*HEADER    RNA                                     24-JUN-00   1F6Z              
*TITLE     SOLUTION STRUCTURE OF THE RNASE P RNA (M1 RNA) P4 STEM C70U           
*TITLE    2 MUTANT OLIGORIBONUCLEOTIDE                                           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: RNASE P RNA RIBOZYME, P4 DOMAIN MUTANT;                    
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: P4 STEM;                                                   
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 MUTATION: YES                                                        
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SYNTHESIZED FROM DNA OLIGONUCLEOTIDE                  
*SOURCE   4 TEMPLATE BY T7 RNA POLYMERASE                                        
*KEYWDS    RIBONUCLEASE P, RIBOZYME, TRANSFER RNA PROCESSING, P4 STEM,           
*KEYWDS   2 C70U MUTANT, METAL BINDING SITE                                      
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    M.SCHMITZ, I.TINOCO JR.                                               
*REVDAT   1   09-OCT-00 1F6Z    0                                                


{ Combined x-plor distance and dihedral constraint file for P4 C7>U mutant }

{DISTANCE CONSTRAINTS FOR P4M}

{Last modified Oct 3 1998: NOEs up to 2'}
{Last modified May 3 1999: NOEs up to some 3'}
{Last modified May 7 1999: UUCG basepair constraint, added forgotten G10-C19}
{Last modified Jul 19 1999: fixed U6-U7 constraints, added 3' and 4'}
{Last modified Jul 20 1999: fixed U11/C12 seq. constraints}
{Last modified Jul 21 1999: fixed C19 H1'-H5 constraint}
{Last modified Jun 24 2000: prepared for PDB submission}

 {base pair constraints; standard WC base pair distances}

 {base pairing between 1 and 27 GC pair}
assign (residue 27 and name h41)(residue 1 and name o6) 1.7 .1 .1
assign (residue 27 and name n3)(residue 1 and name h21) 3.0 .1 .1
assign (residue 27 and name o2)(residue 1 and name h21) 2.0 .1 .1
assign (residue 27 and name n3)(residue 1 and name h1) 1.9 .1 .1

 {base pairing between 2 and 26 GC pair}
assign (residue 26 and name h41)(residue 2 and name o6) 1.7 .1 .1
assign (residue 26 and name n3)(residue 2 and name h21) 3.0 .1 .1
assign (residue 26 and name o2)(residue 2 and name h21) 2.0 .1 .1
assign (residue 26 and name n3)(residue 2 and name h1) 1.9 .1 .1

 {base pairing between 3 and 25 AU pair}
assign (residue 3 and name h2)(residue 25 and name o2) 3.2 .1 .1
assign (residue 3 and name n1)(residue 25 and name h3) 1.9 .1 .1
assign (residue 3 and name h61)(residue 25 and name o4) 1.8 .1 .1
assign (residue 3 and name h2)(residue 25 and name h3) 2.9 .1 .1

 {base pairing between 4 and 24 AU pair}
assign (residue 4 and name h2)(residue 24 and name o2) 3.2 .1 .1
assign (residue 4 and name n1)(residue 24 and name h3) 1.9 .1 .1
assign (residue 4 and name h61)(residue 24 and name o4) 1.8 .1 .1
assign (residue 4 and name h2)(residue 24 and name h3) 2.9 .1 .1

 {base pairing between 5 and 24 GC pair}
assign (residue 23 and name h41)(residue 5 and name o6) 1.7 .1 .1
assign (residue 23 and name n3)(residue 5 and name h21) 3.0 .1 .1
assign (residue 23 and name o2)(residue 5 and name h21) 2.0 .1 .1
assign (residue 23 and name n3)(residue 5 and name h1) 1.9 .1 .1

 {base pairing between 6 and 22 UG pair - standard wobble}
assign (residue 22 and name h1)(residue 6 and name o2) 1.8 .1 .1
assign (residue 22 and name h1)(residue 6 and name h3) 2.6 .1 .1
assign (residue 22 and name o6)(residue 6 and name h3) 1.9 .1 .1
assign (residue 22 and name o6)(residue 6 and name o2) 3.7 .1 .1
assign (residue 22 and name n1)(residue 6 and name n3) 3.7 .1 .1

 {base 7: unpaired}

 {base pairing between 8 and 21 CG pair}
assign (residue 8 and name h41)(residue 21 and name o6) 1.7 .1 .1
assign (residue 8 and name n3)(residue 21 and name h21) 3.0 .1 .1
assign (residue 8 and name o2)(residue 21 and name h21) 2.0 .1 .1
assign (residue 8 and name n3)(residue 21 and name h1) 1.9 .1 .1

 {base pairing between 9 and 20 GC pair}
assign (residue 20 and name h41)(residue 9 and name o6) 1.7 .1 .1
assign (residue 20 and name n3)(residue 9 and name h21) 3.0 .1 .1
assign (residue 20 and name o2)(residue 9 and name h21) 2.0 .1 .1
assign (residue 20 and name n3)(residue 9 and name h1) 1.9 .1 .1

 {base pairing between 10 and 19 GC pair}
assign (residue 19 and name h41)(residue 10 and name o6) 1.7 .1 .1
assign (residue 19 and name n3)(residue 10 and name h21) 3.0 .1 .1
assign (residue 19 and name o2)(residue 10 and name h21) 2.0 .1 .1
assign (residue 19 and name n3)(residue 10 and name h1) 1.9 .1 .1

 {base pairing between 11 and 18 AU pair}
assign (residue 18 and name h2)(residue 11 and name o2) 3.2 .1 .1
assign (residue 18 and name n1)(residue 11 and name h3) 1.9 .1 .1
assign (residue 18 and name h61)(residue 11 and name o4) 1.8 .1 .1
assign (residue 18 and name h2)(residue 11 and name h3) 2.9 .1 .1

 {base pairing between 12 and 17 CG pair}
assign (residue 12 and name h41)(residue 17 and name o6) 1.7 .1 .1
assign (residue 12 and name n3)(residue 17 and name h21) 3.0 .1 .1
assign (residue 12 and name o2)(residue 17 and name h21) 2.0 .1 .1
assign (residue 12 and name n3)(residue 17 and name h1) 1.9 .1 .1

 {base 13-16: UUCG tetraloop, fill in from literature ...}
assign (residue 13 and name o2)(residue 16 and name h1) 1.9 .2 .2
assign (residue 13 and name o2)(residue 16 and name h21) 2.4 .2 .2
assign (residue 13 and name h3)(residue 16 and name h21) 3.8 .2 .2
assign (residue 13 and name h3)(residue 16 and name h1) 4.4 .2 .2

 {end of base pairing constrains; 49 total}

 {experimental constraints}

 {constraints for residue 1 from expt}
assign (residue 1 and name h8)(residue 1 and name h1') 2.0 0.0 3.0
assign (residue 1 and name h8)(residue 1 and name h2'') 2.0 0.0 2.0

 {constraints for residue 1 to 2 from expt}
assign (residue 1 and name h1')(residue 2 and name h8) 2.0 0.0 2.0
assign (residue 1 and name h2'')(residue 2 and name h8) 1.8 0.0 1.4
assign (residue 1 and name h2'')(residue 2 and name h1') 2.5 0.0 2.5
assign (residue 1 and name h3')(residue 2 and name h8) 2.0 0.0 2.0
assign (residue 1 and name h4')(residue 2 and name h8) 3.0 0.0 4.0
assign (residue 1 and name h8)(residue 2 and name h8) 2.5 0.0 2.0

 {constraints for residue 2 from expt}
assign (residue 2 and name h8)(residue 2 and name h1') 2.0 0.0 2.0
assign (residue 2 and name h8)(residue 2 and name h2'') 2.0 0.0 3.0

 {constraints for residue 2 to 3 from expt}
assign (residue 2 and name h1')(residue 3 and name h8) 2.5 0.0 2.5
assign (residue 2 and name h2'')(residue 3 and name h8) 1.8 0.0 1.4
assign (residue 2 and name h2'')(residue 3 and name h1') 2.5 0.0 2.5
assign (residue 2 and name h3')(residue 3 and name h8) 1.8 0.0 1.4
assign (residue 2 and name h4')(residue 3 and name h8) 3.0 0.0 4.0 { overl. }
assign (residue 2 and name h8)(residue 3 and name h8) 2.5 0.0 2.5

 {constraints for residue 3 from expt}
assign (residue 3 and name h8)(residue 3 and name h1') 2.0 0.0 2.0
assign (residue 3 and name h8)(residue 3 and name h2'') 2.0 0.0 3.0
assign (residue 3 and name h2)(residue 3 and name h1') 3.0 0.0 4.0

 {constraints for residue 3 to 4 from expt}
assign (residue 3 and name h1')(residue 4 and name h8) 2.5 0.0 2.5
assign (residue 3 and name h2'')(residue 4 and name h8) 1.8 0.0 1.4
assign (residue 3 and name h2'')(residue 4 and name h1') 3.0 0.0 4.0
assign (residue 3 and name h3')(residue 4 and name h8) 2.0 0.0 2.0
assign (residue 3 and name h4')(residue 4 and name h8) 3.0 0.0 4.0
assign (residue 3 and name h8)(residue 4 and name h8) 2.5 0.0 2.5
assign (residue 3 and name h2)(residue 4 and name h1') 2.0 0.0 2.0
assign (residue 3 and name h2)(residue 4 and name h2) 2.0 0.0 3.0

 {constraints for residue 3 to 26 from expt}
assign (residue 3 and name h2)(residue 26 and name h1') 2.0 0.0 2.0

 {constraints for residue 4 from expt}
assign (residue 4 and name h8)(residue 4 and name h1') 2.0 0.0 2.0
assign (residue 4 and name h8)(residue 4 and name h2'') 2.0 0.0 3.0
assign (residue 4 and name h2)(residue 4 and name h1') 3.0 0.0 4.0

 {constraints for residue 4 to 5 from expt}
assign (residue 4 and name h1')(residue 5 and name h8) 2.5 0.0 2.5
assign (residue 4 and name h1')(residue 5 and name h1') 2.5 0.0 2.5
assign (residue 4 and name h2'')(residue 5 and name h8) 1.8 0.0 1.4
assign (residue 4 and name h2'')(residue 5 and name h1') 2.5 0.0 2.5
assign (residue 4 and name h3')(residue 5 and name h8) 2.5 0.0 2.5
assign (residue 4 and name h4')(residue 5 and name h8) 3.0 0.0 4.0
assign (residue 4 and name h8)(residue 5 and name h8) 2.5 0.0 2.5
assign (residue 4 and name h2)(residue 5 and name h1') 2.0 0.0 2.0
assign (residue 4 and name h2)(residue 5 and name h8) 3.0 0.0 4.0

 {constraints for residue 4 to 25 from expt}
assign (residue 4 and name h2)(residue 25 and name h1') 2.0 0.0 2.0

 {constraints for residue 5 from expt}
assign (residue 5 and name h8)(residue 5 and name h1') 2.0 0.0 2.0
assign (residue 5 and name h8)(residue 5 and name h2'') 2.0 0.0 3.0

 {constraints for residue 5 to 6 from expt}
assign (residue 5 and name h1')(residue 6 and name h6) 2.5 0.0 2.5
assign (residue 5 and name h1')(residue 6 and name h5) 3.0 0.0 3.0
assign (residue 5 and name h2'')(residue 6 and name h6) 1.8 0.0 2.0
assign (residue 5 and name h2'')(residue 6 and name h5) 2.5 0.0 2.5
assign (residue 5 and name h3')(residue 6 and name h6) 2.5 0.0 2.5 { overl. }
assign (residue 5 and name h3')(residue 6 and name h5) 2.5 0.0 2.5 
assign (residue 5 and name h4')(residue 6 and name h6) 3.0 0.0 4.0
assign (residue 5 and name h8)(residue 6 and name h6) 2.0 0.0 2.0
assign (residue 5 and name h8)(residue 6 and name h5) 2.0 0.0 2.0

