*HEADER    RNA                                     23-JUN-00   1F6X              
*TITLE     SOLUTION STRUCTURE OF THE RNASE P RNA (M1 RNA) P4 STEM                
*TITLE    2 OLIGORIBONUCLEOTIDE                                                  
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: RNASE P RNA RIBOZYME, P4 DOMAIN;                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: P4 STEM;                                                   
*COMPND   5 ENGINEERED: 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 METAL BINDING SITE                                                   
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    M.SCHMITZ, I.TINOCO JR.                                               
*REVDAT   1   09-OCT-00 1F6X    0                                                

 { Combined x-plor distance and dihedral constraint file for P4wt }

{DISTANCE CONSTRAINTS FOR P4WT}

{Last modified Oct 7 1998: fixed AU, NOEs up to 2' + some 3'}
{Last modified Nov 30 1998: removed bogus tetraloop constraint}
{Last modified May 7 1999: added another 5-7 constraint (H2'-H6)}
{Last modified June 28 1999: added 3' and 4' constraints}
{Last modified July 3 1999: fixed 7-8 constraints (was: 6-7) }
{Last modified June 23 2000: commented 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 6: unpaired}

 {base pairing between 7 and 22 CG pair} { relax }
assign (residue 7 and name h41)(residue 22 and name o6) 1.7 .2 .2
assign (residue 7 and name n3)(residue 22 and name h21) 3.0 .2 .2
assign (residue 7 and name o2)(residue 22 and name h21) 2.0 .2 .2
assign (residue 7 and name n3)(residue 22 and name h1) 1.9 .2 .2

 {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
{assign (residue 13 and name h3)(residue 16 and name 06) 4.0 .2 .2}

 {end of basepairing constraints; 48 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) 2.5 0.0 2.5
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) 2.5 0.0 2.5 { overlap }
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) 2.5 0.0 2.5
assign (residue 3 and name h4')(residue 4 and name h8) 3.0 0.0 4.0 { overlap }
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 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) 3.0 0.0 4.0
assign (residue 4 and name h2)(residue 5 and name h1') 2.5 0.0 2.5

 {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'') 1.8 0.0 1.4
assign (residue 5 and name h8)(residue 5 and name h3') 2.5 0.0 2.5

 {constraints for residue 5 to 6 from expt - ??}
assign (residue 5 and name h1')(residue 6 and name h3') 2.0 0.0 3.0
assign (residue 5 and name h2'')(residue 6 and name h5) 3.0 0.0 4.0
{assign (residue 5 and name h2'')(residue 6 and name h6) 3.0 0.0 4.0}

 {constraints for residue 5 to 7 from expt}
assign (residue 5 and name h1')(residue 7 and name h6) 3.0 0.0 4.0 { overlap }
assign (residue 5 and name h1')(residue 7 and name h5) 2.5 0.0 2.5
assign (residue 5 and name h2'')(residue 7 and name h6) 2.5 0.0 2.5
assign (residue 5 and name h2'')(residue 7 and name h5) 2.0 0.0 2.0
assign (residue 5 and name h8)(residue 7 and name h5) 3.0 0.0 4.0

 {constraints for residue 6 from expt}
assign (residue 6 and name h6)(residue 6 and name h1') 2.0 0.0 2.0
assign (residue 6 and name h6)(residue 6 and name h2'') 1.8 0.0 1.4
assign (residue 6 and name h3')(residue 6 and name h6) 2.0 0.0 2.0

 {constraints for residue 6 to 7 from expt}
assign (residue 6 and name h1')(residue 7 and name h5) 2.5 0.0 2.5
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 h5) 2.5 0.0 2.5
assign (residue 6 and name h2'')(residue 7 and name h6) 2.5 0.0 2.5
assign (residue 6 and name h3')(residue 7 and name h6) 3.0 0.0 4.0

 {constraints for residue 7 from expt}
assign (residue 7 and name h6)(residue 7 and name h1') 2.0 0.0 2.0
assign (residue 7 and name h6)(residue 7 and name h2'') 2.5 0.0 2.5
assign (residue 7 and name h5)(residue 7 and name h1') 3.0 0.0 4.0

