*HEADER    RNA                                     03-MAY-99   1KOS              
*TITLE     SOLUTION NMR STRUCTURE OF AN ANALOG OF THE YEAST TRNA PHE T           
*TITLE    2 STEM LOOP CONTAINING RIBOTHYMIDINE AT ITS NATURALLY                  
*TITLE    3 OCCURRING POSITION                                                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-R(*CP*UP*GP*UP*GP*(5MU)P*UP*CP*GP*AP*UP*(CH)            
*COMPND   3 P*CP*AP*CP*AP*G)- 3';                                                
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 FRAGMENT: TPSIC DOMAIN OF TRNA;                                      
*COMPND   6 ENGINEERED: YES;                                                     
*COMPND   7 MUTATION: +C49C;                                                     
*COMPND   8 BIOLOGICAL_UNIT: MONOMER;                                            
*COMPND   9 OTHER_DETAILS: C60 IS PROTONATED                                     
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SEQUENCE FROM YEAST (SACCHAROMYCES                    
*SOURCE   4 CEREVISIAE) TRNA PHE                                                 
*KEYWDS    TRNA, T STEM LOOP, TRNA DOMAIN, RNA HAIRPIN, RNA FOLDING              
*EXPDTA    NMR, 8 STRUCTURES                                                     
*AUTHOR    K.M.KOSHLAP, R.GUENTHER, E.SOCHACKA, A.MALKIEWICZ, P.F.AGRIS          
*REVDAT   1   22-OCT-99 1KOS    0                                                




