name H42  ) 2.00 0.2 0.5
assign ( resid 1 and name O6   ) ( resid 21 and name N4   ) 2.90 0.3 0.7
assign ( resid 1 and name H1   ) ( resid 21 and name N3   ) 2.00 0.2 0.5
assign ( resid 1 and name N1   ) ( resid 21 and name N3   ) 2.90 0.3 0.7
assign ( resid 1 and name H22  ) ( resid 21 and name O2   ) 2.00 0.2 0.5
assign ( resid 1 and name N2   ) ( resid 21 and name O2   ) 2.90 0.3 0.7
! 
! G2-U20 
! 
assign ( resid 2 and name O6   ) ( resid 20 and name H3   ) 2.00 0.2 0.5
assign ( resid 2 and name O6   ) ( resid 20 and name N3   ) 2.90 0.3 0.7
assign ( resid 2 and name H1   ) ( resid 20 and name O2   ) 2.00 0.2 0.5
assign ( resid 2 and name N1   ) ( resid 20 and name O2   ) 2.90 0.3 0.7
! 
! G3-C19 
! 
assign ( resid 3 and name O6   ) ( resid 19 and name H42  ) 2.00 0.2 0.5
assign ( resid 3 and name O6   ) ( resid 19 and name N4   ) 2.90 0.3 0.7
assign ( resid 3 and name H1   ) ( resid 19 and name N3   ) 2.00 0.2 0.5
assign ( resid 3 and name N1   ) ( resid 19 and name N3   ) 2.90 0.3 0.7
assign ( resid 3 and name H22  ) ( resid 19 and name O2   ) 2.00 0.2 0.5
assign ( resid 3 and name N2   ) ( resid 19 and name O2   ) 2.90 0.3 0.7
! 
! A4-U18 
! 
assign ( resid 4 and name H61  ) ( resid 18 and name O4   ) 2.00 0.2 0.5
assign ( resid 4 and name N6   ) ( resid 18 and name O4   ) 2.90 0.3 0.7
assign ( resid 4 and name N1   ) ( resid 18 and name H3   ) 2.00 0.2 0.5
assign ( resid 4 and name N1   ) ( resid 18 and name N3   ) 2.90 0.3 0.7
! 
! U5-A17 
! 
assign ( resid 5 and name O4   ) ( resid 17 and name H61  ) 2.00 0.2 0.5
assign ( resid 5 and name O4   ) ( resid 17 and name N6   ) 2.90 0.3 0.7
assign ( resid 5 and name H3   ) ( resid 17 and name N1   ) 2.00 0.2 0.5
assign ( resid 5 and name N3   ) ( resid 17 and name N1   ) 2.90 0.3 0.7
! 
! C6-G16 
! 
assign ( resid 6 and name H42  ) ( resid 16 and name O6   ) 2.00 0.2 0.5
assign ( resid 6 and name N4   ) ( resid 16 and name O6   ) 2.90 0.3 0.7
assign ( resid 6 and name N3   ) ( resid 16 and name H1   ) 2.00 0.2 0.5
assign ( resid 6 and name N3   ) ( resid 16 and name N1   ) 2.90 0.3 0.7
assign ( resid 6 and name O2   ) ( resid 16 and name H22  ) 2.00 0.2 0.5
assign ( resid 6 and name O2   ) ( resid 16 and name N2   ) 2.90 0.3 0.7
! 
! C8-G15 
! 
assign ( resid 8 and name H42  ) ( resid 15 and name O6   ) 2.00 0.2 0.5
assign ( resid 8 and name N4   ) ( resid 15 and name O6   ) 2.90 0.3 0.7
assign ( resid 8 and name N3   ) ( resid 15 and name H1   ) 2.00 0.2 0.5
assign ( resid 8 and name N3   ) ( resid 15 and name N1   ) 2.90 0.3 0.7
assign ( resid 8 and name O2   ) ( resid 15 and name H22  ) 2.00 0.2 0.5
assign ( resid 8 and name O2   ) ( resid 15 and name N2   ) 2.90 0.3 0.7
! 
! G9-C14 
! 
assign ( resid 9 and name H42  ) ( resid 14 and name O6   ) 2.00 0.2 0.5
assign ( resid 9 and name N4   ) ( resid 14 and name O6   ) 2.90 0.3 0.7
assign ( resid 9 and name N3   ) ( resid 14 and name H1   ) 2.00 0.2 0.5
assign ( resid 9 and name N3   ) ( resid 14 and name N1   ) 2.90 0.3 0.7
assign ( resid 9 and name O2   ) ( resid 14 and name H22  ) 2.00 0.2 0.5
assign ( resid 9 and name O2   ) ( resid 14 and name N2   ) 2.90 0.3 0.7
! 
!********************************************************************
!
!sugar pucker constraints (A7 is c2'-endo)
!
!********************************************************************
!
! G1 - 3' endo
! 
assign (segid R17S and resid 1  and name O4') 
       (segid R17S and resid 1  and name C4') 
       (segid R17S and resid 1  and name C3') 
       (segid R17S and resid 1  and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 1  and name C4') 
       (segid R17S and resid 1  and name C3') 
       (segid R17S and resid 1  and name C2') 
       (segid R17S and resid 1  and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 1  and name C3') 
       (segid R17S and resid 1  and name C2') 
       (segid R17S and resid 1  and name C1') 
       (segid R17S and resid 1  and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 1  and name C2') 
       (segid R17S and resid 1  and name C1') 
       (segid R17S and resid 1  and name O4') 
       (segid R17S and resid 1  and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 1  and name C1') 
       (segid R17S and resid 1  and name O4') 
       (segid R17S and resid 1  and name C4') 
       (segid R17S and resid 1  and name C3') 30.0  20.7  3.0 2 
! 
! G2 - 3' endo
! 
assign (segid R17S and resid 2  and name O4') 
       (segid R17S and resid 2  and name C4') 
       (segid R17S and resid 2  and name C3') 
       (segid R17S and resid 2  and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 2  and name C4') 
       (segid R17S and resid 2  and name C3') 
       (segid R17S and resid 2  and name C2') 
       (segid R17S and resid 2  and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 2  and name C3') 
       (segid R17S and resid 2  and name C2') 
       (segid R17S and resid 2  and name C1') 
       (segid R17S and resid 2  and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 2  and name C2') 
       (segid R17S and resid 2  and name C1') 
       (segid R17S and resid 2  and name O4') 
       (segid R17S and resid 2  and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 2  and name C1') 
       (segid R17S and resid 2  and name O4') 
       (segid R17S and resid 2  and name C4') 
       (segid R17S and resid 2  and name C3') 30.0  20.7  3.0 2 
! 
! G3 - 3' endo 
! 
assign (segid R17S and resid 3  and name O4') 
       (segid R17S and resid 3  and name C4') 
       (segid R17S and resid 3  and name C3') 
       (segid R17S and resid 3  and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 3  and name C4') 
       (segid R17S and resid 3  and name C3') 
       (segid R17S and resid 3  and name C2') 
       (segid R17S and resid 3  and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 3  and name C3') 
       (segid R17S and resid 3  and name C2') 
       (segid R17S and resid 3  and name C1') 
       (segid R17S and resid 3  and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 3  and name C2') 
       (segid R17S and resid 3  and name C1') 
       (segid R17S and resid 3  and name O4') 
       (segid R17S and resid 3  and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 3  and name C1') 
       (segid R17S and resid 3  and name O4') 
       (segid R17S and resid 3  and name C4') 
       (segid R17S and resid 3  and name C3') 30.0  20.7  3.0 2 
! 
! A4 - 3' endo
! 
assign (segid R17S and resid 4  and name O4') 
       (segid R17S and resid 4  and name C4') 
       (segid R17S and resid 4  and name C3') 
       (segid R17S and resid 4  and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 4  and name C4') 
       (segid R17S and resid 4  and name C3') 
       (segid R17S and resid 4  and name C2') 
       (segid R17S and resid 4  and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 4  and name C3') 
       (segid R17S and resid 4  and name C2') 
       (segid R17S and resid 4  and name C1') 
       (segid R17S and resid 4  and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 4  and name C2') 
       (segid R17S and resid 4  and name C1') 
       (segid R17S and resid 4  and name O4') 
       (segid R17S and resid 4  and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 4  and name C1') 
       (segid R17S and resid 4  and name O4') 
       (segid R17S and resid 4  and name C4') 
       (segid R17S and resid 4  and name C3') 30.0  20.7  3.0 2 
! 
! U5 - 3' endo
! 
assign (segid R17S and resid 5  and name O4') 
       (segid R17S and resid 5  and name C4') 
       (segid R17S and resid 5  and name C3') 
       (segid R17S and resid 5  and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 5  and name C4') 
       (segid R17S and resid 5  and name C3') 
       (segid R17S and resid 5  and name C2') 
       (segid R17S and resid 5  and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 5  and name C3') 
       (segid R17S and resid 5  and name C2') 
       (segid R17S and resid 5  and name C1') 
       (segid R17S and resid 5  and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 5  and name C2') 
       (segid R17S and resid 5  and name C1') 
       (segid R17S and resid 5  and name O4') 
       (segid R17S and resid 5  and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 5  and name C1') 
       (segid R17S and resid 5  and name O4') 
       (segid R17S and resid 5  and name C4') 
       (segid R17S and resid 5  and name C3') 30.0  20.7  3.0 2 
! 
! C6 - 3' endo
! 
assign (segid R17S and resid 6  and name O4') 
       (segid R17S and resid 6  and name C4') 
       (segid R17S and resid 6  and name C3') 
       (segid R17S and resid 6  and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 6  and name C4') 
       (segid R17S and resid 6  and name C3') 
       (segid R17S and resid 6  and name C2') 
       (segid R17S and resid 6  and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 6  and name C3') 
       (segid R17S and resid 6  and name C2') 
       (segid R17S and resid 6  and name C1') 
       (segid R17S and resid 6  and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 6  and name C2') 
       (segid R17S and resid 6  and name C1') 
       (segid R17S and resid 6  and name O4') 
       (segid R17S and resid 6  and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 6  and name C1') 
       (segid R17S and resid 6  and name O4') 
       (segid R17S and resid 6  and name C4') 
       (segid R17S and resid 6  and name C3') 30.0  20.7  3.0 2 
! 
! A7 - exchanging but 2'-endo here
! 
assign (segid R17S and resid 7  and name O4') 
       (segid R17S and resid 7  and name C4') 
       (segid R17S and resid 7  and name C3') 
       (segid R17S and resid 7  and name C2') 30.0  33.3  3.0 2 
assign (segid R17S and resid 7  and name C4') 
       (segid R17S and resid 7  and name C3') 
       (segid R17S and resid 7  and name C2') 
       (segid R17S and resid 7  and name C1') 30.0 -34.9  3.0 2 
assign (segid R17S and resid 7  and name C3') 
       (segid R17S and resid 7  and name C2') 
       (segid R17S and resid 7  and name C1') 
       (segid R17S and resid 7  and name O4') 30.0  24.9  3.0 2 
assign (segid R17S and resid 7  and name C2') 
       (segid R17S and resid 7  and name C1') 
       (segid R17S and resid 7  and name O4') 
       (segid R17S and resid 7  and name C4') 30.0  -4.2  3.0 2 
assign (segid R17S and resid 7  and name C1') 
       (segid R17S and resid 7  and name O4') 
       (segid R17S and resid 7  and name C4') 
       (segid R17S and resid 7  and name C3') 30.0 -18.3  3.0 2 
! 
! C8 - 3' endo
! 
assign (segid R17S and resid 8  and name O4') 
       (segid R17S and resid 8  and name C4') 
       (segid R17S and resid 8  and name C3') 
       (segid R17S and resid 8  and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 8  and name C4') 
       (segid R17S and resid 8  and name C3') 
       (segid R17S and resid 8  and name C2') 
       (segid R17S and resid 8  and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 8  and name C3') 
       (segid R17S and resid 8  and name C2') 
       (segid R17S and resid 8  and name C1') 
       (segid R17S and resid 8  and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 8  and name C2') 
       (segid R17S and resid 8  and name C1') 
       (segid R17S and resid 8  and name O4') 
       (segid R17S and resid 8  and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 8  and name C1') 
       (segid R17S and resid 8  and name O4') 
       (segid R17S and resid 8  and name C4') 
       (segid R17S and resid 8  and name C3') 30.0  20.7  3.0 2 
! 
! C9 - 3' endo
! 
assign (segid R17S and resid 9  and name O4') 
       (segid R17S and resid 9  and name C4') 
       (segid R17S and resid 9  and name C3') 
       (segid R17S and resid 9  and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 9  and name C4') 
       (segid R17S and resid 9  and name C3') 
       (segid R17S and resid 9  and name C2') 
       (segid R17S and resid 9  and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 9  and name C3') 
       (segid R17S and resid 9  and name C2') 
       (segid R17S and resid 9  and name C1') 
       (segid R17S and resid 9  and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 9  and name C2') 
       (segid R17S and resid 9  and name C1') 
       (segid R17S and resid 9  and name O4') 
       (segid R17S and resid 9  and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 9  and name C1') 
       (segid R17S and resid 9  and name O4') 
       (segid R17S and resid 9  and name C4') 
       (segid R17S and resid 9  and name C3') 30.0  20.7  3.0 2 
! 
! A10 - 3' endo
! 
assign (segid R17S and resid 10 and name O4') 
       (segid R17S and resid 10 and name C4') 
       (segid R17S and resid 10 and name C3') 
       (segid R17S and resid 10 and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 10 and name C4') 
       (segid R17S and resid 10 and name C3') 
       (segid R17S and resid 10 and name C2') 
       (segid R17S and resid 10 and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 10 and name C3') 
       (segid R17S and resid 10 and name C2') 
       (segid R17S and resid 10 and name C1') 
       (segid R17S and resid 10 and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 10 and name C2') 
       (segid R17S and resid 10 and name C1') 
       (segid R17S and resid 10 and name O4') 
       (segid R17S and resid 10 and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 10 and name C1') 
       (segid R17S and resid 10 and name O4') 
       (segid R17S and resid 10 and name C4') 
       (segid R17S and resid 10 and name C3') 30.0  20.7  3.0 2 
! 
! U11 - 2' endo
! 
assign (segid R17S and resid 11 and name O4') 
       (segid R17S and resid 11 and name C4') 
       (segid R17S and resid 11 and name C3') 
       (segid R17S and resid 11 and name C2') 30.0  33.3  3.0 2 
assign (segid R17S and resid 11 and name C4') 
       (segid R17S and resid 11 and name C3') 
       (segid R17S and resid 11 and name C2') 
       (segid R17S and resid 11 and name C1') 30.0 -34.9  3.0 2 
assign (segid R17S and resid 11 and name C3') 
       (segid R17S and resid 11 and name C2') 
       (segid R17S and resid 11 and name C1') 
       (segid R17S and resid 11 and name O4') 30.0  24.9  3.0 2 
assign (segid R17S and resid 11 and name C2') 
       (segid R17S and resid 11 and name C1') 
       (segid R17S and resid 11 and name O4') 
       (segid R17S and resid 11 and name C4') 30.0  -4.2  3.0 2 
assign (segid R17S and resid 11 and name C1') 
       (segid R17S and resid 11 and name O4') 
       (segid R17S and resid 11 and name C4') 
       (segid R17S and resid 11 and name C3') 30.0 -18.3  3.0 2 
! 
! U12 - 2' endo
! 
assign (segid R17S and resid 12 and name O4') 
       (segid R17S and resid 12 and name C4') 
       (segid R17S and resid 12 and name C3') 
       (segid R17S and resid 12 and name C2') 30.0  33.3  3.0 2 
assign (segid R17S and resid 12 and name C4') 
       (segid R17S and resid 12 and name C3') 
       (segid R17S and resid 12 and name C2') 
       (segid R17S and resid 12 and name C1') 30.0 -34.9  3.0 2 
assign (segid R17S and resid 12 and name C3') 
       (segid R17S and resid 12 and name C2') 
       (segid R17S and resid 12 and name C1') 
       (segid R17S and resid 12 and name O4') 30.0  24.9  3.0 2 
assign (segid R17S and resid 12 and name C2') 
       (segid R17S and resid 12 and name C1') 
       (segid R17S and resid 12 and name O4') 
       (segid R17S and resid 12 and name C4') 30.0  -4.2  3.0 2 
assign (segid R17S and resid 12 and name C1') 
       (segid R17S and resid 12 and name O4') 
       (segid R17S and resid 12 and name C4') 
       (segid R17S and resid 12 and name C3') 30.0 -18.3  3.0 2 
! 
! A13 - exchanging
! 
assign (segid R17S and resid 13 and name O4') 
       (segid R17S and resid 13 and name C4') 
       (segid R17S and resid 13 and name C3') 
       (segid R17S and resid 13 and name C2') 30.0 -1.5  38.0 2 
assign (segid R17S and resid 13 and name C4') 
       (segid R17S and resid 13 and name C3') 
       (segid R17S and resid 13 and name C2') 
       (segid R17S and resid 13 and name C1') 30.0  1.2  39.0 2 
assign (segid R17S and resid 13 and name C3') 
       (segid R17S and resid 13 and name C2') 
       (segid R17S and resid 13 and name C1') 
       (segid R17S and resid 13 and name O4') 30.0  -0.5 29.0 2 
assign (segid R17S and resid 13 and name C2') 
       (segid R17S and resid 13 and name C1') 
       (segid R17S and resid 13 and name O4') 
       (segid R17S and resid 13 and name C4') 30.0  -0.4  7.0 2 
assign (segid R17S and resid 13 and name C1') 
       (segid R17S and resid 13 and name O4') 
       (segid R17S and resid 13 and name C4') 
       (segid R17S and resid 13 and name C3') 30.0   1.2 23.0 2 
! 
! G14 - 3' endo
! 
assign (segid R17S and resid 14 and name O4') 
       (segid R17S and resid 14 and name C4') 
       (segid R17S and resid 14 and name C3') 
       (segid R17S and resid 14 and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 14 and name C4') 
       (segid R17S and resid 14 and name C3') 
       (segid R17S and resid 14 and name C2') 
       (segid R17S and resid 14 and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 14 and name C3') 
       (segid R17S and resid 14 and name C2') 
       (segid R17S and resid 14 and name C1') 
       (segid R17S and resid 14 and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 14 and name C2') 
       (segid R17S and resid 14 and name C1') 
       (segid R17S and resid 14 and name O4') 
       (segid R17S and resid 14 and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 14 and name C1') 
       (segid R17S and resid 14 and name O4') 
       (segid R17S and resid 14 and name C4') 
       (segid R17S and resid 14 and name C3') 30.0  20.7  3.0 2 
! 
! G15 - 3' endo
! 
assign (segid R17S and resid 15 and name O4') 
       (segid R17S and resid 15 and name C4') 
       (segid R17S and resid 15 and name C3') 
       (segid R17S and resid 15 and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 15 and name C4') 
       (segid R17S and resid 15 and name C3') 
       (segid R17S and resid 15 and name C2') 
       (segid R17S and resid 15 and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 15 and name C3') 
       (segid R17S and resid 15 and name C2') 
       (segid R17S and resid 15 and name C1') 
       (segid R17S and resid 15 and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 15 and name C2') 
       (segid R17S and resid 15 and name C1') 
       (segid R17S and resid 15 and name O4') 
       (segid R17S and resid 15 and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 15 and name C1') 
       (segid R17S and resid 15 and name O4') 
       (segid R17S and resid 15 and name C4') 
       (segid R17S and resid 15 and name C3') 30.0  20.7  3.0 2 
! 
! G16 - 3' endo
! 
assign (segid R17S and resid 16 and name O4') 
       (segid R17S and resid 16 and name C4') 
       (segid R17S and resid 16 and name C3') 
       (segid R17S and resid 16 and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 16 and name C4') 
       (segid R17S and resid 16 and name C3') 
       (segid R17S and resid 16 and name C2') 
       (segid R17S and resid 16 and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 16 and name C3') 
       (segid R17S and resid 16 and name C2') 
       (segid R17S and resid 16 and name C1') 
       (segid R17S and resid 16 and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 16 and name C2') 
       (segid R17S and resid 16 and name C1') 
       (segid R17S and resid 16 and name O4') 
       (segid R17S and resid 16 and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 16 and name C1') 
       (segid R17S and resid 16 and name O4') 
       (segid R17S and resid 16 and name C4') 
       (segid R17S and resid 16 and name C3') 30.0  20.7  3.0 2 
! 
! A17 - 3' endo
! 
assign (segid R17S and resid 17 and name O4') 
       (segid R17S and resid 17 and name C4') 
       (segid R17S and resid 17 and name C3') 
       (segid R17S and resid 17 and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 17 and name C4') 
       (segid R17S and resid 17 and name C3') 
       (segid R17S and resid 17 and name C2') 
       (segid R17S and resid 17 and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 17 and name C3') 
       (segid R17S and resid 17 and name C2') 
       (segid R17S and resid 17 and name C1') 
       (segid R17S and resid 17 and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 17 and name C2') 
       (segid R17S and resid 17 and name C1') 
       (segid R17S and resid 17 and name O4') 
       (segid R17S and resid 17 and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 17 and name C1') 
       (segid R17S and resid 17 and name O4') 
       (segid R17S and resid 17 and name C4') 
       (segid R17S and resid 17 and name C3') 30.0  20.7  3.0 2 
! 
! U18 - 3' endo
! 
assign (segid R17S and resid 18 and name O4') 
       (segid R17S and resid 18 and name C4') 
       (segid R17S and resid 18 and name C3') 
       (segid R17S and resid 18 and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 18 and name C4') 
       (segid R17S and resid 18 and name C3') 
       (segid R17S and resid 18 and name C2') 
       (segid R17S and resid 18 and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 18 and name C3') 
       (segid R17S and resid 18 and name C2') 
       (segid R17S and resid 18 and name C1') 
       (segid R17S and resid 18 and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 18 and name C2') 
       (segid R17S and resid 18 and name C1') 
       (segid R17S and resid 18 and name O4') 
       (segid R17S and resid 18 and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 18 and name C1') 
       (segid R17S and resid 18 and name O4') 
       (segid R17S and resid 18 and name C4') 
       (segid R17S and resid 18 and name C3') 30.0  20.7  3.0 2 
! 
! C19 - 3' endo
! 
assign (segid R17S and resid 19 and name O4') 
       (segid R17S and resid 19 and name C4') 
       (segid R17S and resid 19 and name C3') 
       (segid R17S and resid 19 and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 19 and name C4') 
       (segid R17S and resid 19 and name C3') 
       (segid R17S and resid 19 and name C2') 
       (segid R17S and resid 19 and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 19 and name C3') 
       (segid R17S and resid 19 and name C2') 
       (segid R17S and resid 19 and name C1') 
       (segid R17S and resid 19 and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 19 and name C2') 
       (segid R17S and resid 19 and name C1') 
       (segid R17S and resid 19 and name O4') 
       (segid R17S and resid 19 and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 19 and name C1') 
       (segid R17S and resid 19 and name O4') 
       (segid R17S and resid 19 and name C4') 
       (segid R17S and resid 19 and name C3') 30.0  20.7  3.0 2 
!
! U20 - 3' endo
! 
assign (segid R17S and resid 20 and name O4') 
       (segid R17S and resid 20 and name C4') 
       (segid R17S and resid 20 and name C3') 
       (segid R17S and resid 20 and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 20 and name C4') 
       (segid R17S and resid 20 and name C3') 
       (segid R17S and resid 20 and name C2') 
       (segid R17S and resid 20 and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 20 and name C3') 
       (segid R17S and resid 20 and name C2') 
       (segid R17S and resid 20 and name C1') 
       (segid R17S and resid 20 and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 20 and name C2') 
       (segid R17S and resid 20 and name C1') 
       (segid R17S and resid 20 and name O4') 
       (segid R17S and resid 20 and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 20 and name C1') 
       (segid R17S and resid 20 and name O4') 
       (segid R17S and resid 20 and name C4') 
       (segid R17S and resid 20 and name C3') 30.0  20.7  3.0 2 
! 
! C21 - 3' endo (major conformation)
! 
assign (segid R17S and resid 21 and name O4') 
       (segid R17S and resid 21 and name C4') 
       (segid R17S and resid 21 and name C3') 
       (segid R17S and resid 21 and name C2') 30.0 -36.2  3.0 2 
assign (segid R17S and resid 21 and name C4') 
       (segid R17S and resid 21 and name C3') 
       (segid R17S and resid 21 and name C2') 
       (segid R17S and resid 21 and name C1') 30.0  37.3  3.0 2 
assign (segid R17S and resid 21 and name C3') 
       (segid R17S and resid 21 and name C2') 
       (segid R17S and resid 21 and name C1') 
       (segid R17S and resid 21 and name O4') 30.0 -25.8  3.0 2 
assign (segid R17S and resid 21 and name C2') 
       (segid R17S and resid 21 and name C1') 
       (segid R17S and resid 21 and name O4') 
       (segid R17S and resid 21 and name C4') 30.0   3.4  3.0 2 
assign (segid R17S and resid 21 and name C1') 
       (segid R17S and resid 21 and name O4') 
       (segid R17S and resid 21 and name C4') 
       (segid R17S and resid 21 and name C3') 30.0  20.7  3.0 2 
! backbone constraints for the thio-R17 hairpin
! 
! ****************************************************************************
! 
! beta 
! 
! ****************************************************************************
! 
! 
! G1 - no 5' phosphate
! 
! 
! G2 (definitely no H5'/H5'' peak in HetCor 120)
! 
assign (segid R17S and resid  2  and name P  ) 
       (segid R17S and resid  2  and name O5') 
       (segid R17S and resid  2  and name C5')
       (segid R17S and resid  2  and name C4') 30.0 -180 20.0 2
! 
! G3 (definitely no H5'/H5'' peak in HetCor 120)
! 
assign (segid R17S and resid  3  and name P  ) 
       (segid R17S and resid  3  and name O5') 
       (segid R17S and resid  3  and name C5')
       (segid R17S and resid  3  and name C4') 30.0 -180 20.0 2
! 
! A4 ?
! 
! U5 (H5' is overlapped in HetCor 120)
! 
! C6 (H5' is overlapped in HetCor 120)
! 
! A7 (definite H5',H5'' peaks in HetCor 120)
! 
! C8 (definite of H5'/H5'' peak in HetCor 120)
! 
! C9 (weak H5' peak in HetCor 120)
! 
! A10 (can *barely* make out H5'/H5'' peaks in noise of HetCor 120)
! 
! U11 (definite H5' peak in HetCor 120)
! 
! U12 (strong H5'/H5' peak in HetCor 120)
! 
! A13 (definite H5',H5'' peaks in HetCor 120)
! 
! G14 (definite H5',H5'' peaks in HetCor 120)
! 
! G15 (definitely no H5'/H5'' peak in HetCor 120)
! 
assign (segid R17S and resid 15  and name P  ) 
       (segid R17S and resid 15  and name O5') 
       (segid R17S and resid 15  and name C5')
       (segid R17S and resid 15  and name C4') 30.0 -180 20.0 2
! 
! G16 (definitely no H5'/H5'' peak in HetCor 120)
! 
assign (segid R17S and resid 16  and name P  ) 
       (segid R17S and resid 16  and name O5') 
       (segid R17S and resid 16  and name C5')
       (segid R17S and resid 16  and name C4') 30.0 -180 20.0 2
! 
! A17 (definite H5' peak in HetCor 120)
! 
! U18 (H5' peak is overlapped in HetCor 120)
! 
! C19 (definitely no H5'/H5'' peak in HetCor 120)
! 
assign (segid R17S and resid 19  and name P  ) 
       (segid R17S and resid 19  and name O5') 
       (segid R17S and resid 19  and name C5')
       (segid R17S and resid 19  and name C4') 30.0 -180 20.0 2
! 
! U20 (definitely no H5'/H5'' peak in HetCor 120)
! 
assign (segid R17S and resid 20  and name P  ) 
       (segid R17S and resid 20  and name O5') 
       (segid R17S and resid 20  and name C5')
       (segid R17S and resid 20  and name C4') 30.0 -180 20.0 2
! 
! C21 (definitely no H5'/H5'' peak in HetCor 120, P-C4' 9-12 Hz)
! 
assign (segid R17S and resid 21  and name P  ) 
       (segid R17S and resid 21  and name O5') 
       (segid R17S and resid 21  and name C5')
       (segid R17S and resid 21  and name C4') 30.0 -180 20.0 2
! 
! ****************************************************************************
! 
! gamma 
! 
! ****************************************************************************
!
!
! G1 (doesn't really matter)
! 
! G2 ?
! 
! G3 ?
! 
! A4 ?
! 
! U5 (definitely no H4'-H5'/H5'' peaks in DQF-COSY)
! 
assign (segid R17S and resid  5  and name O5') 
       (segid R17S and resid  5  and name C5') 
       (segid R17S and resid  5  and name C4')
       (segid R17S and resid  5  and name C3') 30.0 60.0 20.0 2
! 