 {constraints for residue 6 from expt}
assign (residue 6 and name h1')(residue 6 and name h6) 2.0 0.0 2.0
assign (residue 6 and name h2'')(residue 6 and name h6) 1.8 0.0 2.0

 {constraints for residue 6 to 7 from expt}
assign (residue 6 and name h1')(residue 7 and name h6) 3.0 0.0 4.0
assign (residue 6 and name h2'')(residue 7 and name h6) 3.0 0.0 4.0 { overl. }

 {constraints for residue 6 to 8 from expt}
assign (residue 6 and name h1')(residue 8 and name h6) 3.0 0.0 4.0
assign (residue 6 and name h2'')(residue 8 and name h6) 2.5 0.0 2.5
assign (residue 6 and name h2'')(residue 8 and name h5) 2.0 0.0 2.0
assign (residue 6 and name h4')(residue 8 and name h6) 3.0 0.0 4.0 { overl. }
assign (residue 6 and name h6)(residue 8 and name h6) 2.5 0.0 2.5
assign (residue 6 and name h6)(residue 8 and name h5) 3.0 0.0 4.0 
assign (residue 6 and name h5)(residue 8 and name h5) 3.0 0.0 4.0 

 {constraints for residue 7 from expt}
assign (residue 7 and name h1')(residue 7 and name h6) 2.0 0.0 2.0
assign (residue 7 and name h2'')(residue 7 and name h5) 2.5 0.0 2.5

 {constraints for residue 7 to 8 from expt}
assign (residue 7 and name h6)(residue 8 and name h5) 2.5 0.0 2.5 
assign (residue 7 and name h2'')(residue 8 and name h6) 2.0 0.0 2.0 
assign (residue 7 and name h3')(residue 8 and name h6) 2.5 0.0 2.5 
assign (residue 7 and name h4')(residue 8 and name h6) 2.5 0.0 2.5 

 {constraints for residue 8 from expt}
assign (residue 8 and name h6)(residue 8 and name h1') 2.0 0.0 2.0
assign (residue 8 and name h6)(residue 8 and name h2'') 1.8 0.0 2.0
assign (residue 8 and name h5)(residue 8 and name h1') 3.0 0.0 4.0

 {constraints for residue 8 to 9 from expt}
assign (residue 8 and name h1')(residue 9 and name h8) 2.5 0.0 2.5
assign (residue 8 and name h1')(residue 9 and name h1') 3.0 0.0 4.0
assign (residue 8 and name h2'')(residue 9 and name h8) 1.8 0.0 1.4
assign (residue 8 and name h2'')(residue 9 and name h1') 2.5 0.0 2.5
assign (residue 8 and name h3')(residue 9 and name h8) 2.5 0.0 2.5 { overl. }
assign (residue 8 and name h4')(residue 9 and name h8) 3.0 0.0 4.0 { overl. }
assign (residue 8 and name h6)(residue 9 and name h8) 2.5 0.0 2.5 

 {constraints for residue 9 from expt}
assign (residue 9 and name h8)(residue 9 and name h1') 2.5 0.0 2.5
assign (residue 9 and name h8)(residue 9 and name h2'') 2.5 0.0 2.5

 {constraints for residue 9 to 10 from expt}
assign (residue 9 and name h1')(residue 10 and name h8) 2.5 0.0 2.5
assign (residue 9 and name h2'')(residue 10 and name h8) 1.8 0.0 1.4
assign (residue 9 and name h2'')(residue 10 and name h1') 2.5 0.0 2.5
assign (residue 9 and name h3')(residue 10 and name h8) 2.0 0.0 2.0
assign (residue 9 and name h4')(residue 10 and name h8) 3.0 0.0 4.0
assign (residue 9 and name h8)(residue 10 and name h8) 2.5 0.0 2.5

 {constraints for residue 10 from expt}
assign (residue 9 and name h8)(residue 9 and name h1') 2.5 0.0 2.5
assign (residue 9 and name h8)(residue 9 and name h2'') 2.5 0.0 2.5

 {constraints for residue 10 to 11 from expt}
assign (residue 10 and name h1')(residue 11 and name h6) 2.5 0.0 2.5
assign (residue 10 and name h1')(residue 11 and name h5) 3.0 0.0 3.0
assign (residue 10 and name h2'')(residue 11 and name h6) 1.8 0.0 1.4
assign (residue 10 and name h2'')(residue 11 and name h5) 2.0 0.0 2.0
assign (residue 10 and name h2'')(residue 11 and name h1') 2.5 0.0 2.5 
assign (residue 10 and name h3')(residue 11 and name h6) 2.0 0.0 2.0 { ~= H2' }
assign (residue 10 and name h8)(residue 11 and name h6) 2.5 0.0 2.5
assign (residue 10 and name h8)(residue 11 and name h5) 2.0 0.0 2.0

 {constraints for residue 11 from expt}
assign (residue 11 and name h6)(residue 11 and name h1') 2.0 0.0 2.0
assign (residue 11 and name h6)(residue 11 and name h2'') 2.5 0.0 2.5
assign (residue 11 and name h5)(residue 11 and name h1') 3.0 0.0 4.0

 {constraints for residue 11 to 12 from expt}
assign (residue 11 and name h1')(residue 12 and name h6) 2.5 0.0 2.5
assign (residue 11 and name h2'')(residue 12 and name h1') 2.5 0.0 2.5
assign (residue 11 and name h2'')(residue 12 and name h6) 1.8 0.0 1.4
assign (residue 11 and name h2'')(residue 12 and name h5) 2.0 0.0 2.0
assign (residue 11 and name h3')(residue 12 and name h6) 2.0 0.0 2.0
assign (residue 11 and name h4')(residue 12 and name h6) 2.5 0.0 2.5
assign (residue 11 and name h6)(residue 12 and name h6) 3.0 0.0 4.0
assign (residue 11 and name h6)(residue 12 and name h5) 2.5 0.0 2.5
assign (residue 11 and name h5)(residue 12 and name h5) 2.0 0.0 2.0

 {constraints for residue 12 from expt}
assign (residue 12 and name h6)(residue 12 and name h1') 2.0 0.0 2.0
assign (residue 12 and name h6)(residue 12 and name h2'') 2.5 0.0 2.5

 {constraints for residue 12 to 13 from expt}
assign (residue 12 and name h1')(residue 13 and name h6) 2.5 0.0 2.5
assign (residue 12 and name h2'')(residue 13 and name h1') 3.0 0.0 4.0
assign (residue 12 and name h2'')(residue 13 and name h6) 1.8 0.0 1.4
assign (residue 12 and name h3')(residue 13 and name h6) 2.0 0.0 3.0
assign (residue 12 and name h4')(residue 13 and name h6) 3.0 0.0 4.0
assign (residue 12 and name h6)(residue 13 and name h6) 3.0 0.0 4.0
assign (residue 12 and name h6)(residue 13 and name h5) 2.5 0.0 2.5
assign (residue 12 and name h5)(residue 13 and name h5) 2.0 0.0 2.0

 {constraints for residue 13 from expt}
assign (residue 13 and name h6)(residue 13 and name h1') 2.0 0.0 2.0
assign (residue 13 and name h6)(residue 13 and name h2'') 2.5 0.0 2.5

 {constraints for residue 13 to 14 from expt}
assign (residue 13 and name h1')(residue 14 and name h5) 3.0 0.0 4.0
assign (residue 13 and name h3')(residue 14 and name h5) 3.0 0.0 4.0
assign (residue 13 and name h4')(residue 14 and name h5) 2.0 0.0 2.0
assign (residue 13 and name h2'')(residue 14 and name h6) 3.0 0.0 4.0

 {constraints for residue 13 to 15 from expt}
assign (residue 13 and name h1')(residue 14 and name h5) 2.5 0.0 2.5
assign (residue 13 and name h2'')(residue 14 and name h5) 2.0 0.0 2.0
assign (residue 13 and name h2'')(residue 14 and name h6) 3.0 0.0 4.0
assign (residue 13 and name h6)(residue 14 and name h5) 3.0 0.0 4.0
assign (residue 13 and name h3')(residue 15 and name h5) 3.0 0.0 4.0

 {constraints for residue 14 from expt}
assign (residue 14 and name h6)(residue 14 and name h1') 2.0 0.0 2.0
assign (residue 14 and name h6)(residue 14 and name h2'') 1.8 0.0 1.4

 {constraints for residue 14 to 15 from expt}
assign (residue 14 and name h2'')(residue 15 and name h6) 2.5 0.0 2.5
assign (residue 14 and name h2'')(residue 15 and name h5) 2.5 0.0 2.5
assign (residue 14 and name h6)(residue 15 and name h6) 2.0 0.0 2.0

assign (residue 14 and name h2'')(residue 15 and name h5) 2.5 0.0 2.5
assign (residue 14 and name h3')(residue 15 and name h5) 2.0 0.0 2.0
assign (residue 14 and name h4')(residue 15 and name h5) 2.5 0.0 2.5
assign (residue 14 and name h5')(residue 15 and name h5) 2.0 0.0 2.0
assign (residue 14 and name h5'')(residue 15 and name h5) 2.0 0.0 2.0

 {constraints for residue 15 from expt}
assign (residue 15 and name h6)(residue 15 and name h1') 2.5 0.0 2.5
assign (residue 15 and name h6)(residue 15 and name h2'') 2.0 0.0 2.0

assign (residue 15 and name h5)(residue 15 and name h2'') 2.5 0.0 2.5

 {constraints for residue 15 to 16 from expt}
assign (residue 15 and name h3')(residue 16 and name h1') 3.0 0.0 4.0
assign (residue 15 and name h4')(residue 16 and name h1') 3.0 0.0 4.0
assign (residue 15 and name h4')(residue 16 and name h3') 3.0 0.0 4.0

 {constraints for residue 16 from expt - syn}
assign (residue 16 and name h8)(residue 16 and name h1') 1.8 0.0 1.4
assign (residue 16 and name h8)(residue 16 and name h2'') 2.5 0.0 2.5

 {constraints for residue 16 to 17 from expt}
assign (residue 16 and name h2'')(residue 17 and name h8) 2.5 0.0 2.5
assign (residue 16 and name h3')(residue 17 and name h8) 2.5 0.0 2.5
assign (residue 16 and name h8)(residue 17 and name h8) 2.5 0.0 2.5

 {constraints for residue 17 from expt}
assign (residue 17 and name h8)(residue 17 and name h1') 2.0 0.0 2.0
assign (residue 17 and name h8)(residue 17 and name h2'') 2.5 0.0 2.5

 {constraints for residue 17 to 18 from expt}
assign (residue 17 and name h1')(residue 18 and name h8) 2.5 0.0 2.5
assign (residue 17 and name h2'')(residue 18 and name h1') 2.5 0.0 2.5
assign (residue 17 and name h2'')(residue 18 and name h8) 1.8 0.0 1.4
assign (residue 17 and name h8)(residue 18 and name h8) 2.0 0.0 2.0

 {constraints for residue 18 from expt}
assign (residue 18 and name h8)(residue 18 and name h1') 2.5 0.0 2.5
assign (residue 18 and name h8)(residue 18 and name h2'') 2.5 0.0 2.5
assign (residue 18 and name h2)(residue 18 and name h1') 3.0 0.0 4.0

 {constraints for residue 18 to 19 from expt}
assign (residue 18 and name h1')(residue 19 and name h1') 3.0 0.0 4.0
assign (residue 18 and name h1')(residue 19 and name h5) 3.0 0.0 4.0
assign (residue 18 and name h1')(residue 19 and name h6) 2.5 0.0 2.5
assign (residue 18 and name h2'')(residue 19 and name h1') 2.5 0.0 2.5
assign (residue 18 and name h2'')(residue 19 and name h5) 3.0 0.0 4.0
assign (residue 18 and name h2'')(residue 19 and name h6) 2.0 0.0 2.0
assign (residue 18 and name h3')(residue 19 and name h6) 2.5 0.0 2.5
assign (residue 18 and name h8)(residue 19 and name h5) 2.5 0.0 2.5
assign (residue 18 and name h8)(residue 19 and name h6) 2.5 0.0 2.5
assign (residue 18 and name h2)(residue 19 and name h1') 2.0 0.0 2.0
assign (residue 18 and name h2)(residue 19 and name h6) 3.0 0.0 4.0