 {constraints for residue 7 to 8 from expt}
assign (residue 7 and name h1')(residue 8 and name h6) 2.5 0.0 2.5
assign (residue 7 and name h2'')(residue 8 and name h6) 1.8 0.0 1.4
assign (residue 7 and name h3')(residue 8 and name h6) 2.5 0.0 2.5
assign (residue 7 and name h6)(residue 8 and name h6) 3.0 0.0 4.0
assign (residue 7 and name h6)(residue 8 and name h5) 2.5 0.0 2.5
assign (residue 7 and name h5)(residue 8 and name h5) 3.0 0.0 4.0

 {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'') 2.5 0.0 2.5
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
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 { overlap? }
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) 2.5 0.0 2.5 { overlap! }
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) 2.0 0.0 2.0
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 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) 2.0 0.0 2.0
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 2.0
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) 2.5 0.0 2.5

 {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 15 and name h5) 2.5 0.0 2.5
assign (residue 13 and name h2'')(residue 15 and name h5) 2.0 0.0 2.0
assign (residue 13 and name h2'')(residue 15 and name h6) 3.0 0.0 4.0
assign (residue 13 and name h3')(residue 15 and name h5) 3.0 0.0 4.0
assign (residue 13 and name h6)(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 h3')(residue 15 and name h5) 2.0 0.0 2.0
assign (residue 14 and name h3')(residue 15 and name h6) 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 h4')(residue 15 and name h6) 2.0 0.0 2.0
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
assign (residue 14 and name h6)(residue 15 and name h6) 2.0 0.0 2.0

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

 {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 h1')(residue 17 and name h1') 2.5 0.0 2.5
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 h1') 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) 2.0 0.0 2.0
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

 {constraints for residue 18 to 12 from expt}
assign (residue 18 and name h2)(residue 12 and name h1') 2.5 0.0 2.5

 {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) 3.0 0.0 4.0
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) 2.5 0.0 2.5
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) 2.5 0.0 2.5
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

 {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) 2.0 0.0 2.0
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) 2.0 0.0 2.0
assign (residue 22 and name h4')(residue 23 and name h6) 2.5 0.0 2.5 { overlap }
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 { overlap }
assign (residue 23 and name h4')(residue 24 and name h6) 3.0 0.0 4.0
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) 2.5 0.0 2.5 { overlap }
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) 2.0 0.0 2.0 { > H2'' }
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 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; 69 intra, 192 inter, 261 total}

 {end of distance restraints; 309 total}

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

{TORSION ANGLE CONSTRAINTS FOR P4WT}

{Last modified Oct. 4 1998: all angles}
{Last modified May. 9 1999: fixed UUCG torsions}
{Last modified May. 19 1999: added U6,C7 beta constraints}
{Last modified Jul. 13 1999: fixed 2'-endo sugars}
{Last modified Jul. 23 2000: commented 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 7 and name h42)(residue 7 and name n4)
    (residue 7 and name c4)(residue 7 and name c5) 10 0 5 2
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


 { 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 7 and name c4')(residue 7 and name o4')
    (residue 7 and name c1')(residue 7 and name c2') 2 0 5 2
assign (residue 7 and name o4')(residue 7 and name c1')
    (residue 7 and name c2')(residue 7 and name c3') 2 -22 5 2
assign (residue 7 and name c1')(residue 7 and name c2')
    (residue 7 and name c3')(residue 7 and name c4') 2 36 5 2 
assign (residue 7 and name c2')(residue 7 and name c3')
    (residue 7 and name c4')(residue 7 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 5 and name c4')(residue 5 and name o4')
    (residue 5 and name c1')(residue 5 and name c2') 2 -20 20 2
assign (residue 5 and name o4')(residue 5 and name c1')
    (residue 5 and name c2')(residue 5 and name c3') 2 15 25 2
assign (residue 5 and name c1')(residue 5 and name c2')
    (residue 5 and name c3')(residue 5 and name c4') 2 0 35 2 
assign (residue 5 and name c2')(residue 5 and name c3')
    (residue 5 and name c4')(residue 5 and name o4') 2 0 40 2

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

 {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


 { 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 7 and name o4')(residue 7 and name c1')
    (residue 7 and name n1)(residue 7 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


 { 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

 { G5: perhaps not 100% A-form, not constrained to be safe }

 { U6,C7: 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 0 110 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') 2 180 30 2
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