! C6 (definitely no H4'-H5'/H5'' peaks in DQF-COSY, 
!     but unequal H4'-H5'/H5" peaks in 80 ms 3D NOESY)
! 
! A7 ?
! 
! C8 ?
! 
! C9 ?
! 
! A10 ?
! 
! U11 (weak H4'-H5' peak in DQF-COSY,
!      unequal H4'-H5'/H5" peaks in 80 ms 3D NOESY)
! 
! U12 (definite H4'-H5'/H5'' peak 6-7 Hz in DQF-COSY)
! 
! A13 (definite H4'-H5'' peak 5-6 Hz in DQF-COSY)
! 
! G14 (definitely no H4'-H5'/H5'' peaks in DQF-COSY,
!      but unequal H4'-H5'/H5" peaks in 80 ms 3D NOESY)
! 
! G15 ?
! 
! G16 ?
! 
! A17 ?
! 
! U18 ?
! 
! C19 ?
! 
! U20 ?
! 
! C21 ?
! 
! ****************************************************************************
! 
! epsilon 
! 
! ****************************************************************************
! 
!
! G1 (trans)
! 
assign (segid R17S and resid  1  and name C4')
       (segid R17S and resid  1  and name C3')
       (segid R17S and resid  1  and name O3')
       (segid R17S and resid  2  and name P  ) 30.0 -145.0 20.0 2
!
! G2 (trans)
! 
assign (segid R17S and resid  2  and name C4')
       (segid R17S and resid  2  and name C3')
       (segid R17S and resid  2  and name O3')
       (segid R17S and resid  3  and name P  ) 30.0 -145.0 20.0 2
!
! G3 (unsure)
! 
assign (segid R17S and resid  3  and name C4')
       (segid R17S and resid  3  and name C3')
       (segid R17S and resid  3  and name O3')
       (segid R17S and resid  4  and name P  ) 30.0 -120.0 45.0 2
!
! A4 (unsure)
! 
assign (segid R17S and resid  4  and name C4')
       (segid R17S and resid  4  and name C3')
       (segid R17S and resid  4  and name O3')
       (segid R17S and resid  5  and name P  ) 30.0 -120.0 45.0 2
!
! U5 (trans)
! 
assign (segid R17S and resid  5  and name C4')
       (segid R17S and resid  5  and name C3')
       (segid R17S and resid  5  and name O3')
       (segid R17S and resid  6  and name P  ) 30.0 -145.0 20.0 2
!
! C6 (trans by C2'-P, but C4'-P... ?)
! 
assign (segid R17S and resid  6  and name C4')
       (segid R17S and resid  6  and name C3')
       (segid R17S and resid  6  and name O3')
       (segid R17S and resid  7  and name P  ) 30.0 -120.0 45.0 2
!
! A7 (unsure)
! 
assign (segid R17S and resid  7  and name C4')
       (segid R17S and resid  7  and name C3')
       (segid R17S and resid  7  and name O3')
       (segid R17S and resid  8  and name P  ) 30.0 -120.0 45.0 2
!
! C8 (unsure)
! 
assign (segid R17S and resid  8  and name C4')
       (segid R17S and resid  8  and name C3')
       (segid R17S and resid  8  and name O3')
       (segid R17S and resid  9  and name P  ) 30.0 -120.0 45.0 2
!
! C9 (trans)
! 
assign (segid R17S and resid  9  and name C4')
       (segid R17S and resid  9  and name C3')
       (segid R17S and resid  9  and name O3')
       (segid R17S and resid 10  and name P  ) 30.0 -145.0 20.0 2
!
! A10 (unsure)
! 
assign (segid R17S and resid 10  and name C4')
       (segid R17S and resid 10  and name C3')
       (segid R17S and resid 10  and name O3')
       (segid R17S and resid 11  and name P  ) 30.0 -120.0 45.0 2
!
! U11 (unsure- might be switching)
! 
assign (segid R17S and resid 11  and name C4')
       (segid R17S and resid 11  and name C3')
       (segid R17S and resid 11  and name O3')
       (segid R17S and resid 12  and name P  ) 30.0 -120.0 45.0 2
!
! U12 (gauche-)
! 
assign (segid R17S and resid 12  and name C4')
       (segid R17S and resid 12  and name C3')
       (segid R17S and resid 12  and name O3')
       (segid R17S and resid 13  and name P  ) 30.0 -100.0 25.0 2
!
! A13 (unsure)
! 
assign (segid R17S and resid 13  and name C4')
       (segid R17S and resid 13  and name C3')
       (segid R17S and resid 13  and name O3')
       (segid R17S and resid 14  and name P  ) 30.0 -120.0 45.0 2
!
! G14 (trans)
! 
assign (segid R17S and resid 14  and name C4')
       (segid R17S and resid 14  and name C3')
       (segid R17S and resid 14  and name O3')
       (segid R17S and resid 15  and name P  ) 30.0 -145.0 20.0 2
!
! G15 (trans)
! 
assign (segid R17S and resid 15  and name C4')
       (segid R17S and resid 15  and name C3')
       (segid R17S and resid 15  and name O3')
       (segid R17S and resid 16  and name P  ) 30.0 -145.0 20.0 2
!
! G16 (trans)
! 
assign (segid R17S and resid 16  and name C4')
       (segid R17S and resid 16  and name C3')
       (segid R17S and resid 16  and name O3')
       (segid R17S and resid 17  and name P  ) 30.0 -145.0 20.0 2
!
! A17 (unsure)
! 
assign (segid R17S and resid 17  and name C4')
       (segid R17S and resid 17  and name C3')
       (segid R17S and resid 17  and name O3')
       (segid R17S and resid 18  and name P  ) 30.0 -120.0 45.0 2
!
! U18 (unsure)
! 
assign (segid R17S and resid 18  and name C4')
       (segid R17S and resid 18  and name C3')
       (segid R17S and resid 18  and name O3')
       (segid R17S and resid 19  and name P  ) 30.0 -120.0 45.0 2
!
! C19 (trans)
! 
assign (segid R17S and resid 19  and name C4')
       (segid R17S and resid 19  and name C3')
       (segid R17S and resid 19  and name O3')
       (segid R17S and resid 20  and name P  ) 30.0 -145.0 20.0 2
!
! U20 (trans)
! 
assign (segid R17S and resid 20  and name C4')
       (segid R17S and resid 20  and name C3')
       (segid R17S and resid 20  and name O3')
       (segid R17S and resid 21  and name P  ) 30.0 -145.0 20.0 2
!
! C21 (no constraint: no 3' phosphate in molecular model)
! 
! ****************************************************************************
! 
! alpha 
! 
! ****************************************************************************
! 
! note: since all P31 shifts cluster together, alpha and zeta are being 
!       constrained to exclude the trans conformation
!
! G1 (no constraint: no 5' phosphate in molecular model)
! 
! G2 
! 
assign (segid R17S and resid  1  and name O3') 
       (segid R17S and resid  2  and name P  ) 
       (segid R17S and resid  2  and name O5')
       (segid R17S and resid  2  and name C5')  30.0  0.0 120.0 2
! 
! G3 
! 
assign (segid R17S and resid  2  and name O3') 
       (segid R17S and resid  3  and name P  ) 
       (segid R17S and resid  3  and name O5')
       (segid R17S and resid  3  and name C5')  30.0  0.0 120.0 2
! 
! A4 
! 
assign (segid R17S and resid  3  and name O3') 
       (segid R17S and resid  4  and name P  ) 
       (segid R17S and resid  4  and name O5')
       (segid R17S and resid  4  and name C5')  30.0  0.0 120.0 2
! 
! U5 
! 
assign (segid R17S and resid  4  and name O3') 
       (segid R17S and resid  5  and name P  ) 
       (segid R17S and resid  5  and name O5')
       (segid R17S and resid  5  and name C5')  30.0  0.0 120.0 2
! 
! C6 
! 
assign (segid R17S and resid  5  and name O3') 
       (segid R17S and resid  6  and name P  ) 
       (segid R17S and resid  6  and name O5')
       (segid R17S and resid  6  and name C5')  30.0  0.0 120.0 2
! 
! A7 
! 
! C8 
! 
! C9 
! 
assign (segid R17S and resid  8  and name O3') 
       (segid R17S and resid  9  and name P  ) 
       (segid R17S and resid  9  and name O5')
       (segid R17S and resid  9  and name C5')  30.0  0.0 120.0 2
! 
! A10 
! 
! U11 
! 
! U12 
! 
! A13 
! 
! G14 
! 
! G15 
! 
assign (segid R17S and resid 14  and name O3') 
       (segid R17S and resid 15  and name P  ) 
       (segid R17S and resid 15  and name O5')
       (segid R17S and resid 15  and name C5')  30.0  0.0 120.0 2
! 
! G16 
! 
! A17 
! 
! U18 
! 
assign (segid R17S and resid 17  and name O3') 
       (segid R17S and resid 18  and name P  ) 
       (segid R17S and resid 18  and name O5')
       (segid R17S and resid 18  and name C5')  30.0  0.0 120.0 2
! 
! C19 
! 
assign (segid R17S and resid 18  and name O3') 
       (segid R17S and resid 19  and name P  ) 
       (segid R17S and resid 19  and name O5')
       (segid R17S and resid 19  and name C5')  30.0  0.0 120.0 2
! 
! C20 
! 
assign (segid R17S and resid 19  and name O3') 
       (segid R17S and resid 20  and name P  ) 
       (segid R17S and resid 20  and name O5')
       (segid R17S and resid 20  and name C5')  30.0  0.0 120.0 2
! 
! C21 
! 
assign (segid R17S and resid 20  and name O3') 
       (segid R17S and resid 21  and name P  ) 
       (segid R17S and resid 21  and name O5')
       (segid R17S and resid 21  and name C5')  30.0  0.0 120.0 2
! 
! ****************************************************************************
! 
! zeta 
! 
! ****************************************************************************
! 
! note: since all P31 shifts cluster together, alpha and zeta are being 
!       constrained to within exclude the trans conformation
!
! G1 
! 
assign (segid R17S and resid  1  and name C3') 
       (segid R17S and resid  1  and name O3') 
       (segid R17S and resid  2  and name P  )
       (segid R17S and resid  2  and name O5')  30.0  0.0 120.0 2
! 
! G2 
! 
assign (segid R17S and resid  2  and name C3') 
       (segid R17S and resid  2  and name O3') 
       (segid R17S and resid  3  and name P  )
       (segid R17S and resid  3  and name O5')  30.0  0.0 120.0 2
! 
! G3 
! 
assign (segid R17S and resid  3  and name C3') 
       (segid R17S and resid  3  and name O3') 
       (segid R17S and resid  4  and name P  )
       (segid R17S and resid  4  and name O5')  30.0  0.0 120.0 2
! 
! A4 
! 
assign (segid R17S and resid  4  and name C3') 
       (segid R17S and resid  4  and name O3') 
       (segid R17S and resid  5  and name P  )
       (segid R17S and resid  5  and name O5')  30.0  0.0 120.0 2
! 
! U5 
! 
assign (segid R17S and resid  5  and name C3') 
       (segid R17S and resid  5  and name O3') 
       (segid R17S and resid  6  and name P  )
       (segid R17S and resid  6  and name O5')  30.0  0.0 120.0 2
! 
! C6 
! 
! A7 
! 
! C8 
! 
assign (segid R17S and resid  8  and name C3') 
       (segid R17S and resid  8  and name O3') 
       (segid R17S and resid  9  and name P  )
       (segid R17S and resid  9  and name O5')  30.0  0.0 120.0 2
! 
! C9 
! 
! A10 
! 
! U11 
! 
! U12 
! 
! A13 
! 
! G14 
! 
assign (segid R17S and resid 14  and name C3') 
       (segid R17S and resid 14  and name O3') 
       (segid R17S and resid 15  and name P  )
       (segid R17S and resid 15  and name O5')  30.0  0.0 120.0 2
! 
! G15 
! 
! G16 
! 
! A17 
! 
assign (segid R17S and resid 17  and name C3') 
       (segid R17S and resid 17  and name O3') 
       (segid R17S and resid 18  and name P  )
       (segid R17S and resid 18  and name O5')  30.0  0.0 120.0 2
! 
! U18 
! 
assign (segid R17S and resid 18  and name C3') 
       (segid R17S and resid 18  and name O3') 
       (segid R17S and resid 19  and name P  )
       (segid R17S and resid 19  and name O5')  30.0  0.0 120.0 2
! 
! C19 
! 
assign (segid R17S and resid 19  and name C3') 
       (segid R17S and resid 19  and name O3') 
       (segid R17S and resid 20  and name P  )
       (segid R17S and resid 20  and name O5')  30.0  0.0 120.0 2
! 
! C20 
! 
assign (segid R17S and resid 20  and name C3') 
       (segid R17S and resid 20  and name O3') 
       (segid R17S and resid 21  and name P  )
       (segid R17S and resid 21  and name O5')  30.0  0.0 120.0 2
! 
! C21 (no constraint: no 3' phosphate in molecular model)
! 

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H5*    G   1          1H5*        G   1 -15.219  -5.449  -6.632
    2   2H5*    G   1          2H5*        G   1 -14.498  -4.050  -5.794
    3    H4*    G   1           H4*        G   1 -15.210  -5.833  -4.226
    4    H3*    G   1           H3*        G   1 -12.235  -5.372  -4.603
    5    H2*    G   1          1H2*        G   1 -11.780  -6.975  -2.942
    6   2HO*    G   1          2HO*        G   1 -13.153  -7.460  -1.375
    7    H1*    G   1           H1*        G   1 -13.645  -8.818  -3.750
    8    H8     G   1           H8         G   1 -12.327  -7.723  -6.973
    9    H1     G   1           H1         G   1  -7.795 -10.784  -3.701
   10   1H2     G   1          1H2         G   1  -9.941 -10.417  -0.977
   11   2H2     G   1          2H2         G   1  -8.413 -11.017  -1.581
   12    H5T    G   1           H5T        G   1 -12.859  -4.336  -7.033
   13   1H5*    G   2          1H5*        G   2 -12.854  -5.370  -0.346
   14   2H5*    G   2          2H5*        G   2 -12.163  -3.852   0.286
   15    H4*    G   2           H4*        G   2 -11.444  -5.801   1.610
   16    H3*    G   2           H3*        G   2  -9.354  -4.518  -0.179
   17    H2*    G   2          1H2*        G   2  -7.728  -5.965   0.721
   18   2HO*    G   2          2HO*        G   2  -9.684  -6.690   2.680
   19    H1*    G   2           H1*        G   2  -9.295  -8.224   0.710
   20    H8     G   2           H8         G   2  -9.957  -6.324  -2.455
   21    H1     G   2           H1         G   2  -4.402  -9.443  -2.637
   22   1H2     G   2          1H2         G   2  -4.907  -9.919   0.779
   23   2H2     G   2          2H2         G   2  -3.883 -10.188  -0.614
   24   1H5*    G   3          1H5*        G   3  -7.490  -4.974   3.179
   25   2H5*    G   3          2H5*        G   3  -6.622  -3.542   3.791
   26    H4*    G   3           H4*        G   3  -5.102  -5.443   3.614
   27    H3*    G   3           H3*        G   3  -4.782  -3.372   1.411
   28    H2*    G   3          1H2*        G   3  -2.874  -4.551   0.684
   29   2HO*    G   3          2HO*        G   3  -1.643  -5.550   2.077
   30    H1*    G   3           H1*        G   3  -3.960  -7.067   1.009
   31    H8     G   3           H8         G   3  -6.583  -4.900  -0.547
   32    H1     G   3           H1         G   3  -2.059  -6.599  -4.699
   33   1H2     G   3          1H2         G   3  -0.303  -7.651  -1.877
   34   2H2     G   3          2H2         G   3  -0.330  -7.480  -3.619
   35   1H5*  SRA   4          1H5*      SRA   4  -1.009  -3.687   3.279
   36   2H5*  SRA   4          2H5*      SRA   4  -0.114  -2.154   3.273
   37    H4*  SRA   4           H4*      SRA   4   1.102  -3.990   2.095
   38    H3*  SRA   4           H3*      SRA   4   0.145  -1.568   0.538
   39   1H2*  SRA   4          1H2*      SRA   4   1.215  -2.391  -1.379
   40   *HO2  SRA   4          2HO*      SRA   4   2.551  -4.427  -1.054
   41    H1*  SRA   4           H1*      SRA   4   0.565  -5.052  -1.004
   42    H8   SRA   4           H8       SRA   4  -2.395  -2.811  -0.294
   43    H2   SRA   4           H2       SRA   4   0.530  -4.666  -5.675
   44   1HN6  SRA   4          1H6       SRA   4  -3.466  -2.727  -6.355
   45   2HN6  SRA   4          2H6       SRA   4  -4.097  -2.302  -4.781
   46   1H5*    U   5          1H5*        U   5   4.337  -2.242  -0.207
   47   2H5*    U   5          2H5*        U   5   5.222  -0.705  -0.277
   48    H4*    U   5           H4*        U   5   5.688  -2.075  -2.272
   49    H3*    U   5           H3*        U   5   4.047   0.454  -2.634
   50    H2*    U   5          1H2*        U   5   4.047   0.104  -4.955
   51   2HO*    U   5          2HO*        U   5   5.958  -1.990  -4.621
   52    H1*    U   5           H1*        U   5   3.723  -2.642  -4.877
   53    H3     U   5           H3         U   5  -0.131  -1.158  -6.717
   54    H5     U   5           H5         U   5  -0.405   0.074  -2.699
   55    H6     U   5           H6         U   5   1.874  -0.692  -2.375
   56   1H5*    C   6          1H5*        C   6   6.733   0.414  -5.774
   57   2H5*    C   6          2H5*        C   6   7.765   1.851  -5.622
   58    H4*    C   6           H4*        C   6   7.073   1.825  -7.900
   59    H3*    C   6           H3*        C   6   5.411   3.686  -6.180
   60    H2*    C   6          1H2*        C   6   4.178   4.359  -8.057
   61   2HO*    C   6          2HO*        C   6   5.110   4.515  -9.945
   62    H1*    C   6           H1*        C   6   3.998   1.872  -9.243
   63   1H4     C   6          1H4         C   6  -0.710   2.514  -4.605
   64   2H4     C   6          2H4         C   6  -1.514   2.607  -6.156
   65    H5     C   6           H5         C   6   1.679   2.314  -4.367
   66    H6     C   6           H6         C   6   3.814   2.179  -5.562
   67   1H5*  SRA   7          1H5*      SRA   7   6.410   5.933  -9.090
   68   2H5*  SRA   7          2H5*      SRA   7   7.002   7.574  -8.764
   69    H4*  SRA   7           H4*      SRA   7   4.857   7.369 -10.155
   70    H3*  SRA   7           H3*      SRA   7   5.674   9.355  -8.481
   71   1H2*  SRA   7          1H2*      SRA   7   4.644   8.642  -6.517
   72   *HO2  SRA   7          2HO*      SRA   7   2.559  10.051  -7.879
   73    H1*  SRA   7           H1*      SRA   7   2.097   7.832  -7.886
   74    H8   SRA   7           H8       SRA   7   4.969   6.583  -5.608
   75    H2   SRA   7           H2       SRA   7  -1.406   6.056  -5.651
   76   1HN6  SRA   7          1H6       SRA   7   0.548   4.128  -2.096
   77   2HN6  SRA   7          2H6       SRA   7   2.272   4.376  -2.267
   78   1H5*    C   8          1H5*        C   8   3.342   7.991 -11.221
   79   2H5*    C   8          2H5*        C   8   4.344   7.787 -12.671
   80    H4*    C   8           H4*        C   8   2.462   8.437 -14.100
   81    H3*    C   8           H3*        C   8   1.135   8.972 -11.422
   82    H2*    C   8          1H2*        C   8  -0.939   8.359 -12.356
   83   2HO*    C   8          2HO*        C   8  -0.921   9.322 -14.352
   84    H1*    C   8           H1*        C   8  -0.034   6.145 -13.683
   85   1H4     C   8          1H4         C   8  -0.553   4.468  -7.298
   86   2H4     C   8          2H4         C   8  -2.218   4.584  -7.824
   87    H5     C   8           H5         C   8   1.313   5.090  -8.684
   88    H6     C   8           H6         C   8   1.987   6.009 -10.853
   89   1H5*    C   9          1H5*        C   9  -0.640  11.757 -14.019
   90   2H5*    C   9          2H5*        C   9  -1.066  13.362 -13.388
   91    H4*    C   9           H4*        C   9  -3.096  12.145 -14.032
   92    H3*    C   9           H3*        C   9  -2.593  12.540 -11.066
   93    H2*    C   9          1H2*        C   9  -4.667  11.558 -10.587
   94   2HO*    C   9          2HO*        C   9  -6.243  12.129 -11.875
   95    H1*    C   9           H1*        C   9  -4.540   9.573 -12.510
   96   1H4     C   9          1H4         C   9  -1.224   7.460  -7.189
   97   2H4     C   9          2H4         C   9  -2.890   7.009  -6.897
   98    H5     C   9           H5         C   9  -0.529   8.795  -9.068
   99    H6     C   9           H6         C   9  -1.278   9.991 -11.068
  100   1H5*  SRA  10          1H5*      SRA  10  -6.113  13.836 -11.145
  101   2H5*  SRA  10          2H5*      SRA  10  -6.519  15.192 -10.073
  102    H4*  SRA  10           H4*      SRA  10  -7.584  13.125  -9.270
  103    H3*  SRA  10           H3*      SRA  10  -5.294  14.272  -7.644
  104   1H2*  SRA  10          1H2*      SRA  10  -5.594  12.596  -6.021
  105   *HO2  SRA  10          2HO*      SRA  10  -7.963  11.717  -7.338
  106    H1*  SRA  10           H1*      SRA  10  -6.020  10.518  -7.766
  107    H8   SRA  10           H8       SRA  10  -3.277  12.720  -9.108
  108    H2   SRA  10           H2       SRA  10  -3.567   8.545  -4.271
  109   1HN6  SRA  10          1H6       SRA  10   0.611   9.720  -5.396
  110   2HN6  SRA  10          2H6       SRA  10   0.485  10.846  -6.729
  111   1H5*    U  11          1H5*        U  11  -7.820  12.993  -4.954
  112   2H5*    U  11          2H5*        U  11  -8.780  14.375  -4.393
  113    H4*    U  11           H4*        U  11  -8.419  12.925  -2.501
  114    H3*    U  11           H3*        U  11  -7.762  15.567  -2.423
  115    H2*    U  11          1H2*        U  11  -5.498  15.419  -2.921
  116   2HO*    U  11          2HO*        U  11  -4.884  16.270  -1.095
  117    H1*    U  11           H1*        U  11  -5.037  12.989  -1.222
  118    H3     U  11           H3         U  11  -1.038  12.249  -3.104
  119    H5     U  11           H5         U  11  -3.115  14.324  -6.129
  120    H6     U  11           H6         U  11  -5.052  14.360  -4.688
  121   1H5*    U  12          1H5*        U  12 -10.290  14.437   2.869
  122   2H5*    U  12          2H5*        U  12  -8.547  14.636   2.608
  123    H4*    U  12           H4*        U  12 -10.184  12.203   1.780
  124    H3*    U  12           H3*        U  12  -9.469  12.790   4.343
  125    H2*    U  12          1H2*        U  12  -7.180  13.116   4.014
  126   2HO*    U  12          2HO*        U  12  -7.702  11.045   5.313
  127    H1*    U  12           H1*        U  12  -6.928  10.767   2.155
  128    H3     U  12           H3         U  12  -2.749  11.910   1.069
  129    H5     U  12           H5         U  12  -4.566  15.655   1.719
  130    H6     U  12           H6         U  12  -6.625  14.493   2.251
  131   1H5*  SRA  13          1H5*      SRA  13 -10.949   7.319   3.169
  132   2H5*  SRA  13          2H5*      SRA  13  -9.710   8.584   3.041
  133    H4*  SRA  13           H4*      SRA  13 -12.440   9.237   1.998
  134    H3*  SRA  13           H3*      SRA  13 -10.683   7.061   0.942
  135   1H2*  SRA  13          1H2*      SRA  13 -10.518   7.878  -1.199
  136   *HO2  SRA  13          2HO*      SRA  13 -12.584   8.112  -1.834
  137    H1*  SRA  13           H1*      SRA  13 -10.733  10.615  -0.738
  138    H8   SRA  13           H8       SRA  13  -8.205   9.041   1.560
  139    H2   SRA  13           H2       SRA  13  -8.163  10.428  -4.686
  140   1HN6  SRA  13          1H6       SRA  13  -4.107   9.464  -3.002
  141   2HN6  SRA  13          2H6       SRA  13  -4.334   9.125  -1.302
  142   1H5*    G  14          1H5*        G  14 -12.150   3.752  -1.466
  143   2H5*    G  14          2H5*        G  14 -10.379   3.954  -1.417
  144    H4*    G  14           H4*        G  14 -12.491   5.752  -2.703
  145    H3*    G  14           H3*        G  14 -10.248   3.967  -3.696
  146    H2*    G  14          1H2*        G  14  -9.877   5.418  -5.502
  147   2HO*    G  14          2HO*        G  14 -11.558   7.326  -5.524
  148    H1*    G  14           H1*        G  14 -10.217   7.783  -4.122
  149    H8     G  14           H8         G  14  -8.160   5.714  -1.863
  150    H1     G  14           H1         G  14  -4.795   7.546  -6.957
  151   1H2     G  14          1H2         G  14  -7.887   8.463  -8.285
  152   2H2     G  14          2H2         G  14  -6.156   8.364  -8.511
  153   1H5*    G  15          1H5*        G  15 -12.969   2.622  -7.793
  154   2H5*    G  15          2H5*        G  15 -11.618   1.477  -8.000
  155    H4*    G  15           H4*        G  15 -12.273   3.665  -9.621
  156    H3*    G  15           H3*        G  15  -9.739   2.048  -9.213
  157    H2*    G  15          1H2*        G  15  -8.601   3.459 -10.712
  158   2HO*    G  15          2HO*        G  15 -11.075   4.730 -11.353
  159    H1*    G  15           H1*        G  15  -9.652   5.821  -9.788
  160    H8     G  15           H8         G  15  -9.022   3.979  -6.675
  161    H1     G  15           H1         G  15  -3.526   5.556  -9.491
  162   1H2     G  15          1H2         G  15  -5.511   6.274 -12.266
  163   2H2     G  15          2H2         G  15  -3.905   6.220 -11.575
  164   1H5*    G  16          1H5*        G  16  -9.386   2.791 -13.130
  165   2H5*    G  16          2H5*        G  16  -9.581   1.248 -14.001
  166    H4*    G  16           H4*        G  16  -7.655   2.335 -14.921
  167    H3*    G  16           H3*        G  16  -6.914   0.267 -12.828
  168    H2*    G  16          1H2*        G  16  -4.637   0.663 -13.259
  169   2HO*    G  16          2HO*        G  16  -3.920   1.353 -15.146
  170    H1*    G  16           H1*        G  16  -4.825   3.400 -13.445
  171    H8     G  16           H8         G  16  -6.995   2.162 -10.623
  172    H1     G  16           H1         G  16  -0.819   2.345  -9.071
  173   1H2     G  16          1H2         G  16  -0.296   2.904 -12.472
  174   2H2     G  16          2H2         G  16   0.411   2.706 -10.884
  175   1H5*  SRA  17          1H5*      SRA  17  -4.684  -0.659 -16.239
  176   2H5*  SRA  17          2H5*      SRA  17  -4.404  -2.398 -16.460
  177    H4*  SRA  17           H4*      SRA  17  -2.279  -1.117 -16.253
  178    H3*  SRA  17           H3*      SRA  17  -3.038  -3.109 -14.093
  179   1H2*  SRA  17          1H2*      SRA  17  -0.982  -2.728 -13.028
  180   *HO2  SRA  17          2HO*      SRA  17   0.717  -1.585 -14.068
  181    H1*  SRA  17           H1*      SRA  17  -0.895   0.003 -13.442
  182    H8   SRA  17           H8       SRA  17  -4.334  -1.208 -12.390
  183    H2   SRA  17           H2       SRA  17   1.159  -0.212  -9.262
  184   1HN6  SRA  17          1H6       SRA  17  -2.381  -0.841  -6.568
  185   2HN6  SRA  17          2H6       SRA  17  -3.768  -1.091  -7.603
  186   1H5*    U  18          1H5*        U  18   0.832  -3.934 -14.924
  187   2H5*    U  18          2H5*        U  18   1.162  -5.673 -15.043
  188    H4*    U  18           H4*        U  18   2.592  -4.692 -13.323
  189    H3*    U  18           H3*        U  18   0.297  -6.419 -12.335
  190    H2*    U  18          1H2*        U  18   1.099  -6.183 -10.142
  191   2HO*    U  18          2HO*        U  18   3.505  -5.640 -11.452
  192    H1*    U  18           H1*        U  18   1.801  -3.516 -10.341
  193    H3     U  18           H3         U  18  -1.630  -3.487  -7.396
  194    H5     U  18           H5         U  18  -3.471  -4.470 -11.057
  195    H6     U  18           H6         U  18  -1.267  -4.583 -12.063