 {constraints for residue 18 to 12 from expt}
assign (residue 18 and name h2)(residue 12 and name h1') 2.0 0.0 2.0

 {constraints for residue 19 from expt}
assign (residue 19 and name h6)(residue 19 and name h1') 2.0 0.0 2.0
assign (residue 19 and name h6)(residue 19 and name h2'') 2.5 0.0 2.5
assign (residue 19 and name h5)(residue 19 and name h1') 3.0 0.0 4.0

 {constraints for residue 19 to 20 from expt}
assign (residue 19 and name h1')(residue 20 and name h1') 3.0 0.0 4.0
assign (residue 19 and name h1')(residue 20 and name h5) 3.0 0.0 4.0
assign (residue 19 and name h1')(residue 20 and name h6) 2.5 0.0 2.5
assign (residue 19 and name h2'')(residue 20 and name h1') 2.5 0.0 2.5
assign (residue 19 and name h2'')(residue 20 and name h5) 2.5 0.0 2.5
assign (residue 19 and name h2'')(residue 20 and name h6) 2.0 0.0 2.0
assign (residue 19 and name h3')(residue 20 and name h6) 2.5 0.0 2.5
assign (residue 19 and name h4')(residue 20 and name h6) 2.5 0.0 2.5
assign (residue 19 and name h5)(residue 20 and name h5) 2.5 0.0 2.5
assign (residue 19 and name h5)(residue 20 and name h6) 3.0 0.0 4.0
assign (residue 19 and name h6)(residue 20 and name h5) 2.5 0.0 2.5
assign (residue 19 and name h6)(residue 20 and name h6) 2.5 0.0 2.5

 {constraints for residue 20 from expt}
assign (residue 20 and name h6)(residue 20 and name h1') 2.0 0.0 2.0
assign (residue 20 and name h6)(residue 20 and name h2'') 2.5 0.0 2.5
assign (residue 20 and name h5)(residue 20 and name h1') 3.0 0.0 4.0

 {constraints for residue 20 to 21 from expt}
assign (residue 20 and name h1')(residue 21 and name h8) 2.5 0.0 2.5
assign (residue 20 and name h2'')(residue 21 and name h1') 2.5 0.0 2.5
assign (residue 20 and name h2'')(residue 21 and name h8) 1.8 0.0 1.4
assign (residue 20 and name h3')(residue 21 and name h8) 2.0 0.0 2.0
assign (residue 20 and name h5)(residue 21 and name h8) 3.0 0.0 4.0
assign (residue 20 and name h6)(residue 21 and name h8) 2.5 0.0 2.5

 {constraints for residue 21 from expt}
assign (residue 21 and name h8)(residue 21 and name h1') 2.0 0.0 2.0
assign (residue 21 and name h8)(residue 21 and name h2'') 2.5 0.0 2.5

 {constraints for residue 21 to 22 from expt}
assign (residue 21 and name h1')(residue 22 and name h8) 2.0 0.0 3.0
assign (residue 21 and name h2'')(residue 22 and name h1') 3.0 0.0 4.0
assign (residue 21 and name h2'')(residue 22 and name h8) 1.8 0.0 1.4
assign (residue 21 and name h3')(residue 22 and name h8) 2.0 0.0 2.0
assign (residue 21 and name h4')(residue 22 and name h8) 2.5 0.0 2.5
assign (residue 21 and name h8)(residue 22 and name h8) 2.5 0.0 2.5

 {constraints for residue 22 from expt}
assign (residue 22 and name h8)(residue 22 and name h1') 2.0 0.0 2.0
assign (residue 22 and name h8)(residue 22 and name h2'') 2.5 0.0 2.5
assign (residue 22 and name h8)(residue 22 and name h3') 2.5 0.0 2.5

 {constraints for residue 22 to 23 from expt}
assign (residue 22 and name h1')(residue 23 and name h1') 3.0 0.0 4.0
assign (residue 22 and name h1')(residue 23 and name h5) 3.0 0.0 4.0
assign (residue 22 and name h1')(residue 23 and name h6) 2.5 0.0 2.5
assign (residue 22 and name h2'')(residue 23 and name h1') 2.5 0.0 2.5
assign (residue 22 and name h2'')(residue 23 and name h5) 2.5 0.0 2.5
assign (residue 22 and name h2'')(residue 23 and name h6) 2.0 0.0 2.0
assign (residue 22 and name h3')(residue 23 and name h6) 2.5 0.0 2.5
assign (residue 22 and name h8)(residue 23 and name h5) 2.5 0.0 2.5
assign (residue 22 and name h8)(residue 23 and name h6) 2.5 0.0 2.5

 {constraints for residue 23 from expt}
assign (residue 23 and name h6)(residue 23 and name h1') 2.0 0.0 2.0
assign (residue 23 and name h6)(residue 23 and name h2'') 2.5 0.0 2.5
assign (residue 23 and name h5)(residue 23 and name h1') 3.0 0.0 4.0

 {constraints for residue 23 to 24 from expt}
assign (residue 23 and name h1')(residue 24 and name h5) 3.0 0.0 4.0
assign (residue 23 and name h1')(residue 24 and name h6) 2.5 0.0 2.5
assign (residue 23 and name h2'')(residue 24 and name h1') 3.0 0.0 4.0
assign (residue 23 and name h2'')(residue 24 and name h5) 3.0 0.0 4.0
assign (residue 23 and name h2'')(residue 24 and name h6) 1.8 0.0 1.4
assign (residue 23 and name h3')(residue 24 and name h6) 2.5 0.0 2.5 { overl. }
assign (residue 23 and name h5)(residue 24 and name h5) 2.5 0.0 2.5
assign (residue 23 and name h5)(residue 24 and name h6) 3.0 0.0 4.0
assign (residue 23 and name h6)(residue 24 and name h5) 3.0 0.0 4.0
assign (residue 23 and name h6)(residue 24 and name h6) 2.5 0.0 2.5

 {constraints for residue 24 from expt}
assign (residue 24 and name h6)(residue 24 and name h1') 2.5 0.0 2.5
assign (residue 24 and name h6)(residue 24 and name h2'') 2.5 0.0 2.5
assign (residue 24 and name h5)(residue 24 and name h1') 3.0 0.0 4.0

 {constraints for residue 24 to 25 from expt}
assign (residue 24 and name h1')(residue 25 and name h5) 3.0 0.0 4.0
assign (residue 24 and name h1')(residue 25 and name h6) 2.5 0.0 2.5
assign (residue 24 and name h2'')(residue 25 and name h1') 3.0 0.0 4.0
assign (residue 24 and name h2'')(residue 25 and name h5) 3.0 0.0 4.0
assign (residue 24 and name h2'')(residue 25 and name h6) 1.8 0.0 1.4
assign (residue 24 and name h3')(residue 25 and name h6) 2.0 0.0 2.0 { ~= 2' }
assign (residue 24 and name h5)(residue 25 and name h5) 3.0 0.0 4.0
assign (residue 24 and name h5)(residue 25 and name h6) 3.0 0.0 4.0
assign (residue 24 and name h6)(residue 25 and name h5) 3.0 0.0 4.0
assign (residue 24 and name h6)(residue 25 and name h6) 3.0 0.0 4.0

 {constraints for residue 25 from expt}
assign (residue 25 and name h6)(residue 25 and name h1') 2.5 0.0 2.5
assign (residue 25 and name h6)(residue 25 and name h2'') 2.5 0.0 2.5
assign (residue 25 and name h5)(residue 25 and name h1') 3.0 0.0 4.0

 {constraints for residue 25 to 26 from expt}
assign (residue 25 and name h1')(residue 26 and name h6) 2.5 0.0 2.5
assign (residue 25 and name h2'')(residue 26 and name h1') 3.0 0.0 4.0
assign (residue 25 and name h2'')(residue 26 and name h5) 3.0 0.0 4.0
assign (residue 25 and name h2'')(residue 26 and name h6) 2.0 0.0 2.0
assign (residue 25 and name h3')(residue 26 and name h6) 2.5 0.0 2.5
assign (residue 25 and name h5)(residue 26 and name h5) 2.5 0.0 2.5
assign (residue 25 and name h5)(residue 26 and name h6) 3.0 0.0 4.0
assign (residue 25 and name h6)(residue 26 and name h5) 2.5 0.0 2.5
assign (residue 25 and name h6)(residue 26 and name h6) 2.5 0.0 2.5

 {constraints for residue 26 from expt}
assign (residue 26 and name h6)(residue 26 and name h1') 2.5 0.0 2.5
assign (residue 26 and name h6)(residue 26 and name h2'') 2.5 0.0 2.5

 {constraints for residue 26 to 27 from expt}
assign (residue 26 and name h1')(residue 27 and name h6) 2.5 0.0 2.5
assign (residue 26 and name h2'')(residue 27 and name h1') 3.0 0.0 4.0
assign (residue 26 and name h2'')(residue 27 and name h5) 2.5 0.0 2.5
assign (residue 26 and name h2'')(residue 27 and name h6) 2.0 0.0 2.0
assign (residue 26 and name h3')(residue 27 and name h6) 2.5 0.0 2.5
assign (residue 26 and name h4')(residue 27 and name h6) 3.0 0.0 4.0
assign (residue 26 and name h5)(residue 27 and name h5) 2.5 0.0 2.5
assign (residue 26 and name h6)(residue 27 and name h5) 2.5 0.0 2.5
assign (residue 26 and name h6)(residue 27 and name h6) 2.5 0.0 2.5

 {constraints for residue 27 from expt}
assign (residue 27 and name h6)(residue 27 and name h1') 2.5 0.0 2.5
assign (residue 27 and name h6)(residue 27 and name h2'') 2.5 0.0 2.5
assign (residue 27 and name h6)(residue 27 and name h1') 3.0 0.0 4.0

 {end of experimental constraints; 65 intra, 172 inter, 237 total}

 {end of distance restraints; 286 total}

{===================================== 8< ====================================}

{TORSION ANGLE CONSTRAINTS FOR P4M}

{Last modified Oct 9 1998: all angles}
{Last modified Jul 24 2000: prepared for PDB submission}

 { enforce planarity of base amino groups }

{Keep G amino groups in the plane of the base}
assign (residue 1 and name h22)(residue 1 and name n2)
    (residue 1 and name c2)(residue 1 and name n3) 10 0 5 2
assign (residue 2 and name h22)(residue 2 and name n2)
    (residue 2 and name c2)(residue 2 and name n3) 10 0 5 2
assign (residue 5 and name h22)(residue 5 and name n2)
    (residue 5 and name c2)(residue 5 and name n3) 10 0 5 2
assign (residue 9 and name h22)(residue 9 and name n2)
    (residue 9 and name c2)(residue 9 and name n3) 10 0 5 2
assign (residue 10 and name h22)(residue 10 and name n2)
    (residue 10 and name c2)(residue 10 and name n3) 10 0 5 2
assign (residue 16 and name h22)(residue 16 and name n2)
    (residue 16 and name c2)(residue 16 and name n3) 10 0 5 2
assign (residue 17 and name h22)(residue 17 and name n2)
    (residue 17 and name c2)(residue 17 and name n3) 10 0 5 2
assign (residue 21 and name h22)(residue 21 and name n2)
    (residue 21 and name c2)(residue 21 and name n3) 10 0 5 2
assign (residue 22 and name h22)(residue 22 and name n2)
    (residue 22 and name c2)(residue 22 and name n3) 10 0 5 2