{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

 { G5-C7: around bulge loop, not constrained }

assign (residue 8 and name o5')(residue 8 and name c5')
    (residue 8 and name c4')(residue 8 and name c3') 2 55 30 2
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

{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

 { G5-C7: around bulge loop, not constrained }

assign (residue 8 and name c4')(residue 8 and name c3')
    (residue 8 and name o3')(residue 9 and name p) 2 -155 30 2
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

{backbone torsion angle alpha}
{used in 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

 { G5-C7: around bulge loop, not constrained }

assign (residue 7 and name o3')(residue 8 and name p)
    (residue 8 and name o5')(residue 8 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 paper Cheong }
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
assign (residue 21 and name o3')(residue 22 and name p)
    (residue 22 and name o5')(residue 22 and name c5') 2 -70 30 2

 { G22-C23: continuous strand of bulge, not constrained }

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

{backbone torsion angle zeta}
{used in 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

 { U6-C7: around bulge, not constrained }

assign (residue 7 and name c3')(residue 7 and name o3')
    (residue 8 and name p)(residue 8 and name o5') 2 -70 30 2
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 paper Cheong }
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 this either; funny shift and strong 3JP/H5'/H5''}
{assign (residue 16 and name c3')(residue 16 and name o3')
    (residue 17 and name p)(residue 17 and name o5') 2 -70 30 2}

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
assign (residue 21 and name c3')(residue 21 and name o3')
    (residue 22 and name p)(residue 22 and name o5') 2 -70 30 2