  196   1H5*    C  19          1H5*        C  19   4.120  -8.602 -10.826
  197   2H5*    C  19          2H5*        C  19   3.605 -10.300 -10.758
  198    H4*    C  19           H4*        C  19   4.483  -9.401  -8.571
  199    H3*    C  19           H3*        C  19   1.616 -10.375  -8.816
  200    H2*    C  19          1H2*        C  19   1.352 -10.067  -6.497
  201   2HO*    C  19          2HO*        C  19   3.278  -9.446  -5.221
  202    H1*    C  19           H1*        C  19   2.708  -7.672  -6.347
  203   1H4     C  19          1H4         C  19  -3.497  -6.553  -8.413
  204   2H4     C  19          2H4         C  19  -3.500  -6.255  -6.689
  205    H5     C  19           H5         C  19  -1.579  -7.387  -9.605
  206    H6     C  19           H6         C  19   0.750  -8.116  -9.404
  207   1H5*    U  20          1H5*        U  20   3.331 -12.210  -5.390
  208   2H5*    U  20          2H5*        U  20   2.788 -13.895  -5.252
  209    H4*    U  20           H4*        U  20   2.303 -12.612  -3.188
  210    H3*    U  20           H3*        U  20  -0.023 -13.546  -4.899
  211    H2*    U  20          1H2*        U  20  -1.523 -12.727  -3.293
  212   2HO*    U  20          2HO*        U  20   0.736 -12.526  -1.555
  213    H1*    U  20           H1*        U  20  -0.136 -10.410  -2.698
  214    H3     U  20           H3         U  20  -3.938  -8.968  -4.694
  215    H5     U  20           H5         U  20  -1.723 -10.665  -7.850
  216    H6     U  20           H6         U  20  -0.109 -11.439  -6.215
  217   1H5*    C  21          1H5*        C  21  -0.727 -14.743  -0.906
  218   2H5*    C  21          2H5*        C  21  -1.328 -16.410  -0.814
  219    H4*    C  21           H4*        C  21  -2.819 -14.956   0.452
  220    H3*    C  21           H3*        C  21  -3.877 -15.971  -2.208
  221    H2*    C  21          1H2*        C  21  -5.937 -14.933  -1.775
  222   2HO*    C  21          2HO*        C  21  -6.612 -14.360   0.239
  223    H1*    C  21           H1*        C  21  -4.916 -12.627  -0.635
  224   1H4     C  21          1H4         C  21  -4.907 -12.025  -7.244
  225   2H4     C  21          2H4         C  21  -6.261 -11.082  -6.661
  226    H5     C  21           H5         C  21  -3.512 -13.361  -5.805
  227    H6     C  21           H6         C  21  -3.115 -14.085  -3.498
  228    H3T    C  21           H3T        C  21  -5.155 -17.173  -0.529
  Start of MODEL    2
    1   1H5*    G   1          1H5*        G   1 -12.663 -15.435  -5.561
    2   2H5*    G   1          2H5*        G   1 -11.220 -16.027  -6.426
    3    H4*    G   1           H4*        G   1 -12.088 -16.844  -3.607
    4    H3*    G   1           H3*        G   1 -10.177 -14.717  -4.632
    5    H2*    G   1          1H2*        G   1  -8.772 -15.129  -2.779
    6   2HO*    G   1          2HO*        G   1 -11.116 -16.105  -1.676
    7    H1*    G   1           H1*        G   1  -8.911 -17.858  -2.906
    8    H8     G   1           H8         G   1  -8.806 -16.754  -6.452
    9    H1     G   1           H1         G   1  -3.162 -15.940  -3.608
   10   1H2     G   1          1H2         G   1  -4.902 -16.575  -0.655
   11   2H2     G   1          2H2         G   1  -3.371 -16.201  -1.414
   12    H5T    G   1           H5T        G   1 -12.580 -18.121  -5.500
   13   1H5*    G   2          1H5*        G   2 -10.730 -14.070  -0.540
   14   2H5*    G   2          2H5*        G   2 -10.589 -12.361  -0.050
   15    H4*    G   2           H4*        G   2  -8.948 -14.073   0.975
   16    H3*    G   2           H3*        G   2  -8.039 -11.591  -0.523
   17    H2*    G   2          1H2*        G   2  -5.819 -12.099   0.063
   18   2HO*    G   2          2HO*        G   2  -6.837 -14.105   1.828
   19    H1*    G   2           H1*        G   2  -6.017 -14.830  -0.325
   20    H8     G   2           H8         G   2  -7.709 -13.412  -3.270
   21    H1     G   2           H1         G   2  -1.437 -12.312  -3.522
   22   1H2     G   2          1H2         G   2  -1.444 -13.274  -0.172
   23   2H2     G   2          2H2         G   2  -0.514 -12.726  -1.548
   24   1H5*    G   3          1H5*        G   3  -5.830 -11.663   2.737
   25   2H5*    G   3          2H5*        G   3  -5.794 -10.126   3.640
   26    H4*    G   3           H4*        G   3  -3.524 -10.951   3.134
   27    H3*    G   3           H3*        G   3  -4.484  -8.514   1.600
   28    H2*    G   3          1H2*        G   3  -2.372  -8.318   0.600
   29   2HO*    G   3          2HO*        G   3  -0.848 -10.198   1.611
   30    H1*    G   3           H1*        G   3  -1.939 -11.024   0.224
   31    H8     G   3           H8         G   3  -5.463 -10.217  -0.774
   32    H1     G   3           H1         G   3  -1.204  -8.352  -5.131
   33   1H2     G   3          1H2         G   3   1.157  -9.030  -2.659
   34   2H2     G   3          2H2         G   3   0.846  -8.483  -4.291
   35   1H5*  SRA   4          1H5*      SRA   4  -0.817  -4.717   3.127
   36   2H5*  SRA   4          2H5*      SRA   4  -2.048  -5.039   1.889
   37    H4*  SRA   4           H4*      SRA   4   0.721  -6.307   1.995
   38    H3*  SRA   4           H3*      SRA   4  -0.482  -4.010   0.423
   39   1H2*  SRA   4          1H2*      SRA   4   0.777  -4.623  -1.461
   40   *HO2  SRA   4          2HO*      SRA   4   2.419  -5.792   0.455
   41    H1*  SRA   4           H1*      SRA   4   0.459  -7.350  -1.204
   42    H8   SRA   4           H8       SRA   4  -2.946  -6.373  -0.568
   43    H2   SRA   4           H2       SRA   4   0.758  -5.087  -5.625
   44   1HN6  SRA   4          1H6       SRA   4  -3.630  -4.533  -6.401
   45   2HN6  SRA   4          2H6       SRA   4  -4.462  -4.926  -4.914
   46   1H5*    U   5          1H5*        U   5   3.487  -3.996  -0.181
   47   2H5*    U   5          2H5*        U   5   4.333  -2.438  -0.082
   48    H4*    U   5           H4*        U   5   4.773  -3.590  -2.237
   49    H3*    U   5           H3*        U   5   3.194  -1.000  -2.221
   50    H2*    U   5          1H2*        U   5   3.107  -1.025  -4.566
   51   2HO*    U   5          2HO*        U   5   4.413  -2.445  -5.805
   52    H1*    U   5           H1*        U   5   2.693  -3.739  -4.864
   53    H3     U   5           H3         U   5  -1.065  -1.571  -6.289
   54    H5     U   5           H5         U   5  -1.400  -1.685  -2.089
   55    H6     U   5           H6         U   5   0.876  -2.517  -1.995
   56   1H5*    C   6          1H5*        C   6   6.226  -1.075  -5.085
   57   2H5*    C   6          2H5*        C   6   7.348   0.294  -4.937
   58    H4*    C   6           H4*        C   6   6.853   0.059  -7.279
   59    H3*    C   6           H3*        C   6   5.357   2.298  -5.886
   60    H2*    C   6          1H2*        C   6   4.364   2.929  -7.917
   61   2HO*    C   6          2HO*        C   6   5.211   2.463  -9.871
   62    H1*    C   6           H1*        C   6   3.931   0.379  -8.889
   63   1H4     C   6          1H4         C   6  -1.016   2.025  -4.783
   64   2H4     C   6          2H4         C   6  -1.687   1.987  -6.398
   65    H5     C   6           H5         C   6   1.320   1.665  -4.316
   66    H6     C   6           H6         C   6   3.512   1.177  -5.293
   67   1H5*  SRA   7          1H5*      SRA   7   6.774   3.929  -8.896
   68   2H5*  SRA   7          2H5*      SRA   7   7.686   5.447  -8.802
   69    H4*  SRA   7           H4*      SRA   7   5.617   5.505 -10.270
   70    H3*  SRA   7           H3*      SRA   7   6.689   7.495  -8.751
   71   1H2*  SRA   7          1H2*      SRA   7   5.439   7.206  -6.807
   72   *HO2  SRA   7          2HO*      SRA   7   3.607   8.729  -8.386
   73    H1*  SRA   7           H1*      SRA   7   2.860   6.691  -8.252
   74    H8   SRA   7           H8       SRA   7   5.366   5.274  -5.662
   75    H2   SRA   7           H2       SRA   7  -1.001   5.664  -6.122
   76   1HN6  SRA   7          1H6       SRA   7   0.432   3.861  -2.267
   77   2HN6  SRA   7          2H6       SRA   7   2.179   3.840  -2.336
   78   1H5*    C   8          1H5*        C   8   4.461   6.267 -11.629
   79   2H5*    C   8          2H5*        C   8   5.404   5.910 -13.090
   80    H4*    C   8           H4*        C   8   3.640   6.776 -14.511
   81    H3*    C   8           H3*        C   8   2.468   7.703 -11.870
   82    H2*    C   8          1H2*        C   8   0.304   7.435 -12.758
   83   2HO*    C   8          2HO*        C   8   1.113   8.289 -14.928
   84    H1*    C   8           H1*        C   8   0.762   5.030 -13.978
   85   1H4     C   8          1H4         C   8  -0.046   3.736  -7.546
   86   2H4     C   8          2H4         C   8  -1.659   4.150  -8.082
   87    H5     C   8           H5         C   8   1.905   3.956  -8.937
   88    H6     C   8           H6         C   8   2.736   4.642 -11.138
   89   1H5*    C   9          1H5*        C   9   0.974  10.251 -14.615
   90   2H5*    C   9          2H5*        C   9   1.137  12.008 -14.423
   91    H4*    C   9           H4*        C   9  -1.191  11.665 -14.702
   92    H3*    C   9           H3*        C   9  -0.418  11.856 -11.778
   93    H2*    C   9          1H2*        C   9  -2.674  11.659 -11.157
   94   2HO*    C   9          2HO*        C   9  -4.221  11.527 -13.126
   95    H1*    C   9           H1*        C   9  -3.338   9.702 -12.978
   96   1H4     C   9          1H4         C   9  -0.328   6.851  -7.804
   97   2H4     C   9          2H4         C   9  -2.035   6.833  -7.420
   98    H5     C   9           H5         C   9   0.575   7.928  -9.756
   99    H6     C   9           H6         C   9   0.042   9.235 -11.757
  100   1H5*  SRA  10          1H5*      SRA  10  -3.060  14.832 -11.361
  101   2H5*  SRA  10          2H5*      SRA  10  -2.503  15.865 -10.029
  102    H4*  SRA  10           H4*      SRA  10  -4.433  14.225  -9.525
  103    H3*  SRA  10           H3*      SRA  10  -1.867  14.419  -7.920
  104   1H2*  SRA  10          1H2*      SRA  10  -2.672  12.804  -6.420
  105   *HO2  SRA  10          2HO*      SRA  10  -4.847  12.191  -6.345
  106    H1*  SRA  10           H1*      SRA  10  -3.851  11.156  -8.290
  107    H8   SRA  10           H8       SRA  10  -0.586  12.082  -9.765
  108    H2   SRA  10           H2       SRA  10  -2.086   8.691  -4.553
  109   1HN6  SRA  10          1H6       SRA  10   2.158   8.141  -5.914
  110   2HN6  SRA  10          2H6       SRA  10   2.369   9.136  -7.336
  111   1H5*    U  11          1H5*        U  11  -4.503  13.821  -5.156
  112   2H5*    U  11          2H5*        U  11  -4.887  15.367  -4.373
  113    H4*    U  11           H4*        U  11  -4.842  13.655  -2.667
  114    H3*    U  11           H3*        U  11  -3.383  15.944  -2.462
  115    H2*    U  11          1H2*        U  11  -1.336  15.172  -3.234
  116   2HO*    U  11          2HO*        U  11  -0.196  14.263  -1.210
  117    H1*    U  11           H1*        U  11  -1.518  12.539  -1.804
  118    H3     U  11           H3         U  11   1.903  10.877  -4.170
  119    H5     U  11           H5         U  11   0.283  13.757  -6.786
  120    H6     U  11           H6         U  11  -1.421  14.209  -5.136
  121   1H5*    U  12          1H5*        U  12  -5.081  14.937   3.238
  122   2H5*    U  12          2H5*        U  12  -3.459  14.626   2.591
  123    H4*    U  12           H4*        U  12  -5.954  13.110   1.732
  124    H3*    U  12           H3*        U  12  -4.872  12.865   4.218
  125    H2*    U  12          1H2*        U  12  -2.648  12.472   3.588
  126   2HO*    U  12          2HO*        U  12  -3.992   9.964   3.671
  127    H1*    U  12           H1*        U  12  -3.445  10.598   1.375
  128    H3     U  12           H3         U  12   0.825  10.300   0.093
  129    H5     U  12           H5         U  12   0.469  14.370   1.124
  130    H6     U  12           H6         U  12  -1.828  13.941   1.767
  131   1H5*  SRA  13          1H5*      SRA  13 -10.093  11.730   3.291
  132   2H5*  SRA  13          2H5*      SRA  13  -9.056  10.342   2.904
  133    H4*  SRA  13           H4*      SRA  13  -9.898  12.633   1.193
  134    H3*  SRA  13           H3*      SRA  13  -9.296   9.687   0.929
  135   1H2*  SRA  13          1H2*      SRA  13  -8.615   9.885  -1.261
  136   *HO2  SRA  13          2HO*      SRA  13 -10.142  10.880  -2.370
  137    H1*  SRA  13           H1*      SRA  13  -7.631  12.523  -1.173
  138    H8   SRA  13           H8       SRA  13  -6.214  10.146   1.425
  139    H2   SRA  13           H2       SRA  13  -5.094  11.104  -4.803
  140   1HN6  SRA  13          1H6       SRA  13  -2.029   8.510  -2.782
  141   2HN6  SRA  13          2H6       SRA  13  -2.507   8.373  -1.105
  142   1H5*    G  14          1H5*        G  14 -11.670   6.831  -1.501
  143   2H5*    G  14          2H5*        G  14  -9.909   6.571  -1.391
  144    H4*    G  14           H4*        G  14 -11.424   8.701  -2.981
  145    H3*    G  14           H3*        G  14  -9.872   6.190  -3.685
  146    H2*    G  14          1H2*        G  14  -9.144   7.200  -5.673
  147   2HO*    G  14          2HO*        G  14 -10.338   9.587  -5.701
  148    H1*    G  14           H1*        G  14  -8.714   9.725  -4.629
  149    H8     G  14           H8         G  14  -7.311   7.319  -2.163
  150    H1     G  14           H1         G  14  -3.653   7.744  -7.366
  151   1H2     G  14          1H2         G  14  -6.361   9.448  -8.749
  152   2H2     G  14          2H2         G  14  -4.739   8.833  -8.966
  153   1H5*    G  15          1H5*        G  15 -12.408   4.214  -8.052
  154   2H5*    G  15          2H5*        G  15 -10.802   3.965  -7.316
  155    H4*    G  15           H4*        G  15 -11.667   5.763  -9.612
  156    H3*    G  15           H3*        G  15  -9.619   3.574  -9.148
  157    H2*    G  15          1H2*        G  15  -8.224   4.531 -10.785
  158   2HO*    G  15          2HO*        G  15  -9.207   5.303 -12.490
  159    H1*    G  15           H1*        G  15  -8.595   7.148 -10.040
  160    H8     G  15           H8         G  15  -8.301   5.521  -6.780
  161    H1     G  15           H1         G  15  -2.747   5.235  -9.894
  162   1H2     G  15          1H2         G  15  -4.618   6.178 -12.681
  163   2H2     G  15          2H2         G  15  -3.049   5.759 -12.030
  164   1H5*    G  16          1H5*        G  16  -9.698   3.654 -13.291
  165   2H5*    G  16          2H5*        G  16  -9.923   1.995 -13.906
  166    H4*    G  16           H4*        G  16  -7.916   3.126 -14.851
  167    H3*    G  16           H3*        G  16  -7.519   0.787 -12.961
  168    H2*    G  16          1H2*        G  16  -5.198   0.904 -13.282
  169   2HO*    G  16          2HO*        G  16  -4.292   2.230 -14.955
  170    H1*    G  16           H1*        G  16  -4.992   3.657 -13.286
  171    H8     G  16           H8         G  16  -7.335   2.641 -10.541
  172    H1     G  16           H1         G  16  -1.225   1.709  -8.996
  173   1H2     G  16          1H2         G  16  -0.602   2.274 -12.378
  174   2H2     G  16          2H2         G  16   0.054   1.910 -10.798
  175   1H5*  SRA  17          1H5*      SRA  17  -4.754  -2.720 -16.225
  176   2H5*  SRA  17          2H5*      SRA  17  -5.285  -2.579 -14.537
  177    H4*  SRA  17           H4*      SRA  17  -3.021  -1.053 -15.883
  178    H3*  SRA  17           H3*      SRA  17  -3.224  -3.216 -13.765
  179   1H2*  SRA  17          1H2*      SRA  17  -1.360  -2.326 -12.654
  180   *HO2  SRA  17          2HO*      SRA  17  -0.907  -0.779 -15.016
  181    H1*  SRA  17           H1*      SRA  17  -1.994   0.338 -13.000
  182    H8   SRA  17           H8       SRA  17  -5.232  -0.977 -12.015
  183    H2   SRA  17           H2       SRA  17   0.354  -1.023  -8.896
  184   1HN6  SRA  17          1H6       SRA  17  -3.207  -1.726  -6.253
  185   2HN6  SRA  17          2H6       SRA  17  -4.622  -1.672  -7.281
  186   1H5*    U  18          1H5*        U  18   1.269  -6.505 -15.060
  187   2H5*    U  18          2H5*        U  18  -0.082  -6.432 -13.912
  188    H4*    U  18           H4*        U  18   2.288  -4.533 -14.107
  189    H3*    U  18           H3*        U  18   1.282  -6.571 -12.098
  190    H2*    U  18          1H2*        U  18   2.124  -5.266 -10.339
  191   2HO*    U  18          2HO*        U  18   3.599  -3.913 -12.371
  192    H1*    U  18           H1*        U  18   1.402  -2.805 -11.361
  193    H3     U  18           H3         U  18  -0.829  -4.241  -7.479
  194    H5     U  18           H5         U  18  -3.294  -5.086 -10.789
  195    H6     U  18           H6         U  18  -1.419  -4.578 -12.237
  196   1H5*    C  19          1H5*        C  19   5.192  -6.294 -11.028
  197   2H5*    C  19          2H5*        C  19   6.036  -7.846 -10.846
  198    H4*    C  19           H4*        C  19   6.162  -6.559  -8.757
  199    H3*    C  19           H3*        C  19   4.416  -9.039  -8.791
  200    H2*    C  19          1H2*        C  19   3.956  -8.757  -6.506
  201   2HO*    C  19          2HO*        C  19   6.274  -7.143  -6.571
  202    H1*    C  19           H1*        C  19   3.657  -6.019  -6.560
  203   1H4     C  19          1H4         C  19  -2.054  -8.642  -8.624
  204   2H4     C  19          2H4         C  19  -2.128  -8.747  -6.878
  205    H5     C  19           H5         C  19  -0.088  -7.929  -9.821
  206    H6     C  19           H6         C  19   2.227  -7.164  -9.605
  207   1H5*    U  20          1H5*        U  20   6.423  -9.544  -5.398
  208   2H5*    U  20          2H5*        U  20   7.188 -11.141  -5.279
  209    H4*    U  20           H4*        U  20   5.755 -10.804  -3.338
  210    H3*    U  20           H3*        U  20   4.730 -12.743  -5.437
  211    H2*    U  20          1H2*        U  20   2.892 -13.239  -4.070
  212   2HO*    U  20          2HO*        U  20   4.466 -12.076  -2.008
  213    H1*    U  20           H1*        U  20   2.444 -10.667  -3.159
  214    H3     U  20           H3         U  20  -1.165 -11.859  -5.673
  215    H5     U  20           H5         U  20   1.816 -10.887  -8.487
  216    H6     U  20           H6         U  20   3.399 -10.724  -6.658
  217   1H5*    C  21          1H5*        C  21   4.969 -14.555  -1.255
  218   2H5*    C  21          2H5*        C  21   5.481 -16.243  -1.461
  219    H4*    C  21           H4*        C  21   3.537 -16.097   0.048
  220    H3*    C  21           H3*        C  21   3.141 -17.352  -2.686
  221    H2*    C  21          1H2*        C  21   0.914 -17.855  -2.143
  222   2HO*    C  21          2HO*        C  21   0.954 -18.688  -0.130
  223    H1*    C  21           H1*        C  21   0.351 -15.508  -0.799
  224   1H4     C  21          1H4         C  21  -0.353 -14.461  -7.307
  225   2H4     C  21          2H4         C  21  -1.965 -14.667  -6.663
  226    H5     C  21           H5         C  21   1.641 -14.737  -5.985
  227    H6     C  21           H6         C  21   2.520 -15.251  -3.756
  228    H3T    C  21           H3T        C  21   2.855 -19.105  -0.838
  Start of MODEL    3
    1   1H5*    G   1          1H5*        G   1 -14.788  -3.979  -7.236
    2   2H5*    G   1          2H5*        G   1 -14.129  -2.850  -6.022
    3    H4*    G   1           H4*        G   1 -15.102  -4.868  -4.980
    4    H3*    G   1           H3*        G   1 -12.083  -4.584  -4.934
    5    H2*    G   1          1H2*        G   1 -11.913  -6.543  -3.652
    6   2HO*    G   1          2HO*        G   1 -13.738  -5.985  -2.258
    7    H1*    G   1           H1*        G   1 -13.801  -7.997  -5.022
    8    H8     G   1           H8         G   1 -12.034  -6.400  -7.784
    9    H1     G   1           H1         G   1  -8.174 -10.503  -4.800
   10   1H2     G   1          1H2         G   1 -10.582 -10.456  -2.280
   11   2H2     G   1          2H2         G   1  -9.049 -11.082  -2.844
   12    H5T    G   1           H5T        G   1 -12.190  -3.163  -6.768
   13   1H5*    G   2          1H5*        G   2 -12.992  -5.500  -0.639
   14   2H5*    G   2          2H5*        G   2 -12.493  -3.954   0.093
   15    H4*    G   2           H4*        G   2 -11.620  -5.731   1.457
   16    H3*    G   2           H3*        G   2  -9.558  -4.585  -0.454
   17    H2*    G   2          1H2*        G   2  -7.920  -5.971   0.533
   18   2HO*    G   2          2HO*        G   2  -9.514  -5.772   2.697
   19    H1*    G   2           H1*        G   2  -9.470  -8.225   0.622
   20    H8     G   2           H8         G   2 -10.274  -6.481  -2.587
   21    H1     G   2           H1         G   2  -4.605  -9.380  -2.808
   22   1H2     G   2          1H2         G   2  -4.999  -9.734   0.638
   23   2H2     G   2          2H2         G   2  -4.002 -10.022  -0.770
   24   1H5*    G   3          1H5*        G   3  -7.691  -4.705   2.987
   25   2H5*    G   3          2H5*        G   3  -6.668  -3.301   3.389
   26    H4*    G   3           H4*        G   3  -5.417  -5.456   3.326
   27    H3*    G   3           H3*        G   3  -4.832  -3.388   1.181
   28    H2*    G   3          1H2*        G   3  -3.102  -4.751   0.371
   29   2HO*    G   3          2HO*        G   3  -2.631  -6.765   1.682
   30    H1*    G   3           H1*        G   3  -4.421  -7.159   0.675
   31    H8     G   3           H8         G   3  -6.889  -4.825  -0.829
   32    H1     G   3           H1         G   3  -2.433  -6.605  -5.018
   33   1H2     G   3          1H2         G   3  -0.733  -7.811  -2.226
   34   2H2     G   3          2H2         G   3  -0.749  -7.592  -3.962
   35   1H5*  SRA   4          1H5*      SRA   4  -0.999  -4.031   3.155
   36   2H5*  SRA   4          2H5*      SRA   4  -0.130  -2.486   3.276
   37    H4*  SRA   4           H4*      SRA   4   1.222  -4.198   2.101
   38    H3*  SRA   4           H3*      SRA   4   0.198  -1.805   0.544
   39   1H2*  SRA   4          1H2*      SRA   4   1.355  -2.536  -1.363
   40   *HO2  SRA   4          2HO*      SRA   4   3.226  -3.479  -1.143
   41    H1*  SRA   4           H1*      SRA   4   0.774  -5.213  -1.096
   42    H8   SRA   4           H8       SRA   4  -2.201  -3.006  -0.261
   43    H2   SRA   4           H2       SRA   4   0.588  -4.802  -5.733
   44   1HN6  SRA   4          1H6       SRA   4  -3.421  -2.850  -6.292
   45   2HN6  SRA   4          2H6       SRA   4  -4.013  -2.440  -4.698
   46   1H5*    U   5          1H5*        U   5   4.412  -2.283  -0.150
   47   2H5*    U   5          2H5*        U   5   5.231  -0.708  -0.142
   48    H4*    U   5           H4*        U   5   5.792  -1.961  -2.184
   49    H3*    U   5           H3*        U   5   4.021   0.487  -2.470
   50    H2*    U   5          1H2*        U   5   4.053   0.233  -4.803
   51   2HO*    U   5          2HO*        U   5   6.320  -1.402  -4.300
   52    H1*    U   5           H1*        U   5   3.874  -2.527  -4.841
   53    H3     U   5           H3         U   5  -0.099  -1.300  -6.592
   54    H5     U   5           H5         U   5  -0.343   0.023  -2.600
   55    H6     U   5           H6         U   5   1.968  -0.649  -2.302
   56   1H5*    C   6          1H5*        C   6   6.829   0.713  -5.440
   57   2H5*    C   6          2H5*        C   6   7.768   2.213  -5.289
   58    H4*    C   6           H4*        C   6   7.124   2.101  -7.583
   59    H3*    C   6           H3*        C   6   5.334   3.908  -5.934
   60    H2*    C   6          1H2*        C   6   4.112   4.482  -7.852
   61   2HO*    C   6          2HO*        C   6   5.171   4.740  -9.656
   62    H1*    C   6           H1*        C   6   4.095   1.967  -9.001
   63   1H4     C   6          1H4         C   6  -0.784   2.412  -4.522
   64   2H4     C   6          2H4         C   6  -1.544   2.423  -6.098
   65    H5     C   6           H5         C   6   1.603   2.377  -4.207
   66    H6     C   6           H6         C   6   3.777   2.350  -5.335
   67   1H5*  SRA   7          1H5*      SRA   7   6.314   6.175  -8.894
   68   2H5*  SRA   7          2H5*      SRA   7   6.799   7.844  -8.540
   69    H4*  SRA   7           H4*      SRA   7   4.725   7.518 -10.018
   70    H3*  SRA   7           H3*      SRA   7   5.378   9.545  -8.322
   71   1H2*  SRA   7          1H2*      SRA   7   4.313   8.785  -6.397
   72   *HO2  SRA   7          2HO*      SRA   7   2.413  10.256  -7.915
   73    H1*  SRA   7           H1*      SRA   7   1.863   7.845  -7.856
   74    H8   SRA   7           H8       SRA   7   4.697   6.791  -5.436
   75    H2   SRA   7           H2       SRA   7  -1.617   5.825  -5.794
   76   1HN6  SRA   7          1H6       SRA   7   0.277   4.081  -2.114
   77   2HN6  SRA   7          2H6       SRA   7   1.986   4.448  -2.199
   78   1H5*    C   8          1H5*        C   8   3.299   8.055 -11.226
   79   2H5*    C   8          2H5*        C   8   4.282   8.021 -12.703
   80    H4*    C   8           H4*        C   8   2.341   8.576 -14.066
   81    H3*    C   8           H3*        C   8   1.001   8.919 -11.360
   82    H2*    C   8          1H2*        C   8  -1.039   8.243 -12.347
   83   2HO*    C   8          2HO*        C   8  -1.260   7.989 -14.595
   84    H1*    C   8           H1*        C   8  -0.001   6.129 -13.729
   85   1H4     C   8          1H4         C   8  -0.488   4.263  -7.392
   86   2H4     C   8          2H4         C   8  -2.145   4.270  -7.950