{Keep C amino groups in the plane of the base}
assign (residue 8 and name h42)(residue 8 and name n4)
    (residue 8 and name c4)(residue 8 and name c5) 10 0 5 2
assign (residue 12 and name h42)(residue 12 and name n4)
    (residue 12 and name c4)(residue 12 and name c5) 10 0 5 2
assign (residue 15 and name h42)(residue 15 and name n4)
    (residue 15 and name c4)(residue 15 and name c5) 10 0 5 2
assign (residue 19 and name h42)(residue 19 and name n4)
    (residue 19 and name c4)(residue 19 and name c5) 10 0 5 2
assign (residue 20 and name h42)(residue 20 and name n4)
    (residue 20 and name c4)(residue 20 and name c5) 10 0 5 2
assign (residue 23 and name h42)(residue 23 and name n4)
    (residue 23 and name c4)(residue 23 and name c5) 10 0 5 2
assign (residue 26 and name h42)(residue 26 and name n4)
    (residue 26 and name c4)(residue 26 and name c5) 10 0 5 2
assign (residue 27 and name h42)(residue 27 and name n4)
    (residue 27 and name c4)(residue 27 and name c5) 10 0 5 2

{Keep A amino groups in the plane of the base}
assign (residue 3 and name h62)(residue 3 and name n6)
    (residue 3 and name c6)(residue 3 and name c5) 10 0 5 2
assign (residue 4 and name h62)(residue 4 and name n6)
    (residue 4 and name c6)(residue 4 and name c5) 10 0 5 2
assign (residue 18 and name h62)(residue 18 and name n6)
    (residue 18 and name c6)(residue 18 and name c5) 10 0 5 2

 { end of amino planarity restraints, 20 total }

        { ribose pucker constraints }

{Make some nucleotides c3'-endo based on 2JH1'H2''}
{modified to restrain v0, v1,v2, and v3 instead of delta}

assign (residue 1 and name c4')(residue 1 and name o4')
    (residue 1 and name c1')(residue 1 and name c2') 2 0 5 2
assign (residue 1 and name o4')(residue 1 and name c1')
    (residue 1 and name c2')(residue 1 and name c3') 2 -22 5 2
assign (residue 1 and name c1')(residue 1 and name c2')
    (residue 1 and name c3')(residue 1 and name c4') 2 36 5 2 
assign (residue 1 and name c2')(residue 1 and name c3')
    (residue 1 and name c4')(residue 1 and name o4') 2 -36 5 2 

assign (residue 2 and name c4')(residue 2 and name o4')
    (residue 2 and name c1')(residue 2 and name c2') 2 0 5 2
assign (residue 2 and name o4')(residue 2 and name c1')
    (residue 2 and name c2')(residue 2 and name c3') 2 -22 5 2
assign (residue 2 and name c1')(residue 2 and name c2')
    (residue 2 and name c3')(residue 2 and name c4') 2 36 5 2 
assign (residue 2 and name c2')(residue 2 and name c3')
    (residue 2 and name c4')(residue 2 and name o4') 2 -36 5 2 

assign (residue 3 and name c4')(residue 3 and name o4')
    (residue 3 and name c1')(residue 3 and name c2') 2 0 5 2
assign (residue 3 and name o4')(residue 3 and name c1')
    (residue 3 and name c2')(residue 3 and name c3') 2 -22 5 2
assign (residue 3 and name c1')(residue 3 and name c2')
    (residue 3 and name c3')(residue 3 and name c4') 2 36 5 2 
assign (residue 3 and name c2')(residue 3 and name c3')
    (residue 3 and name c4')(residue 3 and name o4') 2 -36 5 2 

assign (residue 4 and name c4')(residue 4 and name o4')
    (residue 4 and name c1')(residue 4 and name c2') 2 0 5 2
assign (residue 4 and name o4')(residue 4 and name c1')
    (residue 4 and name c2')(residue 4 and name c3') 2 -22 5 2
assign (residue 4 and name c1')(residue 4 and name c2')
    (residue 4 and name c3')(residue 4 and name c4') 2 36 5 2 
assign (residue 4 and name c2')(residue 4 and name c3')
    (residue 4 and name c4')(residue 4 and name o4') 2 -36 5 2 

assign (residue 5 and name c4')(residue 5 and name o4')
    (residue 5 and name c1')(residue 5 and name c2') 2 0 5 2
assign (residue 5 and name o4')(residue 5 and name c1')
    (residue 5 and name c2')(residue 5 and name c3') 2 -22 5 2
assign (residue 5 and name c1')(residue 5 and name c2')
    (residue 5 and name c3')(residue 5 and name c4') 2 36 5 2 
assign (residue 5 and name c2')(residue 5 and name c3')
    (residue 5 and name c4')(residue 5 and name o4') 2 -36 5 2 

assign (residue 8 and name c4')(residue 8 and name o4')
    (residue 8 and name c1')(residue 8 and name c2') 2 0 5 2
assign (residue 8 and name o4')(residue 8 and name c1')
    (residue 8 and name c2')(residue 8 and name c3') 2 -22 5 2
assign (residue 8 and name c1')(residue 8 and name c2')
    (residue 8 and name c3')(residue 8 and name c4') 2 36 5 2 
assign (residue 8 and name c2')(residue 8 and name c3')
    (residue 8 and name c4')(residue 8 and name o4') 2 -36 5 2 

assign (residue 9 and name c4')(residue 9 and name o4')
    (residue 9 and name c1')(residue 9 and name c2') 2 0 5 2
assign (residue 9 and name o4')(residue 9 and name c1')
    (residue 9 and name c2')(residue 9 and name c3') 2 -22 5 2
assign (residue 9 and name c1')(residue 9 and name c2')
    (residue 9 and name c3')(residue 9 and name c4') 2 36 5 2 
assign (residue 9 and name c2')(residue 9 and name c3')
    (residue 9 and name c4')(residue 9 and name o4') 2 -36 5 2 

assign (residue 10 and name c4')(residue 10 and name o4')
    (residue 10 and name c1')(residue 10 and name c2') 2 0 5 2
assign (residue 10 and name o4')(residue 10 and name c1')
    (residue 10 and name c2')(residue 10 and name c3') 2 -22 5 2
assign (residue 10 and name c1')(residue 10 and name c2')
    (residue 10 and name c3')(residue 10 and name c4') 2 36 5 2 
assign (residue 10 and name c2')(residue 10 and name c3')
    (residue 10 and name c4')(residue 10 and name o4') 2 -36 5 2 

assign (residue 11 and name c4')(residue 11 and name o4')
    (residue 11 and name c1')(residue 11 and name c2') 2 0 5 2
assign (residue 11 and name o4')(residue 11 and name c1')
    (residue 11 and name c2')(residue 11 and name c3') 2 -22 5 2
assign (residue 11 and name c1')(residue 11 and name c2')
    (residue 11 and name c3')(residue 11 and name c4') 2 36 5 2 
assign (residue 11 and name c2')(residue 11 and name c3')
    (residue 11 and name c4')(residue 11 and name o4') 2 -36 5 2 

assign (residue 12 and name c4')(residue 12 and name o4')
    (residue 12 and name c1')(residue 12 and name c2') 2 0 5 2
assign (residue 12 and name o4')(residue 12 and name c1')
    (residue 12 and name c2')(residue 12 and name c3') 2 -22 5 2
assign (residue 12 and name c1')(residue 12 and name c2')
    (residue 12 and name c3')(residue 12 and name c4') 2 36 5 2 
assign (residue 12 and name c2')(residue 12 and name c3')
    (residue 12 and name c4')(residue 12 and name o4') 2 -36 5 2 

assign (residue 13 and name c4')(residue 13 and name o4')
    (residue 13 and name c1')(residue 13 and name c2') 2 0 5 2
assign (residue 13 and name o4')(residue 13 and name c1')
    (residue 13 and name c2')(residue 13 and name c3') 2 -22 5 2
assign (residue 13 and name c1')(residue 13 and name c2')
    (residue 13 and name c3')(residue 13 and name c4') 2 36 5 2 
assign (residue 13 and name c2')(residue 13 and name c3')
    (residue 13 and name c4')(residue 13 and name o4') 2 -36 5 2 


assign (residue 16 and name c4')(residue 16 and name o4')
    (residue 16 and name c1')(residue 16 and name c2') 2 0 5 2
assign (residue 16 and name o4')(residue 16 and name c1')
    (residue 16 and name c2')(residue 16 and name c3') 2 -22 5 2
assign (residue 16 and name c1')(residue 16 and name c2')
    (residue 16 and name c3')(residue 16 and name c4') 2 36 5 2 
assign (residue 16 and name c2')(residue 16 and name c3')
    (residue 16 and name c4')(residue 16 and name o4') 2 -36 5 2

assign (residue 17 and name c4')(residue 17 and name o4')
    (residue 17 and name c1')(residue 17 and name c2') 2 0 5 2
assign (residue 17 and name o4')(residue 17 and name c1')
    (residue 17 and name c2')(residue 17 and name c3') 2 -22 5 2
assign (residue 17 and name c1')(residue 17 and name c2')
    (residue 17 and name c3')(residue 17 and name c4') 2 36 5 2 
assign (residue 17 and name c2')(residue 17 and name c3')
    (residue 17 and name c4')(residue 17 and name o4') 2 -36 5 2

assign (residue 18 and name c4')(residue 18 and name o4')
    (residue 18 and name c1')(residue 18 and name c2') 2 0 5 2
assign (residue 18 and name o4')(residue 18 and name c1')
    (residue 18 and name c2')(residue 18 and name c3') 2 -22 5 2
assign (residue 18 and name c1')(residue 18 and name c2')
    (residue 18 and name c3')(residue 18 and name c4') 2 36 5 2 
assign (residue 18 and name c2')(residue 18 and name c3')
    (residue 18 and name c4')(residue 18 and name o4') 2 -36 5 2

assign (residue 19 and name c4')(residue 19 and name o4')
    (residue 19 and name c1')(residue 19 and name c2') 2 0 5 2
assign (residue 19 and name o4')(residue 19 and name c1')
    (residue 19 and name c2')(residue 19 and name c3') 2 -22 5 2
assign (residue 19 and name c1')(residue 19 and name c2')
    (residue 19 and name c3')(residue 19 and name c4') 2 36 5 2 
assign (residue 19 and name c2')(residue 19 and name c3')
    (residue 19 and name c4')(residue 19 and name o4') 2 -36 5 2

assign (residue 20 and name c4')(residue 20 and name o4')
    (residue 20 and name c1')(residue 20 and name c2') 2 0 5 2
assign (residue 20 and name o4')(residue 20 and name c1')
    (residue 20 and name c2')(residue 20 and name c3') 2 -22 5 2
assign (residue 20 and name c1')(residue 20 and name c2')
    (residue 20 and name c3')(residue 20 and name c4') 2 36 5 2 
assign (residue 20 and name c2')(residue 20 and name c3')
    (residue 20 and name c4')(residue 20 and name o4') 2 -36 5 2

assign (residue 21 and name c4')(residue 21 and name o4')
    (residue 21 and name c1')(residue 21 and name c2') 2 0 5 2
assign (residue 21 and name o4')(residue 21 and name c1')
    (residue 21 and name c2')(residue 21 and name c3') 2 -22 5 2
assign (residue 21 and name c1')(residue 21 and name c2')
    (residue 21 and name c3')(residue 21 and name c4') 2 36 5 2 
assign (residue 21 and name c2')(residue 21 and name c3')
    (residue 21 and name c4')(residue 21 and name o4') 2 -36 5 2

assign (residue 22 and name c4')(residue 22 and name o4')
    (residue 22 and name c1')(residue 22 and name c2') 2 0 5 2
assign (residue 22 and name o4')(residue 22 and name c1')
    (residue 22 and name c2')(residue 22 and name c3') 2 -22 5 2
assign (residue 22 and name c1')(residue 22 and name c2')
    (residue 22 and name c3')(residue 22 and name c4') 2 36 5 2 
assign (residue 22 and name c2')(residue 22 and name c3')
    (residue 22 and name c4')(residue 22 and name o4') 2 -36 5 2