 { G22-C23: continuous strand of bulge, not constrained }

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


  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          H5*         G   1 -22.136  -9.015  -2.204
    2   2H5*    G   1          H5**        G   1 -21.204  -9.829  -3.478
    3    H4*    G   1           H4*        G   1 -20.674  -7.410  -3.307
    4    H3*    G   1           H3*        G   1 -18.465  -9.426  -2.713
    5    H2*    G   1           H2*        G   1 -17.006  -7.668  -2.111
    6   2HO*    G   1          2HO*        G   1 -18.737  -5.734  -3.253
    7    H1*    G   1           H1*        G   1 -18.899  -5.848  -1.098
    8    H8     G   1           H8         G   1 -17.423  -9.384  -0.494
    9    H1     G   1           H1         G   1 -17.673  -5.541   4.643
   10   1H2     G   1          H21         G   1 -18.820  -3.701   4.151
   11   2H2     G   1          H22         G   1 -19.346  -3.350   2.520
   12    H5T    G   1           H5T        G   1 -19.809 -10.609  -1.872
   13   1H5*    G   2          H5*         G   2 -18.175  -6.058  -6.408
   14   2H5*    G   2          H5**        G   2 -16.582  -6.272  -7.164
   15    H4*    G   2           H4*        G   2 -17.328  -3.879  -6.442
   16    H3*    G   2           H3*        G   2 -14.597  -5.117  -5.895
   17    H2*    G   2           H2*        G   2 -13.976  -3.180  -4.614
   18   2HO*    G   2          2HO*        G   2 -15.649  -1.367  -4.668
   19    H1*    G   2           H1*        G   2 -16.370  -2.798  -3.291
   20    H8     G   2           H8         G   2 -15.752  -6.521  -3.615
   21    H1     G   2           H1         G   2 -12.510  -3.767   1.192
   22   1H2     G   2          H21         G   2 -12.705  -1.560   1.072
   23   2H2     G   2          H22         G   2 -13.558  -0.773  -0.238
   24   1H5*    A   3          H5*         A   3 -13.872  -1.338  -6.532
   25   2H5*    A   3          H5**        A   3 -12.695  -0.987  -7.814
   26    H4*    A   3           H4*        A   3 -11.967   0.108  -5.793
   27    H3*    A   3           H3*        A   3 -10.321  -2.386  -6.455
   28    H2*    A   3           H2*        A   3  -9.001  -1.921  -4.501
   29   2HO*    A   3          2HO*        A   3  -9.817   0.343  -3.519
   30    H1*    A   3           H1*        A   3 -11.097  -1.000  -2.879
   31    H8     A   3           H8         A   3 -11.876  -4.193  -4.868
   32   1H6     A   3          H61         A   3  -9.515  -7.236  -0.010
   33   2H6     A   3          H62         A   3 -10.380  -7.400  -1.522
   34    H2     A   3           H2         A   3  -8.797  -2.875   0.615
   35   1H5*    A   4          H5*         A   4  -7.955   0.702  -4.963
   36   2H5*    A   4          H5**        A   4  -6.566   1.001  -6.027
   37    H4*    A   4           H4*        A   4  -5.831   0.736  -3.708
   38    H3*    A   4           H3*        A   4  -5.053  -1.551  -5.586
   39    H2*    A   4           H2*        A   4  -3.944  -2.590  -3.730
   40   2HO*    A   4          2HO*        A   4  -4.215  -0.589  -1.874
   41    H1*    A   4           H1*        A   4  -5.773  -1.791  -1.739
   42    H8     A   4           H8         A   4  -7.178  -3.284  -5.016
   43   1H6     A   4          H61         A   4  -6.981  -8.714  -2.027
   44   2H6     A   4          H62         A   4  -7.594  -7.876  -3.435
   45    H2     A   4           H2         A   4  -5.057  -5.635   0.576
   46   1H5*    G   5          H5*         G   5   0.041  -1.092  -4.817
   47   2H5*    G   5          H5**        G   5  -0.422  -2.790  -5.048
   48    H4*    G   5           H4*        G   5  -0.132  -1.272  -2.440
   49    H3*    G   5           H3*        G   5   1.876  -2.698  -3.617
   50    H2*    G   5           H2*        G   5   0.592  -4.754  -3.952
   51   2HO*    G   5          2HO*        G   5   2.521  -5.033  -2.545
   52    H1*    G   5           H1*        G   5  -0.505  -4.567  -1.129
   53    H8     G   5           H8         G   5  -2.483  -4.294  -4.415
   54    H1     G   5           H1         G   5  -2.882 -10.003  -1.508
   55   1H2     G   5          H21         G   5  -1.442 -10.099   0.182
   56   2H2     G   5          H22         G   5  -0.428  -8.741   0.614
   57   1H5*    U   6          H5*         U   6   3.403  -1.797   1.275