!Table of non-exchangeable restraints for rT54 T stem/loop
!
assign (resid  10 and name     H2)(resid  13 and name     H6) 4.5 2.7 0.9
assign (resid   4 and name     H6)(resid   5 and name     H8) 4.5 2.7 0.9
assign (resid  14 and name     H8)(resid  15 and name     H6) 4.5 2.7 0.9
assign (resid  16 and name     H8)(resid  15 and name     H6) 4.8 3.0 1.0
assign (resid   5 and name     H8)(resid   6 and name     H6) 4.3 2.5 0.9
assign (resid  16 and name     H8)(resid  17 and name     H8) 4.9 3.1 1.0
assign (resid  12 and name     H6)(resid  12 and name     H5) 2.4 0.6 0.5
assign (resid   8 and name     H6)(resid   8 and name     H5) 2.4 0.6 0.5
assign (resid  12 and name     H6)(resid  12 and name    H1') 3.7 1.9 0.7
assign (resid  13 and name     H6)(resid  12 and name    H1') 3.5 1.7 0.7
assign (resid   7 and name     H6)(resid   7 and name    H1') 3.6 1.8 0.7
assign (resid  14 and name     H8)(resid  14 and name    H1') 4.0 2.2 0.8
assign (resid  10 and name     H8)(resid  10 and name    H1') 2.9 1.1 0.6
assign (resid  17 and name     H8)(resid  16 and name    H1') 4.3 2.5 0.9
assign (resid  16 and name     H8)(resid  16 and name    H1') 3.5 1.7 0.7
assign (resid  16 and name     H2)(resid  16 and name    H1') 5.1 3.3 1.0
assign (resid   3 and name     H8)(resid   3 and name    H1') 3.8 2.0 0.8
assign (resid   4 and name     H6)(resid   3 and name    H1') 3.7 1.9 0.7
assign (resid  16 and name     H2)(resid   3 and name    H1') 3.5 1.7 0.7
assign (resid   7 and name     H6)(resid   6 and name    H1') 3.3 1.5 0.7
assign (resid   6 and name     H6)(resid   6 and name    H1') 3.6 1.8 0.7
assign (resid  17 and name     H8)(resid  17 and name    H1') 3.5 1.7 0.7
assign (resid  16 and name     H2)(resid  17 and name    H1') 3.5 1.7 0.7
assign (resid   5 and name     H8)(resid   5 and name    H1') 3.6 1.8 0.7
assign (resid  14 and name     H2)(resid   5 and name    H1') 3.1 1.3 0.6
assign (resid   6 and name     H6)(resid   5 and name    H1') 4.6 2.8 0.9
assign (resid   2 and name     H6)(resid   2 and name    H1') 3.9 2.1 0.8
assign (resid   3 and name     H8)(resid   2 and name    H1') 4.2 2.4 0.8
assign (resid   1 and name     H6)(resid   1 and name    H1') 3.2 1.4 0.6
assign (resid   5 and name     H8)(resid   4 and name    H1') 2.8 1.0 0.6
assign (resid   8 and name     H6)(resid   8 and name    H1') 3.2 1.4 0.6
assign (resid  14 and name     H8)(resid  15 and name     H5) 3.9 2.1 0.8
assign (resid   4 and name     H6)(resid   4 and name    H1') 3.3 1.5 0.7
assign (resid  15 and name     H6)(resid  15 and name     H5) 2.5 0.7 0.5
assign (resid  13 and name     H6)(resid  13 and name     H5) 2.5 0.7 0.5
assign (resid   2 and name     H6)(resid   2 and name     H5) 2.4 0.6 0.5
assign (resid  16 and name     H8)(resid  15 and name    H1') 4.1 2.3 0.8
assign (resid  15 and name     H6)(resid  15 and name    H1') 3.4 1.6 0.7
assign (resid  14 and name     H2)(resid  15 and name    H1') 3.7 1.9 0.7
assign (resid  14 and name     H8)(resid  13 and name    H1') 5.2 3.4 1.0
assign (resid  10 and name     H2)(resid  13 and name    H1') 4.2 2.4 0.8
assign (resid  13 and name     H6)(resid  13 and name    H1') 3.5 1.7 0.7
assign (resid  10 and name     H8)(resid  10 and name    H2') 2.6 0.8 0.5
assign (resid   4 and name     H6)(resid   4 and name     H5) 2.4 0.6 0.5
assign (resid   9 and name     H8)(resid   9 and name    H3') 3.6 1.8 0.7
assign (resid  14 and name     H8)(resid  14 and name    H3') 3.1 1.3 0.6
assign (resid  15 and name     H6)(resid  14 and name    H3') 3.5 1.7 0.7
assign (resid  10 and name     H8)(resid  10 and name    H3') 3.7 1.9 0.7
assign (resid  14 and name     H8)(resid  13 and name    H3') 4.1 2.3 0.8
assign (resid   1 and name     H6)(resid   1 and name     H5) 2.4 0.6 0.5
assign (resid   2 and name     H6)(resid   1 and name    H1') 3.4 1.6 0.7
assign (resid   3 and name     H8)(resid   4 and name     H5) 3.3 1.5 0.7
assign (resid   7 and name     H6)(resid   7 and name    H2') 2.7 0.9 0.5
assign (resid  16 and name     H8)(resid  16 and name    H3') 3.0 1.2 0.6
assign (resid  17 and name     H8)(resid  16 and name    H3') 3.4 1.6 0.7
assign (resid  11 and name     H6)(resid  11 and name    H2') 2.5 0.7 0.5
assign (resid  10 and name     H8)(resid  10 and name    H4') 6.8 5.0 1.4
assign (resid   2 and name     H6)(resid   1 and name    H2') 2.1 0.3 0.4
assign (resid  15 and name     H6)(resid  15 and name    H3') 2.2 0.4 0.4
assign (resid  16 and name     H8)(resid  15 and name    H3') 2.6 0.8 0.5
assign (resid  14 and name     H8)(resid  14 and name    H4') 4.8 3.0 1.0
assign (resid   5 and name     H8)(resid   5 and name    H3') 2.3 0.5 0.5
assign (resid  12 and name     H6)(resid  12 and name    H2') 2.4 0.6 0.5
assign (resid  17 and name     H8)(resid  16 and name    H2') 2.5 0.7 0.5
assign (resid  16 and name     H8)(resid  16 and name    H2') 2.8 1.0 0.6
assign (resid  16 and name     H2)(resid  16 and name    H2') 4.1 2.3 0.8
assign (resid  14 and name     H8)(resid  13 and name    H2') 2.4 0.6 0.5
assign (resid   1 and name     H6)(resid   1 and name    H3') 3.8 2.0 0.8
assign (resid   8 and name     H6)(resid   8 and name    H3') 2.5 0.7 0.5
assign (resid   7 and name     H6)(resid   7 and name    H3') 3.0 1.2 0.6
assign (resid   5 and name     H8)(resid   5 and name    H2') 3.0 1.2 0.6
assign (resid   6 and name     H6)(resid   5 and name    H2') 2.3 0.5 0.5
assign (resid  15 and name     H6)(resid  15 and name    H2') 3.1 1.3 0.6
assign (resid  16 and name     H8)(resid  15 and name    H2') 2.4 0.6 0.5
assign (resid  17 and name     H8)(resid  17 and name    H3') 2.7 0.9 0.5
assign (resid   9 and name     H8)(resid   8 and name    H2') 4.8 3.0 1.0
assign (resid   8 and name     H6)(resid   8 and name    H2') 2.2 0.4 0.4
assign (resid   5 and name     H8)(resid   5 and name    H4') 2.9 1.1 0.6
assign (resid   8 and name     H6)(resid   8 and name    H4') 3.9 2.1 0.8
assign (resid   9 and name     H8)(resid   9 and name    H4') 3.1 1.3 0.6
assign (resid  10 and name     H8)(resid   9 and name    H4') 3.4 1.6 0.7
assign (resid  17 and name     H8)(resid  17 and name    H2') 3.0 1.2 0.6
assign (resid   9 and name     H8)(resid   8 and name    H5') 3.9 2.1 0.8
assign (resid   8 and name     H6)(resid   8 and name    H5') 3.6 1.8 0.7
assign (resid   9 and name     H8)(resid   9 and name    H5') 3.3 1.5 0.7
assign (resid   6 and name     H6)(resid   6 and name    H3') 2.4 0.6 0.5
assign (resid   5 and name     H8)(resid   6 and name    H5#) 2.8 1.0 2.1
assign (resid   6 and name     H6)(resid   6 and name    H5#) 2.3 0.5 2.0
assign (resid  10 and name    H1')(resid  13 and name     H5) 3.6 1.8 0.7
assign (resid  12 and name    H1')(resid  13 and name     H5) 2.5 0.7 0.5
assign (resid   1 and name     H5)(resid   2 and name     H5) 6.8 5.0 1.4
assign (resid  12 and name     H5)(resid   2 and name     H5) 3.8 2.0 0.8
assign (resid  10 and name    H1')(resid  10 and name    H2') 3.3 1.5 0.7
assign (resid  11 and name     H5)(resid  12 and name     H5) 4.8 3.0 1.0
assign (resid   7 and name     H5)(resid   6 and name    H1') 4.1 2.3 0.8
assign (resid  15 and name     H5)(resid  14 and name    H3') 4.1 2.3 0.8
assign (resid  12 and name     H5)(resid  11 and name    H3') 3.2 1.4 0.6
assign (resid  12 and name     H5)(resid  11 and name    H4') 5.1 3.3 1.0
assign (resid   8 and name     H5)(resid   7 and name    H4') 4.2 2.4 0.8
assign (resid   8 and name     H5)(resid   8 and name    H2') 3.5 1.7 0.7
assign (resid  13 and name    H1')(resid  13 and name    H4') 5.1 3.3 1.0
assign (resid   8 and name    H1')(resid   8 and name   H5'') 3.5 1.7 0.7
assign (resid   8 and name    H1')(resid   8 and name    H4') 3.2 1.4 0.6
assign (resid   8 and name    H1')(resid   8 and name    H2') 3.0 1.2 0.6
assign (resid   7 and name     H5)(resid   6 and name    H5#) 4.7 2.9 2.4
assign (resid   6 and name    H1')(resid   6 and name    H5#) 6.0 4.2 2.7
assign (resid   5 and name    H1')(resid   6 and name    H5#) 4.6 2.8 2.4
assign (resid   5 and name    H3')(resid   6 and name    H5#) 2.5 0.7 2.0
assign (resid   5 and name    H2')(resid   6 and name    H5#) 3.0 1.2 2.1
assign (resid   5 and name    H4')(resid   6 and name    H5#) 5.9 4.1 2.7
assign (resid   7 and name    H1')(resid   7 and name    H2') 3.6 1.8 0.7
assign (resid   6 and name    H1')(resid   7 and name    H2') 3.8 2.0 0.8
assign (resid  16 and name    H1')(resid  16 and name    H3') 4.3 2.5 0.9
assign (resid  11 and name    H1')(resid  11 and name    H2') 3.3 1.5 0.7
assign (resid   3 and name    H1')(resid   3 and name    H3') 3.2 1.4 0.6
assign (resid  10 and name    H1')(resid  10 and name    H4') 3.0 1.2 0.6
assign (resid   1 and name    H1')(resid   1 and name    H2') 2.7 0.9 0.5
assign (resid  11 and name    H1')(resid  11 and name    H3') 2.9 1.1 0.6
assign (resid   3 and name    H1')(resid   3 and name    H2') 2.7 0.9 0.5
assign (resid   7 and name    H1')(resid   7 and name    H4') 3.3 1.5 0.7
assign (resid   5 and name    H1')(resid   5 and name    H3') 3.1 1.3 0.6
assign (resid  14 and name    H1')(resid  14 and name    H2') 2.9 1.1 0.6
assign (resid   6 and name    H1')(resid   6 and name    H3') 2.7 0.9 0.5
assign (resid  16 and name    H1')(resid  16 and name    H2') 2.6 0.8 0.5
assign (resid   1 and name    H1')(resid   1 and name    H3') 3.2 1.4 0.6
assign (resid   7 and name    H1')(resid   7 and name    H3') 4.3 2.5 0.9
assign (resid   5 and name    H1')(resid   5 and name    H2') 2.6 0.8 0.5
assign (resid  16 and name    H1')(resid  15 and name    H2') 3.8 2.0 0.8
assign (resid   6 and name    H1')(resid   6 and name    H2') 2.9 1.1 0.6
assign (resid  17 and name    H1')(resid  17 and name    H3') 3.1 1.3 0.6
assign (resid  17 and name    H1')(resid  17 and name    H2') 2.9 1.1 0.6
assign (resid   2 and name     H5)(resid   1 and name    H2') 2.9 1.1 0.6
assign (resid  15 and name    H1')(resid  15 and name    H2') 2.6 0.8 0.5
assign (resid   8 and name    H1')(resid   8 and name    H3') 4.0 2.2 0.8
assign (resid  12 and name    H1')(resid  12 and name    H2') 3.5 1.7 0.7
assign (resid   8 and name    H2')(resid   8 and name   H5'') 3.1 1.3 0.6
assign (resid   8 and name    H3')(resid   8 and name    H5') 2.5 0.7 0.5
assign (resid   9 and name    H3')(resid   9 and name   H5'') 2.7 0.9 0.5
assign (resid   4 and name     H5)(resid   3 and name    H3') 3.1 1.3 0.6
assign (resid  10 and name    H3')(resid  10 and name    H4') 2.7 0.9 0.5
assign (resid  14 and name    H3')(resid  14 and name    H4') 3.0 1.2 0.6
assign (resid   4 and name     H5)(resid   3 and name    H2') 3.5 1.7 0.7
assign (resid  13 and name    H1')(resid  13 and name    H2') 3.2 1.4 0.6
assign (resid  13 and name    H2')(resid  13 and name    H3') 2.7 0.9 0.5
assign (resid   9 and name    H3')(resid   9 and name    H4') 2.2 0.4 0.4
assign (resid   9 and name    H1')(resid   9 and name    H4') 2.6 0.8 0.5
assign (resid   9 and name    H3')(resid   9 and name    H5') 2.4 0.6 0.5
assign (resid  10 and name    H2')(resid  10 and name    H3') 2.9 1.1 0.6
assign (resid   1 and name     H6)(resid   1 and name    H2') 2.4 0.6 0.5
assign (resid   2 and name     H6)(resid   1 and name    H3') 4.7 2.9 0.9
assign (resid   8 and name     H5)(resid   7 and name    H3') 3.0 1.2 0.6
assign (resid   4 and name    H1')(resid   4 and name    H2') 3.6 1.8 0.7
assign (resid   2 and name    H1')(resid   2 and name    H2') 3.7 1.9 0.7
assign (resid   2 and name     H6)(resid  12 and name     H5) 3.4 1.6 0.7
assign (resid   1 and name     H6)(resid   2 and name     H5) 2.8 1.0 0.6
assign (resid   6 and name     H6)(resid   5 and name    H3') 2.7 0.9 0.5
assign (resid   6 and name     H6)(resid   6 and name    H2') 2.2 0.4 0.4
assign (resid  14 and name     H2)(resid   5 and name    H2') 2.2 0.4 0.4
assign (resid  15 and name     H6)(resid  15 and name    H4') 3.3 1.5 0.7
assign (resid   7 and name     H6)(resid   7 and name    H4') 2.5 0.7 0.5
assign (resid  12 and name     H6)(resid  11 and name    H3') 2.2 0.4 0.4
assign (resid   2 and name     H6)(resid   2 and name    H2') 2.2 0.4 0.4
assign (resid   3 and name     H8)(resid   3 and name    H3') 2.5 0.7 0.5
assign (resid  17 and name     H8)(resid  17 and name    H4') 3.2 1.4 0.6
assign (resid   8 and name     H6)(resid   8 and name   H5'') 3.3 1.5 0.7
assign (resid   4 and name     H6)(resid   4 and name    H3') 3.0 1.2 0.6
assign (resid   1 and name     H5)(resid  17 and name    H2') 6.4 4.6 1.3
assign (resid   8 and name    H1')(resid   9 and name   H5'') 5.7 3.9 1.1
assign (resid  15 and name    H1')(resid  15 and name    H4') 3.0 1.2 0.6
assign (resid   6 and name    H1')(resid   5 and name    H2') 3.4 1.6 0.7
assign (resid  17 and name    H1')(resid  16 and name    H2') 3.1 1.3 0.6
assign (resid   4 and name    H1')(resid   3 and name    H2') 3.1 1.3 0.6
assign (resid   4 and name    H1')(resid   4 and name    H3') 3.8 2.0 0.8
assign (resid   2 and name     H5)(resid   1 and name    H3') 2.8 1.0 0.6
assign (resid  15 and name    H1')(resid  15 and name    H3') 3.5 1.7 0.7
assign (resid  10 and name    H2')(resid  10 and name    H4') 3.0 1.2 0.6
assign (resid   8 and name     H6)(resid   7 and name    H4') 4.1 2.3 0.8
assign (resid   8 and name    H3')(resid   8 and name   H5'') 2.7 0.9 0.5
assign (resid   8 and name    H2')(resid   8 and name    H5') 3.2 1.4 0.6
assign (resid   8 and name    H3')(resid   9 and name   H5'') 4.4 2.6 0.9
assign (resid   6 and name    H3')(resid   6 and name    H5#) 2.6 0.8 2.0
assign (resid   6 and name    H2')(resid   6 and name    H5#) 2.9 1.1 2.1
assign (resid  10 and name     H8)(resid   9 and name    H3') 2.7 0.9 0.5
assign (resid  13 and name     H6)(resid  13 and name    H4') 2.7 0.9 0.5
assign (resid  13 and name     H6)(resid  13 and name    H2') 3.0 1.2 0.6
assign (resid  14 and name     H8)(resid  14 and name    H2') 2.7 0.9 0.5
assign (resid   3 and name     H8)(resid   3 and name    H2') 2.7 0.9 0.5
assign (resid   4 and name     H6)(resid   3 and name    H2') 2.2 0.4 0.4
assign (resid   4 and name     H6)(resid   3 and name    H3') 2.3 0.5 0.5
assign (resid   4 and name     H6)(resid   4 and name    H2') 2.1 0.3 0.4
assign (resid  11 and name     H6)(resid  11 and name    H3') 3.4 1.6 0.7
assign (resid  13 and name     H6)(resid  10 and name    H1') 3.1 1.3 0.6