assign (residue 23 and name c4')(residue 23 and name o4')
    (residue 23 and name c1')(residue 23 and name c2') 2 0 5 2
assign (residue 23 and name o4')(residue 23 and name c1')
    (residue 23 and name c2')(residue 23 and name c3') 2 -22 5 2
assign (residue 23 and name c1')(residue 23 and name c2')
    (residue 23 and name c3')(residue 23 and name c4') 2 36 5 2 
assign (residue 23 and name c2')(residue 23 and name c3')
    (residue 23 and name c4')(residue 23 and name o4') 2 -36 5 2

assign (residue 24 and name c4')(residue 24 and name o4')
    (residue 24 and name c1')(residue 24 and name c2') 2 0 5 2
assign (residue 24 and name o4')(residue 24 and name c1')
    (residue 24 and name c2')(residue 24 and name c3') 2 -22 5 2
assign (residue 24 and name c1')(residue 24 and name c2')
    (residue 24 and name c3')(residue 24 and name c4') 2 36 5 2 
assign (residue 24 and name c2')(residue 24 and name c3')
    (residue 24 and name c4')(residue 24 and name o4') 2 -36 5 2

assign (residue 25 and name c4')(residue 25 and name o4')
    (residue 25 and name c1')(residue 25 and name c2') 2 0 5 2
assign (residue 25 and name o4')(residue 25 and name c1')
    (residue 25 and name c2')(residue 25 and name c3') 2 -22 5 2
assign (residue 25 and name c1')(residue 25 and name c2')
    (residue 25 and name c3')(residue 25 and name c4') 2 36 5 2 
assign (residue 25 and name c2')(residue 25 and name c3')
    (residue 25 and name c4')(residue 25 and name o4') 2 -36 5 2

assign (residue 26 and name c4')(residue 26 and name o4')
    (residue 26 and name c1')(residue 26 and name c2') 2 0 5 2
assign (residue 26 and name o4')(residue 26 and name c1')
    (residue 26 and name c2')(residue 26 and name c3') 2 -22 5 2
assign (residue 26 and name c1')(residue 26 and name c2')
    (residue 26 and name c3')(residue 26 and name c4') 2 36 5 2 
assign (residue 26 and name c2')(residue 26 and name c3')
    (residue 26 and name c4')(residue 26 and name o4') 2 -36 5 2

assign (residue 27 and name c4')(residue 27 and name o4')
    (residue 27 and name c1')(residue 27 and name c2') 2 0 5 2
assign (residue 27 and name o4')(residue 27 and name c1')
    (residue 27 and name c2')(residue 27 and name c3') 2 -22 5 2
assign (residue 27 and name c1')(residue 27 and name c2')
    (residue 27 and name c3')(residue 27 and name c4') 2 36 5 2 
assign (residue 27 and name c2')(residue 27 and name c3')
    (residue 27 and name c4')(residue 27 and name o4') 2 -36 5 2


{restrain some nucleotides to be c2'-endo or in between, based on 2JH1'H2''}

 {in between}
assign (residue 6 and name c4')(residue 6 and name o4')
    (residue 6 and name c1')(residue 6 and name c2') 2 -20 20 2
assign (residue 6 and name o4')(residue 6 and name c1')
    (residue 6 and name c2')(residue 6 and name c3') 2 15 25 2
assign (residue 6 and name c1')(residue 6 and name c2')
    (residue 6 and name c3')(residue 6 and name c4') 2 0 35 2 
assign (residue 6 and name c2')(residue 6 and name c3')
    (residue 6 and name c4')(residue 6 and name o4') 2 0 40 2

assign (residue 7 and name c4')(residue 7 and name o4')
    (residue 7 and name c1')(residue 7 and name c2') 2 -20 20 2
assign (residue 7 and name o4')(residue 7 and name c1')
    (residue 7 and name c2')(residue 6 and name c3') 2 15 25 2
assign (residue 7 and name c1')(residue 7 and name c2')
    (residue 7 and name c3')(residue 7 and name c4') 2 0 35 2 
assign (residue 7 and name c2')(residue 7 and name c3')
    (residue 7 and name c4')(residue 7 and name o4') 2 0 40 2

 {c2'-endo}
assign (residue 14 and name c4')(residue 14 and name o4')
    (residue 14 and name c1')(residue 14 and name c2') 2 -18 5 2
assign (residue 14 and name o4')(residue 14 and name c1')
    (residue 14 and name c2')(residue 14 and name c3') 2 34 5 2
assign (residue 14 and name c1')(residue 14 and name c2')
    (residue 14 and name c3')(residue 14 and name c4') 2 -37 5 2 
assign (residue 14 and name c2')(residue 14 and name c3')
    (residue 14 and name c4')(residue 14 and name o4') 2 26 5 2

assign (residue 15 and name c4')(residue 15 and name o4')
    (residue 15 and name c1')(residue 15 and name c2') 2 -18 5 2
assign (residue 15 and name o4')(residue 15 and name c1')
    (residue 15 and name c2')(residue 15 and name c3') 2 34 5 2
assign (residue 15 and name c1')(residue 15 and name c2')
    (residue 15 and name c3')(residue 15 and name c4') 2 -37 5 2 
assign (residue 15 and name c2')(residue 15 and name c3')
    (residue 15 and name c4')(residue 15 and name o4') 2 26 5 2

 { end of ribose pucker restraints, 27 puckers total }

        { base chi angle constraints }

{restrain some nucleotides to keep purine bases anti}

assign (residue 1 and name o4')(residue 1 and name c1')
    (residue 1 and name n9)(residue 1 and name c4) 2 -110 70 2

assign (residue 2 and name o4')(residue 2 and name c1')
    (residue 2 and name n9)(residue 2 and name c4) 2 -110 70 2

assign (residue 3 and name o4')(residue 3 and name c1')
    (residue 3 and name n9)(residue 3 and name c4) 2 -110 70 2

assign (residue 4 and name o4')(residue 4 and name c1')
    (residue 4 and name n9)(residue 4 and name c4) 2 -110 70 2

 { G5: not sure about this one }
assign (residue 5 and name o4')(residue 5 and name c1')
    (residue 5 and name n9)(residue 5 and name c4) 2 -110 70 2

assign (residue 9 and name o4')(residue 9 and name c1')
    (residue 9 and name n9)(residue 9 and name c4) 2 -110 70 2

assign (residue 10 and name o4')(residue 10 and name c1')
    (residue 10 and name n9)(residue 10 and name c4) 2 -110 70 2

 { G16: syn! }

assign (residue 17 and name o4')(residue 17 and name c1')
    (residue 17 and name n9)(residue 17 and name c4) 2 -110 70 2

assign (residue 18 and name o4')(residue 18 and name c1')
    (residue 18 and name n9)(residue 18 and name c4) 2 -110 70 2

assign (residue 21 and name o4')(residue 21 and name c1')
    (residue 21 and name n9)(residue 21 and name c4) 2 -110 70 2

assign (residue 22 and name o4')(residue 22 and name c1')
    (residue 22 and name n9)(residue 22 and name c4) 2 -110 70 2


{restrain some nucleotides to keep pyrimidine bases anti}

assign (residue 6 and name o4')(residue 6 and name c1')
    (residue 6 and name n1)(residue 6 and name c2) 2 -110 70 2

assign (residue 8 and name o4')(residue 8 and name c1')
    (residue 8 and name n1)(residue 8 and name c2) 2 -110 70 2

assign (residue 11 and name o4')(residue 11 and name c1')
    (residue 11 and name n1)(residue 11 and name c2) 2 -110 70 2

assign (residue 12 and name o4')(residue 12 and name c1')
    (residue 12 and name n1)(residue 12 and name c2) 2 -110 70 2

assign (residue 13 and name o4')(residue 13 and name c1')
    (residue 13 and name n1)(residue 13 and name c2) 2 -110 70 2

        { loop nucleotides UC in U(UC)G not constrained }

assign (residue 19 and name o4')(residue 19 and name c1')
    (residue 19 and name n1)(residue 19 and name c2) 2 -110 70 2

assign (residue 20 and name o4')(residue 20 and name c1')
    (residue 20 and name n1)(residue 20 and name c2) 2 -110 70 2

assign (residue 23 and name o4')(residue 23 and name c1')
    (residue 23 and name n1)(residue 23 and name c2) 2 -110 70 2

assign (residue 24 and name o4')(residue 24 and name c1')
    (residue 24 and name n1)(residue 24 and name c2) 2 -110 70 2

assign (residue 25 and name o4')(residue 25 and name c1')
    (residue 25 and name n1)(residue 25 and name c2) 2 -110 70 2

assign (residue 26 and name o4')(residue 26 and name c1')
    (residue 26 and name n1)(residue 26 and name c2) 2 -110 70 2

assign (residue 27 and name o4')(residue 27 and name c1')
    (residue 27 and name n1)(residue 27 and name c2) 2 -110 70 2

 { constrain G16 to syn based on strong H8H1' cross peak }

assign (residue 16 and name o4')(residue 16 and name c1')
    (residue 16 and name n9)(residue 16 and name c4) 2 70 70 2

 { end of glycosidic angle restraints, 23 total }


        { phosphate backbone torsion angle constraints }
 { these constraints were used only during the refinement stage }
        { torsions beta through epsilon are used in a first high temperature }
        { dynamics stage, torsions alpha and zeta are added in for a second }
 { high temperature dynamics stage and final cooling }

{backbone torsion angle beta}
{used in refinement only}

assign (residue 2 and name p)(residue 2 and name o5')
    (residue 2 and name c5')(residue 2 and name c4') 2 180 30 2
assign (residue 3 and name p)(residue 3 and name o5')
    (residue 3 and name c5')(residue 3 and name c4') 2 180 30 2
assign (residue 4 and name p)(residue 4 and name o5')
    (residue 4 and name c5')(residue 4 and name c4') 2 180 30 2
assign (residue 5 and name p)(residue 5 and name o5')
    (residue 5 and name c5')(residue 5 and name c4') 2 180 30 2

 { bulge loop: U6 normal, U7,C8: 3JPH5'/H5'' observed, non trans } 

assign (residue 6 and name p)(residue 6 and name o5')
    (residue 6 and name c5')(residue 6 and name c4') 2 180 30 2
assign (residue 7 and name p)(residue 7 and name o5')
    (residue 7 and name c5')(residue 7 and name c4') 2 0 110 2
assign (residue 8 and name p)(residue 8 and name o5')
    (residue 8 and name c5')(residue 8 and name c4') 2 0 110 2

 { end bulge }

assign (residue 9 and name p)(residue 9 and name o5')
    (residue 9 and name c5')(residue 9 and name c4') 2 180 30 2
assign (residue 10 and name p)(residue 10 and name o5')
    (residue 10 and name c5')(residue 10 and name c4') 2 180 30 2
assign (residue 11 and name p)(residue 11 and name o5')
    (residue 11 and name c5')(residue 11 and name c4') 2 180 30 2

        { C12-G16: C(UUCG) tetraloop, not constrained }
        { weak 3JPH5'/H5'' for G16, 3JPH4' for C15; C13,U13 probably trans }

        { G17: strong 3JPH5'/H5'', non-trans }

assign (residue 17 and name p)(residue 17 and name o5')
    (residue 17 and name c5')(residue 17 and name c4') 2 0 110 2
assign (residue 18 and name p)(residue 18 and name o5')
    (residue 18 and name c5')(residue 18 and name c4') 2 180 30 2
assign (residue 19 and name p)(residue 19 and name o5')
    (residue 19 and name c5')(residue 19 and name c4') 2 180 30 2
assign (residue 20 and name p)(residue 20 and name o5')
    (residue 20 and name c5')(residue 20 and name c4') 2 180 30 2
assign (residue 21 and name p)(residue 21 and name o5')
    (residue 21 and name c5')(residue 21 and name c4') 2 180 30 2
assign (residue 22 and name p)(residue 22 and name o5')
    (residue 22 and name c5')(residue 22 and name c4') 2 180 30 2
assign (residue 23 and name p)(residue 23 and name o5')
    (residue 23 and name c5')(residue 23 and name c4') 2 180 30 2
assign (residue 24 and name p)(residue 24 and name o5')
    (residue 24 and name c5')(residue 24 and name c4') 2 180 30 2
assign (residue 25 and name p)(residue 25 and name o5')
    (residue 25 and name c5')(residue 25 and name c4') 2 180 30 2
assign (residue 26 and name p)(residue 26 and name o5')
    (residue 26 and name c5')(residue 26 and name c4') 2 180 30 2