   58   2H5*    U   6          H5**        U   6   5.127  -2.097   0.970
   59    H4*    U   6           H4*        U   6   4.771  -4.249   1.590
   60    H3*    U   6           H3*        U   6   3.296  -4.218  -1.041
   61    H2*    U   6           H2*        U   6   1.626  -5.670  -0.248
   62   2HO*    U   6          2HO*        U   6   2.292  -7.697   0.232
   63    H1*    U   6           H1*        U   6   2.909  -5.976   2.459
   64    H3     U   6           H3         U   6  -1.306  -7.535   3.315
   65    H5     U   6           H5         U   6  -1.855  -3.479   2.292
   66    H6     U   6           H6         U   6   0.496  -3.391   1.686
   67   1H5*    C   7          H5*         C   7   8.895  -6.486  -1.838
   68   2H5*    C   7          H5**        C   7   7.418  -6.125  -2.750
   69    H4*    C   7           H4*        C   7   8.195  -8.627  -1.269
   70    H3*    C   7           H3*        C   7   6.899  -8.047  -3.985
   71    H2*    C   7           H2*        C   7   5.943 -10.242  -3.857
   72   2HO*    C   7          2HO*        C   7   7.093 -11.819  -3.029
   73    H1*    C   7           H1*        C   7   5.574 -10.270  -1.049
   74   1H4     C   7          H41         C   7  -0.097  -9.558  -3.934
   75   2H4     C   7          H42         C   7  -0.109  -7.913  -3.336
   76    H5     C   7           H5         C   7   1.910  -6.834  -2.414
   77    H6     C   7           H6         C   7   4.217  -7.210  -1.717
   78   1H5*    C   8          H5*         C   8   9.562 -11.568  -4.307
   79   2H5*    C   8          H5**        C   8  10.747 -11.322  -5.606
   80    H4*    C   8           H4*        C   8   9.903 -13.537  -5.868
   81    H3*    C   8           H3*        C   8   8.634 -11.601  -7.865
   82    H2*    C   8           H2*        C   8   7.354 -13.458  -8.734
   83   2HO*    C   8          2HO*        C   8   8.056 -15.566  -7.381
   84    H1*    C   8           H1*        C   8   6.691 -14.582  -6.306
   85   1H4     C   8          H41         C   8   1.852 -10.671  -7.684
   86   2H4     C   8          H42         C   8   2.722  -9.304  -7.024
   87    H5     C   8           H5         C   8   4.997  -9.515  -6.106
   88    H6     C   8           H6         C   8   6.898 -11.024  -5.838
   89   1H5*    G   9          H5*         G   9   9.873 -14.849  -9.698
   90   2H5*    G   9          H5**        G   9  10.908 -14.813 -11.140
   91    H4*    G   9           H4*        G   9   9.021 -16.153 -11.703
   92    H3*    G   9           H3*        G   9   8.749 -13.329 -12.851
   93    H2*    G   9           H2*        G   9   6.644 -14.013 -13.800
   94   2HO*    G   9          2HO*        G   9   7.080 -16.695 -13.004
   95    H1*    G   9           H1*        G   9   5.767 -15.528 -11.643
   96    H8     G   9           H8         G   9   7.493 -12.223 -10.685
   97    H1     G   9           H1         G   9   1.207 -11.739 -11.898
   98   1H2     G   9          H21         G   9   0.433 -13.672 -12.671
   99   2H2     G   9          H22         G   9   1.488 -15.029 -12.993
  100   1H5*    G  10          H5*         G  10   7.550 -16.232 -15.553
  101   2H5*    G  10          H5**        G  10   8.321 -16.069 -17.143
  102    H4*    G  10           H4*        G  10   5.952 -16.321 -17.484
  103    H3*    G  10           H3*        G  10   6.873 -13.425 -17.881
  104    H2*    G  10           H2*        G  10   4.584 -12.930 -18.505
  105   2HO*    G  10          2HO*        G  10   4.070 -15.735 -18.368
  106    H1*    G  10           H1*        G  10   3.405 -14.357 -16.470
  107    H8     G  10           H8         G  10   6.737 -12.589 -15.619
  108    H1     G  10           H1         G  10   1.472  -9.030 -14.732
  109   1H2     G  10          H21         G  10  -0.296 -10.065 -15.591
  110   2H2     G  10          H22         G  10  -0.205 -11.714 -16.172
  111   1H5*    U  11          H5*         U  11   4.640 -14.615 -21.812
  112   2H5*    U  11          H5**        U  11   5.727 -13.875 -23.004
  113    H4*    U  11           H4*        U  11   3.337 -13.218 -23.288
  114    H3*    U  11           H3*        U  11   5.356 -11.010 -22.625
  115    H2*    U  11           H2*        U  11   3.532  -9.460 -22.838
  116   2HO*    U  11          2HO*        U  11   2.188 -11.680 -24.000