!Table of exchangeable restraints for rT54 T stem/loop
!
assign (resid  16 and  name   H62)(resid   2 and  name    H3) 3.5 1.7 1.0 !s
assign (resid  16 and  name    H2)(resid   2 and  name    H3) 3.5 1.7 1.0 !s
assign (resid  16 and  name   H61)(resid   2 and  name    H3) 3.5 1.7 1.0 !s
assign (resid  14 and  name   H62)(resid   4 and  name    H3) 3.5 1.7 1.0 !s
assign (resid  14 and  name    H2)(resid   4 and  name    H3) 3.5 1.7 1.0 !s
assign (resid  14 and  name   H61)(resid   4 and  name    H3) 3.5 1.7 1.0 !s
assign (resid  15 and  name   H42)(resid   3 and  name    H1) 3.5 1.7 1.0 !s
assign (resid   3 and  name   H22)(resid   3 and  name    H1) 3.5 1.7 1.0 !s
assign (resid  15 and  name   H41)(resid   3 and  name    H1) 3.5 1.7 1.0 !s
assign (resid   3 and  name   H21)(resid   3 and  name    H1) 3.5 1.7 1.0 !s
assign (resid   5 and  name   H22)(resid   5 and  name    H1) 3.5 1.7 1.0 !s
assign (resid  13 and  name   H42)(resid   5 and  name    H1) 3.5 1.7 1.0 !s
assign (resid   5 and  name   H22)(resid   5 and  name    H1) 3.5 1.7 1.0 !s
assign (resid  13 and  name   H41)(resid   5 and  name    H1) 3.5 1.7 1.0 !s
assign (resid   2 and  name    H5)(resid   2 and  name    H3) 4.5 2.7 1.0 !m
assign (resid   3 and  name   H1')(resid   2 and  name    H3) 4.5 2.7 1.0 !m
assign (resid   3 and  name    H8)(resid   2 and  name    H3) 4.5 2.7 1.0 !m
assign (resid   1 and  name   H41)(resid   2 and  name    H3) 4.5 2.7 1.0 !m
assign (resid   4 and  name   H1')(resid   4 and  name    H3) 4.5 2.7 1.0 !m
assign (resid   5 and  name   H1')(resid   4 and  name    H3) 4.5 2.7 1.0 !m
assign (resid  15 and  name   H42)(resid   4 and  name    H3) 4.5 2.7 1.0 !m
assign (resid  15 and  name   H41)(resid   4 and  name    H3) 4.5 2.7 1.0 !m
assign (resid   1 and  name   H42)(resid  17 and  name    H1) 4.5 2.7 1.0 !m
assign (resid   1 and  name   H41)(resid  17 and  name    H1) 4.5 2.7 1.0 !m
assign (resid  15 and  name    H5)(resid   3 and  name    H1) 4.5 2.7 1.0 !m
assign (resid  16 and  name   H1')(resid   3 and  name    H1) 4.5 2.7 1.0 !m
assign (resid  14 and  name   H62)(resid   3 and  name    H1) 4.5 2.7 1.0 !m
assign (resid  14 and  name   H61)(resid   3 and  name    H1) 4.5 2.7 1.0 !m
assign (resid  13 and  name    H5)(resid   5 and  name    H1) 4.5 2.7 1.0 !m
assign (resid  14 and  name   H62)(resid   5 and  name    H1) 4.5 2.7 1.0 !m
assign (resid  10 and  name    H8)(resid   5 and  name    H1) 4.5 2.7 1.0 !m
assign (resid  14 and  name   H61)(resid   5 and  name    H1) 4.5 2.7 1.0 !m
assign (resid   2 and  name   H1')(resid   2 and  name    H3) 5.5 3.7 1.0 !w
assign (resid   3 and  name   H21)(resid   2 and  name    H3) 5.5 3.7 1.0 !w
assign (resid   2 and  name    H6)(resid   2 and  name    H3) 5.5 3.7 1.0 !w
assign (resid  15 and  name   H1')(resid   4 and  name    H3) 5.5 3.7 1.0 !w
assign (resid   5 and  name    H8)(resid   4 and  name    H3) 5.5 3.7 1.0 !w
assign (resid   4 and  name    H6)(resid   4 and  name    H3) 5.5 3.7 1.0 !w
assign (resid   2 and  name    H5)(resid   3 and  name    H1) 5.5 3.7 1.0 !w
assign (resid  16 and  name    H2)(resid   3 and  name    H1) 5.5 3.7 1.0 !w
assign (resid  14 and  name   H61)(resid   3 and  name    H1) 5.5 3.7 1.0 !w
assign (resid  14 and  name   H1')(resid   5 and  name   H1') 5.5 3.7 1.0 !w
assign (resid   3 and  name    H1)(resid   4 and  name    H3) 3.5 1.7 1.0 !s
assign (resid   5 and  name    H1)(resid   4 and  name    H3) 5.5 3.7 1.0 !w
assign (resid   3 and  name    H1)(resid   2 and  name    H3) 5.5 3.7 1.0 !w
assign (resid  13 and  name   H42)(resid  10 and  name   H1') 5.5 3.7 1.0 !w
assign (resid  13 and  name   H42)(resid  12 and  name   H1') 5.5 3.7 1.0 !w
assign (resid  16 and  name   H1')(resid  15 and  name   H42) 5.5 3.7 1.0 !w
assign (resid  14 and  name   H62)(resid   3 and  name   H22) 5.5 3.7 1.0 !w
assign (resid  15 and  name    H5)(resid   3 and  name   H21) 3.5 1.7 1.0 !s
assign (resid  12 and  name   H41)(resid   2 and  name    H5) 4.5 2.7 1.0 !m
assign (resid  12 and  name   H42)(resid   2 and  name    H5) 4.5 2.7 1.0 !m
assign (resid  12 and  name   H41)(resid   2 and  name    H6) 5.5 3.7 1.0 !w
assign (resid  12 and  name   H42)(resid   2 and  name    H6) 5.5 3.7 1.0 !w
assign (resid  12 and  name   H41)(resid  12 and  name    H5) 4.5 2.7 1.0 !m
assign (resid  12 and  name   H42)(resid  12 and  name    H5) 4.5 2.7 1.0 !m
assign (resid  12 and  name   H41)(resid   3 and  name    H8) 4.5 2.7 1.0 !m
assign (resid  12 and  name   H42)(resid   3 and  name    H8) 4.5 2.7 1.0 !m
assign (resid  12 and  name   H41)(resid   2 and  name    H3) 5.5 3.7 1.0 !w
assign (resid  12 and  name   H42)(resid   2 and  name    H3) 5.5 3.7 1.0 !w