{ end of beta restraints, 20 total }

{backbone torsion angle gamma}
{used in refinement only}

assign (residue 1 and name o5')(residue 1 and name c5')
    (residue 1 and name c4')(residue 1 and name c3') 2 55 30 2
assign (residue 2 and name o5')(residue 2 and name c5')
    (residue 2 and name c4')(residue 2 and name c3') 2 55 30 2
assign (residue 3 and name o5')(residue 3 and name c5')
    (residue 3 and name c4')(residue 3 and name c3') 2 55 30 2
assign (residue 4 and name o5')(residue 4 and name c5')
    (residue 4 and name c4')(residue 4 and name c3') 2 55 30 2
assign (residue 5 and name o5')(residue 5 and name c5')
    (residue 5 and name c4')(residue 5 and name c3') 2 55 30 2

 { U6-C8: around bulge loop, not constrained }

assign (residue 9 and name o5')(residue 9 and name c5')
    (residue 9 and name c4')(residue 9 and name c3') 2 55 30 2
assign (residue 10 and name o5')(residue 10 and name c5')
    (residue 10 and name c4')(residue 10 and name c3') 2 55 30 2
assign (residue 11 and name o5')(residue 11 and name c5')
    (residue 11 and name c4')(residue 11 and name c3') 2 55 30 2

 { C12-G16: C(UUCG) tetraloop, not constrained }

assign (residue 17 and name o5')(residue 17 and name c5')
    (residue 17 and name c4')(residue 17 and name c3') 2 55 30 2
assign (residue 18 and name o5')(residue 18 and name c5')
    (residue 18 and name c4')(residue 18 and name c3') 2 55 30 2
assign (residue 19 and name o5')(residue 19 and name c5')
    (residue 19 and name c4')(residue 19 and name c3') 2 55 30 2
assign (residue 20 and name o5')(residue 20 and name c5')
    (residue 20 and name c4')(residue 20 and name c3') 2 55 30 2
assign (residue 21 and name o5')(residue 21 and name c5')
    (residue 21 and name c4')(residue 21 and name c3') 2 55 30 2
assign (residue 22 and name o5')(residue 22 and name c5')
    (residue 22 and name c4')(residue 22 and name c3') 2 55 30 2
assign (residue 23 and name o5')(residue 23 and name c5')
    (residue 23 and name c4')(residue 23 and name c3') 2 55 30 2
assign (residue 24 and name o5')(residue 24 and name c5')
    (residue 24 and name c4')(residue 24 and name c3') 2 55 30 2
assign (residue 25 and name o5')(residue 25 and name c5')
    (residue 25 and name c4')(residue 25 and name c3') 2 55 30 2
assign (residue 26 and name o5')(residue 26 and name c5')
    (residue 26 and name c4')(residue 26 and name c3') 2 55 30 2

{ end of gamma restraints, 18 total }

{backbone torsion angle epsilon}
{used in refinement only}

assign (residue 1 and name c4')(residue 1 and name c3')
    (residue 1 and name o3')(residue 2 and name p) 2 -155 30 2
assign (residue 2 and name c4')(residue 2 and name c3')
    (residue 2 and name o3')(residue 3 and name p) 2 -155 30 2
assign (residue 3 and name c4')(residue 3 and name c3')
    (residue 3 and name o3')(residue 4 and name p) 2 -155 30 2
assign (residue 4 and name c4')(residue 4 and name c3')
    (residue 4 and name o3')(residue 5 and name p) 2 -155 30 2
assign (residue 5 and name c4')(residue 5 and name c3')
    (residue 5 and name o3')(residue 6 and name p) 2 -155 30 2

 { U6-C8: around bulge loop, not constrained }

assign (residue 9 and name c4')(residue 9 and name c3')
    (residue 9 and name o3')(residue 10 and name p) 2 -155 30 2
assign (residue 10 and name c4')(residue 10 and name c3')
    (residue 10 and name o3')(residue 11 and name p) 2 -155 30 2
assign (residue 11 and name c4')(residue 11 and name c3')
    (residue 11 and name o3')(residue 12 and name p) 2 -155 30 2

 { C12-G16: C(UUCG) tetraloop, not constrained }

assign (residue 17 and name c4')(residue 17 and name c3')
    (residue 17 and name o3')(residue 18 and name p) 2 -155 30 2
assign (residue 18 and name c4')(residue 18 and name c3')
    (residue 18 and name o3')(residue 19 and name p) 2 -155 30 2
assign (residue 19 and name c4')(residue 19 and name c3')
    (residue 19 and name o3')(residue 20 and name p) 2 -155 30 2
assign (residue 20 and name c4')(residue 20 and name c3')
    (residue 20 and name o3')(residue 21 and name p) 2 -155 30 2
assign (residue 21 and name c4')(residue 21 and name c3')
    (residue 21 and name o3')(residue 22 and name p) 2 -155 30 2
assign (residue 22 and name c4')(residue 22 and name c3')
    (residue 22 and name o3')(residue 23 and name p) 2 -155 30 2
assign (residue 23 and name c4')(residue 23 and name c3')
    (residue 23 and name o3')(residue 24 and name p) 2 -155 30 2
assign (residue 24 and name c4')(residue 24 and name c3')
    (residue 24 and name o3')(residue 25 and name p) 2 -155 30 2
assign (residue 25 and name c4')(residue 25 and name c3')
    (residue 25 and name o3')(residue 26 and name p) 2 -155 30 2
assign (residue 26 and name c4')(residue 26 and name c3')
    (residue 26 and name o3')(residue 27 and name p) 2 -155 30 2

{ end of epsilon restraints, 18 total }

{backbone torsion angle alpha}
{used in final stage of refinement only}

assign (residue 1 and name o3')(residue 2 and name p)
    (residue 2 and name o5')(residue 2 and name c5') 2 -70 30 2
assign (residue 2 and name o3')(residue 3 and name p)
    (residue 3 and name o5')(residue 3 and name c5') 2 -70 30 2
assign (residue 3 and name o3')(residue 4 and name p)
    (residue 4 and name o5')(residue 4 and name c5') 2 -70 30 2
assign (residue 4 and name o3')(residue 5 and name p)
    (residue 5 and name o5')(residue 5 and name c5') 2 -70 30 2

 { U6-C8: round bulge loop, not constrained }

assign (residue 8 and name o3')(residue 9 and name p)
    (residue 9 and name o5')(residue 9 and name c5') 2 -70 30 2
assign (residue 9 and name o3')(residue 10 and name p)
    (residue 10 and name o5')(residue 10 and name c5') 2 -70 30 2
assign (residue 10 and name o3')(residue 11 and name p)
    (residue 11 and name o5')(residue 11 and name c5') 2 -70 30 2
assign (residue 11 and name o3')(residue 12 and name p)
    (residue 12 and name o5')(residue 12 and name c5') 2 -70 30 2

 { UUCG: taken from literature }
assign (residue 12 and name o3')(residue 13 and name p)
    (residue 13 and name o5')(residue 13 and name c5') 2 -70 30 2
assign (residue 13 and name o3')(residue 14 and name p)
    (residue 14 and name o5')(residue 14 and name c5') 2 -70 30 2
        { don't constrain U14, C15, G16: strong 3JPH4'/H5'/H5'', irregular CS }
 { UUCG: end }

assign (residue 17 and name o3')(residue 18 and name p)
    (residue 18 and name o5')(residue 18 and name c5') 2 -70 30 2
assign (residue 18 and name o3')(residue 19 and name p)
    (residue 19 and name o5')(residue 19 and name c5') 2 -70 30 2
assign (residue 19 and name o3')(residue 20 and name p)
    (residue 20 and name o5')(residue 20 and name c5') 2 -70 30 2
assign (residue 20 and name o3')(residue 21 and name p)
    (residue 21 and name o5')(residue 21 and name c5') 2 -70 30 2

 { G21-p-G22: continuous strand of bulge, not constrained }

assign (residue 22 and name o3')(residue 23 and name p)
    (residue 23 and name o5')(residue 23 and name c5') 2 -70 30 2
assign (residue 23 and name o3')(residue 24 and name p)
    (residue 24 and name o5')(residue 24 and name c5') 2 -70 30 2
assign (residue 24 and name o3')(residue 25 and name p)
    (residue 25 and name o5')(residue 25 and name c5') 2 -70 30 2
assign (residue 25 and name o3')(residue 26 and name p)
    (residue 26 and name o5')(residue 26 and name c5') 2 -70 30 2

{ end of alpha restraints, 18 total }

{backbone torsion angle zeta}
{used in final stage of refinement only}

assign (residue 1 and name c3')(residue 1 and name o3')
    (residue 2 and name p)(residue 2 and name o5') 2 -70 30 2
assign (residue 2 and name c3')(residue 2 and name o3')
    (residue 3 and name p)(residue 3 and name o5') 2 -70 30 2
assign (residue 3 and name c3')(residue 3 and name o3')
    (residue 4 and name p)(residue 4 and name o5') 2 -70 30 2
assign (residue 4 and name c3')(residue 4 and name o3')
    (residue 5 and name p)(residue 5 and name o5') 2 -70 30 2
assign (residue 5 and name c3')(residue 5 and name o3')
    (residue 6 and name p)(residue 6 and name o5') 2 -70 30 2

 { U6-C8: around bulge, not constrained }

assign (residue 8 and name c3')(residue 8 and name o3')
    (residue 9 and name p)(residue 9 and name o5') 2 -70 30 2
assign (residue 9 and name c3')(residue 9 and name o3')
    (residue 10 and name p)(residue 10 and name o5') 2 -70 30 2
assign (residue 10 and name c3')(residue 10 and name o3')
    (residue 11 and name p)(residue 11 and name o5') 2 -70 30 2
assign (residue 11 and name c3')(residue 11 and name o3')
    (residue 12 and name p)(residue 12 and name o5') 2 -70 30 2

 { UUCG: taken from literature }
assign (residue 12 and name c3')(residue 12 and name o3')
    (residue 13 and name p)(residue 13 and name o5') 2 -70 30 2
assign (residue 13 and name c3')(residue 13 and name o3')
    (residue 14 and name p)(residue 14 and name o5') 2 -70 30 2
        { don't constrain U14, C15: strong 3JPH4'/H5'/H5'', irregular CS }
 { UUCG: end }

 { don't constrain U16 either; funny shift and strong 3JP/H5'/H5'' }

assign (residue 17 and name c3')(residue 17 and name o3')
    (residue 18 and name p)(residue 18 and name o5') 2 -70 30 2
assign (residue 18 and name c3')(residue 18 and name o3')
    (residue 19 and name p)(residue 19 and name o5') 2 -70 30 2
assign (residue 19 and name c3')(residue 19 and name o3')
    (residue 20 and name p)(residue 20 and name o5') 2 -70 30 2
assign (residue 20 and name c3')(residue 20 and name o3')
    (residue 21 and name p)(residue 21 and name o5') 2 -70 30 2

 { G21-p-G22: continuous strand of bulge, not constrained }

assign (residue 22 and name c3')(residue 22 and name o3')
    (residue 23 and name p)(residue 23 and name o5') 2 -70 30 2
assign (residue 23 and name c3')(residue 23 and name o3')
    (residue 24 and name p)(residue 24 and name o5') 2 -70 30 2
assign (residue 24 and name c3')(residue 24 and name o3')
    (residue 25 and name p)(residue 25 and name o5') 2 -70 30 2
assign (residue 25 and name c3')(residue 25 and name o3')
    (residue 26 and name p)(residue 26 and name o5') 2 -70 30 2
assign (residue 26 and name c3')(residue 26 and name o3')
    (residue 27 and name p)(residue 27 and name o5') 2 -70 30 2