  117    H1*    U  11           H1*        U  11   1.666 -10.955 -21.465
  118    H3     U  11           H3         U  11   2.667  -7.691 -18.446
  119    H5     U  11           H5         U  11   5.970 -10.314 -18.290
  120    H6     U  11           H6         U  11   5.051 -11.469 -20.220
  121   1H5*    C  12          H5*         C  12   2.288  -9.095 -24.882
  122   2H5*    C  12          H5**        C  12   3.089  -8.943 -26.456
  123    H4*    C  12           H4*        C  12   2.146  -6.823 -26.080
  124    H3*    C  12           H3*        C  12   5.051  -6.702 -25.105
  125    H2*    C  12           H2*        C  12   4.608  -4.326 -24.764
  126   2HO*    C  12          2HO*        C  12   2.093  -4.754 -26.036
  127    H1*    C  12           H1*        C  12   2.082  -4.713 -23.671
  128   1H4     C  12          H41         C  12   6.356  -4.072 -18.945
  129   2H4     C  12          H42         C  12   6.356  -5.811 -18.747
  130    H5     C  12           H5         C  12   5.001  -7.287 -20.174
  131    H6     C  12           H6         C  12   3.592  -7.381 -22.154
  132   1H5*    U  13          H5*         U  13   5.236  -3.141 -26.687
  133   2H5*    U  13          H5**        U  13   6.833  -3.062 -27.456
  134    H4*    U  13           H4*        U  13   6.512  -1.603 -25.395
  135    H3*    U  13           H3*        U  13   8.767  -3.680 -25.449
  136    H2*    U  13           H2*        U  13   9.455  -2.765 -23.328
  137   2HO*    U  13          2HO*        U  13   8.087  -0.777 -22.669
  138    H1*    U  13           H1*        U  13   6.855  -2.371 -22.322
  139    H3     U  13           H3         U  13   9.569  -5.616 -20.161
  140    H5     U  13           H5         U  13   6.741  -7.579 -22.600
  141    H6     U  13           H6         U  13   6.199  -5.424 -23.577
  142   1H5*    U  14          H5*         U  14  11.114   0.252 -23.635
  143   2H5*    U  14          H5**        U  14   9.702   0.209 -24.704
  144    H4*    U  14           H4*        U  14  12.400   1.342 -25.435
  145    H3*    U  14           H3*        U  14  10.619   2.751 -23.840
  146    H2*    U  14           H2*        U  14   8.802   2.832 -25.430
  147   2HO*    U  14          2HO*        U  14   9.005   4.956 -25.387
  148    H1*    U  14           H1*        U  14  10.785   3.218 -27.703
  149    H3     U  14           H3         U  14   7.370   2.923 -30.670
  150    H5     U  14           H5         U  14   6.243   0.173 -27.676
  151    H6     U  14           H6         U  14   8.257   0.783 -26.456
  152   1H5*    C  15          H5*         C  15  11.847   6.249 -21.807
  153   2H5*    C  15          H5**        C  15  13.096   5.118 -21.248
  154    H4*    C  15           H4*        C  15  11.190   5.557 -19.625
  155    H3*    C  15           H3*        C  15  12.527   3.160 -19.822
  156    H2*    C  15           H2*        C  15  11.038   2.367 -21.628
  157   2HO*    C  15          2HO*        C  15  11.233   0.815 -19.906
  158    H1*    C  15           H1*        C  15   8.813   3.276 -19.727
  159   1H4     C  15          H41         C  15   4.572   2.872 -24.435
  160   2H4     C  15          H42         C  15   5.401   1.444 -25.016
  161    H5     C  15           H5         C  15   7.569   0.732 -24.120
  162    H6     C  15           H6         C  15   9.342   1.264 -22.558
  163   1H5*    G  16          H5*         G  16   9.046   1.928 -14.930
  164   2H5*    G  16          H5**        G  16   9.094   1.392 -16.622
  165    H4*    G  16           H4*        G  16   8.558   4.287 -15.959
  166    H3*    G  16           H3*        G  16   6.505   2.008 -15.925
  167    H2*    G  16           H2*        G  16   4.953   3.600 -16.894
  168   2HO*    G  16          2HO*        G  16   5.177   5.663 -16.455
  169    H1*    G  16           H1*        G  16   6.730   4.598 -18.750
  170    H8     G  16           H8         G  16   4.166   3.279 -19.365
  171    H1     G  16           H1         G  16   7.812  -1.918 -20.234
  172   1H2     G  16          H21         G  16   9.747  -1.691 -19.186
  173   2H2     G  16          H22         G  16  10.229  -0.168 -18.466
  174   1H5*    G  17          H5*         G  17   4.750   4.688 -14.540
  175   2H5*    G  17          H5**        G  17   3.504   4.918 -13.300