! Table of hydrogen-bond restraints for rT54 T Stem/Loop
!
!Watson/Crick   Gua                 Cyt
assi (resid  17 and name H21)(resid 1 and name O2 ) 1.87  1.87  0.0
assi (resid  17 and name N2 )(resid 1 and name O2 ) 2.85  2.85  0.1
assi (resid  17 and name H1 )(resid 1 and name N3 ) 1.85  1.85  0.0
assi (resid  17 and name N1 )(resid 1 and name N3 ) 2.88  2.88  0.1
assi (resid  17 and name O6 )(resid 1 and name H41) 1.88  1.88  0.0
assi (resid  17 and name O6 )(resid 1 and name N4 ) 2.91  2.91  0.1
!
!Watson/Crick   Ade                 Uri
assi (resid  16 and name N1 )(resid 2 and name H3 ) 1.85  1.85  0.0
assi (resid  16 and name N1 )(resid 2 and name N3 ) 2.88  2.88  0.1
assi (resid  16 and name H61)(resid 2 and name O4 ) 1.88  1.88  0.0
assi (resid  16 and name N6 )(resid 2 and name O4 ) 2.91  2.91  0.1
!
!Watson/Crick   Gua                 Cyt
assi (resid  3 and name H21)(resid 15 and name O2 ) 1.87  1.87  0.0
assi (resid  3 and name N2 )(resid 15 and name O2 ) 2.85  2.85  0.1
assi (resid  3 and name H1 )(resid 15 and name N3 ) 1.85  1.85  0.0
assi (resid  3 and name N1 )(resid 15 and name N3 ) 2.88  2.88  0.1
assi (resid  3 and name O6 )(resid 15 and name H41) 1.88  1.88  0.0
assi (resid  3 and name O6 )(resid 15 and name N4 ) 2.91  2.91  0.1
!
!Watson/Crick   Ade                 Uri
assi (resid  14 and name N1 )(resid 4 and name H3 ) 1.85  1.85  0.0
assi (resid  14 and name N1 )(resid 4 and name N3 ) 2.88  2.88  0.1
assi (resid  14 and name H61)(resid 4 and name O4 ) 1.88  1.88  0.0
assi (resid  14 and name N6 )(resid 4 and name O4 ) 2.91  2.91  0.1
!
!Watson/Crick   Gua                 Cyt
assi (resid  5 and name H21)(resid 13 and name O2 ) 1.87  1.87  0.0
assi (resid  5 and name N2 )(resid 13 and name O2 ) 2.85  2.85  0.1
assi (resid  5 and name H1 )(resid 13 and name N3 ) 1.85  1.85  0.0
assi (resid  5 and name N1 )(resid 13 and name N3 ) 2.88  2.88  0.1
assi (resid  5 and name O6 )(resid 13 and name H41) 1.88  1.88  0.0
assi (resid  5 and name O6 )(resid 13 and name N4 ) 2.91  2.91  0.1


{* Alpha and zeta backbone dihedral angles restraints for rT54 T Stem/Loop  *}

restraints  dihedral

 scale= 1.0

 assign (resi     1 and name C3'  )
        (resi     1 and name O3'  )
        (resi     2 and name  P  )
        (resi     2 and name O5'  )         2.0   0.0   120.0  2

 assign (resi     1 and name O3'  )                              
        (resi     2 and name  P  )                              
        (resi     2 and name O5'  )                              
        (resi     2 and name C5'  )         2.0   0.0   120.0  2

 assign (resi     3 and name C3'  )
        (resi     3 and name O3'  )
        (resi     4 and name  P  )
        (resi     4 and name O5'  )         2.0   0.0   120.0  2

 assign (resi     3 and name O3'  )                              
        (resi     4 and name  P  )                              
        (resi     4 and name O5'  )                              
        (resi     4 and name C5'  )         2.0   0.0   120.0  2

 assign (resi     5 and name C3'  )
        (resi     5 and name O3'  )
        (resi     6 and name  P  )
        (resi     6 and name O5'  )         2.0   0.0   120.0  2

 assign (resi     5 and name O3'  )                              
        (resi     6 and name  P  )                              
        (resi     6 and name O5'  )                              
        (resi     6 and name C5'  )         2.0   0.0   120.0  2

 assign (resi     8 and name C3'  )
        (resi     8 and name O3'  )
        (resi     9 and name  P  )
        (resi     9 and name O5'  )         2.0   0.0   120.0  2

 assign (resi     8 and name O3'  )                              
        (resi     9 and name  P  )                              
        (resi     9 and name O5'  )                              
        (resi     9 and name C5'  )         2.0   0.0   120.0  2

 assign (resi    13 and name C3'  )
        (resi    13 and name O3'  )
        (resi    14 and name  P  )
        (resi    14 and name O5'  )         2.0   0.0   120.0  2

 assign (resi    13 and name O3'  )                              
        (resi    14 and name  P  )                              
        (resi    14 and name O5'  )                              
        (resi    14 and name C5'  )         2.0   0.0   120.0  2

 end                                                             


{* Delta dihedral angle restraints for rt54 T Stem/Loop *}

restraints  dihedral

 scale= 1.0

 assign (resi     1 and name C5'  )
        (resi     1 and name C4'  )
        (resi     1 and name C3'  )
        (resi     1 and name O3'  )         2.0      85   30  2

 assign (resi     2 and name C5'  )                              
        (resi     2 and name C4'  )                              
        (resi     2 and name C3'  )                              
        (resi     2 and name O3'  )         2.0      85   30  2
                                                                 
 assign (resi     3 and name C5'  )                              
        (resi     3 and name C4'  )                              
        (resi     3 and name C3'  )                              
        (resi     3 and name O3'  )         2.0      85   30  2
                                                                 
 assign (resi     4 and name C5'  )                              
        (resi     4 and name C4'  )                              
        (resi     4 and name C3'  )                              
        (resi     4 and name O3'  )         2.0      85   30  2
                                                                 
 assign (resi     5 and name C5'  )                              
        (resi     5 and name C4'  )                              
        (resi     5 and name C3'  )                              
        (resi     5 and name O3'  )         2.0      85   30  2
                                                                 
 assign (resi     7 and name C5'  )                              
        (resi     7 and name C4'  )                              
        (resi     7 and name C3'  )                              
        (resi     7 and name O3'  )         2.0     160   30  2
                                                                 
 assign (resi     8 and name C5'  )                              
        (resi     8 and name C4'  )                              
        (resi     8 and name C3'  )                              
        (resi     8 and name O3'  )         2.0     160   30  2
                                                                 
 assign (resi    10 and name C5'  )                              
        (resi    10 and name C4'  )                              
        (resi    10 and name C3'  )                              
        (resi    10 and name O3'  )         2.0     160   30  2
                                                                 
 assign (resi    12 and name C5'  )                              
        (resi    12 and name C4'  )                              
        (resi    12 and name C3'  )                              
        (resi    12 and name O3'  )         2.0     160   30  2
                                                                 
 assign (resi    13 and name C5'  )                              
        (resi    13 and name C4'  )                              
        (resi    13 and name C3'  )                              
        (resi    13 and name O3'  )         2.0      85   30  2
                                                                 
 assign (resi    14 and name C5'  )                              
        (resi    14 and name C4'  )                              
        (resi    14 and name C3'  )                              
        (resi    14 and name O3'  )         2.0      85   30  2
                                                                 
 assign (resi    15 and name C5'  )                              
        (resi    15 and name C4'  )                              
        (resi    15 and name C3'  )                              
        (resi    15 and name O3'  )         2.0      85   30  2
                                                                 
 assign (resi    16 and name C5'  )                              
        (resi    16 and name C4'  )                              
        (resi    16 and name C3'  )                              
        (resi    16 and name O3'  )         2.0      85   30  2
                                                                 

end                                                              


{* syn/anti restraints for rT54 T Stem/Loop *}

set message=on echo=off end

for $npyranti in (1 2 4 6 7 8 12 13 15) loop pyranti

restraints  dihedral

 scale= 1.0

assign 
   (resid $npyranti and name O4' )
   (resid $npyranti and name C1' )

   (resid $npyranti and (
                   (resname CYT and name N1) or (resname C_H and name N1) or (resname THY and name N1) or (resname URI and name N1)
   ) )
   (resid $npyranti and name C2 )          2.0  180.0 90.0  2
end

end loop pyranti

 

for $npuranti in (3 5 9 14 16 17) loop puranti


restraints  dihedral

 scale= 1.0

assign 
   (resid $npuranti and name O4' )
   (resid $npuranti and name C1' )

   (resid $npuranti and (
                   (resname GUA and name N9) or (resname ADE and name N9)))

   (resid $npuranti and name C2 )          2.0  180.0 90.0  2
end

end loop puranti



for $npursyn in (10) loop pursyn

restraints  dihedral

 scale= 1.0

assign 
   (resid $npursyn and name O4' )
   (resid $npursyn and name C1' )

   (resid $npursyn and (
                   (resname GUA and name N9) or (resname ADE and name N9)))