{ end of zeta restraints, 19 total }

 { end of backbone constraints }
 { 20 beta 18 gamma 18 epsilon 18 alpha 19 zeta, 93 total }

 { end of dihedal restraints }
 { 20 amino 27 pucker 23 glycosidic 93 backbone, 163 total }

 { end of combined NOE distance/dihedral constraints P4 C7>U mutant } 



  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1  11.010 -13.585   9.286
    2   2H5*    G   1          2H5*        G   1  10.155 -12.349  10.231
    3    H4*    G   1           H4*        G   1  10.219 -11.502   8.025
    4    H3*    G   1           H3*        G   1   7.512 -12.772   8.626
    5    H2*    G   1           H2*        G   1   6.840 -12.421   6.373
    6   2HO*    G   1          2HO*        G   1   8.847 -10.425   6.491
    7    H1*    G   1           H1*        G   1   9.329 -12.747   5.123
    8    H8     G   1           H8         G   1   6.699 -14.582   7.286
    9    H1     G   1           H1         G   1   9.059 -17.967   2.368
   10   1H2     G   1          1H2         G   1  10.769 -16.878   1.453
   11   2H2     G   1          2H2         G   1  11.184 -15.247   1.930
   12    H5T    G   1           H5T        G   1   8.410 -13.616  10.355
   13   1H5*    G   2          1H5*        G   2   7.984  -7.915   7.685
   14   2H5*    G   2          2H5*        G   2   6.375  -7.185   7.507
   15    H4*    G   2           H4*        G   2   8.162  -6.786   5.646
   16    H3*    G   2           H3*        G   2   5.253  -7.561   5.157
   17    H2*    G   2           H2*        G   2   5.699  -7.694   2.796
   18   2HO*    G   2          2HO*        G   2   7.845  -6.932   2.055
   19    H1*    G   2           H1*        G   2   8.161  -8.935   2.940
   20    H8     G   2           H8         G   2   6.028 -10.408   5.671
   21    H1     G   2           H1         G   2   4.704 -12.772  -0.149
   22   1H2     G   2          1H2         G   2   5.779 -11.603  -1.702
   23   2H2     G   2          2H2         G   2   6.647 -10.134  -1.315
   24   1H5*    A   3          1H5*        A   3   6.044  -5.310   2.042
   25   2H5*    A   3          2H5*        A   3   5.237  -3.735   2.188
   26    H4*    A   3           H4*        A   3   4.728  -4.366  -0.002
   27    H3*    A   3           H3*        A   3   2.440  -5.268   1.809
   28    H2*    A   3           H2*        A   3   1.386  -6.288  -0.098
   29   2HO*    A   3          2HO*        A   3   2.800  -5.792  -2.191
   30    H1*    A   3           H1*        A   3   3.660  -7.342  -1.265
   31    H8     A   3           H8         A   3   3.380  -7.458   2.605
   32   1H6     A   3          1H6         A   3   1.007 -13.113   1.733
   33   2H6     A   3          2H6         A   3   1.666 -12.004   2.914
   34    H2     A   3           H2         A   3   1.648 -11.256  -2.280
   35   1H5*    A   4          1H5*        A   4   1.158  -3.798  -2.247
   36   2H5*    A   4          2H5*        A   4  -0.415  -3.008  -2.019
   37    H4*    A   4           H4*        A   4  -0.268  -4.970  -3.696
   38    H3*    A   4           H3*        A   4  -2.387  -4.772  -1.505
   39    H2*    A   4           H2*        A   4  -3.267  -6.892  -2.227
   40   2HO*    A   4          2HO*        A   4  -1.951  -7.671  -4.299
   41    H1*    A   4           H1*        A   4  -0.847  -8.155  -2.708
   42    H8     A   4           H8         A   4  -0.858  -5.925   0.428
   43   1H6     A   4          1H6         A   4  -2.817 -10.978   3.437
   44   2H6     A   4          2H6         A   4  -2.139  -9.375   3.621
   45    H2     A   4           H2         A   4  -2.742 -11.915  -0.931
   46   1H5*    G   5          1H5*        G   5  -3.809  -6.253  -5.164
   47   2H5*    G   5          2H5*        G   5  -5.407  -5.631  -5.624
   48    H4*    G   5           H4*        G   5  -5.192  -8.157  -5.554
   49    H3*    G   5           H3*        G   5  -7.298  -6.713  -3.876
   50    H2*    G   5           H2*        G   5  -7.986  -8.822  -2.988
   51   2HO*    G   5          2HO*        G   5  -7.017 -10.774  -4.156
   52    H1*    G   5           H1*        G   5  -5.459 -10.079  -2.976
   53    H8     G   5           H8         G   5  -5.447  -6.586  -1.435
   54    H1     G   5           H1         G   5  -7.241 -11.256   2.588
   55   1H2     G   5          1H2         G   5  -7.613 -13.132   1.452
   56   2H2     G   5          2H2         G   5  -7.222 -13.271  -0.248
   57   1H5*    U   6          1H5*        U   6  -9.648  -9.828  -4.299
   58   2H5*    U   6          2H5*        U   6 -10.965  -9.251  -5.340
   59    H4*    U   6           H4*        U   6 -12.071  -9.963  -3.394
   60    H3*    U   6           H3*        U   6 -11.552  -6.957  -3.181
   61    H2*    U   6           H2*        U   6 -12.516  -6.999  -1.001
   62   2HO*    U   6          2HO*        U   6 -14.216  -8.232  -0.594
   63    H1*    U   6           H1*        U   6 -11.792  -9.698  -0.355
   64    H3     U   6           H3         U   6  -9.804  -7.492   3.087
   65    H5     U   6           H5         U   6  -7.855  -5.955  -0.323
   66    H6     U   6           H6         U   6  -9.395  -7.242  -1.692
   67   1H5*    U   7          1H5*        U   7 -14.331  -3.925  -4.828
   68   2H5*    U   7          2H5*        U   7 -12.832  -4.564  -5.533
   69    H4*    U   7           H4*        U   7 -13.443  -5.458  -2.765
   70    H3*    U   7           H3*        U   7 -12.862  -2.532  -3.401
   71    H2*    U   7           H2*        U   7 -11.223  -2.481  -1.657
   72   2HO*    U   7          2HO*        U   7 -12.093  -3.380   0.080
   73    H1*    U   7           H1*        U   7 -10.213  -5.066  -1.966
   74    H3     U   7           H3         U   7  -9.560  -1.844  -6.143
   75    H5     U   7           H5         U   7  -6.514  -2.654  -3.338
   76    H6     U   7           H6         U   7  -8.137  -3.940  -2.061
   77   1H5*    C   8          1H5*        C   8 -14.920  -5.026  -1.029
   78   2H5*    C   8          2H5*        C   8 -16.477  -5.848  -1.239
   79    H4*    C   8           H4*        C   8 -17.329  -5.019   0.782
   80    H3*    C   8           H3*        C   8 -15.126  -2.891   0.677
   81    H2*    C   8           H2*        C   8 -15.190  -2.875   3.084
   82   2HO*    C   8          2HO*        C   8 -17.067  -4.394   3.911
   83    H1*    C   8           H1*        C   8 -15.583  -5.634   3.416
   84   1H4     C   8          1H4         C   8  -9.388  -4.597   4.474
   85   2H4     C   8          2H4         C   8  -9.058  -4.559   2.757
   86    H5     C   8           H5         C   8 -10.831  -4.864   1.075
   87    H6     C   8           H6         C   8 -13.239  -5.026   0.739
   88   1H5*    G   9          1H5*        G   9 -17.774  -2.219   3.785
   89   2H5*    G   9          2H5*        G   9 -18.475  -0.595   3.647
   90    H4*    G   9           H4*        G   9 -17.700  -0.986   5.928
   91    H3*    G   9           H3*        G   9 -15.997   1.013   4.347
   92    H2*    G   9           H2*        G   9 -14.711   1.318   6.361
   93   2HO*    G   9          2HO*        G   9 -16.993   0.127   7.562
   94    H1*    G   9           H1*        G   9 -14.726  -1.355   7.164
   95    H8     G   9           H8         G   9 -14.100  -0.849   3.410
   96    H1     G   9           H1         G   9  -8.852  -0.431   7.083
   97   1H2     G   9          1H2         G   9  -9.434  -0.350   9.227
   98   2H2     G   9          2H2         G   9 -11.086  -0.602   9.744
   99   1H5*    G  10          1H5*        G  10 -17.282   3.220   8.396
  100   2H5*    G  10          2H5*        G  10 -16.822   4.870   7.929
  101    H4*    G  10           H4*        G  10 -15.564   3.579   9.898
  102    H3*    G  10           H3*        G  10 -14.249   5.377   7.792
  103    H2*    G  10           H2*        G  10 -12.154   4.930   8.930
  104   2HO*    G  10          2HO*        G  10 -13.664   3.569  10.931
  105    H1*    G  10           H1*        G  10 -12.560   2.228   9.254
  106    H8     G  10           H8         G  10 -13.980   3.482   5.929
  107    H1     G  10           H1         G  10  -7.709   2.147   5.793
  108   1H2     G  10          1H2         G  10  -6.945   1.866   7.859
  109   2H2     G  10          2H2         G  10  -8.024   1.784   9.235
  110   1H5*    U  11          1H5*        U  11 -13.414   8.151  11.678
  111   2H5*    U  11          2H5*        U  11 -13.031   9.618  10.754
  112    H4*    U  11           H4*        U  11 -11.181   8.381  12.223
  113    H3*    U  11           H3*        U  11 -10.730   9.612   9.459
  114    H2*    U  11           H2*        U  11  -8.410   8.934   9.724
  115   2HO*    U  11          2HO*        U  11  -8.165   7.806  12.024
  116    H1*    U  11           H1*        U  11  -8.948   6.438  10.792
  117    H3     U  11           H3         U  11  -7.277   5.981   6.522
  118    H5     U  11           H5         U  11 -11.432   6.566   6.062
  119    H6     U  11           H6         U  11 -11.543   7.098   8.429
  120   1H5*    C  12          1H5*        C  12  -8.181  11.549  11.870
  121   2H5*    C  12          2H5*        C  12  -8.285  13.306  12.106
  122    H4*    C  12           H4*        C  12  -6.073  12.983  11.395
  123    H3*    C  12           H3*        C  12  -7.794  13.665   8.964
  124    H2*    C  12           H2*        C  12  -5.809  13.467   7.601
  125   2HO*    C  12          2HO*        C  12  -3.764  13.010   8.918
  126    H1*    C  12           H1*        C  12  -4.809  11.190   8.818
  127   1H4     C  12          1H4         C  12  -8.219   9.242   3.795
  128   2H4     C  12          2H4         C  12  -9.667   9.167   4.775
  129    H5     C  12           H5         C  12  -9.749  10.063   7.071
  130    H6     C  12           H6         C  12  -8.425  11.057   8.867
  131   1H5*    U  13          1H5*        U  13  -4.955  16.364   7.501
  132   2H5*    U  13          2H5*        U  13  -6.044  17.671   6.992
  133    H4*    U  13           H4*        U  13  -4.833  16.203   5.182
  134    H3*    U  13           H3*        U  13  -7.804  16.937   5.102
  135    H2*    U  13           H2*        U  13  -7.898  15.765   2.983
  136   2HO*    U  13          2HO*        U  13  -6.184  15.680   1.765
  137    H1*    U  13           H1*        U  13  -6.519  13.550   3.824
  138    H3     U  13           H3         U  13 -11.104  12.814   3.537
  139    H5     U  13           H5         U  13 -10.279  13.887   7.535
  140    H6     U  13           H6         U  13  -8.036  14.503   6.825
  141   1H5*    U  14          1H5*        U  14  -4.339  19.610   1.951
  142   2H5*    U  14          2H5*        U  14  -5.594  20.201   0.852
  143    H4*    U  14           H4*        U  14  -3.730  19.871  -0.523
  144    H3*    U  14           H3*        U  14  -5.879  18.197  -1.139