   87    H5     C   8           H5         C   8   1.356   5.048  -8.727
   88    H6     C   8           H6         C   8   2.003   6.057 -10.865
   89   1H5*    C   9          1H5*        C   9  -0.759  11.636 -13.825
   90   2H5*    C   9          2H5*        C   9  -0.987  13.363 -13.485
   91    H4*    C   9           H4*        C   9  -3.187  12.544 -13.764
   92    H3*    C   9           H3*        C   9  -2.396  12.603 -10.837
   93    H2*    C   9          1H2*        C   9  -4.531  11.848 -10.235
   94   2HO*    C   9          2HO*        C   9  -6.234  12.427 -11.344
   95    H1*    C   9           H1*        C   9  -4.824  10.027 -12.292
   96   1H4     C   9          1H4         C   9  -1.286   7.129  -7.507
   97   2H4     C   9          2H4         C   9  -2.957   6.846  -7.072
   98    H5     C   9           H5         C   9  -0.621   8.530  -9.347
   99    H6     C   9           H6         C   9  -1.411   9.955 -11.175
  100   1H5*  SRA  10          1H5*      SRA  10  -5.660  14.495 -10.432
  101   2H5*  SRA  10          2H5*      SRA  10  -5.686  15.749  -9.176
  102    H4*  SRA  10           H4*      SRA  10  -7.018  13.766  -8.515
  103    H3*  SRA  10           H3*      SRA  10  -4.479  14.417  -6.989
  104   1H2*  SRA  10          1H2*      SRA  10  -4.901  12.638  -5.515
  105   *HO2  SRA  10          2HO*      SRA  10  -6.944  11.545  -5.520
  106    H1*  SRA  10           H1*      SRA  10  -5.808  10.842  -7.399
  107    H8   SRA  10           H8       SRA  10  -2.813  12.576  -8.821
  108    H2   SRA  10           H2       SRA  10  -3.528   8.333  -4.087
  109   1HN6  SRA  10          1H6       SRA  10   0.713   8.796  -5.479
  110   2HN6  SRA  10          2H6       SRA  10   0.701   9.978  -6.769
  111   1H5*    U  11          1H5*        U  11  -6.901  13.295  -4.175
  112   2H5*    U  11          2H5*        U  11  -7.588  14.739  -3.405
  113    H4*    U  11           H4*        U  11  -7.237  13.115  -1.671
  114    H3*    U  11           H3*        U  11  -6.154  15.608  -1.506
  115    H2*    U  11          1H2*        U  11  -4.016  15.156  -2.285
  116   2HO*    U  11          2HO*        U  11  -2.639  14.737  -0.415
  117    H1*    U  11           H1*        U  11  -3.776  12.546  -0.823
  118    H3     U  11           H3         U  11  -0.163  11.386  -3.199
  119    H5     U  11           H5         U  11  -2.192  13.995  -5.815
  120    H6     U  11           H6         U  11  -3.943  14.191  -4.164
  121   1H5*    U  12          1H5*        U  12  -9.148  13.639   3.147
  122   2H5*    U  12          2H5*        U  12  -7.375  13.621   3.068
  123    H4*    U  12           H4*        U  12  -9.251  11.406   2.151
  124    H3*    U  12           H3*        U  12  -8.470  11.903   4.712
  125    H2*    U  12          1H2*        U  12  -6.155  11.965   4.366
  126   2HO*    U  12          2HO*        U  12  -6.992   9.348   4.991
  127    H1*    U  12           H1*        U  12  -6.194   9.588   2.526
  128    H3     U  12           H3         U  12  -1.838  10.204   1.715
  129    H5     U  12           H5         U  12  -3.323  14.147   1.774
  130    H6     U  12           H6         U  12  -5.510  13.248   2.311
  131   1H5*  SRA  13          1H5*      SRA  13 -10.204   6.438   3.899
  132   2H5*  SRA  13          2H5*      SRA  13  -9.032   7.712   3.505
  133    H4*  SRA  13           H4*      SRA  13 -11.882   7.927   2.528
  134    H3*  SRA  13           H3*      SRA  13  -9.734   6.067   1.562
  135   1H2*  SRA  13          1H2*      SRA  13  -9.904   6.707  -0.651
  136   *HO2  SRA  13          2HO*      SRA  13 -11.765   7.277  -1.569
  137    H1*  SRA  13           H1*      SRA  13 -10.602   9.380  -0.333
  138    H8   SRA  13           H8       SRA  13  -7.659   8.001   1.707
  139    H2   SRA  13           H2       SRA  13  -8.334  10.403  -4.187
  140   1HN6  SRA  13          1H6       SRA  13  -4.055   9.835  -2.934
  141   2HN6  SRA  13          2H6       SRA  13  -4.085   9.186  -1.310
  142   1H5*    G  14          1H5*        G  14 -11.557   3.110  -2.081
  143   2H5*    G  14          2H5*        G  14 -10.303   4.108  -1.297
  144    H4*    G  14           H4*        G  14 -12.518   5.500  -2.777
  145    H3*    G  14           H3*        G  14 -10.421   3.731  -4.070
  146    H2*    G  14          1H2*        G  14 -10.118   5.319  -5.773
  147   2HO*    G  14          2HO*        G  14 -12.666   6.197  -4.948
  148    H1*    G  14           H1*        G  14 -10.270   7.568  -4.178
  149    H8     G  14           H8         G  14  -8.189   5.048  -2.368
  150    H1     G  14           H1         G  14  -4.981   7.777  -7.154
  151   1H2     G  14          1H2         G  14  -8.096   9.015  -8.124
  152   2H2     G  14          2H2         G  14  -6.380   8.922  -8.449
  153   1H5*    G  15          1H5*        G  15 -12.618   2.144  -8.712
  154   2H5*    G  15          2H5*        G  15 -10.983   2.078  -8.004
  155    H4*    G  15           H4*        G  15 -12.240   4.079  -9.910
  156    H3*    G  15           H3*        G  15  -9.726   2.389  -9.776
  157    H2*    G  15          1H2*        G  15  -8.592   3.951 -11.111
  158   2HO*    G  15          2HO*        G  15 -10.853   5.567 -11.546
  159    H1*    G  15           H1*        G  15  -9.615   6.211  -9.913
  160    H8     G  15           H8         G  15  -8.914   4.185  -6.977
  161    H1     G  15           H1         G  15  -3.466   5.700  -9.911
  162   1H2     G  15          1H2         G  15  -5.518   6.613 -12.579
  163   2H2     G  15          2H2         G  15  -3.892   6.474 -11.950
  164   1H5*    G  16          1H5*        G  16  -9.133   3.158 -13.385
  165   2H5*    G  16          2H5*        G  16  -9.470   1.734 -14.403
  166    H4*    G  16           H4*        G  16  -7.329   2.461 -15.088
  167    H3*    G  16           H3*        G  16  -7.035   0.391 -12.886
  168    H2*    G  16          1H2*        G  16  -4.698   0.505 -13.132
  169   2HO*    G  16          2HO*        G  16  -3.701   1.392 -14.904
  170    H1*    G  16           H1*        G  16  -4.561   3.245 -13.407
  171    H8     G  16           H8         G  16  -7.049   2.333 -10.721
  172    H1     G  16           H1         G  16  -1.012   1.945  -8.721
  173   1H2     G  16          1H2         G  16  -0.197   2.326 -12.089
  174   2H2     G  16          2H2         G  16   0.373   2.113 -10.449
  175   1H5*  SRA  17          1H5*      SRA  17  -4.699  -0.715 -16.127
  176   2H5*  SRA  17          2H5*      SRA  17  -4.599  -2.458 -16.449
  177    H4*  SRA  17           H4*      SRA  17  -2.350  -1.496 -16.156
  178    H3*  SRA  17           H3*      SRA  17  -3.378  -3.331 -13.962
  179   1H2*  SRA  17          1H2*      SRA  17  -1.273  -3.205 -12.925
  180   *HO2  SRA  17          2HO*      SRA  17   0.510  -2.954 -14.041
  181    H1*  SRA  17           H1*      SRA  17  -0.865  -0.510 -13.375
  182    H8   SRA  17           H8       SRA  17  -4.397  -1.484 -12.283
  183    H2   SRA  17           H2       SRA  17   1.139  -0.533  -9.217
  184   1HN6  SRA  17          1H6       SRA  17  -2.405  -0.935  -6.487
  185   2HN6  SRA  17          2H6       SRA  17  -3.804  -1.188  -7.506
  186   1H5*    U  18          1H5*        U  18   0.433  -4.638 -15.191
  187   2H5*    U  18          2H5*        U  18   0.612  -6.403 -15.127
  188    H4*    U  18           H4*        U  18   2.333  -5.269 -13.756
  189    H3*    U  18           H3*        U  18   0.196  -6.887 -12.330
  190    H2*    U  18          1H2*        U  18   1.313  -6.518 -10.297
  191   2HO*    U  18          2HO*        U  18   3.484  -6.593 -11.785
  192    H1*    U  18           H1*        U  18   1.986  -3.879 -10.781
  193    H3     U  18           H3         U  18  -1.002  -3.506  -7.419
  194    H5     U  18           H5         U  18  -3.328  -4.919 -10.637
  195    H6     U  18           H6         U  18  -1.290  -5.123 -11.936
  196   1H5*    C  19          1H5*        C  19   3.895  -8.382 -10.932
  197   2H5*    C  19          2H5*        C  19   3.876 -10.155 -10.860
  198    H4*    C  19           H4*        C  19   4.527  -9.239  -8.681
  199    H3*    C  19           H3*        C  19   1.778 -10.506  -8.895
  200    H2*    C  19          1H2*        C  19   1.430 -10.165  -6.601
  201   2HO*    C  19          2HO*        C  19   4.205  -9.507  -6.378
  202    H1*    C  19           H1*        C  19   2.608  -7.667  -6.445
  203   1H4     C  19          1H4         C  19  -3.642  -6.917  -8.524
  204   2H4     C  19          2H4         C  19  -3.653  -6.577  -6.808
  205    H5     C  19           H5         C  19  -1.688  -7.697  -9.702
  206    H6     C  19           H6         C  19   0.673  -8.312  -9.489
  207   1H5*    U  20          1H5*        U  20   1.791 -14.602  -5.607
  208   2H5*    U  20          2H5*        U  20   0.588 -13.643  -6.495
  209    H4*    U  20           H4*        U  20   1.663 -13.171  -3.692
  210    H3*    U  20           H3*        U  20  -1.032 -13.758  -4.958
  211    H2*    U  20          1H2*        U  20  -2.099 -12.528  -3.258
  212   2HO*    U  20          2HO*        U  20   0.309 -12.991  -1.887
  213    H1*    U  20           H1*        U  20  -0.317 -10.440  -3.204
  214    H3     U  20           H3         U  20  -4.367  -9.147  -4.991
  215    H5     U  20           H5         U  20  -2.158 -10.739  -8.204
  216    H6     U  20           H6         U  20  -0.504 -11.501  -6.606
  217   1H5*    C  21          1H5*        C  21  -1.622 -14.670  -0.904
  218   2H5*    C  21          2H5*        C  21  -2.406 -16.254  -0.721
  219    H4*    C  21           H4*        C  21  -3.686 -14.556   0.490
  220    H3*    C  21           H3*        C  21  -4.908 -15.668  -2.055
  221    H2*    C  21          1H2*        C  21  -6.842 -14.390  -1.701
  222   2HO*    C  21          2HO*        C  21  -7.506 -14.319   0.306
  223    H1*    C  21           H1*        C  21  -5.582 -12.104  -0.801
  224   1H4     C  21          1H4         C  21  -5.454 -12.104  -7.428
  225   2H4     C  21          2H4         C  21  -6.852 -11.155  -6.976
  226    H5     C  21           H5         C  21  -4.084 -13.277  -5.832
  227    H6     C  21           H6         C  21  -3.763 -13.802  -3.462
  228    H3T    C  21           H3T        C  21  -6.140 -16.115   0.333
  Start of MODEL    4
    1   1H5*    G   1          1H5*        G   1 -15.141  -6.205  -6.800
    2   2H5*    G   1          2H5*        G   1 -14.625  -4.676  -6.040
    3    H4*    G   1           H4*        G   1 -14.981  -6.518  -4.398
    4    H3*    G   1           H3*        G   1 -12.161  -5.508  -4.878
    5    H2*    G   1          1H2*        G   1 -11.343  -6.946  -3.218
    6   2HO*    G   1          2HO*        G   1 -12.862  -8.121  -1.845
    7    H1*    G   1           H1*        G   1 -12.925  -9.121  -3.843
    8    H8     G   1           H8         G   1 -11.742  -7.778  -7.094
    9    H1     G   1           H1         G   1  -7.052 -10.741  -3.953
   10   1H2     G   1          1H2         G   1  -9.219 -10.616  -1.223
   11   2H2     G   1          2H2         G   1  -7.659 -11.102  -1.848
   12    H5T    G   1           H5T        G   1 -12.941  -4.741  -7.247
   13   1H5*    G   2          1H5*        G   2 -12.106  -3.472   0.296
   14   2H5*    G   2          2H5*        G   2 -10.576  -3.222  -0.584
   15    H4*    G   2           H4*        G   2 -11.206  -4.934   1.685
   16    H3*    G   2           H3*        G   2  -8.737  -4.147   0.109
   17    H2*    G   2          1H2*        G   2  -7.506  -5.836   1.192
   18   2HO*    G   2          2HO*        G   2  -8.069  -6.698   3.102
   19    H1*    G   2           H1*        G   2  -9.451  -7.776   1.089
   20    H8     G   2           H8         G   2  -9.672  -6.167  -2.223
   21    H1     G   2           H1         G   2  -4.318  -9.590  -1.716
   22   1H2     G   2          1H2         G   2  -5.048  -9.664   1.692
   23   2H2     G   2          2H2         G   2  -3.965 -10.139   0.404
   24   1H5*    G   3          1H5*        G   3  -7.162  -4.523   3.416
   25   2H5*    G   3          2H5*        G   3  -6.246  -3.150   4.090
   26    H4*    G   3           H4*        G   3  -4.753  -5.027   3.974
   27    H3*    G   3           H3*        G   3  -4.425  -3.142   1.617
   28    H2*    G   3          1H2*        G   3  -2.605  -4.436   0.875
   29   2HO*    G   3          2HO*        G   3  -1.357  -5.034   2.507
   30    H1*    G   3           H1*        G   3  -3.756  -6.883   1.380
   31    H8     G   3           H8         G   3  -6.420  -4.707  -0.081
   32    H1     G   3           H1         G   3  -2.240  -6.663  -4.470
   33   1H2     G   3          1H2         G   3  -0.310  -7.656  -1.745
   34   2H2     G   3          2H2         G   3  -0.460  -7.544  -3.485
   35   1H5*  SRA   4          1H5*      SRA   4  -0.528  -2.972   3.548
   36   2H5*  SRA   4          2H5*      SRA   4   0.270  -1.432   3.170
   37    H4*  SRA   4           H4*      SRA   4   1.427  -3.509   2.266
   38    H3*  SRA   4           H3*      SRA   4   0.475  -1.262   0.462
   39   1H2*  SRA   4          1H2*      SRA   4   1.455  -2.345  -1.375
   40   *HO2  SRA   4          2HO*      SRA   4   2.994  -3.942  -1.175
   41    H1*  SRA   4           H1*      SRA   4   0.749  -4.919  -0.655
   42    H8   SRA   4           H8       SRA   4  -2.189  -2.650  -0.106
   43    H2   SRA   4           H2       SRA   4   0.681  -4.847  -5.386
   44   1HN6  SRA   4          1H6       SRA   4  -3.359  -3.032  -6.137
   45   2HN6  SRA   4          2H6       SRA   4  -3.972  -2.501  -4.587
   46   1H5*    U   5          1H5*        U   5   4.699  -2.016  -0.256
   47   2H5*    U   5          2H5*        U   5   5.555  -0.486  -0.538
   48    H4*    U   5           H4*        U   5   5.959  -2.102  -2.371
   49    H3*    U   5           H3*        U   5   4.347   0.402  -2.951
   50    H2*    U   5          1H2*        U   5   4.229  -0.191  -5.217
   51   2HO*    U   5          2HO*        U   5   6.270  -2.107  -4.633
   52    H1*    U   5           H1*        U   5   3.853  -2.901  -4.840
   53    H3     U   5           H3         U   5  -0.087  -1.545  -6.586
   54    H5     U   5           H5         U   5  -0.075   0.148  -2.727
   55    H6     U   5           H6         U   5   2.203  -0.640  -2.457
   56   1H5*    C   6          1H5*        C   6   6.926  -0.010  -6.409
   57   2H5*    C   6          2H5*        C   6   7.942   1.442  -6.280
   58    H4*    C   6           H4*        C   6   7.165   1.374  -8.548
   59    H3*    C   6           H3*        C   6   5.628   3.295  -6.774
   60    H2*    C   6          1H2*        C   6   4.319   3.973  -8.601
   61   2HO*    C   6          2HO*        C   6   4.981   3.837 -10.656
   62    H1*    C   6           H1*        C   6   4.026   1.480  -9.750
   63   1H4     C   6          1H4         C   6  -0.424   2.293  -4.886
   64   2H4     C   6          2H4         C   6  -1.311   2.285  -6.395
   65    H5     C   6           H5         C   6   1.977   2.120  -4.766
   66    H6     C   6           H6         C   6   4.044   1.936  -6.068
   67   1H5*  SRA   7          1H5*      SRA   7   6.274   5.386  -9.796
   68   2H5*  SRA   7          2H5*      SRA   7   6.973   7.005  -9.602
   69    H4*  SRA   7           H4*      SRA   7   4.685   6.863 -10.754
   70    H3*  SRA   7           H3*      SRA   7   5.768   8.858  -9.248
   71   1H2*  SRA   7          1H2*      SRA   7   4.921   8.266  -7.164
   72   *HO2  SRA   7          2HO*      SRA   7   4.022  10.245  -7.250
   73    H1*  SRA   7           H1*      SRA   7   2.208   7.531  -8.216
   74    H8   SRA   7           H8       SRA   7   5.261   6.211  -6.229
   75    H2   SRA   7           H2       SRA   7  -1.094   6.012  -5.538
   76   1HN6  SRA   7          1H6       SRA   7   1.155   4.086  -2.161
   77   2HN6  SRA   7          2H6       SRA   7   2.857   4.239  -2.533
   78   1H5*    C   8          1H5*        C   8   3.384   7.675 -11.984
   79   2H5*    C   8          2H5*        C   8   3.943   7.763 -13.666
   80    H4*    C   8           H4*        C   8   1.790   8.448 -14.445
   81    H3*    C   8           H3*        C   8   1.252   8.981 -11.509
   82    H2*    C   8          1H2*        C   8  -1.016   8.496 -11.826
   83   2HO*    C   8          2HO*        C   8  -2.014   8.860 -13.665
   84    H1*    C   8           H1*        C   8  -0.675   6.355 -13.531
   85   1H4     C   8          1H4         C   8   0.040   4.146  -7.337
   86   2H4     C   8          2H4         C   8  -1.677   4.453  -7.470
   87    H5     C   8           H5         C   8   1.622   4.733  -9.058
   88    H6     C   8           H6         C   8   1.901   5.777 -11.256
   89   1H5*    C   9          1H5*        C   9  -1.258  12.577 -13.444
   90   2H5*    C   9          2H5*        C   9  -1.214  13.727 -12.094
   91    H4*    C   9           H4*        C   9  -3.539  12.945 -12.909
   92    H3*    C   9           H3*        C   9  -2.577  12.818 -10.035
   93    H2*    C   9          1H2*        C   9  -4.676  12.013  -9.361
   94   2HO*    C   9          2HO*        C   9  -5.787  13.581 -10.841
   95    H1*    C   9           H1*        C   9  -5.088  10.314 -11.493
   96   1H4     C   9          1H4         C   9  -1.194   7.212  -7.128
   97   2H4     C   9          2H4         C   9  -2.826   6.879  -6.597
   98    H5     C   9           H5         C   9  -0.675   8.717  -8.932
   99    H6     C   9           H6         C   9  -1.606  10.223 -10.623
  100   1H5*  SRA  10          1H5*      SRA  10  -5.959  15.736  -7.836
  101   2H5*  SRA  10          2H5*      SRA  10  -6.087  14.776  -9.325
  102    H4*  SRA  10           H4*      SRA  10  -7.410  13.644  -7.673
  103    H3*  SRA  10           H3*      SRA  10  -5.009  14.141  -5.885
  104   1H2*  SRA  10          1H2*      SRA  10  -5.477  12.159  -4.703
  105   *HO2  SRA  10          2HO*      SRA  10  -7.516  10.983  -5.366
  106    H1*  SRA  10           H1*      SRA  10  -6.110  10.612  -6.880
  107    H8   SRA  10           H8       SRA  10  -3.172  12.609  -7.952
  108    H2   SRA  10           H2       SRA  10  -3.844   8.036  -3.533
  109   1HN6  SRA  10          1H6       SRA  10   0.427   8.842  -4.674
  110   2HN6  SRA  10          2H6       SRA  10   0.398  10.104  -5.883
  111   1H5*    U  11          1H5*        U  11  -7.725  12.648  -3.575
  112   2H5*    U  11          2H5*        U  11  -8.252  13.709  -2.255
  113    H4*    U  11           H4*        U  11  -7.791  11.420  -1.449
  114    H3*    U  11           H3*        U  11  -7.003  13.717  -0.219
  115    H2*    U  11          1H2*        U  11  -4.834  13.870  -1.031
  116   2HO*    U  11          2HO*        U  11  -4.747  13.558   1.311
  117    H1*    U  11           H1*        U  11  -4.303  10.925  -0.763
  118    H3     U  11           H3         U  11  -0.526  11.302  -3.139
  119    H5     U  11           H5         U  11  -2.924  14.390  -4.711
  120    H6     U  11           H6         U  11  -4.680  13.707  -3.206
  121   1H5*    U  12          1H5*        U  12  -9.502  10.777   4.202
  122   2H5*    U  12          2H5*        U  12  -7.736  10.955   4.215
  123    H4*    U  12           H4*        U  12  -9.350   8.587   3.194
  124    H3*    U  12           H3*        U  12  -8.499   9.057   5.740
  125    H2*    U  12          1H2*        U  12  -6.223   9.393   5.299
  126   2HO*    U  12          2HO*        U  12  -5.574   7.789   6.507
  127    H1*    U  12           H1*        U  12  -6.089   7.119   3.341
  128    H3     U  12           H3         U  12  -1.943   8.287   2.145
  129    H5     U  12           H5         U  12  -3.776  12.019   2.830
  130    H6     U  12           H6         U  12  -5.799  10.840   3.456
  131   1H5*  SRA  13          1H5*      SRA  13  -9.875   3.602   4.257
  132   2H5*  SRA  13          2H5*      SRA  13  -8.764   4.976   4.082
  133    H4*  SRA  13           H4*      SRA  13 -11.615   5.158   3.083
  134    H3*  SRA  13           H3*      SRA  13  -9.261   3.735   1.844
  135   1H2*  SRA  13          1H2*      SRA  13  -9.647   4.677  -0.249
  136   *HO2  SRA  13          2HO*      SRA  13 -12.199   5.569   0.674
  137    H1*  SRA  13           H1*      SRA  13 -10.419   7.198   0.557
  138    H8   SRA  13           H8       SRA  13  -7.441   5.536   2.331
  139    H2   SRA  13           H2       SRA  13  -8.150   9.062  -2.964
  140   1HN6  SRA  13          1H6       SRA  13  -3.864   8.321  -1.827
  141   2HN6  SRA  13          2H6       SRA  13  -3.887   7.356  -0.370
  142   1H5*    G  14          1H5*        G  14 -10.591   0.963  -1.599
  143   2H5*    G  14          2H5*        G  14  -8.891   1.444  -1.848
  144    H4*    G  14           H4*        G  14 -11.455   3.062  -2.169
  145    H3*    G  14           H3*        G  14  -9.128   2.231  -3.929
  146    H2*    G  14          1H2*        G  14  -9.419   4.184  -5.218
  147   2HO*    G  14          2HO*        G  14 -11.848   3.946  -5.043
  148    H1*    G  14           H1*        G  14  -9.809   5.896  -3.110
  149    H8     G  14           H8         G  14  -7.149   3.692  -1.854
  150    H1     G  14           H1         G  14  -4.929   7.384  -6.552
  151   1H2     G  14          1H2         G  14  -8.284   8.102  -7.165
  152   2H2     G  14          2H2         G  14  -6.613   8.361  -7.613
  153   1H5*    G  15          1H5*        G  15 -12.260   2.719  -6.752
  154   2H5*    G  15          2H5*        G  15 -12.276   1.413  -7.966
  155    H4*    G  15           H4*        G  15 -12.087   3.664  -8.985
  156    H3*    G  15           H3*        G  15  -9.641   1.865  -9.112
  157    H2*    G  15          1H2*        G  15  -8.576   3.472 -10.456
  158   2HO*    G  15          2HO*        G  15  -9.655   5.054 -11.552
  159    H1*    G  15           H1*        G  15  -9.492   5.687  -9.079
  160    H8     G  15           H8         G  15  -8.414   3.168  -6.547
  161    H1     G  15           H1         G  15  -3.440   5.958  -9.389
  162   1H2     G  15          1H2         G  15  -5.804   7.156 -11.657
  163   2H2     G  15          2H2         G  15  -4.124   7.090 -11.174
  164   1H5*    G  16          1H5*        G  16  -9.310   3.248 -12.819
  165   2H5*    G  16          2H5*        G  16  -9.810   1.902 -13.876
  166    H4*    G  16           H4*        G  16  -7.804   2.622 -14.852
  167    H3*    G  16           H3*        G  16  -7.116   0.548 -12.742
  168    H2*    G  16          1H2*        G  16  -4.850   0.717 -13.373
  169   2HO*    G  16          2HO*        G  16  -5.251   0.797 -15.673
  170    H1*    G  16           H1*        G  16  -4.816   3.457 -13.562
  171    H8     G  16           H8         G  16  -6.916   2.247 -10.640
  172    H1     G  16           H1         G  16  -0.680   2.331  -9.350
  173   1H2     G  16          1H2         G  16  -0.292   2.978 -12.756
  174   2H2     G  16          2H2         G  16   0.477   2.734 -11.204
  175   1H5*  SRA  17          1H5*      SRA  17  -5.189  -1.330 -16.171
  176   2H5*  SRA  17          2H5*      SRA  17  -4.987  -3.030 -15.702
  177    H4*  SRA  17           H4*      SRA  17  -2.872  -1.496 -15.863
  178    H3*  SRA  17           H3*      SRA  17  -3.565  -3.333 -13.545
  179   1H2*  SRA  17          1H2*      SRA  17  -1.509  -2.792 -12.547
  180   *HO2  SRA  17          2HO*      SRA  17  -0.004  -1.396 -13.851
  181    H1*  SRA  17           H1*      SRA  17  -1.546  -0.102 -13.187
  182    H8   SRA  17           H8       SRA  17  -4.960  -0.997 -11.983
  183    H2   SRA  17           H2       SRA  17   0.700  -0.662  -9.020
  184   1HN6  SRA  17          1H6       SRA  17  -2.807  -0.864  -6.218
  185   2HN6  SRA  17          2H6       SRA  17  -4.245  -0.949  -7.210
  186   1H5*    U  18          1H5*        U  18   0.174  -4.746 -14.933
  187   2H5*    U  18          2H5*        U  18   0.348  -6.510 -14.847
  188    H4*    U  18           H4*        U  18   2.081  -5.389 -13.495
  189    H3*    U  18           H3*        U  18  -0.092  -6.940 -12.049
  190    H2*    U  18          1H2*        U  18   0.972  -6.520 -10.003
  191   2HO*    U  18          2HO*        U  18   3.089  -5.948  -9.820
  192    H1*    U  18           H1*        U  18   1.703  -3.908 -10.533
  193    H3     U  18           H3         U  18  -1.362  -3.607  -7.205
  194    H5     U  18           H5         U  18  -3.644  -4.596 -10.605
  195    H6     U  18           H6         U  18  -1.572  -4.892 -11.831
  196   1H5*    C  19          1H5*        C  19   3.794  -8.653 -10.621
  197   2H5*    C  19          2H5*        C  19   3.555 -10.413 -10.605
  198    H4*    C  19           H4*        C  19   4.414  -9.661  -8.433
  199    H3*    C  19           H3*        C  19   1.525 -10.581  -8.553
  200    H2*    C  19          1H2*        C  19   1.330 -10.289  -6.235
  201   2HO*    C  19          2HO*        C  19   2.976 -10.535  -4.917
  202    H1*    C  19           H1*        C  19   2.756  -7.937  -6.068
  203   1H4     C  19          1H4         C  19  -3.470  -6.620  -7.953
  204   2H4     C  19          2H4         C  19  -3.394  -6.279  -6.238
  205    H5     C  19           H5         C  19  -1.628  -7.548  -9.196
  206    H6     C  19           H6         C  19   0.678  -8.357  -9.064