  176    H4*    G  17           H4*        G  17   2.255   4.586 -15.249
  177    H3*    G  17           H3*        G  17   2.549   1.825 -13.946
  178    H2*    G  17           H2*        G  17   1.146   1.015 -15.755
  179   2HO*    G  17          2HO*        G  17   0.834   3.613 -16.807
  180    H1*    G  17           H1*        G  17   2.438   2.412 -17.759
  181    H8     G  17           H8         G  17   4.546   1.024 -14.830
  182    H1     G  17           H1         G  17   3.961  -2.906 -19.840
  183   1H2     G  17          H21         G  17   2.667  -2.005 -21.392
  184   2H2     G  17          H22         G  17   1.755  -0.539 -21.085
  185   1H5*    A  18          H5*         A  18  -1.321   2.239 -15.781
  186   2H5*    A  18          H5**        A  18  -2.479   1.491 -14.666
  187    H4*    A  18           H4*        A  18  -2.450   0.527 -16.998
  188    H3*    A  18           H3*        A  18  -1.811  -1.355 -14.661
  189    H2*    A  18           H2*        A  18  -1.822  -3.111 -16.316
  190   2HO*    A  18          2HO*        A  18  -2.537  -1.800 -18.548
  191    H1*    A  18           H1*        A  18  -0.623  -1.580 -18.359
  192    H8     A  18           H8         A  18   1.249  -1.204 -15.066
  193   1H6     A  18          H61         A  18   4.173  -6.459 -16.579
  194   2H6     A  18          H62         A  18   4.193  -5.060 -15.529
  195    H2     A  18           H2         A  18   0.847  -5.842 -19.496
  196   1H5*    C  19          H5*         C  19  -4.193  -3.398 -17.317
  197   2H5*    C  19          H5**        C  19  -5.692  -3.819 -16.466
  198    H4*    C  19           H4*        C  19  -5.002  -5.826 -17.495
  199    H3*    C  19           H3*        C  19  -4.051  -5.831 -14.582
  200    H2*    C  19           H2*        C  19  -3.114  -8.003 -15.005
  201   2HO*    C  19          2HO*        C  19  -4.438  -8.102 -17.516
  202    H1*    C  19           H1*        C  19  -2.295  -7.509 -17.653
  203   1H4     C  19          H41         C  19   3.062  -6.940 -14.246
  204   2H4     C  19          H42         C  19   2.477  -5.498 -13.446
  205    H5     C  19           H5         C  19   0.188  -4.656 -13.760
  206    H6     C  19           H6         C  19  -1.906  -4.999 -14.960
  207   1H5*    C  20          H5*         C  20  -6.531  -9.573 -15.556
  208   2H5*    C  20          H5**        C  20  -7.492  -9.892 -14.098
  209    H4*    C  20           H4*        C  20  -6.302 -11.909 -14.899
  210    H3*    C  20           H3*        C  20  -5.422 -10.785 -12.189
  211    H2*    C  20           H2*        C  20  -3.911 -12.662 -12.037
  212   2HO*    C  20          2HO*        C  20  -4.151 -14.250 -13.933
  213    H1*    C  20           H1*        C  20  -3.099 -12.637 -14.697
  214   1H4     C  20          H41         C  20   1.367  -9.345 -11.552
  215   2H4     C  20          H42         C  20   0.326  -7.944 -11.436
  216    H5     C  20           H5         C  20  -2.016  -7.976 -12.195
  217    H6     C  20           H6         C  20  -3.752  -9.346 -13.225
  218   1H5*    G  21          H5*         G  21  -6.809 -15.287 -11.360
  219   2H5*    G  21          H5**        G  21  -7.212 -15.136  -9.639
  220    H4*    G  21           H4*        G  21  -5.412 -16.858 -10.317
  221    H3*    G  21           H3*        G  21  -4.944 -14.785  -8.119
  222    H2*    G  21           H2*        G  21  -2.778 -15.820  -7.791
  223   2HO*    G  21          2HO*        G  21  -2.315 -17.830  -8.877
  224    H1*    G  21           H1*        G  21  -2.179 -16.163 -10.473
  225    H8     G  21           H8         G  21  -3.957 -12.846  -9.727
  226    H1     G  21           H1         G  21   2.410 -12.706  -8.920
  227   1H2     G  21          H21         G  21   3.246 -14.753  -9.136
  228   2H2     G  21          H22         G  21   2.219 -16.155  -9.340
  229   1H5*    G  22          H5*         G  22  -5.037 -18.693  -6.179
  230   2H5*    G  22          H5**        G  22  -5.881 -18.735  -4.618
  231    H4*    G  22           H4*        G  22  -3.526 -19.380  -4.368
  232    H3*    G  22           H3*        G  22  -4.337 -16.720  -3.097
  233    H2*    G  22           H2*        G  22  -2.064 -16.502  -2.307
  234   2HO*    G  22          2HO*        G  22  -0.777 -18.623  -3.085