  145    H2*    U  14           H2*        U  14  -4.971  16.157  -0.232
  146   2HO*    U  14          2HO*        U  14  -3.273  15.630  -2.165
  147    H1*    U  14           H1*        U  14  -2.151  16.943  -1.042
  148    H3     U  14           H3         U  14  -0.447  13.577   1.479
  149    H5     U  14           H5         U  14  -3.880  14.744   3.643
  150    H6     U  14           H6         U  14  -4.317  16.387   1.927
  151   1H5*    C  15          1H5*        C  15  -4.658  15.420  -3.934
  152   2H5*    C  15          2H5*        C  15  -5.563  16.061  -5.319
  153    H4*    C  15           H4*        C  15  -6.193  13.724  -4.088
  154    H3*    C  15           H3*        C  15  -7.519  15.067  -6.081
  155    H2*    C  15           H2*        C  15  -8.614  16.667  -4.555
  156   2HO*    C  15          2HO*        C  15 -10.440  14.480  -4.542
  157    H1*    C  15           H1*        C  15  -9.341  14.325  -2.758
  158   1H4     C  15          1H4         C  15 -11.123  19.853   0.068
  159   2H4     C  15          2H4         C  15  -9.531  19.929   0.790
  160    H5     C  15           H5         C  15  -7.767  18.294   0.249
  161    H6     C  15           H6         C  15  -7.217  16.328  -1.064
  162   1H5*    G  16          1H5*        G  16  -7.049   9.879  -3.573
  163   2H5*    G  16          2H5*        G  16  -7.329  11.606  -3.275
  164    H4*    G  16           H4*        G  16  -5.333  11.279  -5.350
  165    H3*    G  16           H3*        G  16  -4.785   9.778  -2.734
  166    H2*    G  16           H2*        G  16  -2.516  10.607  -2.881
  167   2HO*    G  16          2HO*        G  16  -2.874  10.391  -5.417
  168    H1*    G  16           H1*        G  16  -3.196  13.188  -3.548
  169    H8     G  16           H8         G  16  -1.728  12.143  -1.111
  170    H1     G  16           H1         G  16  -7.404  13.162   1.686
  171   1H2     G  16          1H2         G  16  -8.991  13.364   0.150
  172   2H2     G  16          2H2         G  16  -8.673  13.065  -1.545
  173   1H5*    G  17          1H5*        G  17  -2.110   8.833  -4.570
  174   2H5*    G  17          2H5*        G  17  -1.104   7.379  -4.672
  175    H4*    G  17           H4*        G  17  -0.178   8.647  -2.906
  176    H3*    G  17           H3*        G  17  -2.000   6.476  -1.748
  177    H2*    G  17           H2*        G  17  -1.354   7.270   0.441
  178   2HO*    G  17          2HO*        G  17   0.619   8.840  -0.911
  179    H1*    G  17           H1*        G  17  -1.440   9.987  -0.160
  180    H8     G  17           H8         G  17  -4.136   7.655  -1.627
  181    H1     G  17           H1         G  17  -5.718  10.450   3.919
  182   1H2     G  17          1H2         G  17  -3.962  11.487   4.775
  183   2H2     G  17          2H2         G  17  -2.466  11.664   3.884
  184   1H5*    A  18          1H5*        A  18   1.054   6.840   0.951
  185   2H5*    A  18          2H5*        A  18   1.923   5.293   0.945
  186    H4*    A  18           H4*        A  18   1.501   5.676   3.220
  187    H3*    A  18           H3*        A  18  -0.749   3.908   2.127
  188    H2*    A  18           H2*        A  18  -1.695   3.925   4.333
  189   2HO*    A  18          2HO*        A  18   0.608   5.185   5.394
  190    H1*    A  18           H1*        A  18  -1.024   6.576   4.974
  191    H8     A  18           H8         A  18  -2.625   5.659   1.547
  192   1H6     A  18          1H6         A  18  -7.971   7.226   4.253
  193   2H6     A  18          2H6         A  18  -7.211   6.712   2.763
  194    H2     A  18           H2         A  18  -4.755   7.426   7.347
  195   1H5*    C  19          1H5*        C  19   1.100   2.100   6.014
  196   2H5*    C  19          2H5*        C  19   0.467   0.442   6.060
  197    H4*    C  19           H4*        C  19  -0.211   2.244   7.910
  198    H3*    C  19           H3*        C  19  -2.060   0.156   6.652
  199    H2*    C  19           H2*        C  19  -3.818   1.051   8.060
  200   2HO*    C  19          2HO*        C  19  -1.780   2.594   9.339
  201    H1*    C  19           H1*        C  19  -3.211   3.717   7.674
  202   1H4     C  19          1H4         C  19  -7.617   2.261   3.292
  203   2H4     C  19          2H4         C  19  -6.372   1.739   2.177
  204    H5     C  19           H5         C  19  -4.030   1.422   2.885
  205    H6     C  19           H6         C  19  -2.446   1.765   4.710
  206   1H5*    C  20          1H5*        C  20  -1.395  -1.295  11.068
  207   2H5*    C  20          2H5*        C  20  -1.614  -3.057  11.055
  208    H4*    C  20           H4*        C  20  -3.270  -1.664  12.446
  209    H3*    C  20           H3*        C  20  -4.154  -3.738  10.385
  210    H2*    C  20           H2*        C  20  -6.447  -3.183  10.875
  211   2HO*    C  20          2HO*        C  20  -7.030  -2.331  12.778
  212    H1*    C  20           H1*        C  20  -6.131  -0.442  11.026
  213   1H4     C  20          1H4         C  20  -7.926  -1.830   5.060
  214   2H4     C  20          2H4         C  20  -6.251  -1.859   4.556
  215    H5     C  20           H5         C  20  -4.400  -1.480   6.140
  216    H6     C  20           H6         C  20  -3.826  -1.228   8.498
  217   1H5*    G  21          1H5*        G  21  -6.636  -4.863  13.415
  218   2H5*    G  21          2H5*        G  21  -6.280  -6.536  13.892
  219    H4*    G  21           H4*        G  21  -8.553  -6.633  13.362
  220    H3*    G  21           H3*        G  21  -7.010  -7.355  10.820
  221    H2*    G  21           H2*        G  21  -9.133  -7.586   9.718
  222   2HO*    G  21          2HO*        G  21  -9.882  -8.672  11.867
  223    H1*    G  21           H1*        G  21 -10.426  -5.459  11.011
  224    H8     G  21           H8         G  21  -6.817  -5.111   9.597
  225    H1     G  21           H1         G  21 -11.537  -3.228   5.674
  226   1H2     G  21          1H2         G  21 -13.509  -3.642   6.607
  227   2H2     G  21          2H2         G  21 -13.653  -4.456   8.148
  228   1H5*    G  22          1H5*        G  22  -8.647 -11.574  12.816
  229   2H5*    G  22          2H5*        G  22  -7.586 -12.789  12.073
  230    H4*    G  22           H4*        G  22 -10.098 -13.119  11.755
  231    H3*    G  22           H3*        G  22  -8.168 -13.018   9.388
  232    H2*    G  22           H2*        G  22 -10.051 -13.325   7.912
  233   2HO*    G  22          2HO*        G  22 -12.086 -13.956   8.752
  234    H1*    G  22           H1*        G  22 -11.797 -11.619   9.203
  235    H8     G  22           H8         G  22  -8.539  -9.832   9.471
  236    H1     G  22           H1         G  22 -10.928  -9.683   3.510
  237   1H2     G  22          1H2         G  22 -12.572 -11.165   3.315
  238   2H2     G  22          2H2         G  22 -13.144 -12.099   4.679
  239   1H5*    C  23          1H5*        C  23  -9.240 -17.410   8.667
  240   2H5*    C  23          2H5*        C  23  -7.676 -17.949   8.022
  241    H4*    C  23           H4*        C  23  -9.722 -17.807   6.416
  242    H3*    C  23           H3*        C  23  -6.951 -16.684   5.780
  243    H2*    C  23           H2*        C  23  -7.820 -15.915   3.665
  244   2HO*    C  23          2HO*        C  23 -10.280 -17.241   4.157
  245    H1*    C  23           H1*        C  23 -10.267 -15.017   4.592
  246   1H4     C  23          1H4         C  23  -6.415  -9.945   4.471
  247   2H4     C  23          2H4         C  23  -5.889 -10.277   6.107
  248    H5     C  23           H5         C  23  -6.725 -12.214   7.384
  249    H6     C  23           H6         C  23  -8.021 -14.277   7.237
  250   1H5*    U  24          1H5*        U  24  -7.210 -19.851   2.608
  251   2H5*    U  24          2H5*        U  24  -5.540 -20.384   2.324
  252    H4*    U  24           H4*        U  24  -6.732 -19.030   0.464
  253    H3*    U  24           H3*        U  24  -3.941 -18.363   1.516
  254    H2*    U  24           H2*        U  24  -3.883 -16.483   0.036
  255   2HO*    U  24          2HO*        U  24  -6.229 -17.186  -1.326
  256    H1*    U  24           H1*        U  24  -6.608 -15.806   0.172
  257    H3     U  24           H3         U  24  -3.979 -12.346   1.724
  258    H5     U  24           H5         U  24  -4.615 -14.896   5.025
  259    H6     U  24           H6         U  24  -5.581 -16.516   3.491
  260   1H5*    U  25          1H5*        U  25  -3.834 -19.564  -2.910
  261   2H5*    U  25          2H5*        U  25  -2.221 -20.105  -3.418
  262    H4*    U  25           H4*        U  25  -3.241 -18.045  -4.600
  263    H3*    U  25           H3*        U  25  -0.422 -18.113  -3.431
  264    H2*    U  25           H2*        U  25  -0.134 -15.809  -4.068
  265   2HO*    U  25          2HO*        U  25  -1.856 -14.834  -5.413
  266    H1*    U  25           H1*        U  25  -2.645 -14.905  -3.352
  267    H3     U  25           H3         U  25   0.588 -13.333  -0.444
  268    H5     U  25           H5         U  25  -0.742 -17.006   1.150
  269    H6     U  25           H6         U  25  -1.953 -17.381  -0.925
  270   1H5*    C  26          1H5*        C  26   0.473 -15.683  -6.334
  271   2H5*    C  26          2H5*        C  26   1.270 -16.656  -7.586
  272    H4*    C  26           H4*        C  26   2.680 -14.792  -7.322
  273    H3*    C  26           H3*        C  26   3.749 -17.114  -5.647
  274    H2*    C  26           H2*        C  26   5.490 -15.679  -4.850
  275   2HO*    C  26          2HO*        C  26   4.796 -13.870  -6.951
  276    H1*    C  26           H1*        C  26   4.006 -13.274  -4.811
  277   1H4     C  26          1H4         C  26   4.440 -15.091   1.273
  278   2H4     C  26          2H4         C  26   3.202 -16.306   1.047
  279    H5     C  26           H5         C  26   2.087 -16.652  -1.123
  280    H6     C  26           H6         C  26   2.124 -16.061  -3.490
  281   1H5*    C  27          1H5*        C  27   7.728 -18.672  -6.169
  282   2H5*    C  27          2H5*        C  27   6.614 -18.074  -4.924
  283    H4*    C  27           H4*        C  27   9.078 -16.496  -5.653
  284    H3*    C  27           H3*        C  27   8.921 -18.900  -3.783
  285    H2*    C  27           H2*        C  27  10.428 -17.760  -2.305
  286   2HO*    C  27          2HO*        C  27  10.672 -15.660  -4.207
  287    H1*    C  27           H1*        C  27   9.170 -15.309  -2.474
  288   1H4     C  27          1H4         C  27   6.715 -18.654   2.433
  289   2H4     C  27          2H4         C  27   5.219 -18.750   1.532
  290    H5     C  27           H5         C  27   5.094 -18.183  -0.863
  291    H6     C  27           H6         C  27   6.315 -17.209  -2.738
  292    H3T    C  27           H3T        C  27  11.311 -18.106  -4.848