  207   1H5*    U  20          1H5*        U  20   3.425 -12.521  -5.289
  208   2H5*    U  20          2H5*        U  20   2.938 -14.223  -5.172
  209    H4*    U  20           H4*        U  20   2.577 -13.092  -3.024
  210    H3*    U  20           H3*        U  20   0.112 -13.856  -4.623
  211    H2*    U  20          1H2*        U  20  -1.248 -13.106  -2.866
  212   2HO*    U  20          2HO*        U  20   0.212 -12.328  -0.895
  213    H1*    U  20           H1*        U  20   0.245 -10.872  -2.217
  214    H3     U  20           H3         U  20  -3.587  -9.110  -3.835
  215    H5     U  20           H5         U  20  -1.759 -10.799  -7.235
  216    H6     U  20           H6         U  20  -0.059 -11.731  -5.779
  217   1H5*    C  21          1H5*        C  21  -0.333 -15.419  -0.629
  218   2H5*    C  21          2H5*        C  21  -1.076 -17.031  -0.677
  219    H4*    C  21           H4*        C  21  -2.353 -15.537   0.805
  220    H3*    C  21           H3*        C  21  -3.627 -16.375  -1.817
  221    H2*    C  21          1H2*        C  21  -5.591 -15.227  -1.242
  222   2HO*    C  21          2HO*        C  21  -6.008 -14.514   0.868
  223    H1*    C  21           H1*        C  21  -4.378 -13.021  -0.105
  224   1H4     C  21          1H4         C  21  -4.565 -12.281  -6.698
  225   2H4     C  21          2H4         C  21  -5.812 -11.245  -6.045
  226    H5     C  21           H5         C  21  -3.230 -13.756  -5.341
  227    H6     C  21           H6         C  21  -2.801 -14.554  -3.065
  228    H3T    C  21           H3T        C  21  -4.807 -17.678  -0.281
  Start of MODEL    5
    1   1H5*    G   1          1H5*        G   1 -15.802  -6.950  -6.352
    2   2H5*    G   1          2H5*        G   1 -17.488  -7.237  -5.847
    3    H4*    G   1           H4*        G   1 -16.870  -6.850  -3.540
    4    H3*    G   1           H3*        G   1 -14.323  -5.733  -4.752
    5    H2*    G   1          1H2*        G   1 -13.103  -6.428  -2.873
    6   2HO*    G   1          2HO*        G   1 -14.254  -7.244  -0.979
    7    H1*    G   1           H1*        G   1 -14.377  -8.854  -2.517
    8    H8     G   1           H8         G   1 -13.673  -8.217  -6.172
    9    H1     G   1           H1         G   1  -8.557 -10.327  -3.011
   10   1H2     G   1          1H2         G   1 -10.475  -9.776  -0.152
   11   2H2     G   1          2H2         G   1  -8.951 -10.308  -0.826
   12    H5T    G   1           H5T        G   1 -17.744  -5.097  -5.473
   13   1H5*    G   2          1H5*        G   2 -12.010  -2.596  -1.748
   14   2H5*    G   2          2H5*        G   2 -11.911  -3.947  -2.909
   15    H4*    G   2           H4*        G   2 -12.137  -4.364   0.101
   16    H3*    G   2           H3*        G   2  -9.696  -3.724  -1.586
   17    H2*    G   2          1H2*        G   2  -8.428  -5.234  -0.285
   18   2HO*    G   2          2HO*        G   2  -9.142  -6.054   1.663
   19    H1*    G   2           H1*        G   2 -10.305  -7.227  -0.229
   20    H8     G   2           H8         G   2 -10.666  -6.021  -3.665
   21    H1     G   2           H1         G   2  -4.986  -8.811  -2.912
   22   1H2     G   2          1H2         G   2  -5.675  -8.608   0.498
   23   2H2     G   2          2H2         G   2  -4.559  -9.101  -0.756
   24   1H5*    G   3          1H5*        G   3  -8.259  -3.833   1.983
   25   2H5*    G   3          2H5*        G   3  -7.324  -2.411   2.516
   26    H4*    G   3           H4*        G   3  -6.039  -4.475   2.831
   27    H3*    G   3           H3*        G   3  -5.167  -2.686   0.544
   28    H2*    G   3          1H2*        G   3  -3.365  -4.125   0.103
   29   2HO*    G   3          2HO*        G   3  -3.199  -6.016   1.745
   30    H1*    G   3           H1*        G   3  -4.719  -6.491   0.498
   31    H8     G   3           H8         G   3  -7.027  -4.344  -1.462
   32    H1     G   3           H1         G   3  -2.229  -6.552  -5.018
   33   1H2     G   3          1H2         G   3  -0.765  -7.398  -1.969
   34   2H2     G   3          2H2         G   3  -0.635  -7.383  -3.713
   35   1H5*  SRA   4          1H5*      SRA   4  -1.814  -3.282   2.790
   36   2H5*  SRA   4          2H5*      SRA   4  -0.745  -1.877   2.988
   37    H4*  SRA   4           H4*      SRA   4   0.483  -3.709   1.919
   38    H3*  SRA   4           H3*      SRA   4  -0.229  -1.312   0.201
   39   1H2*  SRA   4          1H2*      SRA   4   0.924  -2.249  -1.613
   40   *HO2  SRA   4          2HO*      SRA   4   1.914  -4.499  -0.339
   41    H1*  SRA   4           H1*      SRA   4   0.113  -4.856  -1.222
   42    H8   SRA   4           H8       SRA   4  -2.728  -2.398  -0.707
   43    H2   SRA   4           H2       SRA   4   0.229  -4.728  -5.881
   44   1HN6  SRA   4          1H6       SRA   4  -3.624  -2.603  -6.792
   45   2HN6  SRA   4          2H6       SRA   4  -4.276  -2.057  -5.262
   46   1H5*    U   5          1H5*        U   5   4.183  -2.000  -0.145
   47   2H5*    U   5          2H5*        U   5   4.946  -0.397  -0.187
   48    H4*    U   5           H4*        U   5   5.663  -1.797  -2.101
   49    H3*    U   5           H3*        U   5   3.951   0.651  -2.628
   50    H2*    U   5          1H2*        U   5   4.118   0.282  -4.939
   51   2HO*    U   5          2HO*        U   5   5.617  -1.244  -5.803
   52    H1*    U   5           H1*        U   5   3.876  -2.467  -4.862
   53    H3     U   5           H3         U   5   0.037  -1.158  -6.853
   54    H5     U   5           H5         U   5  -0.400   0.181  -2.885
   55    H6     U   5           H6         U   5   1.882  -0.521  -2.463
   56   1H5*    C   6          1H5*        C   6   6.860   0.790  -5.654
   57   2H5*    C   6          2H5*        C   6   7.717   2.331  -5.442
   58    H4*    C   6           H4*        C   6   7.093   2.189  -7.763
   59    H3*    C   6           H3*        C   6   5.342   4.008  -6.084
   60    H2*    C   6          1H2*        C   6   4.106   4.609  -7.984
   61   2HO*    C   6          2HO*        C   6   6.382   4.403  -9.234
   62    H1*    C   6           H1*        C   6   4.033   2.104  -9.142
   63   1H4     C   6          1H4         C   6  -0.746   2.602  -4.564
   64   2H4     C   6          2H4         C   6  -1.532   2.625  -6.127
   65    H5     C   6           H5         C   6   1.649   2.528  -4.296
   66    H6     C   6           H6         C   6   3.799   2.473  -5.466
   67   1H5*  SRA   7          1H5*      SRA   7   6.270   6.282  -9.030
   68   2H5*  SRA   7          2H5*      SRA   7   6.778   7.947  -8.693
   69    H4*  SRA   7           H4*      SRA   7   4.661   7.636 -10.112
   70    H3*  SRA   7           H3*      SRA   7   5.373   9.664  -8.439
   71   1H2*  SRA   7          1H2*      SRA   7   4.358   8.911  -6.482
   72   *HO2  SRA   7          2HO*      SRA   7   1.940   9.929  -7.470
   73    H1*  SRA   7           H1*      SRA   7   1.861   7.988  -7.870
   74    H8   SRA   7           H8       SRA   7   4.760   6.893  -5.547
   75    H2   SRA   7           H2       SRA   7  -1.576   6.014  -5.690
   76   1HN6  SRA   7          1H6       SRA   7   0.425   4.212  -2.094
   77   2HN6  SRA   7          2H6       SRA   7   2.133   4.556  -2.239
   78   1H5*    C   8          1H5*        C   8   3.324   8.276 -11.323
   79   2H5*    C   8          2H5*        C   8   4.281   8.276 -12.818
   80    H4*    C   8           H4*        C   8   2.320   8.824 -14.139
   81    H3*    C   8           H3*        C   8   1.046   9.221 -11.413
   82    H2*    C   8          1H2*        C   8  -1.023   8.535 -12.308
   83   2HO*    C   8          2HO*        C   8  -0.657   7.960 -14.820
   84    H1*    C   8           H1*        C   8  -0.056   6.412 -13.735
   85   1H4     C   8          1H4         C   8  -0.349   4.495  -7.407
   86   2H4     C   8          2H4         C   8  -2.030   4.573  -7.885
   87    H5     C   8           H5         C   8   1.458   5.218  -8.822
   88    H6     C   8           H6         C   8   2.039   6.246 -10.967
   89   1H5*    C   9          1H5*        C   9  -1.209  11.467 -13.926
   90   2H5*    C   9          2H5*        C   9  -1.525  13.162 -13.502
   91    H4*    C   9           H4*        C   9  -3.668  12.157 -13.877
   92    H3*    C   9           H3*        C   9  -2.938  12.424 -10.946
   93    H2*    C   9          1H2*        C   9  -5.026  11.550 -10.333
   94   2HO*    C   9          2HO*        C   9  -6.118  12.858 -12.062
   95    H1*    C   9           H1*        C   9  -5.158   9.598 -12.278
   96   1H4     C   9          1H4         C   9  -1.443   7.331  -7.285
   97   2H4     C   9          2H4         C   9  -3.082   6.858  -6.895
   98    H5     C   9           H5         C   9  -0.882   8.721  -9.165
   99    H6     C   9           H6         C   9  -1.768   9.964 -11.080
  100   1H5*  SRA  10          1H5*      SRA  10  -6.416  14.205 -10.587
  101   2H5*  SRA  10          2H5*      SRA  10  -6.418  15.399  -9.273
  102    H4*  SRA  10           H4*      SRA  10  -7.655  13.261  -8.736
  103    H3*  SRA  10           H3*      SRA  10  -5.252  14.170  -7.122
  104   1H2*  SRA  10          1H2*      SRA  10  -5.538  12.348  -5.661
  105   *HO2  SRA  10          2HO*      SRA  10  -7.440  11.017  -5.791
  106    H1*  SRA  10           H1*      SRA  10  -6.119  10.469  -7.580
  107    H8   SRA  10           H8       SRA  10  -3.355  12.612  -8.916
  108    H2   SRA  10           H2       SRA  10  -3.602   8.284  -4.213
  109   1HN6  SRA  10          1H6       SRA  10   0.572   9.345  -5.479
  110   2HN6  SRA  10          2H6       SRA  10   0.430  10.523  -6.764
  111   1H5*    U  11          1H5*        U  11  -7.794  12.742  -4.516
  112   2H5*    U  11          2H5*        U  11  -8.614  14.065  -3.664
  113    H4*    U  11           H4*        U  11  -8.218  12.260  -2.093
  114    H3*    U  11           H3*        U  11  -7.478  14.832  -1.593
  115    H2*    U  11          1H2*        U  11  -5.247  14.725  -2.223
  116   2HO*    U  11          2HO*        U  11  -5.463  13.964   0.494
  117    H1*    U  11           H1*        U  11  -4.787  12.022  -1.001
  118    H3     U  11           H3         U  11  -0.887  11.558  -3.153
  119    H5     U  11           H5         U  11  -3.049  14.131  -5.698
  120    H6     U  11           H6         U  11  -4.918  13.958  -4.181
  121   1H5*    U  12          1H5*        U  12  -9.176  13.239   3.978
  122   2H5*    U  12          2H5*        U  12  -7.508  13.471   3.421
  123    H4*    U  12           H4*        U  12  -9.154  11.013   2.725
  124    H3*    U  12           H3*        U  12  -8.447  11.572   5.297
  125    H2*    U  12          1H2*        U  12  -6.165  11.953   4.960
  126   2HO*    U  12          2HO*        U  12  -5.065   9.833   5.341
  127    H1*    U  12           H1*        U  12  -5.871   9.630   3.075
  128    H3     U  12           H3         U  12  -1.569  10.984   2.857
  129    H5     U  12           H5         U  12  -3.747  14.447   1.851
  130    H6     U  12           H6         U  12  -5.784  13.238   2.362
  131   1H5*  SRA  13          1H5*      SRA  13  -9.983   6.137   3.769
  132   2H5*  SRA  13          2H5*      SRA  13  -8.720   7.378   3.647
  133    H4*  SRA  13           H4*      SRA  13 -11.503   8.190   2.902
  134    H3*  SRA  13           H3*      SRA  13 -10.014   5.997   1.579
  135   1H2*  SRA  13          1H2*      SRA  13  -9.693   6.964  -0.460
  136   *HO2  SRA  13          2HO*      SRA  13 -12.239   7.471  -0.207
  137    H1*  SRA  13           H1*      SRA  13  -9.924   9.698   0.124
  138    H8   SRA  13           H8       SRA  13  -7.274   8.074   2.227
  139    H2   SRA  13           H2       SRA  13  -7.581   9.624  -3.972
  140   1HN6  SRA  13          1H6       SRA  13  -3.427   8.662  -2.541
  141   2HN6  SRA  13          2H6       SRA  13  -3.558   8.273  -0.841
  142   1H5*    G  14          1H5*        G  14 -12.119   3.099  -1.086
  143   2H5*    G  14          2H5*        G  14 -10.348   3.129  -1.279
  144    H4*    G  14           H4*        G  14 -12.482   5.024  -2.332
  145    H3*    G  14           H3*        G  14 -10.233   3.342  -3.477
  146    H2*    G  14          1H2*        G  14  -9.978   4.864  -5.245
  147   2HO*    G  14          2HO*        G  14 -11.555   6.563  -5.570
  148    H1*    G  14           H1*        G  14 -10.320   7.169  -3.766
  149    H8     G  14           H8         G  14  -8.144   4.992  -1.699
  150    H1     G  14           H1         G  14  -4.968   7.347  -6.704
  151   1H2     G  14          1H2         G  14  -8.116   8.269  -7.878
  152   2H2     G  14          2H2         G  14  -6.388   8.248  -8.148
  153   1H5*    G  15          1H5*        G  15 -12.177   1.320  -8.089
  154   2H5*    G  15          2H5*        G  15 -10.554   1.492  -7.367
  155    H4*    G  15           H4*        G  15 -12.016   3.238  -9.382
  156    H3*    G  15           H3*        G  15  -9.354   1.790  -9.202
  157    H2*    G  15          1H2*        G  15  -8.390   3.382 -10.642
  158   2HO*    G  15          2HO*        G  15  -9.712   4.949 -11.730
  159    H1*    G  15           H1*        G  15  -9.567   5.593  -9.515
  160    H8     G  15           H8         G  15  -8.717   3.802  -6.487
  161    H1     G  15           H1         G  15  -3.380   5.454  -9.547
  162   1H2     G  15          1H2         G  15  -5.485   6.051 -12.262
  163   2H2     G  15          2H2         G  15  -3.854   6.056 -11.631
  164   1H5*    G  16          1H5*        G  16  -9.350   2.303 -13.255
  165   2H5*    G  16          2H5*        G  16  -9.282   0.701 -14.034
  166    H4*    G  16           H4*        G  16  -7.523   2.133 -14.927
  167    H3*    G  16           H3*        G  16  -6.608   0.019 -12.954
  168    H2*    G  16          1H2*        G  16  -4.377   0.671 -13.271
  169   2HO*    G  16          2HO*        G  16  -3.836   2.192 -14.979
  170    H1*    G  16           H1*        G  16  -4.828   3.389 -13.360
  171    H8     G  16           H8         G  16  -6.910   1.957 -10.597
  172    H1     G  16           H1         G  16  -0.757   2.388  -9.017
  173   1H2     G  16          1H2         G  16  -0.245   3.028 -12.403
  174   2H2     G  16          2H2         G  16   0.463   2.838 -10.814
  175   1H5*  SRA  17          1H5*      SRA  17  -4.030  -0.403 -16.342
  176   2H5*  SRA  17          2H5*      SRA  17  -3.850  -2.129 -16.720
  177    H4*  SRA  17           H4*      SRA  17  -1.643  -1.105 -16.437
  178    H3*  SRA  17           H3*      SRA  17  -2.586  -2.991 -14.256
  179   1H2*  SRA  17          1H2*      SRA  17  -0.509  -2.779 -13.174
  180   *HO2  SRA  17          2HO*      SRA  17   1.211  -1.538 -14.261
  181    H1*  SRA  17           H1*      SRA  17  -0.247  -0.067 -13.518
  182    H8   SRA  17           H8       SRA  17  -3.797  -1.245 -12.729
  183    H2   SRA  17           H2       SRA  17   1.427  -0.119  -9.214
  184   1HN6  SRA  17          1H6       SRA  17  -2.295  -0.791  -6.786
  185   2HN6  SRA  17          2H6       SRA  17  -3.594  -1.078  -7.923
  186   1H5*    U  18          1H5*        U  18   1.211  -4.297 -15.137
  187   2H5*    U  18          2H5*        U  18   1.359  -6.065 -15.058
  188    H4*    U  18           H4*        U  18   2.869  -4.936 -13.442
  189    H3*    U  18           H3*        U  18   0.561  -6.599 -12.380
  190    H2*    U  18          1H2*        U  18   1.333  -6.246 -10.193
  191   2HO*    U  18          2HO*        U  18   3.606  -6.616 -10.839
  192    H1*    U  18           H1*        U  18   2.061  -3.598 -10.521
  193    H3     U  18           H3         U  18  -1.411  -3.356  -7.642
  194    H5     U  18           H5         U  18  -3.205  -4.594 -11.248
  195    H6     U  18           H6         U  18  -0.988  -4.768 -12.217
  196   1H5*    C  19          1H5*        C  19   4.124  -8.831 -10.678
  197   2H5*    C  19          2H5*        C  19   3.559 -10.506 -10.514
  198    H4*    C  19           H4*        C  19   4.235  -9.393  -8.339
  199    H3*    C  19           H3*        C  19   1.397 -10.399  -8.770
  200    H2*    C  19          1H2*        C  19   0.964  -9.927  -6.496
  201   2HO*    C  19          2HO*        C  19   2.834  -9.100  -5.194
  202    H1*    C  19           H1*        C  19   2.239  -7.495  -6.474
  203   1H4     C  19          1H4         C  19  -3.760  -6.737  -9.195
  204   2H4     C  19          2H4         C  19  -3.951  -6.365  -7.495
  205    H5     C  19           H5         C  19  -1.697  -7.548 -10.144
  206    H6     C  19           H6         C  19   0.621  -8.182  -9.664
  207   1H5*    U  20          1H5*        U  20   2.887 -12.006  -5.173
  208   2H5*    U  20          2H5*        U  20   2.302 -13.652  -4.855
  209    H4*    U  20           H4*        U  20   1.786 -12.091  -2.986
  210    H3*    U  20           H3*        U  20  -0.497 -13.264  -4.610
  211    H2*    U  20          1H2*        U  20  -2.032 -12.244  -3.161
  212   2HO*    U  20          2HO*        U  20  -1.300 -12.624  -1.143
  213    H1*    U  20           H1*        U  20  -0.664  -9.864  -2.852
  214    H3     U  20           H3         U  20  -4.496  -8.826  -5.053
  215    H5     U  20           H5         U  20  -2.088 -10.670  -7.978
  216    H6     U  20           H6         U  20  -0.505 -11.230  -6.228
  217   1H5*    C  21          1H5*        C  21  -1.563 -15.092  -0.023
  218   2H5*    C  21          2H5*        C  21  -2.752 -16.207  -0.728
  219    H4*    C  21           H4*        C  21  -3.438 -14.281   1.029
  220    H3*    C  21           H3*        C  21  -4.947 -15.343  -1.380
  221    H2*    C  21          1H2*        C  21  -6.721 -13.884  -0.905
  222   2HO*    C  21          2HO*        C  21  -6.470 -12.590   1.186
  223    H1*    C  21           H1*        C  21  -5.176 -11.712  -0.157
  224   1H4     C  21          1H4         C  21  -5.644 -11.698  -6.761
  225   2H4     C  21          2H4         C  21  -7.014 -10.766  -6.199
  226    H5     C  21           H5         C  21  -4.154 -12.878  -5.281
  227    H6     C  21           H6         C  21  -3.655 -13.420  -2.945
  228    H3T    C  21           H3T        C  21  -6.149 -16.302   0.337
  Start of MODEL    6
    1   1H5*    G   1          1H5*        G   1 -13.239  -9.383  -6.186
    2   2H5*    G   1          2H5*        G   1 -12.791 -10.615  -7.395
    3    H4*    G   1           H4*        G   1 -13.691 -11.587  -4.709
    4    H3*    G   1           H3*        G   1 -11.209  -9.898  -5.143
    5    H2*    G   1          1H2*        G   1  -9.988 -11.307  -3.724
    6   2HO*    G   1          2HO*        G   1 -10.910 -12.647  -2.245
    7    H1*    G   1           H1*        G   1 -11.061 -13.689  -4.602
    8    H8     G   1           H8         G   1 -10.477 -11.902  -7.746
    9    H1     G   1           H1         G   1  -4.928 -13.387  -4.980
   10   1H2     G   1          1H2         G   1  -6.865 -14.064  -2.160
   11   2H2     G   1          2H2         G   1  -5.270 -14.014  -2.879
   12    H5T    G   1           H5T        G   1 -15.246  -9.882  -6.470
   13   1H5*    G   2          1H5*        G   2 -11.661 -10.633  -0.758
   14   2H5*    G   2          2H5*        G   2 -11.697  -8.993  -0.059
   15    H4*    G   2           H4*        G   2 -10.283 -10.449   1.295
   16    H3*    G   2           H3*        G   2  -8.797  -8.488  -0.484
   17    H2*    G   2          1H2*        G   2  -6.760  -9.195   0.473
   18   2HO*    G   2          2HO*        G   2  -8.350  -9.803   2.589
   19    H1*    G   2           H1*        G   2  -7.318 -11.875   0.414
   20    H8     G   2           H8         G   2  -8.694 -10.269  -2.701
   21    H1     G   2           H1         G   2  -2.389 -11.147  -2.998
   22   1H2     G   2          1H2         G   2  -2.641 -11.873   0.402
   23   2H2     G   2          2H2         G   2  -1.607 -11.706  -0.998
   24   1H5*    G   3          1H5*        G   3  -6.983  -8.191   3.037
   25   2H5*    G   3          2H5*        G   3  -6.512  -6.533   3.491
   26    H4*    G   3           H4*        G   3  -4.593  -8.132   3.342
   27    H3*    G   3           H3*        G   3  -4.756  -5.899   1.283
   28    H2*    G   3          1H2*        G   3  -2.593  -6.519   0.567
   29   2HO*    G   3          2HO*        G   3  -1.206  -7.661   1.785
   30    H1*    G   3           H1*        G   3  -3.055  -9.236   0.664
   31    H8     G   3           H8         G   3  -6.114  -7.717  -0.817
   32    H1     G   3           H1         G   3  -1.231  -7.699  -4.904
   33   1H2     G   3          1H2         G   3   0.703  -8.504  -2.121
   34   2H2     G   3          2H2         G   3   0.654  -8.177  -3.839
   35   1H5*  SRA   4          1H5*      SRA   4  -1.225  -5.480   3.225
   36   2H5*  SRA   4          2H5*      SRA   4  -0.561  -3.842   3.394
   37    H4*  SRA   4           H4*      SRA   4   0.913  -5.339   2.050
   38    H3*  SRA   4           H3*      SRA   4  -0.408  -2.954   0.711
   39   1H2*  SRA   4          1H2*      SRA   4   0.804  -3.419  -1.246
   40   *HO2  SRA   4          2HO*      SRA   4   2.329  -5.353   0.196
   41    H1*  SRA   4           H1*      SRA   4   0.560  -6.170  -1.125
   42    H8   SRA   4           H8       SRA   4  -2.760  -4.619  -0.309
   43    H2   SRA   4           H2       SRA   4   0.619  -5.066  -5.726
   44   1HN6  SRA   4          1H6       SRA   4  -3.659  -3.841  -6.351
   45   2HN6  SRA   4          2H6       SRA   4  -4.405  -3.775  -4.769
   46   1H5*    U   5          1H5*        U   5   3.839  -2.874   0.284
   47   2H5*    U   5          2H5*        U   5   4.554  -1.250   0.224
   48    H4*    U   5           H4*        U   5   5.169  -2.658  -1.748
   49    H3*    U   5           H3*        U   5   3.500  -0.153  -2.133
   50    H2*    U   5          1H2*        U   5   3.600  -0.457  -4.458
   51   2HO*    U   5          2HO*        U   5   5.688  -2.331  -3.913
   52    H1*    U   5           H1*        U   5   3.316  -3.209  -4.440
   53    H3     U   5           H3         U   5  -0.436  -1.608  -6.431
   54    H5     U   5           H5         U   5  -0.986  -0.741  -2.346
   55    H6     U   5           H6         U   5   1.289  -1.478  -1.947
   56   1H5*    C   6          1H5*        C   6   6.368  -0.217  -5.026
   57   2H5*    C   6          2H5*        C   6   7.415   1.211  -4.897
   58    H4*    C   6           H4*        C   6   6.877   1.012  -7.214
   59    H3*    C   6           H3*        C   6   5.176   3.067  -5.769
   60    H2*    C   6          1H2*        C   6   4.144   3.634  -7.797
   61   2HO*    C   6          2HO*        C   6   5.329   3.679  -9.540
   62    H1*    C   6           H1*        C   6   3.963   1.061  -8.803
   63   1H4     C   6          1H4         C   6  -1.146   2.325  -4.751
   64   2H4     C   6          2H4         C   6  -1.787   2.284  -6.378
   65    H5     C   6           H5         C   6   1.198   2.072  -4.251
   66    H6     C   6           H6         C   6   3.430   1.734  -5.201
   67   1H5*  SRA   7          1H5*      SRA   7   6.651   4.971  -8.800
   68   2H5*  SRA   7          2H5*      SRA   7   7.328   6.592  -8.566
   69    H4*  SRA   7           H4*      SRA   7   5.375   6.340 -10.229
   70    H3*  SRA   7           H3*      SRA   7   6.169   8.478  -8.739
   71   1H2*  SRA   7          1H2*      SRA   7   4.825   8.164  -6.866
   72   *HO2  SRA   7          2HO*      SRA   7   4.101  10.109  -8.320
   73    H1*  SRA   7           H1*      SRA   7   2.408   7.363  -8.455
   74    H8   SRA   7           H8       SRA   7   4.836   6.133  -5.696
   75    H2   SRA   7           H2       SRA   7  -1.512   6.467  -6.406
   76   1HN6  SRA   7          1H6       SRA   7  -0.217   4.798  -2.440
   77   2HN6  SRA   7          2H6       SRA   7   1.533   4.784  -2.444
   78   1H5*    C   8          1H5*        C   8   5.142   6.516 -13.079
   79   2H5*    C   8          2H5*        C   8   4.168   6.884 -11.642
   80    H4*    C   8           H4*        C   8   3.334   7.205 -14.548
   81    H3*    C   8           H3*        C   8   2.100   8.181 -11.955
   82    H2*    C   8          1H2*        C   8  -0.042   7.701 -12.792
   83   2HO*    C   8          2HO*        C   8  -0.130   8.381 -14.844
   84    H1*    C   8           H1*        C   8   0.585   5.293 -13.952
   85   1H4     C   8          1H4         C   8  -0.176   4.146  -7.484
   86   2H4     C   8          2H4         C   8  -1.810   4.410  -8.048
   87    H5     C   8           H5         C   8   1.765   4.478  -8.866
   88    H6     C   8           H6         C   8   2.562   5.151 -11.082
   89   1H5*    C   9          1H5*        C   9   0.909  10.809 -15.053
   90   2H5*    C   9          2H5*        C   9   0.887  12.573 -14.845
   91    H4*    C   9           H4*        C   9  -1.357  11.944 -15.390
   92    H3*    C   9           H3*        C   9  -0.913  12.405 -12.425
   93    H2*    C   9          1H2*        C   9  -3.191  12.015 -12.016
   94   2HO*    C   9          2HO*        C   9  -3.531  12.250 -14.844
   95    H1*    C   9           H1*        C   9  -3.479   9.893 -13.749
   96   1H4     C   9          1H4         C   9  -0.779   7.632  -8.135
   97   2H4     C   9          2H4         C   9  -2.507   7.443  -7.935