   (resid $npursyn and name C2 )          2.0    0.0 90.0  2

end

end loop pursyn

set message=on echo=on end


{* The following dihedral constraints enforce the correct chirality on
   ribose ring atoms.  *}
set message=on echo=off end

for $nchir in (1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17) loop chiral

restraints  dihedral

 scale= 1.0

assign 
   (resid $nchir and name O4' )
   (resid $nchir and (
                   (resname CYT and name N1) or (resname C_H and name N1) or (resname THY and name N1) or (resname URI and name N1)
                   or (resname GUA and name N9) or (resname ADE and name N9)
   ) )
   (resid $nchir and name C2' )
   (resid $nchir and name H1' )        500.0  70.0  20.0  2

assign 
   (resid $nchir and name C1' )
   (resid $nchir and name C3' )
   (resid $nchir and name O2' )
   (resid $nchir and name H2'' )       500.0  70.0  20.0  2

assign 
   (resid $nchir and name C2' )
   (resid $nchir and name C4' )
   (resid $nchir and name O3' )
   (resid $nchir and name H3' )        500.0  70.0  20.0  2

assign 
   (resid $nchir and name C3' )
   (resid $nchir and name C5' )
   (resid $nchir and name O4' )
   (resid $nchir and name H4' )        500.0  70.0  20.0  2

assign 
   (resid $nchir and name C4' )
   (resid $nchir and name O5' )
   (resid $nchir and name H5' )
   (resid $nchir and name H5'' )      500.0  70.0  20.0  2

end

end loop chiral

 
{* keep Gua amino groups flat *}
for $namin in (3 5 9 17) loop amino

restraints  dihedral

 scale= 1.0

assign 
   (resid $namin and name H21 )
   (resid $namin and name N2  )
   (resid $namin and name C2  )
   (resid $namin and name N1  )        50.0  0.0  3.0  2
assign 
   (resid $namin and name H22 )
   (resid $namin and name N2  )
   (resid $namin and name C2  )
   (resid $namin and name N3  )        50.0  0.0  3.0  2

end

end loop amino


for $namin in (1 8 12 13 15) loop amino

restraints  dihedral

 scale= 1.0


assign 
   (resid $namin and name H41 )
   (resid $namin and name N4  )
   (resid $namin and name C4  )
   (resid $namin and name N3  )        50.0  0.0  3.0  2
assign 
   (resid $namin and name H42 )
   (resid $namin and name N4  )
   (resid $namin and name C4  )
   (resid $namin and name C5  )        50.0  0.0  3.0  2

end

end loop amino


for $namin in (10 14 16) loop amino

restraints  dihedral

 scale= 1.0


assign 
   (resid $namin and name H61 )
   (resid $namin and name N6  )
   (resid $namin and name C6  )
   (resid $namin and name N1  )        50.0  0.0  3.0  2
assign 
   (resid $namin and name H62 )
   (resid $namin and name N6  )
   (resid $namin and name C6  )
   (resid $namin and name C5  )        50.0  0.0  3.0  2