  235    H1*    G  22           H1*        G  22  -0.823 -17.348  -4.627
  236    H8     G  22           H8         G  22  -3.781 -15.323  -5.770
  237    H1     G  22           H1         G  22   1.051 -11.715  -3.548
  238   1H2     G  22          H21         G  22   2.580 -13.011  -2.588
  239   2H2     G  22          H22         G  22   2.309 -14.720  -2.329
  240   1H5*    C  23          H5*         C  23  -3.051 -18.524   0.390
  241   2H5*    C  23          H5**        C  23  -4.192 -18.227   1.717
  242    H4*    C  23           H4*        C  23  -2.056 -17.081   2.113
  243    H3*    C  23           H3*        C  23  -4.452 -15.262   1.545
  244    H2*    C  23           H2*        C  23  -2.967 -13.381   1.894
  245   2HO*    C  23          2HO*        C  23  -1.913 -14.347   3.739
  246    H1*    C  23           H1*        C  23  -0.832 -14.399   0.470
  247   1H4     C  23          H41         C  23  -4.234 -10.863  -3.616
  248   2H4     C  23          H42         C  23  -5.175 -12.265  -4.073
  249    H5     C  23           H5         C  23  -5.022 -14.403  -2.858
  250    H6     C  23           H6         C  23  -3.846 -15.603  -1.087
  251   1H5*    U  24          H5*         U  24  -3.550 -13.994   5.818
  252   2H5*    U  24          H5**        U  24  -5.132 -13.462   6.423
  253    H4*    U  24           H4*        U  24  -3.219 -11.703   6.084
  254    H3*    U  24           H3*        U  24  -6.108 -11.312   5.153
  255    H2*    U  24           H2*        U  24  -5.452  -9.161   4.316
  256   2HO*    U  24          2HO*        U  24  -2.908  -8.954   5.170
  257    H1*    U  24           H1*        U  24  -2.864  -9.890   3.476
  258    H3     U  24           H3         U  24  -5.388  -8.466  -0.112
  259    H5     U  24           H5         U  24  -6.259 -12.568   0.364
  260    H6     U  24           H6         U  24  -5.046 -12.505   2.471
  261   1H5*    U  25          H5*         U  25  -4.652  -7.953   8.014
  262   2H5*    U  25          H5**        U  25  -6.096  -7.235   8.755
  263    H4*    U  25           H4*        U  25  -4.471  -5.676   7.481
  264    H3*    U  25           H3*        U  25  -7.490  -5.712   7.008
  265    H2*    U  25           H2*        U  25  -7.179  -3.987   5.348
  266   2HO*    U  25          2HO*        U  25  -5.615  -2.574   5.589
  267    H1*    U  25           H1*        U  25  -4.905  -5.041   4.178
  268    H3     U  25           H3         U  25  -8.329  -5.679   1.194
  269    H5     U  25           H5         U  25  -8.727  -8.814   3.990
  270    H6     U  25           H6         U  25  -7.006  -7.738   5.329
  271   1H5*    C  26          H5*         C  26  -6.734  -1.964   7.302
  272   2H5*    C  26          H5**        C  26  -7.536  -1.008   8.565
  273    H4*    C  26           H4*        C  26  -8.002   0.063   6.480
  274    H3*    C  26           H3*        C  26 -10.390  -1.557   7.491
  275    H2*    C  26           H2*        C  26 -11.588  -0.917   5.521
  276   2HO*    C  26          2HO*        C  26 -11.346   1.047   4.751
  277    H1*    C  26           H1*        C  26  -9.378  -0.849   3.754
  278   1H4     C  26          H41         C  26 -12.556  -6.161   2.272
  279   2H4     C  26          H42         C  26 -11.957  -6.979   3.697
  280    H5     C  26           H5         C  26 -10.444  -5.879   5.304
  281    H6     C  26           H6         C  26  -9.423  -3.753   5.934
  282   1H5*    C  27          H5*         C  27 -14.082   1.695   8.932
  283   2H5*    C  27          H5**        C  27 -13.946  -0.075   8.948
  284    H4*    C  27           H4*        C  27 -15.178   1.727   6.863
  285    H3*    C  27           H3*        C  27 -16.042  -0.841   8.278
  286    H2*    C  27           H2*        C  27 -17.478  -1.260   6.420
  287   2HO*    C  27          2HO*        C  27 -16.891   1.413   5.589
  288    H1*    C  27           H1*        C  27 -15.654  -0.385   4.477
  289   1H4     C  27          H41         C  27 -15.486  -6.787   4.943
  290   2H4     C  27          H42         C  27 -13.908  -6.633   5.684
  291    H5     C  27           H5         C  27 -13.010  -4.460   6.424
  292    H6     C  27           H6         C  27 -13.418  -2.053   6.468
  293    H3T    C  27           H3T        C  27 -17.030   1.794   7.880