   98    H5     C   9           H5         C   9   0.218   8.725 -10.031
   99    H6     C   9           H6         C   9  -0.221   9.868 -12.152
  100   1H5*  SRA  10          1H5*      SRA  10  -3.880  16.206 -11.587
  101   2H5*  SRA  10          2H5*      SRA  10  -3.925  14.867 -12.753
  102    H4*  SRA  10           H4*      SRA  10  -5.568  14.415 -11.034
  103    H3*  SRA  10           H3*      SRA  10  -3.273  15.067  -9.162
  104   1H2*  SRA  10          1H2*      SRA  10  -4.124  13.533  -7.592
  105   *HO2  SRA  10          2HO*      SRA  10  -6.236  12.518  -8.034
  106    H1*  SRA  10           H1*      SRA  10  -4.804  11.566  -9.381
  107    H8   SRA  10           H8       SRA  10  -1.503  12.911 -10.490
  108    H2   SRA  10           H2       SRA  10  -3.271   9.497  -5.379
  109   1HN6  SRA  10          1H6       SRA  10   1.164   9.528  -6.088
  110   2HN6  SRA  10          2H6       SRA  10   1.442  10.500  -7.516
  111   1H5*    U  11          1H5*        U  11  -6.525  14.737  -7.183
  112   2H5*    U  11          2H5*        U  11  -7.130  16.110  -6.237
  113    H4*    U  11           H4*        U  11  -7.305  14.033  -4.946
  114    H3*    U  11           H3*        U  11  -6.279  16.363  -3.978
  115    H2*    U  11          1H2*        U  11  -4.016  15.947  -4.288
  116   2HO*    U  11          2HO*        U  11  -4.225  16.216  -2.044
  117    H1*    U  11           H1*        U  11  -4.210  13.080  -3.405
  118    H3     U  11           H3         U  11  -0.073  12.231  -4.898
  119    H5     U  11           H5         U  11  -1.368  15.326  -7.449
  120    H6     U  11           H6         U  11  -3.482  15.309  -6.294
  121   1H5*    U  12          1H5*        U  12  -7.925  15.757   1.113
  122   2H5*    U  12          2H5*        U  12  -6.204  15.782   1.549
  123    H4*    U  12           H4*        U  12  -7.883  13.513   0.509
  124    H3*    U  12           H3*        U  12  -6.819  14.031   2.960
  125    H2*    U  12          1H2*        U  12  -4.559  14.148   2.379
  126   2HO*    U  12          2HO*        U  12  -5.226  11.972   3.602
  127    H1*    U  12           H1*        U  12  -4.699  11.819   0.491
  128    H3     U  12           H3         U  12  -0.794  12.787  -1.453
  129    H5     U  12           H5         U  12  -1.994  16.525   0.078
  130    H6     U  12           H6         U  12  -4.030  15.475   0.874
  131   1H5*  SRA  13          1H5*      SRA  13 -10.974  10.369   2.690
  132   2H5*  SRA  13          2H5*      SRA  13  -9.332  10.017   2.116
  133    H4*  SRA  13           H4*      SRA  13 -11.397  11.855   0.858
  134    H3*  SRA  13           H3*      SRA  13 -10.054   9.251   0.169
  135   1H2*  SRA  13          1H2*      SRA  13  -9.760   9.810  -2.063
  136   *HO2  SRA  13          2HO*      SRA  13 -12.006  10.557  -2.255
  137    H1*  SRA  13           H1*      SRA  13  -9.260  12.517  -1.791
  138    H8   SRA  13           H8       SRA  13  -7.292  10.587   0.769
  139    H2   SRA  13           H2       SRA  13  -6.741  11.258  -5.570
  140   1HN6  SRA  13          1H6       SRA  13  -3.125   9.442  -3.614
  141   2HN6  SRA  13          2H6       SRA  13  -3.470   9.345  -1.902
  142   1H5*    G  14          1H5*        G  14 -11.144   6.292  -2.359
  143   2H5*    G  14          2H5*        G  14 -10.416   7.760  -1.656
  144    H4*    G  14           H4*        G  14 -12.118   8.510  -3.853
  145    H3*    G  14           H3*        G  14 -10.362   6.086  -4.345
  146    H2*    G  14          1H2*        G  14  -9.756   6.943  -6.443
  147   2HO*    G  14          2HO*        G  14 -10.876   8.716  -7.386
  148    H1*    G  14           H1*        G  14  -9.530   9.590  -5.675
  149    H8     G  14           H8         G  14  -7.958   7.403  -3.056
  150    H1     G  14           H1         G  14  -4.224   8.117  -8.172
  151   1H2     G  14          1H2         G  14  -7.048   9.513  -9.661
  152   2H2     G  14          2H2         G  14  -5.366   9.060  -9.821
  153   1H5*    G  15          1H5*        G  15 -12.542   3.686  -8.579
  154   2H5*    G  15          2H5*        G  15 -10.934   3.687  -7.805
  155    H4*    G  15           H4*        G  15 -11.970   5.282 -10.186
  156    H3*    G  15           H3*        G  15  -9.735   3.304  -9.644
  157    H2*    G  15          1H2*        G  15  -8.432   4.309 -11.322
  158   2HO*    G  15          2HO*        G  15 -10.908   5.417 -12.147
  159    H1*    G  15           H1*        G  15  -9.026   6.910 -10.671
  160    H8     G  15           H8         G  15  -8.602   5.301  -7.383
  161    H1     G  15           H1         G  15  -3.026   5.696 -10.441
  162   1H2     G  15          1H2         G  15  -4.963   6.473 -13.234
  163   2H2     G  15          2H2         G  15  -3.363   6.220 -12.573
  164   1H5*    G  16          1H5*        G  16  -9.536   3.298 -13.433
  165   2H5*    G  16          2H5*        G  16  -9.778   1.700 -14.187
  166    H4*    G  16           H4*        G  16  -7.698   2.623 -14.994
  167    H3*    G  16           H3*        G  16  -7.305   0.578 -12.779
  168    H2*    G  16          1H2*        G  16  -4.978   0.725 -13.144
  169   2HO*    G  16          2HO*        G  16  -4.252   1.080 -15.093
  170    H1*    G  16           H1*        G  16  -4.909   3.462 -13.373
  171    H8     G  16           H8         G  16  -7.314   2.589 -10.630
  172    H1     G  16           H1         G  16  -1.240   1.930  -8.826
  173   1H2     G  16          1H2         G  16  -0.512   2.317 -12.213
  174   2H2     G  16          2H2         G  16   0.097   2.063 -10.592
  175   1H5*  SRA  17          1H5*      SRA  17  -5.162  -0.770 -16.144
  176   2H5*  SRA  17          2H5*      SRA  17  -4.827  -2.513 -16.169
  177    H4*  SRA  17           H4*      SRA  17  -2.783  -0.999 -15.982
  178    H3*  SRA  17           H3*      SRA  17  -3.441  -3.126 -13.917
  179   1H2*  SRA  17          1H2*      SRA  17  -1.422  -2.651 -12.813
  180   *HO2  SRA  17          2HO*      SRA  17  -0.720  -1.273 -15.209
  181    H1*  SRA  17           H1*      SRA  17  -1.542   0.092 -13.084
  182    H8   SRA  17           H8       SRA  17  -4.951  -1.199 -12.164
  183    H2   SRA  17           H2       SRA  17   0.530  -0.650  -8.904
  184   1HN6  SRA  17          1H6       SRA  17  -3.056  -1.431  -6.310
  185   2HN6  SRA  17          2H6       SRA  17  -4.438  -1.547  -7.377
  186   1H5*    U  18          1H5*        U  18   0.464  -3.692 -15.244
  187   2H5*    U  18          2H5*        U  18   1.034  -5.373 -15.264
  188    H4*    U  18           H4*        U  18   2.419  -3.899 -13.797
  189    H3*    U  18           H3*        U  18   0.813  -6.171 -12.587
  190    H2*    U  18          1H2*        U  18   1.739  -5.702 -10.483
  191   2HO*    U  18          2HO*        U  18   3.491  -4.066 -10.367
  192    H1*    U  18           H1*        U  18   1.672  -2.948 -10.694
  193    H3     U  18           H3         U  18  -1.282  -3.974  -7.406
  194    H5     U  18           H5         U  18  -3.260  -5.097 -10.954
  195    H6     U  18           H6         U  18  -1.209  -4.641 -12.165
  196   1H5*    C  19          1H5*        C  19   4.618  -6.529 -11.070
  197   2H5*    C  19          2H5*        C  19   5.303  -8.145 -11.343
  198    H4*    C  19           H4*        C  19   5.645  -7.667  -9.025
  199    H3*    C  19           H3*        C  19   3.230  -9.446  -9.512
  200    H2*    C  19          1H2*        C  19   2.977  -9.666  -7.177
  201   2HO*    C  19          2HO*        C  19   4.592  -8.778  -5.741
  202    H1*    C  19           H1*        C  19   3.409  -7.023  -6.591
  203   1H4     C  19          1H4         C  19  -2.799  -7.736  -8.818
  204   2H4     C  19          2H4         C  19  -2.907  -7.727  -7.072
  205    H5     C  19           H5         C  19  -0.709  -7.687 -10.013
  206    H6     C  19           H6         C  19   1.729  -7.614  -9.793
  207   1H5*    U  20          1H5*        U  20   5.814 -11.539  -6.707
  208   2H5*    U  20          2H5*        U  20   5.523 -13.288  -6.771
  209    H4*    U  20           H4*        U  20   5.043 -12.175  -4.531
  210    H3*    U  20           H3*        U  20   2.921 -13.714  -6.066
  211    H2*    U  20          1H2*        U  20   1.456 -13.436  -4.251
  212   2HO*    U  20          2HO*        U  20   3.590 -12.368  -2.690
  213    H1*    U  20           H1*        U  20   2.164 -10.827  -3.670
  214    H3     U  20           H3         U  20  -2.149 -10.688  -5.097
  215    H5     U  20           H5         U  20   0.095 -11.234  -8.620
  216    H6     U  20           H6         U  20   2.067 -11.542  -7.241
  217   1H5*    C  21          1H5*        C  21   3.182 -15.276  -2.118
  218   2H5*    C  21          2H5*        C  21   3.045 -17.046  -2.090
  219    H4*    C  21           H4*        C  21   1.402 -16.038  -0.564
  220    H3*    C  21           H3*        C  21   0.366 -17.346  -3.099
  221    H2*    C  21          1H2*        C  21  -1.841 -16.923  -2.426
  222   2HO*    C  21          2HO*        C  21  -1.568 -17.599  -0.231
  223    H1*    C  21           H1*        C  21  -1.406 -14.402  -1.383
  224   1H4     C  21          1H4         C  21  -2.187 -13.943  -7.957
  225   2H4     C  21          2H4         C  21  -3.705 -13.447  -7.244
  226    H5     C  21           H5         C  21  -0.328 -14.769  -6.666
  227    H6     C  21           H6         C  21   0.474 -15.303  -4.414
  228    H3T    C  21           H3T        C  21   0.580 -18.012  -0.330
  Start of MODEL    7
    1   1H5*    G   1          1H5*        G   1 -13.519  -0.782  -9.200
    2   2H5*    G   1          2H5*        G   1 -12.608   0.052  -7.913
    3    H4*    G   1           H4*        G   1 -14.233  -1.693  -7.099
    4    H3*    G   1           H3*        G   1 -11.251  -2.051  -6.668
    5    H2*    G   1          1H2*        G   1 -11.666  -4.012  -5.437
    6   2HO*    G   1          2HO*        G   1 -13.800  -4.595  -4.800
    7    H1*    G   1           H1*        G   1 -13.604  -5.035  -7.090
    8    H8     G   1           H8         G   1 -11.110  -3.675  -9.443
    9    H1     G   1           H1         G   1  -8.822  -8.824  -6.458
   10   1H2     G   1          1H2         G   1 -11.549  -8.422  -4.322
   11   2H2     G   1          2H2         G   1 -10.120  -9.343  -4.734
   12    H5T    G   1           H5T        G   1 -11.641  -1.179 -10.020
   13   1H5*    G   2          1H5*        G   2 -13.012  -2.934  -2.922
   14   2H5*    G   2          2H5*        G   2 -12.471  -1.649  -1.813
   15    H4*    G   2           H4*        G   2 -12.319  -3.687  -0.589
   16    H3*    G   2           H3*        G   2  -9.644  -2.959  -1.830
   17    H2*    G   2          1H2*        G   2  -8.674  -4.827  -0.769
   18   2HO*    G   2          2HO*        G   2  -9.572  -5.848   0.944
   19    H1*    G   2           H1*        G   2 -10.723  -6.576  -1.293
   20    H8     G   2           H8         G   2 -10.171  -4.363  -4.286
   21    H1     G   2           H1         G   2  -5.820  -8.997  -3.860
   22   1H2     G   2          1H2         G   2  -7.140  -9.525  -0.677
   23   2H2     G   2          2H2         G   2  -5.966  -9.997  -1.885
   24   1H5*    G   3          1H5*        G   3  -8.479  -4.133   1.820
   25   2H5*    G   3          2H5*        G   3  -7.502  -2.863   2.600
   26    H4*    G   3           H4*        G   3  -6.289  -4.975   2.631
   27    H3*    G   3           H3*        G   3  -5.317  -3.008   0.526
   28    H2*    G   3          1H2*        G   3  -3.538  -4.482   0.050
   29   2HO*    G   3          2HO*        G   3  -2.979  -5.050   2.194
   30    H1*    G   3           H1*        G   3  -5.051  -6.778   0.121
   31    H8     G   3           H8         G   3  -7.040  -4.096  -1.598
   32    H1     G   3           H1         G   3  -2.514  -6.554  -5.344
   33   1H2     G   3          1H2         G   3  -1.324  -8.031  -2.422
   34   2H2     G   3          2H2         G   3  -1.127  -7.801  -4.145
   35   1H5*  SRA   4          1H5*      SRA   4  -1.776  -3.648   2.919
   36   2H5*  SRA   4          2H5*      SRA   4  -0.859  -2.131   3.007
   37    H4*  SRA   4           H4*      SRA   4   0.456  -4.006   2.004
   38    H3*  SRA   4           H3*      SRA   4  -0.244  -1.568   0.342
   39   1H2*  SRA   4          1H2*      SRA   4   1.002  -2.423  -1.449
   40   *HO2  SRA   4          2HO*      SRA   4   2.015  -4.477   0.251
   41    H1*  SRA   4           H1*      SRA   4   0.235  -5.058  -1.176
   42    H8   SRA   4           H8       SRA   4  -2.733  -2.772  -0.718
   43    H2   SRA   4           H2       SRA   4   0.697  -4.538  -5.824
   44   1HN6  SRA   4          1H6       SRA   4  -3.174  -2.504  -6.853
   45   2HN6  SRA   4          2H6       SRA   4  -3.958  -2.109  -5.340
   46   1H5*    U   5          1H5*        U   5   4.266  -1.889   0.100
   47   2H5*    U   5          2H5*        U   5   4.841  -0.212   0.033
   48    H4*    U   5           H4*        U   5   5.615  -1.639  -1.896
   49    H3*    U   5           H3*        U   5   3.871   0.804  -2.343
   50    H2*    U   5          1H2*        U   5   4.040   0.500  -4.662
   51   2HO*    U   5          2HO*        U   5   6.169  -1.311  -4.067
   52    H1*    U   5           H1*        U   5   3.840  -2.255  -4.654
   53    H3     U   5           H3         U   5   0.096  -0.689  -6.705
   54    H5     U   5           H5         U   5  -0.584   0.020  -2.610
   55    H6     U   5           H6         U   5   1.705  -0.655  -2.178
   56   1H5*    C   6          1H5*        C   6   6.676   0.915  -5.317
   57   2H5*    C   6          2H5*        C   6   7.600   2.426  -5.186
   58    H4*    C   6           H4*        C   6   6.953   2.201  -7.491
   59    H3*    C   6           H3*        C   6   5.269   4.164  -5.904
   60    H2*    C   6          1H2*        C   6   4.079   4.721  -7.849
   61   2HO*    C   6          2HO*        C   6   6.311   4.496  -9.068
   62    H1*    C   6           H1*        C   6   3.940   2.165  -8.896
   63   1H4     C   6          1H4         C   6  -0.957   3.001  -4.501
   64   2H4     C   6          2H4         C   6  -1.688   3.084  -6.088
   65    H5     C   6           H5         C   6   1.419   2.784  -4.152
   66    H6     C   6           H6         C   6   3.601   2.597  -5.250
   67   1H5*  SRA   7          1H5*      SRA   7   6.519   6.252  -8.958
   68   2H5*  SRA   7          2H5*      SRA   7   7.020   7.931  -8.687
   69    H4*  SRA   7           H4*      SRA   7   4.980   7.508 -10.219
   70    H3*  SRA   7           H3*      SRA   7   5.659   9.667  -8.707
   71   1H2*  SRA   7          1H2*      SRA   7   4.517   9.142  -6.748
   72   *HO2  SRA   7          2HO*      SRA   7   3.324  10.947  -8.249
   73    H1*  SRA   7           H1*      SRA   7   2.079   8.130  -8.169
   74    H8   SRA   7           H8       SRA   7   4.842   7.147  -5.636
   75    H2   SRA   7           H2       SRA   7  -1.521   6.568  -5.939
   76   1HN6  SRA   7          1H6       SRA   7   0.264   4.974  -2.138
   77   2HN6  SRA   7          2H6       SRA   7   1.993   5.216  -2.249
   78   1H5*    C   8          1H5*        C   8   3.746   7.979 -11.711
   79   2H5*    C   8          2H5*        C   8   4.654   7.967 -13.237
   80    H4*    C   8           H4*        C   8   2.709   8.325 -14.533
   81    H3*    C   8           H3*        C   8   1.526   9.344 -11.931
   82    H2*    C   8          1H2*        C   8  -0.611   8.696 -12.630
   83   2HO*    C   8          2HO*        C   8   0.461   8.267 -15.244
   84    H1*    C   8           H1*        C   8   0.111   6.318 -13.835
   85   1H4     C   8          1H4         C   8  -0.531   4.939  -7.424
   86   2H4     C   8          2H4         C   8  -2.181   5.241  -7.925
   87    H5     C   8           H5         C   8   1.374   5.337  -8.842
   88    H6     C   8           H6         C   8   2.110   6.130 -11.041
   89   1H5*    C   9          1H5*        C   9  -1.130  14.057 -13.663
   90   2H5*    C   9          2H5*        C   9  -0.797  13.105 -12.203
   91    H4*    C   9           H4*        C   9  -2.305  12.175 -14.682
   92    H3*    C   9           H3*        C   9  -3.055  12.874 -11.828
   93    H2*    C   9          1H2*        C   9  -4.726  11.228 -11.849
   94   2HO*    C   9          2HO*        C   9  -5.841  11.090 -13.636
   95    H1*    C   9           H1*        C   9  -3.300   9.320 -13.262
   96   1H4     C   9          1H4         C   9  -1.442   8.641  -6.973
   97   2H4     C   9          2H4         C   9  -3.048   7.949  -7.003
   98    H5     C   9           H5         C   9  -0.481   9.824  -8.836
   99    H6     C   9           H6         C   9  -0.837  10.576 -11.139
  100   1H5*  SRA  10          1H5*      SRA  10  -6.631  13.077 -12.923
  101   2H5*  SRA  10          2H5*      SRA  10  -7.523  14.495 -12.335
  102    H4*  SRA  10           H4*      SRA  10  -8.389  12.492 -11.238
  103    H3*  SRA  10           H3*      SRA  10  -6.704  14.368  -9.551
  104   1H2*  SRA  10          1H2*      SRA  10  -7.065  13.022  -7.662
  105   *HO2  SRA  10          2HO*      SRA  10  -9.056  11.629  -9.173
  106    H1*  SRA  10           H1*      SRA  10  -6.839  10.585  -8.931
  107    H8   SRA  10           H8       SRA  10  -4.184  12.903 -10.230
  108    H2   SRA  10           H2       SRA  10  -4.954   9.837  -4.671
  109   1HN6  SRA  10          1H6       SRA  10  -0.811  11.440  -5.299
  110   2HN6  SRA  10          2H6       SRA  10  -0.799  12.228  -6.861
  111   1H5*    U  11          1H5*        U  11  -8.783  13.961  -6.640
  112   2H5*    U  11          2H5*        U  11 -10.449  13.355  -6.636
  113    H4*    U  11           H4*        U  11 -11.045  14.616  -4.823
  114    H3*    U  11           H3*        U  11 -10.241  16.757  -6.308
  115    H2*    U  11          1H2*        U  11  -7.952  16.663  -5.930
  116   2HO*    U  11          2HO*        U  11  -7.543  18.013  -3.929
  117    H1*    U  11           H1*        U  11  -8.212  15.979  -3.022
  118    H3     U  11           H3         U  11  -3.922  14.713  -2.747
  119    H5     U  11           H5         U  11  -4.796  14.135  -6.828
  120    H6     U  11           H6         U  11  -7.058  14.849  -6.381
  121   1H5*    U  12          1H5*        U  12 -14.644  15.803  -2.679
  122   2H5*    U  12          2H5*        U  12 -13.332  16.905  -2.215
  123    H4*    U  12           H4*        U  12 -13.236  13.863  -2.267
  124    H3*    U  12           H3*        U  12 -14.213  15.444  -0.274
  125    H2*    U  12          1H2*        U  12 -12.358  16.840   0.011
  126   2HO*    U  12          2HO*        U  12 -12.748  15.447   1.973
  127    H1*    U  12           H1*        U  12 -10.398  14.570  -0.213
  128    H3     U  12           H3         U  12  -6.912  17.348  -0.427
  129    H5     U  12           H5         U  12  -9.988  19.632  -2.181
  130    H6     U  12           H6         U  12 -11.491  17.763  -1.825
  131   1H5*  SRA  13          1H5*      SRA  13 -13.092   9.833   0.788
  132   2H5*  SRA  13          2H5*      SRA  13 -12.298  11.398   0.518
  133    H4*  SRA  13           H4*      SRA  13 -14.598  10.737  -1.274
  134    H3*  SRA  13           H3*      SRA  13 -12.106   9.100  -1.080
  135   1H2*  SRA  13          1H2*      SRA  13 -11.448   9.360  -3.264
  136   *HO2  SRA  13          2HO*      SRA  13 -12.840   9.416  -4.910
  137    H1*  SRA  13           H1*      SRA  13 -12.511  11.863  -3.860
  138    H8   SRA  13           H8       SRA  13 -10.608  12.327  -0.734
  139    H2   SRA  13           H2       SRA  13  -8.724  10.744  -6.637
  140   1HN6  SRA  13          1H6       SRA  13  -5.375  12.105  -3.969
  141   2HN6  SRA  13          2H6       SRA  13  -6.086  12.486  -2.416
  142   1H5*    G  14          1H5*        G  14 -12.607   4.865  -2.580
  143   2H5*    G  14          2H5*        G  14 -10.878   5.277  -2.443
  144    H4*    G  14           H4*        G  14 -13.010   6.433  -4.300
  145    H3*    G  14           H3*        G  14 -10.442   4.847  -4.629
  146    H2*    G  14          1H2*        G  14 -10.100   5.885  -6.722
  147   2HO*    G  14          2HO*        G  14 -12.389   7.440  -6.753
  148    H1*    G  14           H1*        G  14 -10.759   8.421  -5.924
  149    H8     G  14           H8         G  14  -8.900   7.126  -3.022
  150    H1     G  14           H1         G  14  -4.978   7.974  -7.976
  151   1H2     G  14          1H2         G  14  -7.907   8.317  -9.842
  152   2H2     G  14          2H2         G  14  -6.158   8.301  -9.831
  153   1H5*    G  15          1H5*        G  15 -12.961   3.947  -8.164
  154   2H5*    G  15          2H5*        G  15 -12.621   2.309  -8.779
  155    H4*    G  15           H4*        G  15 -12.306   4.256 -10.410
  156    H3*    G  15           H3*        G  15 -10.056   2.357  -9.683
  157    H2*    G  15          1H2*        G  15  -8.636   3.431 -11.208
  158   2HO*    G  15          2HO*        G  15 -10.968   4.739 -12.228
  159    H1*    G  15           H1*        G  15  -9.463   6.011 -10.673
  160    H8     G  15           H8         G  15  -9.109   4.318  -7.376
  161    H1     G  15           H1         G  15  -3.444   5.679  -9.957
  162   1H2     G  15          1H2         G  15  -5.262   6.257 -12.876
  163   2H2     G  15          2H2         G  15  -3.697   6.223 -12.094
  164   1H5*    G  16          1H5*        G  16  -8.831   0.139 -14.421
  165   2H5*    G  16          2H5*        G  16  -8.101  -0.104 -12.812
  166    H4*    G  16           H4*        G  16  -7.414   1.824 -15.042
  167    H3*    G  16           H3*        G  16  -5.953  -0.069 -13.176
  168    H2*    G  16          1H2*        G  16  -4.001   1.223 -13.381
  169   2HO*    G  16          2HO*        G  16  -3.770   1.718 -15.481
  170    H1*    G  16           H1*        G  16  -5.214   3.685 -13.265
  171    H8     G  16           H8         G  16  -7.020   1.946 -10.623
  172    H1     G  16           H1         G  16  -0.930   2.816  -8.994
  173   1H2     G  16          1H2         G  16  -0.434   3.480 -12.376
  174   2H2     G  16          2H2         G  16   0.272   3.339 -10.781
  175   1H5*  SRA  17          1H5*      SRA  17  -3.248  -0.124 -16.550
  176   2H5*  SRA  17          2H5*      SRA  17  -2.792  -1.818 -16.828
  177    H4*  SRA  17           H4*      SRA  17  -0.799  -0.415 -16.419
  178    H3*  SRA  17           H3*      SRA  17  -1.584  -2.474 -14.336
  179   1H2*  SRA  17          1H2*      SRA  17   0.334  -1.948 -13.082
  180   *HO2  SRA  17          2HO*      SRA  17   1.283  -0.260 -15.170
  181    H1*  SRA  17           H1*      SRA  17   0.203   0.779 -13.412
  182    H8   SRA  17           H8       SRA  17  -3.267  -0.576 -12.861
  183    H2   SRA  17           H2       SRA  17   1.783   0.206  -9.012
  184   1HN6  SRA  17          1H6       SRA  17  -2.057  -0.604  -6.828
  185   2HN6  SRA  17          2H6       SRA  17  -3.303  -0.785  -8.042
  186   1H5*    U  18          1H5*        U  18   2.395  -3.082 -14.678
  187   2H5*    U  18          2H5*        U  18   2.771  -4.804 -14.894
  188    H4*    U  18           H4*        U  18   3.975  -3.976 -12.946
  189    H3*    U  18           H3*        U  18   1.588  -5.766 -12.406
  190    H2*    U  18          1H2*        U  18   2.029  -5.688 -10.104
  191   2HO*    U  18          2HO*        U  18   4.034  -4.708  -9.339
  192    H1*    U  18           H1*        U  18   2.722  -3.018  -9.981
  193    H3     U  18           H3         U  18  -1.178  -3.135  -7.706
  194    H5     U  18           H5         U  18  -2.334  -3.861 -11.694
  195    H6     U  18           H6         U  18   0.015  -3.944 -12.292
  196   1H5*    C  19          1H5*        C  19   3.594 -10.547 -11.117
  197   2H5*    C  19          2H5*        C  19   1.966  -9.860 -10.941
  198    H4*    C  19           H4*        C  19   4.071 -10.353  -8.870
  199    H3*    C  19           H3*        C  19   1.049 -10.476  -9.104
  200    H2*    C  19          1H2*        C  19   0.859 -10.285  -6.768
  201   2HO*    C  19          2HO*        C  19   3.694 -10.553  -6.549
  202    H1*    C  19           H1*        C  19   2.781  -8.350  -6.444
  203   1H4     C  19          1H4         C  19  -2.758  -5.413  -8.595
  204   2H4     C  19          2H4         C  19  -2.929  -5.490  -6.856
  205    H5     C  19           H5         C  19  -0.926  -6.422  -9.785
  206    H6     C  19           H6         C  19   1.124  -7.741  -9.571
  207   1H5*    U  20          1H5*        U  20   1.694 -12.822  -5.890
  208   2H5*    U  20          2H5*        U  20   0.981 -14.429  -6.132
  209    H4*    U  20           H4*        U  20   0.153 -13.565  -4.031
  210    H3*    U  20           H3*        U  20  -1.821 -13.460  -6.332
  211    H2*    U  20          1H2*        U  20  -3.471 -12.639  -4.885
  212   2HO*    U  20          2HO*        U  20  -1.729 -13.376  -2.739
  213    H1*    U  20           H1*        U  20  -1.835 -10.948  -3.436
  214    H3     U  20           H3         U  20  -4.667  -8.221  -5.700
  215    H5     U  20           H5         U  20  -2.054  -9.669  -8.672
  216    H6     U  20           H6         U  20  -1.087 -11.147  -7.011
  217   1H5*    C  21          1H5*        C  21  -3.706 -15.165  -2.975