end

end loop amino


set message=on echo=on end



 Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H5*    C   1          1H5*        C   1  -7.635 -12.558  -3.312
    2   2H5*    C   1          2H5*        C   1  -7.544 -11.613  -4.813
    3    H4*    C   1           H4*        C   1  -5.643 -13.844  -3.987
    4    H3*    C   1           H3*        C   1  -5.423 -10.779  -3.750
    5    H2*    C   1           H2*        C   1  -4.128 -10.663  -5.245
    6   2HO*    C   1          2HO*        C   1  -2.278 -11.275  -5.135
    7    H1*    C   1           H1*        C   1  -3.482 -13.525  -5.096
    8   1H4     C   1          1H4         C   1   0.255 -11.046  -9.785
    9   2H4     C   1          2H4         C   1  -1.103 -10.061 -10.269
   10    H5     C   1           H5         C   1  -2.925 -10.013  -9.289
   11    H6     C   1           H6         C   1  -4.490 -10.931  -7.349
   12    H5T    C   1           H5T        C   1  -7.816 -13.593  -5.951
   13   1H5*    U   2          1H5*        U   2  -1.530 -14.739  -0.920
   14   2H5*    U   2          2H5*        U   2  -2.519 -14.344   0.485
   15    H4*    U   2           H4*        U   2  -0.588 -12.851   0.127
   16    H3*    U   2           H3*        U   2  -3.208 -11.827   0.640
   17    H2*    U   2           H2*        U   2  -3.175 -10.602  -1.317
   18   2HO*    U   2          2HO*        U   2  -2.364  -8.515  -0.991
   19    H1*    U   2           H1*        U   2  -0.149 -10.464  -0.936
   20    H3     U   2           H3         U   2   1.272  -8.954  -4.979
   21    H5     U   2           H5         U   2  -2.952  -8.731  -5.188
   22    H6     U   2           H6         U   2  -3.057  -9.818  -3.157
   23   1H5*    G   3          1H5*        G   3   0.853 -10.653   2.887
   24   2H5*    G   3          2H5*        G   3   0.810  -9.398   4.141
   25    H4*    G   3           H4*        G   3   2.756  -9.121   2.641
   26    H3*    G   3           H3*        G   3   0.556  -6.961   2.531
   27    H2*    G   3           H2*        G   3   0.874  -6.393   0.839
   28   2HO*    G   3          2HO*        G   3   2.457  -5.628   0.024
   29    H1*    G   3           H1*        G   3   3.320  -7.957   0.081
   30    H8     G   3           H8         G   3  -0.155  -7.965  -0.305
   31    H1     G   3           H1         G   3   2.735  -5.406  -5.254
   32   1H2     G   3          1H2         G   3   4.710  -5.137  -4.946
   33   2H2     G   3          2H2         G   3   5.539  -5.556  -3.430
   34   1H5*    U   4          1H5*        U   4   6.470  -5.503   1.929
   35   2H5*    U   4          2H5*        U   4   6.140  -5.172   3.634
   36    H4*    U   4           H4*        U   4   5.850  -3.186   2.121
   37    H3*    U   4           H3*        U   4   3.605  -4.211   3.816
   38    H2*    U   4           H2*        U   4   2.206  -3.955   2.505
   39   2HO*    U   4          2HO*        U   4   1.256  -1.998   2.106
   40    H1*    U   4           H1*        U   4   3.834  -2.133   0.641
   41    H3     U   4           H3         U   4   1.738  -2.936  -3.276
   42    H5     U   4           H5         U   4  -0.706  -4.811  -0.301
   43    H6     U   4           H6         U   4   0.969  -4.374   1.256
   44   1H5*    G   5          1H5*        G   5   5.056   1.481   2.349
   45   2H5*    G   5          2H5*        G   5   3.403   1.443   1.750
   46    H4*    G   5           H4*        G   5   5.806   0.005   0.586
   47    H3*    G   5           H3*        G   5   4.598   2.622   0.056
   48    H2*    G   5           H2*        G   5   3.523   2.469  -1.545
   49   2HO*    G   5          2HO*        G   5   4.107   1.485  -3.265
   50    H1*    G   5           H1*        G   5   4.096  -0.131  -2.494
   51    H8     G   5           H8         G   5   2.344   0.768   0.213
   52    H1     G   5           H1         G   5  -1.563   0.175  -4.750
   53   1H2     G   5          1H2         G   5  -0.300  -0.017  -6.500
   54   2H2     G   5          2H2         G   5   1.444   0.051  -6.405
   55   1HM5  5MU   6          1HM5      5MU   6   1.544   4.921  -2.767
   56   2HM5  5MU   6          2HM5      5MU   6   1.734   3.326  -2.071
   57   3HM5  5MU   6          3HM5      5MU   6   0.475   3.577  -3.330
   58    H6   5MU   6           H6       5MU   6   3.871   4.291  -2.663
   59    H1*  5MU   6           H1*      5MU   6   6.726   4.472  -4.562
   60    H2*  5MU   6           H2*      5MU   6   4.779   5.773  -2.888
   61    H3*  5MU   6           H3*      5MU   6   5.694   5.025  -1.371
   62    H4*  5MU   6           H4*      5MU   6   8.295   5.087  -2.921
   63   1H5*  5MU   6          1H5*      5MU   6   9.318   3.686  -1.221
   64   2H5*  5MU   6          2H5*      5MU   6   8.975   5.322  -0.646
   65   2HO*  5MU   6          2HO*      5MU   6   5.055   6.245  -4.456
   66    H3   5MU   6           H3       5MU   6   3.385   2.363  -6.965
   67   1H5*    U   7          1H5*        U   7   4.841  10.176  -3.492
   68   2H5*    U   7          2H5*        U   7   3.646   9.832  -2.235
   69    H4*    U   7           H4*        U   7   2.693  10.342  -4.303
   70    H3*    U   7           H3*        U   7   1.904   8.094  -2.899
   71    H2*    U   7           H2*        U   7   3.269   6.932  -4.387
   72   2HO*    U   7          2HO*        U   7   2.338   5.577  -5.494
   73    H1*    U   7           H1*        U   7   1.710   8.285  -6.708
   74    H3     U   7           H3         U   7   4.405   5.653  -9.535
   75    H5     U   7           H5         U   7   6.829   6.701  -6.230
   76    H6     U   7           H6         U   7   4.726   7.887  -5.293
   77   1H5*    C   8          1H5*        C   8  -2.551   7.876  -2.732
   78   2H5*    C   8          2H5*        C   8  -0.910   8.096  -2.244
   79    H4*    C   8           H4*        C   8  -2.045   5.310  -2.230
   80    H3*    C   8           H3*        C   8  -3.335   7.385  -0.952
   81    H2*    C   8           H2*        C   8  -1.857   8.201  -0.317
   82   2HO*    C   8          2HO*        C   8  -2.349   8.935   1.051
   83    H1*    C   8           H1*        C   8  -0.366   5.967   1.086
   84   1H4     C   8          1H4         C   8   4.324  10.361   1.059
   85   2H4     C   8          2H4         C   8   3.333  11.463   0.131
   86    H5     C   8           H5         C   8   1.062  10.858  -0.704
   87    H6     C   8           H6         C   8  -0.556   9.169  -0.811
   88   1H5*    G   9          1H5*        G   9  -5.120   4.488  -3.313
   89   2H5*    G   9          2H5*        G   9  -4.887   6.215  -2.969
   90    H4*    G   9           H4*        G   9  -7.586   4.795  -2.932
   91    H3*    G   9           H3*        G   9  -6.374   5.342  -5.217
   92    H2*    G   9           H2*        G   9  -6.027   7.646  -4.604
   93   2HO*    G   9          2HO*        G   9  -7.202   7.596  -6.622
   94    H1*    G   9           H1*        G   9  -8.928   7.645  -3.593
   95    H8     G   9           H8         G   9  -5.728   7.937  -1.810
   96    H1     G   9           H1         G   9  -8.296  13.759  -2.534
   97   1H2     G   9          1H2         G   9 -10.079  13.601  -3.870
   98   2H2     G   9          2H2         G   9 -10.605  12.081  -4.558
   99   1H5*    A  10          1H5*        A  10 -10.663   3.162  -8.091
  100   2H5*    A  10          2H5*        A  10 -11.686   2.770  -6.701
  101    H4*    A  10           H4*        A  10 -10.341   0.745  -7.096
  102    H3*    A  10           H3*        A  10 -10.217   2.114  -4.657
  103    H2*    A  10           H2*        A  10  -8.068   2.712  -4.931
  104   2HO*    A  10          2HO*        A  10  -7.936  -0.020  -4.383
  105    H1*    A  10           H1*        A  10  -7.469   0.143  -6.593
  106    H8     A  10           H8         A  10  -5.772   2.252  -4.604
  107   1H6     A  10          1H6         A  10  -1.759   3.781  -9.084
  108   2H6     A  10          2H6         A  10  -2.037   3.788  -7.355
  109    H2     A  10           H2         A  10  -5.375   1.936 -10.970
  110   1H5*    U  11          1H5*        U  11 -10.135  -2.373  -5.246
  111   2H5*    U  11          2H5*        U  11 -11.413  -3.577  -5.104
  112    H4*    U  11           H4*        U  11  -9.548  -2.818  -2.807
  113    H3*    U  11           H3*        U  11  -9.241  -5.155  -4.814
  114    H2*    U  11           H2*        U  11  -8.152  -6.297  -3.155
  115   2HO*    U  11          2HO*        U  11  -7.812  -5.479  -1.158
  116    H1*    U  11           H1*        U  11 -10.039  -5.775  -1.372
  117    H3     U  11           H3         U  11 -12.892  -8.094  -5.055
  118    H5     U  11           H5         U  11  -9.996 -10.187  -2.827
  119    H6     U  11           H6         U  11  -9.220  -8.051  -1.953
  120   1H5*   CH  12          1H5*       CH  12  -9.436  -2.272  -7.536
  121   2H5*   CH  12          2H5*       CH  12  -8.675  -3.630  -6.696
  122    H4*   CH  12           H4*       CH  12  -7.243  -1.501  -8.317
  123    H3*   CH  12           H3*       CH  12  -8.346  -3.631  -9.531
  124    H2*   CH  12           H2*       CH  12  -7.553  -5.116  -7.780
  125   2HO*   CH  12          2HO*       CH  12  -6.053  -6.490  -8.689
  126    H1*   CH  12           H1*       CH  12  -4.844  -3.677  -8.250
  127    HN3   CH  12           HN3       CH  12  -2.294  -5.211  -4.840
  128   1H4    CH  12          1H4        CH  12  -2.495  -6.682  -3.095
  129   2H4    CH  12          2H4        CH  12  -4.015  -7.470  -2.737
  130    H5    CH  12           H5        CH  12  -6.031  -7.088  -4.091
  131    H6    CH  12           H6        CH  12  -6.951  -5.842  -5.981
  132   1H5*    C  13          1H5*        C  13  -5.894  -1.059 -12.780
  133   2H5*    C  13          2H5*        C  13  -4.696  -1.714 -13.907
  134    H4*    C  13           H4*        C  13  -3.864   0.123 -12.308
  135    H3*    C  13           H3*        C  13  -2.504  -2.656 -12.414
  136    H2*    C  13           H2*        C  13  -3.031  -2.543 -10.300
  137   2HO*    C  13          2HO*        C  13  -1.440  -2.454  -9.279
  138    H1*    C  13           H1*        C  13  -2.258   0.382 -10.474
  139   1H4     C  13          1H4         C  13  -3.132  -0.213  -4.008
  140   2H4     C  13          2H4         C  13  -4.782  -0.607  -4.414
  141    H5     C  13           H5         C  13  -5.577  -1.080  -6.677