  218   2H5*    C  21          2H5*        C  21  -4.582 -16.650  -3.397
  219    H4*    C  21           H4*        C  21  -6.086 -15.243  -2.131
  220    H3*    C  21           H3*        C  21  -6.601 -15.303  -5.122
  221    H2*    C  21          1H2*        C  21  -8.488 -13.941  -4.817
  222   2HO*    C  21          2HO*        C  21  -9.223 -15.163  -2.923
  223    H1*    C  21           H1*        C  21  -7.402 -12.285  -2.883
  224   1H4     C  21          1H4         C  21  -5.626 -10.166  -8.917
  225   2H4     C  21          2H4         C  21  -6.839  -9.049  -8.332
  226    H5     C  21           H5         C  21  -4.947 -12.129  -7.706
  227    H6     C  21           H6         C  21  -5.284 -13.455  -5.675
  228    H3T    C  21           H3T        C  21  -6.885 -17.128  -3.495
  Start of MODEL    8
    1   1H5*    G   1          1H5*        G   1 -14.594  -7.857  -8.110
    2   2H5*    G   1          2H5*        G   1 -14.339  -6.373  -7.154
    3    H4*    G   1           H4*        G   1 -14.718  -8.293  -5.683
    4    H3*    G   1           H3*        G   1 -11.864  -7.281  -5.853
    5    H2*    G   1          1H2*        G   1 -11.207  -8.849  -4.233
    6   2HO*    G   1          2HO*        G   1 -12.567  -9.745  -2.805
    7    H1*    G   1           H1*        G   1 -12.685 -10.959  -5.192
    8    H8     G   1           H8         G   1 -11.380  -9.556  -8.300
    9    H1     G   1           H1         G   1  -6.618 -11.992  -4.835
   10   1H2     G   1          1H2         G   1  -8.934 -12.023  -2.229
   11   2H2     G   1          2H2         G   1  -7.303 -12.371  -2.757
   12    H5T    G   1           H5T        G   1 -12.656  -7.674  -8.890
   13   1H5*    G   2          1H5*        G   2 -12.704  -8.005  -1.680
   14   2H5*    G   2          2H5*        G   2 -12.640  -6.381  -0.947
   15    H4*    G   2           H4*        G   2 -11.528  -7.933   0.534
   16    H3*    G   2           H3*        G   2  -9.627  -6.282  -1.162
   17    H2*    G   2          1H2*        G   2  -7.800  -7.258  -0.035
   18   2HO*    G   2          2HO*        G   2  -7.974  -8.289   1.892
   19    H1*    G   2           H1*        G   2  -8.755  -9.823  -0.065
   20    H8     G   2           H8         G   2  -9.650  -8.152  -3.312
   21    H1     G   2           H1         G   2  -3.548  -9.965  -3.132
   22   1H2     G   2          1H2         G   2  -4.131 -10.517   0.263
   23   2H2     G   2          2H2         G   2  -2.992 -10.560  -1.065
   24   1H5*    G   3          1H5*        G   3  -7.938  -6.221   2.418
   25   2H5*    G   3          2H5*        G   3  -7.398  -4.597   2.920
   26    H4*    G   3           H4*        G   3  -5.561  -6.261   2.946
   27    H3*    G   3           H3*        G   3  -5.475  -4.126   0.788
   28    H2*    G   3          1H2*        G   3  -3.357  -4.915   0.143
   29   2HO*    G   3          2HO*        G   3  -2.262  -5.227   2.016
   30    H1*    G   3           H1*        G   3  -3.941  -7.602   0.400
   31    H8     G   3           H8         G   3  -6.849  -5.954  -1.276
   32    H1     G   3           H1         G   3  -1.896  -6.692  -5.210
   33   1H2     G   3          1H2         G   3  -0.103  -7.444  -2.319
   34   2H2     G   3          2H2         G   3  -0.084  -7.250  -4.058
   35   1H5*  SRA   4          1H5*      SRA   4  -1.888  -3.374   3.260
   36   2H5*  SRA   4          2H5*      SRA   4  -1.280  -1.734   2.962
   37    H4*  SRA   4           H4*      SRA   4   0.213  -3.696   2.206
   38    H3*  SRA   4           H3*      SRA   4  -0.667  -1.419   0.403
   39   1H2*  SRA   4          1H2*      SRA   4   0.650  -2.297  -1.331
   40   *HO2  SRA   4          2HO*      SRA   4   2.247  -3.853  -0.980
   41    H1*  SRA   4           H1*      SRA   4   0.090  -4.965  -0.860
   42    H8   SRA   4           H8       SRA   4  -3.099  -3.003  -0.626
   43    H2   SRA   4           H2       SRA   4   0.669  -4.610  -5.542
   44   1HN6  SRA   4          1H6       SRA   4  -3.408  -3.175  -6.770
   45   2HN6  SRA   4          2H6       SRA   4  -4.277  -2.801  -5.299
   46   1H5*    U   5          1H5*        U   5   3.441  -2.158   0.065
   47   2H5*    U   5          2H5*        U   5   4.400  -0.678   0.275
   48    H4*    U   5           H4*        U   5   5.235  -1.802  -1.691
   49    H3*    U   5           H3*        U   5   3.455   0.592  -2.237
   50    H2*    U   5          1H2*        U   5   3.798   0.342  -4.544
   51   2HO*    U   5          2HO*        U   5   5.874  -1.524  -3.917
   52    H1*    U   5           H1*        U   5   3.685  -2.416  -4.606
   53    H3     U   5           H3         U   5  -0.123  -1.380  -6.775
   54    H5     U   5           H5         U   5  -0.817   0.045  -2.874
   55    H6     U   5           H6         U   5   1.470  -0.540  -2.320
   56   1H5*    C   6          1H5*        C   6   6.373   1.013  -4.732
   57   2H5*    C   6          2H5*        C   6   7.361   2.465  -4.473
   58    H4*    C   6           H4*        C   6   6.898   2.558  -6.774
   59    H3*    C   6           H3*        C   6   4.823   4.138  -5.223
   60    H2*    C   6          1H2*        C   6   3.793   4.761  -7.235
   61   2HO*    C   6          2HO*        C   6   4.816   4.806  -9.149
   62    H1*    C   6           H1*        C   6   4.080   2.327  -8.517
   63   1H4     C   6          1H4         C   6  -1.331   2.384  -4.661
   64   2H4     C   6          2H4         C   6  -1.886   2.340  -6.320
   65    H5     C   6           H5         C   6   0.998   2.480  -4.051
   66    H6     C   6           H6         C   6   3.294   2.579  -4.898
   67   1H5*  SRA   7          1H5*      SRA   7   6.324   6.396  -8.103
   68   2H5*  SRA   7          2H5*      SRA   7   6.643   8.117  -7.817
   69    H4*  SRA   7           H4*      SRA   7   4.957   7.353  -9.700
   70    H3*  SRA   7           H3*      SRA   7   5.395   9.733  -8.455
   71   1H2*  SRA   7          1H2*      SRA   7   3.914   9.519  -6.675
   72   *HO2  SRA   7          2HO*      SRA   7   2.219  10.836  -7.107
   73    H1*  SRA   7           H1*      SRA   7   1.744   8.267  -8.328
   74    H8   SRA   7           H8       SRA   7   4.041   7.454  -5.323
   75    H2   SRA   7           H2       SRA   7  -2.269   7.658  -6.339
   76   1HN6  SRA   7          1H6       SRA   7  -1.151   6.431  -2.169
   77   2HN6  SRA   7          2H6       SRA   7   0.596   6.431  -2.091
   78   1H5*    C   8          1H5*        C   8   4.127   7.363 -11.366
   79   2H5*    C   8          2H5*        C   8   5.234   7.200 -12.742
   80    H4*    C   8           H4*        C   8   3.461   7.125 -14.302
   81    H3*    C   8           H3*        C   8   1.846   8.417 -12.083
   82    H2*    C   8          1H2*        C   8  -0.110   7.444 -12.937
   83   2HO*    C   8          2HO*        C   8   1.406   6.699 -15.243
   84    H1*    C   8           H1*        C   8   0.952   4.977 -13.493
   85   1H4     C   8          1H4         C   8  -0.298   5.020  -7.007
   86   2H4     C   8          2H4         C   8  -1.896   4.989  -7.720
   87    H5     C   8           H5         C   8   1.715   5.301  -8.298
   88    H6     C   8           H6         C   8   2.631   5.643 -10.544
   89   1H5*    C   9          1H5*        C   9   0.380   9.960 -15.740
   90   2H5*    C   9          2H5*        C   9  -0.054  11.678 -15.846
   91    H4*    C   9           H4*        C   9  -2.010  10.331 -16.399
   92    H3*    C   9           H3*        C   9  -2.026  11.710 -13.697
   93    H2*    C   9          1H2*        C   9  -4.193  10.913 -13.284
   94   2HO*    C   9          2HO*        C   9  -4.478  11.172 -15.902
   95    H1*    C   9           H1*        C   9  -3.839   8.392 -14.350
   96   1H4     C   9          1H4         C   9  -1.413   8.232  -8.209
   97   2H4     C   9          2H4         C   9  -3.118   7.882  -8.033
   98    H5     C   9           H5         C   9  -0.411   8.896 -10.290
   99    H6     C   9           H6         C   9  -0.820   9.348 -12.662
  100   1H5*  SRA  10          1H5*      SRA  10  -5.395  12.708 -14.742
  101   2H5*  SRA  10          2H5*      SRA  10  -5.955  14.354 -14.382
  102    H4*  SRA  10           H4*      SRA  10  -7.198  12.786 -12.992
  103    H3*  SRA  10           H3*      SRA  10  -5.071  14.445 -11.604
  104   1H2*  SRA  10          1H2*      SRA  10  -5.656  13.501  -9.534
  105   *HO2  SRA  10          2HO*      SRA  10  -8.037  13.628 -10.216
  106    H1*  SRA  10           H1*      SRA  10  -6.002  10.921 -10.427
  107    H8   SRA  10           H8       SRA  10  -2.984  12.466 -12.076
  108    H2   SRA  10           H2       SRA  10  -4.113  10.272  -6.175
  109   1HN6  SRA  10          1H6       SRA  10   0.236  10.948  -7.057
  110   2HN6  SRA  10          2H6       SRA  10   0.337  11.536  -8.701
  111   1H5*    U  11          1H5*        U  11  -7.256  14.756  -8.671
  112   2H5*    U  11          2H5*        U  11  -8.155  16.281  -8.785
  113    H4*    U  11           H4*        U  11  -7.382  16.028  -6.504
  114    H3*    U  11           H3*        U  11  -6.899  18.277  -7.965
  115    H2*    U  11          1H2*        U  11  -4.753  17.811  -8.709
  116   2HO*    U  11          2HO*        U  11  -3.305  18.967  -7.441
  117    H1*    U  11           H1*        U  11  -3.832  16.637  -6.108
  118    H3     U  11           H3         U  11  -0.120  15.154  -8.132
  119    H5     U  11           H5         U  11  -3.017  14.855 -11.177
  120    H6     U  11           H6         U  11  -4.656  15.694  -9.617
  121   1H5*    U  12          1H5*        U  12  -9.696  18.170  -2.957
  122   2H5*    U  12          2H5*        U  12  -7.947  18.449  -2.827
  123    H4*    U  12           H4*        U  12  -9.398  15.774  -2.778
  124    H3*    U  12           H3*        U  12  -8.915  17.450  -0.685
  125    H2*    U  12          1H2*        U  12  -6.607  17.705  -0.943
  126   2HO*    U  12          2HO*        U  12  -6.755  15.237   0.496
  127    H1*    U  12           H1*        U  12  -6.144  14.806  -1.573
  128    H3     U  12           H3         U  12  -1.857  16.161  -2.047
  129    H5     U  12           H5         U  12  -3.990  18.681  -4.665
  130    H6     U  12           H6         U  12  -6.046  17.711  -3.820
  131   1H5*  SRA  13          1H5*      SRA  13  -9.885  12.000   1.045
  132   2H5*  SRA  13          2H5*      SRA  13  -8.936  13.075  -0.001
  133    H4*  SRA  13           H4*      SRA  13 -11.839  12.428  -0.601
  134    H3*  SRA  13           H3*      SRA  13  -9.349  10.807  -1.124
  135   1H2*  SRA  13          1H2*      SRA  13  -9.936  10.388  -3.337
  136   *HO2  SRA  13          2HO*      SRA  13 -12.048  10.630  -4.110
  137    H1*  SRA  13           H1*      SRA  13 -11.066  12.830  -3.948
  138    H8   SRA  13           H8       SRA  13  -7.834  13.058  -1.943
  139    H2   SRA  13           H2       SRA  13  -9.194  12.057  -8.117
  140   1HN6  SRA  13          1H6       SRA  13  -4.848  12.876  -7.319
  141   2HN6  SRA  13          2H6       SRA  13  -4.688  13.126  -5.595
  142   1H5*    G  14          1H5*        G  14 -12.230   5.985  -2.655
  143   2H5*    G  14          2H5*        G  14 -10.528   6.504  -2.535
  144    H4*    G  14           H4*        G  14 -12.721   7.653  -4.336
  145    H3*    G  14           H3*        G  14 -10.327   5.842  -4.790
  146    H2*    G  14          1H2*        G  14 -10.060   6.783  -6.940
  147   2HO*    G  14          2HO*        G  14 -12.579   8.076  -6.517
  148    H1*    G  14           H1*        G  14 -10.423   9.383  -6.168
  149    H8     G  14           H8         G  14  -8.477   8.035  -3.362
  150    H1     G  14           H1         G  14  -4.899   8.239  -8.634
  151   1H2     G  14          1H2         G  14  -7.917   8.785 -10.293
  152   2H2     G  14          2H2         G  14  -6.182   8.597 -10.410
  153   1H5*    G  15          1H5*        G  15 -12.706   5.216  -8.131
  154   2H5*    G  15          2H5*        G  15 -12.723   3.534  -8.721
  155    H4*    G  15           H4*        G  15 -11.901   5.244 -10.383
  156    H3*    G  15           H3*        G  15 -10.015   3.094  -9.360
  157    H2*    G  15          1H2*        G  15  -8.382   3.850 -10.869
  158   2HO*    G  15          2HO*        G  15 -10.549   4.589 -12.324
  159    H1*    G  15           H1*        G  15  -8.873   6.550 -10.540
  160    H8     G  15           H8         G  15  -8.878   5.181  -7.111
  161    H1     G  15           H1         G  15  -2.997   5.198  -9.566
  162   1H2     G  15          1H2         G  15  -4.603   5.766 -12.607
  163   2H2     G  15          2H2         G  15  -3.092   5.539 -11.757
  164   1H5*    G  16          1H5*        G  16  -9.539   3.210 -13.493
  165   2H5*    G  16          2H5*        G  16  -9.673   1.564 -14.164
  166    H4*    G  16           H4*        G  16  -7.658   2.724 -14.982
  167    H3*    G  16           H3*        G  16  -7.240   0.477 -12.986
  168    H2*    G  16          1H2*        G  16  -4.916   0.718 -13.208
  169   2HO*    G  16          2HO*        G  16  -5.564   1.521 -15.697
  170    H1*    G  16           H1*        G  16  -4.871   3.473 -13.290
  171    H8     G  16           H8         G  16  -7.279   2.219 -10.660
  172    H1     G  16           H1         G  16  -1.210   2.110  -8.719
  173   1H2     G  16          1H2         G  16  -0.451   2.750 -12.061
  174   2H2     G  16          2H2         G  16   0.144   2.476 -10.438
  175   1H5*  SRA  17          1H5*      SRA  17  -4.636  -0.389 -16.565
  176   2H5*  SRA  17          2H5*      SRA  17  -4.418  -2.151 -16.580
  177    H4*  SRA  17           H4*      SRA  17  -2.281  -0.757 -16.398
  178    H3*  SRA  17           H3*      SRA  17  -3.062  -2.863 -14.354
  179   1H2*  SRA  17          1H2*      SRA  17  -1.000  -2.538 -13.270
  180   *HO2  SRA  17          2HO*      SRA  17   0.719  -1.474 -14.214
  181    H1*  SRA  17           H1*      SRA  17  -0.969   0.208 -13.480
  182    H8   SRA  17           H8       SRA  17  -4.407  -1.162 -12.619
  183    H2   SRA  17           H2       SRA  17   0.961  -0.223  -9.265
  184   1HN6  SRA  17          1H6       SRA  17  -2.638  -1.135  -6.730
  185   2HN6  SRA  17          2H6       SRA  17  -3.985  -1.352  -7.825
  186   1H5*    U  18          1H5*        U  18   0.813  -3.559 -15.395
  187   2H5*    U  18          2H5*        U  18   1.237  -5.275 -15.559
  188    H4*    U  18           H4*        U  18   2.699  -4.190 -13.910
  189    H3*    U  18           H3*        U  18   0.638  -6.152 -12.847
  190    H2*    U  18          1H2*        U  18   1.574  -5.919 -10.705
  191   2HO*    U  18          2HO*        U  18   3.771  -4.652 -12.020
  192    H1*    U  18           H1*        U  18   2.013  -3.192 -10.848
  193    H3     U  18           H3         U  18  -1.184  -3.580  -7.671
  194    H5     U  18           H5         U  18  -3.191  -4.603 -11.234
  195    H6     U  18           H6         U  18  -1.063  -4.481 -12.392
  196   1H5*    C  19          1H5*        C  19   4.379  -7.248 -11.331
  197   2H5*    C  19          2H5*        C  19   4.633  -9.005 -11.334
  198    H4*    C  19           H4*        C  19   5.016  -8.138  -9.084
  199    H3*    C  19           H3*        C  19   2.431  -9.690  -9.477
  200    H2*    C  19          1H2*        C  19   2.054  -9.546  -7.160
  201   2HO*    C  19          2HO*        C  19   4.796  -9.299  -7.084
  202    H1*    C  19           H1*        C  19   2.887  -6.928  -6.885
  203   1H4     C  19          1H4         C  19  -3.402  -7.033  -9.000
  204   2H4     C  19          2H4         C  19  -3.467  -6.722  -7.279
  205    H5     C  19           H5         C  19  -1.354  -7.495 -10.179
  206    H6     C  19           H6         C  19   1.071  -7.756  -9.969
  207   1H5*    U  20          1H5*        U  20   4.541 -11.322  -6.224
  208   2H5*    U  20          2H5*        U  20   4.336 -13.076  -6.056
  209    H4*    U  20           H4*        U  20   3.660 -11.886  -3.993
  210    H3*    U  20           H3*        U  20   1.494 -13.241  -5.639
  211    H2*    U  20          1H2*        U  20  -0.063 -12.718  -3.959
  212   2HO*    U  20          2HO*        U  20   0.486 -12.267  -1.896
  213    H1*    U  20           H1*        U  20   0.890 -10.178  -3.436
  214    H3     U  20           H3         U  20  -3.183  -9.474  -5.265
  215    H5     U  20           H5         U  20  -0.847 -10.796  -8.509
  216    H6     U  20           H6         U  20   0.954 -11.240  -6.947
  217   1H5*    C  21          1H5*        C  21   1.008 -14.560  -1.722
  218   2H5*    C  21          2H5*        C  21   0.606 -16.287  -1.636
  219    H4*    C  21           H4*        C  21  -1.096 -14.945  -0.470
  220    H3*    C  21           H3*        C  21  -1.898 -16.284  -3.076
  221    H2*    C  21          1H2*        C  21  -4.100 -15.530  -2.774
  222   2HO*    C  21          2HO*        C  21  -4.331 -16.070  -0.569
  223    H1*    C  21           H1*        C  21  -3.461 -13.026  -1.781
  224   1H4     C  21          1H4         C  21  -3.291 -12.851  -8.407
  225   2H4     C  21          2H4         C  21  -4.845 -12.197  -7.941
  226    H5     C  21           H5         C  21  -1.716 -13.764  -6.830
  227    H6     C  21           H6         C  21  -1.295 -14.255  -4.468
  228    H3T    C  21           H3T        C  21  -2.752 -16.866  -0.434
  Start of MODEL    9
    1   1H5*    G   1          1H5*        G   1 -14.569  -9.676  -5.527
    2   2H5*    G   1          2H5*        G   1 -14.582  -8.286  -4.412
    3    H4*    G   1           H4*        G   1 -14.599 -10.252  -3.052
    4    H3*    G   1           H3*        G   1 -11.806  -9.119  -3.394
    5    H2*    G   1          1H2*        G   1 -10.950 -10.785  -1.972
    6   2HO*    G   1          2HO*        G   1 -13.610 -11.621  -1.364
    7    H1*    G   1           H1*        G   1 -12.431 -12.868  -2.984
    8    H8     G   1           H8         G   1 -11.540 -11.282  -6.105
    9    H1     G   1           H1         G   1  -6.249 -13.371  -3.229
   10   1H2     G   1          1H2         G   1  -8.269 -13.670  -0.402
   11   2H2     G   1          2H2         G   1  -6.678 -13.859  -1.105
   12    H5T    G   1           H5T        G   1 -12.541  -7.840  -4.905
   13   1H5*    G   2          1H5*        G   2 -11.874  -9.965   0.703
   14   2H5*    G   2          2H5*        G   2 -11.859  -8.376   1.511
   15    H4*    G   2           H4*        G   2 -10.294  -9.769   2.671
   16    H3*    G   2           H3*        G   2  -8.930  -7.984   0.630
   17    H2*    G   2          1H2*        G   2  -6.838  -8.784   1.378
   18   2HO*    G   2          2HO*        G   2  -8.333  -9.576   3.627
   19    H1*    G   2           H1*        G   2  -7.563 -11.419   1.487
   20    H8     G   2           H8         G   2  -9.213  -9.795  -1.494
   21    H1     G   2           H1         G   2  -3.070 -11.137  -2.528
   22   1H2     G   2          1H2         G   2  -2.954 -11.799   0.891
   23   2H2     G   2          2H2         G   2  -2.091 -11.730  -0.629
   24   1H5*    G   3          1H5*        G   3  -6.715  -7.668   3.820
   25   2H5*    G   3          2H5*        G   3  -6.152  -6.030   4.244
   26    H4*    G   3           H4*        G   3  -4.284  -7.627   3.928
   27    H3*    G   3           H3*        G   3  -4.629  -5.504   1.776
   28    H2*    G   3          1H2*        G   3  -2.567  -6.213   0.872
   29   2HO*    G   3          2HO*        G   3  -1.045  -6.968   2.126
   30    H1*    G   3           H1*        G   3  -3.064  -8.906   1.165
   31    H8     G   3           H8         G   3  -6.245  -7.433  -0.068
   32    H1     G   3           H1         G   3  -1.796  -7.629  -4.622
   33   1H2     G   3          1H2         G   3   0.405  -8.312  -2.010
   34   2H2     G   3          2H2         G   3   0.186  -8.066  -3.728
   35   1H5*  SRA   4          1H5*      SRA   4  -0.757  -5.210   3.400
   36   2H5*  SRA   4          2H5*      SRA   4  -0.073  -3.572   3.360
   37    H4*  SRA   4           H4*      SRA   4   1.277  -5.321   2.119
   38    H3*  SRA   4           H3*      SRA   4   0.147  -2.884   0.702
   39   1H2*  SRA   4          1H2*      SRA   4   1.290  -3.534  -1.245
   40   *HO2  SRA   4          2HO*      SRA   4   3.037  -4.575   0.517
   41    H1*  SRA   4           H1*      SRA   4   0.810  -6.246  -1.004
   42    H8   SRA   4           H8       SRA   4  -2.416  -4.552  -0.259
   43    H2   SRA   4           H2       SRA   4   1.056  -5.020  -5.615
   44   1HN6  SRA   4          1H6       SRA   4  -3.176  -3.683  -6.311
   45   2HN6  SRA   4          2H6       SRA   4  -3.955  -3.625  -4.745
   46   1H5*    U   5          1H5*        U   5   4.145  -3.147  -0.541
   47   2H5*    U   5          2H5*        U   5   4.951  -1.637  -0.069
   48    H4*    U   5           H4*        U   5   5.553  -2.077  -2.360
   49    H3*    U   5           H3*        U   5   3.430   0.058  -1.993
   50    H2*    U   5          1H2*        U   5   3.402   0.447  -4.306
   51   2HO*    U   5          2HO*        U   5   5.701  -1.223  -4.585
   52    H1*    U   5           H1*        U   5   3.609  -2.189  -5.095
   53    H3     U   5           H3         U   5  -0.546  -0.883  -6.365
   54    H5     U   5           H5         U   5  -0.842  -1.339  -2.186
   55    H6     U   5           H6         U   5   1.558  -1.678  -2.119
   56   1H5*    C   6          1H5*        C   6   6.509   1.223  -4.613
   57   2H5*    C   6          2H5*        C   6   7.185   2.815  -4.212
   58    H4*    C   6           H4*        C   6   6.816   2.836  -6.574
   59    H3*    C   6           H3*        C   6   4.634   4.244  -5.004
   60    H2*    C   6          1H2*        C   6   3.581   4.850  -7.012
   61   2HO*    C   6          2HO*        C   6   5.326   5.581  -8.208
   62    H1*    C   6           H1*        C   6   4.041   2.477  -8.357
   63   1H4     C   6          1H4         C   6  -1.423   2.028  -4.615
   64   2H4     C   6          2H4         C   6  -1.915   1.818  -6.282
   65    H5     C   6           H5         C   6   0.852   2.463  -3.957
   66    H6     C   6           H6         C   6   3.145   2.791  -4.752
   67   1H5*  SRA   7          1H5*      SRA   7   6.414   7.195  -7.694
   68   2H5*  SRA   7          2H5*      SRA   7   6.067   8.851  -7.162
   69    H4*  SRA   7           H4*      SRA   7   4.961   7.651  -9.373
   70    H3*  SRA   7           H3*      SRA   7   4.816  10.111  -8.213
   71   1H2*  SRA   7          1H2*      SRA   7   3.197   9.700  -6.607
   72   *HO2  SRA   7          2HO*      SRA   7   1.485  10.074  -8.857
   73    H1*  SRA   7           H1*      SRA   7   1.480   8.007  -8.385
   74    H8   SRA   7           H8       SRA   7   3.615   7.601  -5.185
   75    H2   SRA   7           H2       SRA   7  -2.591   7.073  -6.638
   76   1HN6  SRA   7          1H6       SRA   7  -1.645   6.111  -2.352
   77   2HN6  SRA   7          2H6       SRA   7   0.081   6.312  -2.157
   78   1H5*    C   8          1H5*        C   8   3.906   7.573 -11.032
   79   2H5*    C   8          2H5*        C   8   5.086   7.185 -12.301
   80    H4*    C   8           H4*        C   8   3.381   7.256 -14.008
   81    H3*    C   8           H3*        C   8   1.708   8.474 -11.791
   82    H2*    C   8          1H2*        C   8  -0.217   7.493 -12.696
   83   2HO*    C   8          2HO*        C   8  -0.392   7.462 -14.795
   84    H1*    C   8           H1*        C   8   0.902   5.070 -13.372
   85   1H4     C   8          1H4         C   8  -0.594   4.658  -6.959
   86   2H4     C   8          2H4         C   8  -2.165   4.686  -7.728
   87    H5     C   8           H5         C   8   1.462   5.042  -8.151
   88    H6     C   8           H6         C   8   2.455   5.536 -10.335
   89   1H5*    C   9          1H5*        C   9   0.756  10.221 -15.543
   90   2H5*    C   9          2H5*        C   9   0.202  11.893 -15.769
   91    H4*    C   9           H4*        C   9  -1.586  10.355 -16.405
   92    H3*    C   9           H3*        C   9  -1.944  11.884 -13.812
   93    H2*    C   9          1H2*        C   9  -4.080  10.955 -13.539
   94   2HO*    C   9          2HO*        C   9  -5.074  11.068 -15.464
   95    H1*    C   9           H1*        C   9  -3.449   8.408 -14.399
   96   1H4     C   9          1H4         C   9  -1.622   8.811  -8.059
   97   2H4     C   9          2H4         C   9  -3.320   8.392  -8.009
   98    H5     C   9           H5         C   9  -0.459   9.368 -10.089
   99    H6     C   9           H6         C   9  -0.663   9.624 -12.515
  100   1H5*  SRA  10          1H5*      SRA  10  -5.314  12.960 -15.397
  101   2H5*  SRA  10          2H5*      SRA  10  -5.862  14.588 -14.944
  102    H4*  SRA  10           H4*      SRA  10  -7.207  12.818 -13.833
  103    H3*  SRA  10           H3*      SRA  10  -5.425  14.612 -12.155
  104   1H2*  SRA  10          1H2*      SRA  10  -6.231  13.581 -10.196
  105   *HO2  SRA  10          2HO*      SRA  10  -8.250  12.461 -11.881
  106    H1*  SRA  10           H1*      SRA  10  -6.197  11.007 -11.142
  107    H8   SRA  10           H8       SRA  10  -3.118  12.734 -12.404
  108    H2   SRA  10           H2       SRA  10  -4.907  10.742  -6.600
  109   1HN6  SRA  10          1H6       SRA  10  -0.534  11.721  -6.910
  110   2HN6  SRA  10          2H6       SRA  10  -0.247  12.237  -8.557
  111   1H5*    U  11          1H5*        U  11  -8.825  14.297 -10.320
  112   2H5*    U  11          2H5*        U  11  -9.810  15.772 -10.276
  113    H4*    U  11           H4*        U  11  -9.970  14.641  -8.128
  114    H3*    U  11           H3*        U  11  -9.372  17.286  -8.376
  115    H2*    U  11          1H2*        U  11  -7.060  17.182  -8.215
  116   2HO*    U  11          2HO*        U  11  -6.479  17.535  -5.950
  117    H1*    U  11           H1*        U  11  -7.077  15.113  -6.038
  118    H3     U  11           H3         U  11  -2.690  14.374  -6.562
  119    H5     U  11           H5         U  11  -3.882  15.636 -10.403
  120    H6     U  11           H6         U  11  -6.146  15.789  -9.581
  121   1H5*    U  12          1H5*        U  12  -8.751  18.135  -3.302
  122   2H5*    U  12          2H5*        U  12  -8.573  17.034  -4.684
  123    H4*    U  12           H4*        U  12 -10.531  15.743  -3.305
  124    H3*    U  12           H3*        U  12  -9.934  17.651  -1.455
  125    H2*    U  12          1H2*        U  12  -7.641  17.268  -1.245
  126   2HO*    U  12          2HO*        U  12  -8.770  16.732   0.810
  127    H1*    U  12           H1*        U  12  -7.909  14.281  -1.306
  128    H3     U  12           H3         U  12  -3.468  13.885  -1.627
  129    H5     U  12           H5         U  12  -4.252  17.284  -3.993
  130    H6     U  12           H6         U  12  -6.599  17.059  -3.425
  131   1H5*  SRA  13          1H5*      SRA  13 -12.822  12.884   0.209
  132   2H5*  SRA  13          2H5*      SRA  13 -11.289  13.602  -0.325
  133    H4*  SRA  13           H4*      SRA  13 -13.700  13.603  -2.155
  134    H3*  SRA  13           H3*      SRA  13 -11.869  11.309  -1.454
  135   1H2*  SRA  13          1H2*      SRA  13 -11.562  10.717  -3.682
  136   *HO2  SRA  13          2HO*      SRA  13 -12.943  11.433  -5.341
  137    H1*  SRA  13           H1*      SRA  13 -11.479  13.241  -4.784
  138    H8   SRA  13           H8       SRA  13  -9.606  12.657  -1.485
  139    H2   SRA  13           H2       SRA  13  -8.215  11.812  -7.673
  140   1HN6  SRA  13          1H6       SRA  13  -4.700  11.259  -4.924
  141   2HN6  SRA  13          2H6       SRA  13  -5.282  11.534  -3.298
  142   1H5*    G  14          1H5*        G  14 -12.674   7.216  -3.374
  143   2H5*    G  14          2H5*        G  14 -11.823   8.723  -2.943
  144    H4*    G  14           H4*        G  14 -13.355   8.945  -5.440
  145    H3*    G  14           H3*        G  14 -11.388   6.654  -5.119
  146    H2*    G  14          1H2*        G  14 -10.577   7.064  -7.284
  147   2HO*    G  14          2HO*        G  14 -12.821   8.794  -7.672
  148    H1*    G  14           H1*        G  14 -10.660   9.829  -7.152
  149    H8     G  14           H8         G  14  -9.226   8.517  -3.946
  150    H1     G  14           H1         G  14  -4.999   8.363  -8.718
  151   1H2     G  14          1H2         G  14  -7.745   9.024 -10.760
  152   2H2     G  14          2H2         G  14  -6.022   8.738 -10.650
  153   1H5*    G  15          1H5*        G  15 -12.595   3.261  -9.033
  154   2H5*    G  15          2H5*        G  15 -11.189   3.742  -8.045
  155    H4*    G  15           H4*        G  15 -12.073   4.843 -10.759
  156    H3*    G  15           H3*        G  15  -9.820   3.056  -9.791
  157    H2*    G  15          1H2*        G  15  -8.393   3.968 -11.425
  158   2HO*    G  15          2HO*        G  15  -9.118   5.098 -13.185
  159    H1*    G  15           H1*        G  15  -9.171   6.584 -11.114
  160    H8     G  15           H8         G  15  -9.037   5.487  -7.633
  161    H1     G  15           H1         G  15  -3.183   5.512 -10.151
  162   1H2     G  15          1H2         G  15  -4.833   5.782 -13.211
  163   2H2     G  15          2H2         G  15  -3.308   5.676 -12.361
  164   1H5*    G  16          1H5*        G  16  -9.535   2.783 -13.616
  165   2H5*    G  16          2H5*        G  16  -9.534   1.143 -14.316
  166    H4*    G  16           H4*        G  16  -7.582   2.382 -15.087
  167    H3*    G  16           H3*        G  16  -7.007   0.322 -12.929
  168    H2*    G  16          1H2*        G  16  -4.706   0.754 -13.200
  169   2HO*    G  16          2HO*        G  16  -4.789   0.853 -15.544
  170    H1*    G  16           H1*        G  16  -4.943   3.485 -13.373
  171    H8     G  16           H8         G  16  -7.298   2.374 -10.698
  172    H1     G  16           H1         G  16  -1.223   2.136  -8.794
  173   1H2     G  16          1H2         G  16  -0.468   2.589 -12.165
  174   2H2     G  16          2H2         G  16   0.130   2.369 -10.535
  175   1H5*  SRA  17          1H5*      SRA  17  -4.715  -1.126 -16.373
  176   2H5*  SRA  17          2H5*      SRA  17  -4.161  -2.788 -16.085
  177    H4*  SRA  17           H4*      SRA  17  -2.418  -0.825 -16.034
  178    H3*  SRA  17           H3*      SRA  17  -2.695  -3.052 -13.990
  179   1H2*  SRA  17          1H2*      SRA  17  -0.832  -2.215 -12.832
  180   *HO2  SRA  17          2HO*      SRA  17   0.298  -0.308 -13.932
  181    H1*  SRA  17           H1*      SRA  17  -1.431   0.468 -13.131
  182    H8   SRA  17           H8       SRA  17  -4.630  -1.171 -12.200
  183    H2   SRA  17           H2       SRA  17   0.835  -0.321  -8.980
  184   1HN6  SRA  17          1H6       SRA  17  -2.651  -1.425  -6.373
  185   2HN6  SRA  17          2H6       SRA  17  -4.035  -1.609  -7.426
  186   1H5*    U  18          1H5*        U  18   1.275  -2.717 -14.663
  187   2H5*    U  18          2H5*        U  18   2.022  -4.276 -15.072
  188    H4*    U  18           H4*        U  18   3.270  -3.282 -13.239
  189    H3*    U  18           H3*        U  18   1.461  -5.609 -12.523
  190    H2*    U  18          1H2*        U  18   2.204  -5.529 -10.298
  191   2HO*    U  18          2HO*        U  18   4.284  -3.799 -11.232
  192    H1*    U  18           H1*        U  18   2.282  -2.775 -10.070
  193    H3     U  18           H3         U  18  -1.097  -3.950  -7.301
  194    H5     U  18           H5         U  18  -2.673  -4.615 -11.152
  195    H6     U  18           H6         U  18  -0.476  -4.144 -12.062
  196   1H5*    C  19          1H5*        C  19   4.142  -9.726 -11.149
  197   2H5*    C  19          2H5*        C  19   2.559  -8.955 -10.909
  198    H4*    C  19           H4*        C  19   4.994  -8.701  -9.095
  199    H3*    C  19           H3*        C  19   2.338 -10.155  -8.927
  200    H2*    C  19          1H2*        C  19   2.278  -9.774  -6.607
  201   2HO*    C  19          2HO*        C  19   4.165  -8.809  -5.552
  202    H1*    C  19           H1*        C  19   3.160  -7.174  -6.678
  203   1H4     C  19          1H4         C  19  -3.264  -7.087  -8.262
  204   2H4     C  19          2H4         C  19  -3.253  -7.283  -6.524
  205    H5     C  19           H5         C  19  -1.266  -7.146  -9.608
  206    H6     C  19           H6         C  19   1.168  -7.411  -9.580
  207   1H5*    U  20          1H5*        U  20   4.699 -12.035  -5.962
  208   2H5*    U  20          2H5*        U  20   4.415 -13.787  -5.920
  209    H4*    U  20           H4*        U  20   3.920 -12.710  -3.734
  210    H3*    U  20           H3*        U  20   1.666 -13.950  -5.341
  211    H2*    U  20          1H2*        U  20   0.157 -13.461  -3.615
  212   2HO*    U  20          2HO*        U  20   2.366 -12.765  -1.942
  213    H1*    U  20           H1*        U  20   1.163 -10.972  -2.965
  214    H3     U  20           H3         U  20  -3.008 -10.317  -4.676
  215    H5     U  20           H5         U  20  -0.575 -10.995  -8.048
  216    H6     U  20           H6         U  20   1.236 -11.577  -6.544
  217   1H5*    C  21          1H5*        C  21   1.774 -16.400  -1.472
  218   2H5*    C  21          2H5*        C  21   1.271 -18.039  -1.933
  219    H4*    C  21           H4*        C  21  -0.169 -17.043  -0.143
  220    H3*    C  21           H3*        C  21  -1.332 -17.718  -2.862
  221    H2*    C  21          1H2*        C  21  -3.464 -17.085  -2.119
  222   2HO*    C  21          2HO*        C  21  -3.834 -16.648   0.153
  223    H1*    C  21           H1*        C  21  -2.675 -14.883  -0.645
  224   1H4     C  21          1H4         C  21  -3.236 -13.128  -7.018
  225   2H4     C  21          2H4         C  21  -4.716 -12.616  -6.240
  226    H5     C  21           H5         C  21  -1.521 -14.386  -5.891
  227    H6     C  21           H6         C  21  -0.848 -15.419  -3.774
  228    H3T    C  21           H3T        C  21  -0.918 -19.549  -1.789
  Start of MODEL   10
    1   1H5*    G   1          1H5*        G   1 -12.555  -1.085  -7.185
    2   2H5*    G   1          2H5*        G   1 -11.684  -0.118  -5.967
    3    H4*    G   1           H4*        G   1 -13.355  -1.580  -4.911
    4    H3*    G   1           H3*        G   1 -10.440  -2.352  -4.567
    5    H2*    G   1          1H2*        G   1 -11.066  -4.157  -3.202
    6   2HO*    G   1          2HO*        G   1 -12.690  -3.911  -1.880
    7    H1*    G   1           H1*        G   1 -13.253  -4.958  -4.672
    8    H8     G   1           H8         G   1 -10.996  -4.401  -7.412
    9    H1     G   1           H1         G   1  -8.706  -9.103  -3.772
   10   1H2     G   1          1H2         G   1 -10.984  -7.968  -1.394
   11   2H2     G   1          2H2         G   1  -9.731  -9.117  -1.808
   12    H5T    G   1           H5T        G   1 -10.685  -1.758  -7.809
   13   1H5*    G   2          1H5*        G   2 -11.992  -2.643  -0.340
   14   2H5*    G   2          2H5*        G   2 -11.055  -1.312   0.388
   15    H4*    G   2           H4*        G   2 -10.970  -3.251   1.852
   16    H3*    G   2           H3*        G   2  -8.465  -2.783   0.206
   17    H2*    G   2          1H2*        G   2  -7.410  -4.586   1.291
   18   2HO*    G   2          2HO*        G   2  -9.417  -4.160   3.216
   19    H1*    G   2           H1*        G   2  -9.559  -6.290   1.227
   20    H8     G   2           H8         G   2  -9.481  -4.420  -2.016
   21    H1     G   2           H1         G   2  -5.037  -8.980  -1.788
   22   1H2     G   2          1H2         G   2  -5.829  -9.153   1.604
   23   2H2     G   2          2H2         G   2  -4.854  -9.758   0.284
   24   1H5*    G   3          1H5*        G   3  -6.792  -3.784   3.533
   25   2H5*    G   3          2H5*        G   3  -5.826  -2.442   4.197
   26    H4*    G   3           H4*        G   3  -4.416  -4.377   4.176
   27    H3*    G   3           H3*        G   3  -3.959  -2.621   1.739
   28    H2*    G   3          1H2*        G   3  -2.176  -4.028   1.111
   29   2HO*    G   3          2HO*        G   3  -1.025  -5.064   2.556
   30    H1*    G   3           H1*        G   3  -3.468  -6.389   1.669
   31    H8     G   3           H8         G   3  -5.878  -3.950   0.096
   32    H1     G   3           H1         G   3  -2.037  -6.710  -4.173
   33   1H2     G   3          1H2         G   3  -0.284  -7.867  -1.393
   34   2H2     G   3          2H2         G   3  -0.414  -7.811  -3.136
   35   1H5*  SRA   4          1H5*      SRA   4  -0.358  -3.099   3.306
   36   2H5*  SRA   4          2H5*      SRA   4   0.737  -1.701   3.286
   37    H4*  SRA   4           H4*      SRA   4   1.716  -3.555   2.015
   38    H3*  SRA   4           H3*      SRA   4   0.723  -1.171   0.416
   39   1H2*  SRA   4          1H2*      SRA   4   1.604  -2.152  -1.527
   40   *HO2  SRA   4          2HO*      SRA   4   2.866  -4.179   0.024
   41    H1*  SRA   4           H1*      SRA   4   0.867  -4.749  -0.935
   42    H8   SRA   4           H8       SRA   4  -1.936  -2.344  -0.149
   43    H2   SRA   4           H2       SRA   4   0.508  -4.611  -5.612
   44   1HN6  SRA   4          1H6       SRA   4  -3.441  -2.532  -6.117
   45   2HN6  SRA   4          2H6       SRA   4  -3.939  -1.992  -4.528
   46   1H5*    U   5          1H5*        U   5   4.819  -2.135  -0.568
   47   2H5*    U   5          2H5*        U   5   5.793  -0.656  -0.694
   48    H4*    U   5           H4*        U   5   6.163  -2.056  -2.666
   49    H3*    U   5           H3*        U   5   4.550   0.482  -3.054
   50    H2*    U   5          1H2*        U   5   4.430   0.067  -5.359
   51   2HO*    U   5          2HO*        U   5   5.729  -1.561  -6.353
   52    H1*    U   5           H1*        U   5   4.040  -2.660  -5.193
   53    H3     U   5           H3         U   5   0.087  -1.155  -6.782
   54    H5     U   5           H5         U   5   0.142   0.210  -2.798
   55    H6     U   5           H6         U   5   2.423  -0.595  -2.621
   56   1H5*    C   6          1H5*        C   6   6.981   0.375  -6.468
   57   2H5*    C   6          2H5*        C   6   8.075   1.760  -6.270
   58    H4*    C   6           H4*        C   6   7.296   1.931  -8.506
   59    H3*    C   6           H3*        C   6   5.729   3.689  -6.599
   60    H2*    C   6          1H2*        C   6   4.440   4.512  -8.380
   61   2HO*    C   6          2HO*        C   6   5.328   4.805 -10.272
   62    H1*    C   6           H1*        C   6   4.177   2.118  -9.733
   63   1H4     C   6          1H4         C   6  -0.366   2.418  -4.906
   64   2H4     C   6          2H4         C   6  -1.211   2.726  -6.405
   65    H5     C   6           H5         C   6   2.021   2.120  -4.773
   66    H6     C   6           H6         C   6   4.112   2.057  -6.047
   67   1H5*  SRA   7          1H5*      SRA   7   6.519   6.180  -9.429
   68   2H5*  SRA   7          2H5*      SRA   7   7.091   7.784  -8.932
   69    H4*  SRA   7           H4*      SRA   7   4.867   7.658 -10.231
   70    H3*  SRA   7           H3*      SRA   7   5.770   9.496  -8.434
   71   1H2*  SRA   7          1H2*      SRA   7   4.879   8.586  -6.483
   72   *HO2  SRA   7          2HO*      SRA   7   3.040  10.360  -7.662
   73    H1*  SRA   7           H1*      SRA   7   2.258   7.857  -7.753
   74    H8   SRA   7           H8       SRA   7   5.289   6.509  -5.756
   75    H2   SRA   7           H2       SRA   7  -1.054   5.728  -5.531
   76   1HN6  SRA   7          1H6       SRA   7   1.157   3.577  -2.263
   77   2HN6  SRA   7          2H6       SRA   7   2.858   3.908  -2.500
   78   1H5*    C   8          1H5*        C   8   3.071   8.344 -10.965
   79   2H5*    C   8          2H5*        C   8   4.039   8.059 -12.425
   80    H4*    C   8           H4*        C   8   2.163   8.808 -13.835
   81    H3*    C   8           H3*        C   8   0.915   9.394 -11.132
   82    H2*    C   8          1H2*        C   8  -1.197   8.794 -11.959
   83   2HO*    C   8          2HO*        C   8  -0.818   9.951 -14.023
   84    H1*    C   8           H1*        C   8  -0.374   6.616 -13.442
   85   1H4     C   8          1H4         C   8  -0.937   4.545  -7.192
   86   2H4     C   8          2H4         C   8  -2.594   4.674  -7.738
   87    H5     C   8           H5         C   8   0.944   5.288  -8.495
   88    H6     C   8           H6         C   8   1.647   6.336 -10.594
   89   1H5*    C   9          1H5*        C   9  -0.846  13.919 -10.255
   90   2H5*    C   9          2H5*        C   9  -0.550  12.198  -9.933
   91    H4*    C   9           H4*        C   9  -2.676  13.150 -11.885
   92    H3*    C   9           H3*        C   9  -2.772  12.733  -8.886
   93    H2*    C   9          1H2*        C   9  -4.914  11.798  -9.064
   94   2HO*    C   9          2HO*        C   9  -4.955  12.759 -11.759
   95    H1*    C   9           H1*        C   9  -4.452  10.343 -11.368
   96   1H4     C   9          1H4         C   9  -2.153   6.828  -6.249
   97   2H4     C   9          2H4         C   9  -3.879   6.552  -6.220
   98    H5     C   9           H5         C   9  -1.089   8.382  -7.749
   99    H6     C   9           H6         C   9  -1.452  10.034  -9.521
  100   1H5*  SRA  10          1H5*      SRA  10  -6.148  14.230  -8.959
  101   2H5*  SRA  10          2H5*      SRA  10  -6.492  15.428  -7.695
  102    H4*  SRA  10           H4*      SRA  10  -7.830  13.421  -7.299
  103    H3*  SRA  10           H3*      SRA  10  -5.510  13.925  -5.413
  104   1H2*  SRA  10          1H2*      SRA  10  -6.110  12.042  -4.149
  105   *HO2  SRA  10          2HO*      SRA  10  -8.315  11.106  -5.323
  106    H1*  SRA  10           H1*      SRA  10  -6.762  10.404  -6.269
  107    H8   SRA  10           H8       SRA  10  -3.624  12.224  -7.169
  108    H2   SRA  10           H2       SRA  10  -4.888   7.646  -2.885
  109   1HN6  SRA  10          1H6       SRA  10  -0.511   8.192  -3.716
  110   2HN6  SRA  10          2H6       SRA  10  -0.372   9.468  -4.904
  111   1H5*    U  11          1H5*        U  11  -8.309  12.606  -2.985
  112   2H5*    U  11          2H5*        U  11  -9.102  14.035  -2.295
  113    H4*    U  11           H4*        U  11  -9.068  12.350  -0.580
  114    H3*    U  11           H3*        U  11  -8.004  14.820  -0.149
  115    H2*    U  11          1H2*        U  11  -5.769  14.364  -0.578
  116   2HO*    U  11          2HO*        U  11  -6.359  14.536   1.967
  117    H1*    U  11           H1*        U  11  -5.787  11.704   0.810
  118    H3     U  11           H3         U  11  -1.834  10.617  -0.997
  119    H5     U  11           H5         U  11  -3.477  13.226  -3.871
  120    H6     U  11           H6         U  11  -5.447  13.409  -2.486
  121   1H5*    U  12          1H5*        U  12 -11.745  13.375   4.094
  122   2H5*    U  12          2H5*        U  12  -9.995  13.226   4.349
  123    H4*    U  12           H4*        U  12 -11.778  11.352   2.745
  124    H3*    U  12           H3*        U  12 -11.379  11.339   5.439
  125    H2*    U  12          1H2*        U  12  -9.048  11.271   5.470
  126   2HO*    U  12          2HO*        U  12  -8.517   8.816   5.365
  127    H1*    U  12           H1*        U  12  -8.864   9.296   3.216
  128    H3     U  12           H3         U  12  -4.476   9.974   2.695
  129    H5     U  12           H5         U  12  -5.777  13.654   4.280
  130    H6     U  12           H6         U  12  -8.033  12.771   4.309
  131   1H5*  SRA  13          1H5*      SRA  13 -13.404   6.304   3.247
  132   2H5*  SRA  13          2H5*      SRA  13 -12.017   7.407   3.346
  133    H4*  SRA  13           H4*      SRA  13 -14.539   8.372   2.017
  134    H3*  SRA  13           H3*      SRA  13 -12.729   6.207   1.029
  135   1H2*  SRA  13          1H2*      SRA  13 -12.226   7.198  -0.983
  136   *HO2  SRA  13          2HO*      SRA  13 -13.738   8.121  -2.140
  137    H1*  SRA  13           H1*      SRA  13 -12.431   9.892  -0.305
  138    H8   SRA  13           H8       SRA  13 -10.286   7.833   2.058
  139    H2   SRA  13           H2       SRA  13  -9.337  10.368  -3.742
  140   1HN6  SRA  13          1H6       SRA  13  -5.580   8.894  -1.760
  141   2HN6  SRA  13          2H6       SRA  13  -6.047   8.256  -0.201
  142   1H5*    G  14          1H5*        G  14 -13.728   3.258  -2.082
  143   2H5*    G  14          2H5*        G  14 -12.013   3.575  -1.708
  144    H4*    G  14           H4*        G  14 -13.979   5.431  -3.146
  145    H3*    G  14           H3*        G  14 -11.763   3.577  -4.066
  146    H2*    G  14          1H2*        G  14 -11.187   5.089  -5.765
  147   2HO*    G  14          2HO*        G  14 -12.542   6.665  -6.505
  148    H1*    G  14           H1*        G  14 -11.488   7.396  -4.278
  149    H8     G  14           H8         G  14  -9.786   4.823  -2.150
  150    H1     G  14           H1         G  14  -5.817   7.374  -6.437
  151   1H2     G  14          1H2         G  14  -8.703   8.755  -7.831
  152   2H2     G  14          2H2         G  14  -6.964   8.580  -7.909
  153   1H5*    G  15          1H5*        G  15 -13.187   1.969  -8.643
  154   2H5*    G  15          2H5*        G  15 -11.543   1.534  -8.105
  155    H4*    G  15           H4*        G  15 -12.520   3.610 -10.008
  156    H3*    G  15           H3*        G  15 -10.000   1.986  -9.535
  157    H2*    G  15          1H2*        G  15  -8.773   3.514 -10.835
  158   2HO*    G  15          2HO*        G  15  -9.836   5.152 -12.070
  159    H1*    G  15           H1*        G  15  -9.929   5.798  -9.838
  160    H8     G  15           H8         G  15  -9.491   3.719  -6.828
  161    H1     G  15           H1         G  15  -3.848   5.643  -9.085
  162   1H2     G  15          1H2         G  15  -5.649   6.566 -11.925
  163   2H2     G  15          2H2         G  15  -4.096   6.484 -11.125
  164   1H5*    G  16          1H5*        G  16  -9.145   3.002 -13.188
  165   2H5*    G  16          2H5*        G  16  -9.571   1.613 -14.221
  166    H4*    G  16           H4*        G  16  -7.504   2.259 -15.087
  167    H3*    G  16           H3*        G  16  -6.973   0.333 -12.802
  168    H2*    G  16          1H2*        G  16  -4.661   0.514 -13.205
  169   2HO*    G  16          2HO*        G  16  -5.019   2.160 -15.471
  170    H1*    G  16           H1*        G  16  -4.623   3.229 -13.585
  171    H8     G  16           H8         G  16  -7.015   2.284 -10.806
  172    H1     G  16           H1         G  16  -0.926   2.347  -8.926
  173   1H2     G  16          1H2         G  16  -0.203   2.692 -12.319
  174   2H2     G  16          2H2         G  16   0.409   2.564 -10.685
  175   1H5*  SRA  17          1H5*      SRA  17  -4.769  -1.012 -16.167
  176   2H5*  SRA  17          2H5*      SRA  17  -4.554  -2.773 -16.207
  177    H4*  SRA  17           H4*      SRA  17  -2.389  -1.511 -16.151
  178    H3*  SRA  17           H3*      SRA  17  -3.152  -3.345 -13.855
  179   1H2*  SRA  17          1H2*      SRA  17  -1.060  -2.953 -12.867
  180   *HO2  SRA  17          2HO*      SRA  17   0.642  -1.929 -14.016
  181    H1*  SRA  17           H1*      SRA  17  -0.913  -0.257 -13.462
  182    H8   SRA  17           H8       SRA  17  -4.343  -1.325 -12.226
  183    H2   SRA  17           H2       SRA  17   1.268  -0.228  -9.350
  184   1HN6  SRA  17          1H6       SRA  17  -2.186  -0.635  -6.505
  185   2HN6  SRA  17          2H6       SRA  17  -3.613  -0.920  -7.476
  186   1H5*    U  18          1H5*        U  18   0.710  -4.608 -14.817
  187   2H5*    U  18          2H5*        U  18   0.813  -6.376 -14.708
  188    H4*    U  18           H4*        U  18   2.405  -5.279 -13.162
  189    H3*    U  18           H3*        U  18   0.064  -6.814 -11.990
  190    H2*    U  18          1H2*        U  18   0.912  -6.436  -9.836
  191   2HO*    U  18          2HO*        U  18   2.994  -6.407  -9.504
  192    H1*    U  18           H1*        U  18   1.741  -3.831 -10.257
  193    H3     U  18           H3         U  18  -1.630  -3.379  -7.282
  194    H5     U  18           H5         U  18  -3.584  -4.599 -10.810
  195    H6     U  18           H6         U  18  -1.406  -4.895 -11.838
  196   1H5*    C  19          1H5*        C  19   3.842  -8.872 -10.364
  197   2H5*    C  19          2H5*        C  19   3.451 -10.600 -10.487
  198    H4*    C  19           H4*        C  19   4.247 -10.089  -8.227
  199    H3*    C  19           H3*        C  19   1.296 -10.710  -8.555
  200    H2*    C  19          1H2*        C  19   0.992 -10.551  -6.233
  201   2HO*    C  19          2HO*        C  19   2.508 -11.165  -4.898
  202    H1*    C  19           H1*        C  19   2.662  -8.388  -5.817
  203   1H4     C  19          1H4         C  19  -3.267  -6.172  -7.800
  204   2H4     C  19          2H4         C  19  -3.198  -5.923  -6.069
  205    H5     C  19           H5         C  19  -1.532  -7.289  -9.041
  206    H6     C  19           H6         C  19   0.648  -8.397  -8.897
  207   1H5*    U  20          1H5*        U  20   0.338 -15.015  -5.745
  208   2H5*    U  20          2H5*        U  20  -0.523 -13.604  -6.395
  209    H4*    U  20           H4*        U  20   0.797 -13.846  -3.661
  210    H3*    U  20           H3*        U  20  -2.055 -13.700  -4.686
  211    H2*    U  20          1H2*        U  20  -2.689 -12.505  -2.760
  212   2HO*    U  20          2HO*        U  20  -0.251 -13.506  -1.714
  213    H1*    U  20           H1*        U  20  -0.488 -10.866  -2.650
  214    H3     U  20           H3         U  20  -4.228  -8.449  -3.799
  215    H5     U  20           H5         U  20  -2.788 -10.074  -7.408
  216    H6     U  20           H6         U  20  -1.230 -11.405  -6.111
  217   1H5*    C  21          1H5*        C  21  -2.738 -14.590  -0.862
  218   2H5*    C  21          2H5*        C  21  -3.867 -15.949  -0.685
  219    H4*    C  21           H4*        C  21  -4.754 -13.984   0.474
  220    H3*    C  21           H3*        C  21  -6.134 -14.823  -2.094
  221    H2*    C  21          1H2*        C  21  -7.732 -13.130  -1.804
  222   2HO*    C  21          2HO*        C  21  -7.917 -11.982   0.185
  223    H1*    C  21           H1*        C  21  -6.003 -11.182  -0.882
  224   1H4     C  21          1H4         C  21  -5.689 -11.227  -7.497
  225   2H4     C  21          2H4         C  21  -6.933 -10.064  -7.095
  226    H5     C  21           H5         C  21  -4.598 -12.611  -5.857
  227    H6     C  21           H6         C  21  -4.457 -13.178  -3.478
  228    H3T    C  21           H3T        C  21  -7.715 -15.355  -0.319