  142    H6     C  13           H6         C  13  -4.876  -0.963  -9.134
  143   1H5*    A  14          1H5*        A  14   0.931   1.322 -12.099
  144   2H5*    A  14          2H5*        A  14   1.876   0.662 -13.453
  145    H4*    A  14           H4*        A  14   3.316   1.677 -11.791
  146    H3*    A  14           H3*        A  14   3.696  -0.985 -12.723
  147    H2*    A  14           H2*        A  14   2.981  -1.850 -11.092
  148   2HO*    A  14          2HO*        A  14   4.349  -3.072 -10.694
  149    H1*    A  14           H1*        A  14   4.448  -0.121  -9.033
  150    H8     A  14           H8         A  14   1.279  -2.003 -10.129
  151   1H6     A  14          1H6         A  14   0.424  -3.565  -4.308
  152   2H6     A  14          2H6         A  14  -0.143  -3.652  -5.955
  153    H2     A  14           H2         A  14   4.148  -0.928  -4.506
  154   1H5*    C  15          1H5*        C  15   8.265  -0.927 -11.504
  155   2H5*    C  15          2H5*        C  15   6.638  -1.557 -11.196
  156    H4*    C  15           H4*        C  15   8.796  -1.122  -9.092
  157    H3*    C  15           H3*        C  15   7.463  -3.607 -10.344
  158    H2*    C  15           H2*        C  15   7.281  -4.577  -8.620
  159   2HO*    C  15          2HO*        C  15   8.254  -4.873  -7.254
  160    H1*    C  15           H1*        C  15   7.335  -2.418  -6.662
  161   1H4     C  15          1H4         C  15   1.582  -5.491  -6.522
  162   2H4     C  15          2H4         C  15   1.773  -5.361  -8.240
  163    H5     C  15           H5         C  15   3.220  -4.493  -9.401
  164    H6     C  15           H6         C  15   5.471  -3.321  -9.529
  165   1H5*    A  16          1H5*        A  16  10.994  -5.178  -7.036
  166   2H5*    A  16          2H5*        A  16  11.835  -6.454  -7.933
  167    H4*    A  16           H4*        A  16  10.243  -7.345  -6.232
  168    H3*    A  16           H3*        A  16   9.727  -8.005  -9.175
  169    H2*    A  16           H2*        A  16   7.786  -8.130  -8.974
  170   2HO*    A  16          2HO*        A  16   6.832  -9.493  -7.434
  171    H1*    A  16           H1*        A  16   7.562  -7.877  -5.927
  172    H8     A  16           H8         A  16   6.464  -6.401  -9.105
  173   1H6     A  16          1H6         A  16   0.868  -8.024  -6.906
  174   2H6     A  16          2H6         A  16   1.708  -7.282  -8.250
  175    H2     A  16           H2         A  16   4.014  -9.237  -3.934
  176   1H5*    G  17          1H5*        G  17   9.967 -11.803  -6.387
  177   2H5*    G  17          2H5*        G  17  10.254 -13.314  -7.275
  178    H4*    G  17           H4*        G  17   8.136 -13.197  -5.780
  179    H3*    G  17           H3*        G  17   7.868 -13.785  -8.685
  180    H2*    G  17           H2*        G  17   6.139 -12.983  -8.787
  181   2HO*    G  17          2HO*        G  17   4.141 -13.473  -8.082
  182    H1*    G  17           H1*        G  17   5.706 -12.657  -5.769
  183    H8     G  17           H8         G  17   6.592 -10.763  -8.633
  184    H1     G  17           H1         G  17   0.335 -10.970  -7.501
  185   1H2     G  17          1H2         G  17   0.015 -12.398  -5.794
  186   2H2     G  17          2H2         G  17   1.385 -13.098  -4.968
  187    H3T    G  17           H3T        G  17   7.220 -15.272  -6.293
  Start of MODEL    2
    1   1H5*    C   1          1H5*        C   1  -7.377 -12.781  -4.886
    2   2H5*    C   1          2H5*        C   1  -6.669 -14.341  -4.419
    3    H4*    C   1           H4*        C   1  -4.889 -13.173  -3.214
    4    H3*    C   1           H3*        C   1  -6.240 -10.469  -3.681
    5    H2*    C   1           H2*        C   1  -5.664 -10.840  -5.654
    6   2HO*    C   1          2HO*        C   1  -4.894  -8.906  -4.262
    7    H1*    C   1           H1*        C   1  -3.084 -11.598  -4.384
    8   1H4     C   1          1H4         C   1  -0.117 -10.399  -9.942
    9   2H4     C   1          2H4         C   1  -1.555  -9.550 -10.453
   10    H5     C   1           H5         C   1  -3.275  -9.415  -9.334
   11    H6     C   1           H6         C   1  -4.666  -9.996  -7.164
   12    H5T    C   1           H5T        C   1  -7.617 -12.350  -2.640
   13   1H5*    U   2          1H5*        U   2  -3.541 -14.577  -0.931
   14   2H5*    U   2          2H5*        U   2  -3.989 -13.959   0.659
   15    H4*    U   2           H4*        U   2  -1.626 -13.637   0.046
   16    H3*    U   2           H3*        U   2  -3.233 -11.592   1.126
   17    H2*    U   2           H2*        U   2  -3.006 -10.377  -0.743
   18   2HO*    U   2          2HO*        U   2  -1.698  -8.783  -0.622
   19    H1*    U   2           H1*        U   2  -0.170 -11.442  -0.988
   20    H3     U   2           H3         U   2   0.988  -9.393  -4.926
   21    H5     U   2           H5         U   2  -3.172  -8.634  -4.480
   22    H6     U   2           H6         U   2  -3.175  -9.859  -2.600
   23   1H5*    G   3          1H5*        G   3   1.601 -11.800   2.361
   24   2H5*    G   3          2H5*        G   3   1.787 -10.747   3.779
   25    H4*    G   3           H4*        G   3   3.638 -10.395   2.169
   26    H3*    G   3           H3*        G   3   1.603  -8.133   2.610
   27    H2*    G   3           H2*        G   3   1.705  -7.366   0.976
   28   2HO*    G   3          2HO*        G   3   3.169  -6.493   0.071
   29    H1*    G   3           H1*        G   3   3.976  -8.866  -0.312
   30    H8     G   3           H8         G   3   0.472  -8.748  -0.185
   31    H1     G   3           H1         G   3   2.670  -5.640  -5.167
   32   1H2     G   3          1H2         G   3   4.700  -5.461  -5.127
   33   2H2     G   3          2H2         G   3   5.707  -6.073  -3.804
   34   1H5*    U   4          1H5*        U   4   7.377  -6.674   1.350
   35   2H5*    U   4          2H5*        U   4   7.291  -6.549   3.113
   36    H4*    U   4           H4*        U   4   6.900  -4.385   1.897
   37    H3*    U   4           H3*        U   4   4.910  -5.496   3.816
   38    H2*    U   4           H2*        U   4   3.361  -5.234   2.690
   39   2HO*    U   4          2HO*        U   4   2.321  -3.198   2.675
   40    H1*    U   4           H1*        U   4   4.683  -3.095   0.920
   41    H3     U   4           H3         U   4   2.053  -3.321  -2.742
   42    H5     U   4           H5         U   4   0.032  -5.651   0.233
   43    H6     U   4           H6         U   4   1.928  -5.432   1.596
   44   1H5*    G   5          1H5*        G   5   5.241   0.570   3.119
   45   2H5*    G   5          2H5*        G   5   3.646   0.109   2.512
   46    H4*    G   5           H4*        G   5   6.272  -0.236   1.050
   47    H3*    G   5           H3*        G   5   4.139   1.786   1.050
   48    H2*    G   5           H2*        G   5   3.201   1.768  -0.668
   49   2HO*    G   5          2HO*        G   5   3.990   1.007  -2.541
   50    H1*    G   5           H1*        G   5   4.500  -0.523  -1.906
   51    H8     G   5           H8         G   5   2.752  -0.776   0.753
   52    H1     G   5           H1         G   5  -1.211  -0.135  -4.175
   53   1H2     G   5          1H2         G   5   0.101   0.566  -5.858
   54   2H2     G   5          2H2         G   5   1.808   0.865  -5.635
   55   1HM5  5MU   6          1HM5      5MU   6   6.542  -0.009  -1.306
   56   2HM5  5MU   6          2HM5      5MU   6   7.518   0.897  -0.156
   57   3HM5  5MU   6          3HM5      5MU   6   8.245  -0.490  -1.056
   58    H6   5MU   6           H6       5MU   6   6.235   2.358  -1.498
   59    H1*  5MU   6           H1*      5MU   6   5.601   4.554  -4.055
   60    H2*  5MU   6           H2*      5MU   6   4.851   2.988  -2.257
   61    H3*  5MU   6           H3*      5MU   6   4.642   3.924  -0.739
   62    H4*  5MU   6           H4*      5MU   6   5.501   6.636  -0.837
   63   1H5*  5MU   6          1H5*      5MU   6   7.280   4.201  -0.574
   64   2H5*  5MU   6          2H5*      5MU   6   7.553   5.814   0.068
   65   2HO*  5MU   6          2HO*      5MU   6   4.270   2.618  -3.587
   66    H3   5MU   6           H3       5MU   6   9.781   2.212  -4.699
   67   1H5*    U   7          1H5*        U   7   4.768   9.402  -1.937
   68   2H5*    U   7          2H5*        U   7   3.094   9.056  -1.494
   69    H4*    U   7           H4*        U   7   3.327  10.772  -3.062
   70    H3*    U   7           H3*        U   7   1.460   8.838  -3.382
   71    H2*    U   7           H2*        U   7   3.122   7.679  -4.671
   72   2HO*    U   7          2HO*        U   7   2.660   7.174  -6.434
   73    H1*    U   7           H1*        U   7   3.501  10.041  -6.555
   74    H3     U   7           H3         U   7   6.858   7.441  -8.486
   75    H5     U   7           H5         U   7   6.942   6.380  -4.396
   76    H6     U   7           H6         U   7   4.937   8.061  -4.136
   77   1H5*    C   8          1H5*        C   8  -2.615   9.166  -4.498
   78   2H5*    C   8          2H5*        C   8  -1.282   9.404  -3.466
   79    H4*    C   8           H4*        C   8  -2.056   6.628  -4.473
   80    H3*    C   8           H3*        C   8  -3.739   8.244  -3.061
   81    H2*    C   8           H2*        C   8  -2.472   8.795  -1.868
   82   2HO*    C   8          2HO*        C   8  -3.336   9.226  -0.618
   83    H1*    C   8           H1*        C   8  -1.508   6.112  -0.851
   84   1H4     C   8          1H4         C   8   2.837   9.925   2.022
   85   2H4     C   8          2H4         C   8   2.296  11.295   1.078
   86    H5     C   8           H5         C   8   0.506  11.113  -0.669
   87    H6     C   8           H6         C   8  -1.006   9.632  -1.719
   88   1H5*    G   9          1H5*        G   9  -6.491   4.699  -3.809
   89   2H5*    G   9          2H5*        G   9  -6.216   6.337  -4.433
   90    H4*    G   9           H4*        G   9  -8.745   5.388  -3.028
   91    H3*    G   9           H3*        G   9  -8.142   4.653  -5.487
   92    H2*    G   9           H2*        G   9  -7.694   6.918  -6.148
   93   2HO*    G   9          2HO*        G   9  -9.440   7.644  -7.456
   94    H1*    G   9           H1*        G   9 -10.279   7.695  -4.686
   95    H8     G   9           H8         G   9  -6.738   8.475  -4.030
   96    H1     G   9           H1         G   9  -9.508  13.473  -6.917
   97   1H2     G   9          1H2         G   9 -11.564  12.881  -7.573
   98   2H2     G   9          2H2         G   9 -12.213  11.282  -7.289
   99   1H5*    A  10          1H5*        A  10 -10.574   2.332  -8.620
  100   2H5*    A  10          2H5*        A  10 -11.669   2.040  -7.259
  101    H4*    A  10           H4*        A  10  -9.916   0.208  -7.397
  102    H3*    A  10           H3*        A  10 -10.428   1.715  -5.010
  103    H2*    A  10           H2*        A  10  -8.479   2.658  -4.907
  104   2HO*    A  10          2HO*        A  10  -7.916  -0.032  -4.308
  105    H1*    A  10           H1*        A  10  -7.083   0.336  -6.347
  106    H8     A  10           H8         A  10  -6.088   2.489  -4.225
  107   1H6     A  10          1H6         A  10  -2.355   5.651  -8.019
  108   2H6     A  10          2H6         A  10  -2.728   5.304  -6.345
  109    H2     A  10           H2         A  10  -5.261   3.310 -10.497
  110   1H5*    U  11          1H5*        U  11  -9.692  -3.159  -5.103
  111   2H5*    U  11          2H5*        U  11 -10.952  -4.313  -4.703
  112    H4*    U  11           H4*        U  11  -9.412  -2.832  -2.537
  113    H3*    U  11           H3*        U  11  -8.626  -5.528  -3.809
  114    H2*    U  11           H2*        U  11  -7.622  -5.984  -1.718
  115   2HO*    U  11          2HO*        U  11  -7.741  -4.531  -0.043
  116    H1*    U  11           H1*        U  11  -9.826  -5.258  -0.421
  117    H3     U  11           H3         U  11 -11.785  -9.089  -3.323
  118    H5     U  11           H5         U  11  -8.848  -9.825  -0.392
  119    H6     U  11           H6         U  11  -8.536  -7.440  -0.193
  120   1H5*   CH  12          1H5*       CH  12  -8.176  -1.266  -6.586
  121   2H5*   CH  12          2H5*       CH  12  -9.198  -2.453  -7.381
  122    H4*   CH  12           H4*       CH  12  -7.110  -1.550  -8.639
  123    H3*   CH  12           H3*       CH  12  -8.252  -3.938  -9.168
  124    H2*   CH  12           H2*       CH  12  -7.308  -4.971  -7.222
  125   2HO*   CH  12          2HO*       CH  12  -5.815  -6.521  -8.041
  126    H1*   CH  12           H1*       CH  12  -4.653  -3.784  -8.266
  127    HN3   CH  12           HN3       CH  12  -1.708  -4.775  -5.046
  128   1H4    CH  12          1H4        CH  12  -1.651  -6.014  -3.128
  129   2H4    CH  12          2H4        CH  12  -3.098  -6.737  -2.465
  130    H5    CH  12           H5        CH  12  -5.310  -6.466  -3.549
  131    H6    CH  12           H6        CH  12  -6.480  -5.464  -5.407
  132   1H5*    C  13          1H5*        C  13  -6.027   0.591 -11.217
  133   2H5*    C  13          2H5*        C  13  -5.371  -0.325 -12.589
  134    H4*    C  13           H4*        C  13  -3.940   1.347 -11.782
  135    H3*    C  13           H3*        C  13  -2.980  -1.277 -12.133
  136    H2*    C  13           H2*        C  13  -2.878  -1.429  -9.950
  137   2HO*    C  13          2HO*        C  13  -1.139  -2.001  -9.556
  138    H1*    C  13           H1*        C  13  -1.476   1.281  -9.659
  139   1H4     C  13          1H4         C  13  -2.728  -0.956  -3.656
  140   2H4     C  13          2H4         C  13  -4.327  -1.419  -4.191
  141    H5     C  13           H5         C  13  -5.084  -1.257  -6.519
  142    H6     C  13           H6         C  13  -4.388  -0.378  -8.822
  143   1H5*    A  14          1H5*        A  14   0.591   2.330 -11.157
  144   2H5*    A  14          2H5*        A  14   1.580   1.899 -12.569
  145    H4*    A  14           H4*        A  14   3.028   2.326 -10.682
  146    H3*    A  14           H3*        A  14   3.004  -0.239 -12.045
  147    H2*    A  14           H2*        A  14   2.303  -1.214 -10.477
  148   2HO*    A  14          2HO*        A  14   3.637  -2.560 -10.274
  149    H1*    A  14           H1*        A  14   3.999   0.277  -8.397
  150    H8     A  14           H8         A  14   0.717  -1.425  -9.315
  151   1H6     A  14          1H6         A  14   0.587  -3.787  -3.662
  152   2H6     A  14          2H6         A  14  -0.198  -3.683  -5.215
  153    H2     A  14           H2         A  14   4.310  -1.225  -4.029
  154   1H5*    C  15          1H5*        C  15   7.450   0.315 -10.263
  155   2H5*    C  15          2H5*        C  15   8.439  -0.763 -11.268
  156    H4*    C  15           H4*        C  15   8.614  -1.404  -8.900
  157    H3*    C  15           H3*        C  15   6.970  -3.436 -10.521
  158    H2*    C  15           H2*        C  15   6.741  -4.594  -8.902
  159   2HO*    C  15          2HO*        C  15   7.694  -5.045  -7.461
  160    H1*    C  15           H1*        C  15   7.176  -2.591  -6.781
  161   1H4     C  15          1H4         C  15   1.321  -5.421  -6.207
  162   2H4     C  15          2H4         C  15   1.270  -5.108  -7.909
  163    H5     C  15           H5         C  15   2.645  -4.154  -9.176
  164    H6     C  15           H6         C  15   4.962  -3.082  -9.434
  165   1H5*    A  16          1H5*        A  16  10.662  -5.750  -7.575
  166   2H5*    A  16          2H5*        A  16  11.287  -6.958  -8.714
  167    H4*    A  16           H4*        A  16   9.762  -7.929  -6.953
  168    H3*    A  16           H3*        A  16   8.979  -8.044  -9.885
  169    H2*    A  16           H2*        A  16   7.024  -8.128  -9.612
  170   2HO*    A  16          2HO*        A  16   5.936  -9.537  -8.373
  171    H1*    A  16           H1*        A  16   7.057  -8.224  -6.559
  172    H8     A  16           H8         A  16   5.810  -6.231  -9.437
  173   1H6     A  16          1H6         A  16   0.343  -7.909  -6.921
  174   2H6     A  16          2H6         A  16   1.087  -7.018  -8.231
  175    H2     A  16           H2         A  16   3.735  -9.704  -4.509
  176   1H5*    G  17          1H5*        G  17   9.797 -14.142  -8.808
  177   2H5*    G  17          2H5*        G  17   9.327 -12.871  -9.947
  178    H4*    G  17           H4*        G  17   7.847 -13.292  -7.332
  179    H3*    G  17           H3*        G  17   7.194 -14.276 -10.096
  180    H2*    G  17           H2*        G  17   5.501 -13.335 -10.095
  181   2HO*    G  17          2HO*        G  17   3.642 -13.372  -8.935
  182    H1*    G  17           H1*        G  17   5.715 -12.433  -7.164
  183    H8     G  17           H8         G  17   6.252 -11.118 -10.329
  184    H1     G  17           H1         G  17   0.415 -10.230  -8.053
  185   1H2     G  17          1H2         G  17   0.295 -11.450  -6.170
  186   2H2     G  17          2H2         G  17   1.692 -12.315  -5.577
  187    H3T    G  17           H3T        G  17   6.717 -15.453  -7.495
  Start of MODEL    3
    1   1H5*    C   1          1H5*        C   1  -8.150 -12.536  -4.388
    2   2H5*    C   1          2H5*        C   1  -7.822 -11.786  -2.811
    3    H4*    C   1           H4*        C   1  -6.099 -13.448  -3.381
    4    H3*    C   1           H3*        C   1  -5.342 -10.487  -3.152
    5    H2*    C   1           H2*        C   1  -4.032 -10.549  -4.589
    6   2HO*    C   1          2HO*        C   1  -2.337 -11.528  -4.591
    7    H1*    C   1           H1*        C   1  -3.736 -13.472  -4.528
    8   1H4     C   1          1H4         C   1  -0.175 -11.071  -9.455
    9   2H4     C   1          2H4         C   1  -1.541 -10.060  -9.854
   10    H5     C   1           H5         C   1  -3.309  -9.954  -8.727
   11    H6     C   1           H6         C   1  -4.703 -10.852  -6.643
   12    H5T    C   1           H5T        C   1  -7.172 -10.674  -5.346
   13   1H5*    U   2          1H5*        U   2  -1.310 -14.851  -1.543
   14   2H5*    U   2          2H5*        U   2  -2.180 -14.633  -0.017
   15    H4*    U   2           H4*        U   2  -0.118 -13.252  -0.224
   16    H3*    U   2           H3*        U   2  -2.653 -12.131   0.551
   17    H2*    U   2           H2*        U   2  -2.651 -10.683  -1.145
   18   2HO*    U   2          2HO*        U   2  -1.739  -8.702  -0.660
   19    H1*    U   2           H1*        U   2   0.415 -10.702  -1.098
   20    H3     U   2           H3         U   2   1.352  -9.059  -5.240
   21    H5     U   2           H5         U   2  -2.865  -8.602  -4.823
   22    H6     U   2           H6         U   2  -2.733  -9.757  -2.851
   23   1H5*    G   3          1H5*        G   3   1.595 -11.234   2.628
   24   2H5*    G   3          2H5*        G   3   1.655 -10.037   3.936
   25    H4*    G   3           H4*        G   3   3.482  -9.725   2.280
   26    H3*    G   3           H3*        G   3   1.350  -7.500   2.466
   27    H2*    G   3           H2*        G   3   1.567  -6.831   0.797
   28   2HO*    G   3          2HO*        G   3   3.131  -6.173  -0.149
   29    H1*    G   3           H1*        G   3   3.827  -8.484  -0.294
   30    H8     G   3           H8         G   3   0.345  -8.307  -0.340
   31    H1     G   3           H1         G   3   2.965  -5.617  -5.371
   32   1H2     G   3          1H2         G   3   4.969  -5.463  -5.202
   33   2H2     G   3          2H2         G   3   5.874  -5.973  -3.764
   34   1H5*    U   4          1H5*        U   4   7.251  -6.382   1.465
   35   2H5*    U   4          2H5*        U   4   7.093  -6.020   3.188
   36    H4*    U   4           H4*        U   4   6.903  -4.052   1.660
   37    H3*    U   4           H3*        U   4   4.774  -4.692   3.626
   38    H2*    U   4           H2*        U   4   3.259  -4.425   2.436
   39   2HO*    U   4          2HO*        U   4   2.401  -2.443   1.955
   40    H1*    U   4           H1*        U   4   4.788  -2.811   0.344
   41    H3     U   4           H3         U   4   2.190  -3.335  -3.229
   42    H5     U   4           H5         U   4  -0.046  -5.077  -0.031
   43    H6     U   4           H6         U   4   1.869  -4.842   1.334
   44   1H5*    G   5          1H5*        G   5   6.673  -2.102   1.261
   45   2H5*    G   5          2H5*        G   5   7.448  -0.557   1.600
   46    H4*    G   5           H4*        G   5   6.772  -1.041  -0.836
   47    H3*    G   5           H3*        G   5   5.503   1.484   0.362
   48    H2*    G   5           H2*        G   5   4.227   1.676  -1.063
   49   2HO*    G   5          2HO*        G   5   4.539   1.051  -3.123
   50    H1*    G   5           H1*        G   5   4.801  -0.710  -2.609
   51    H8     G   5           H8         G   5   3.315  -0.392   0.318
   52    H1     G   5           H1         G   5  -1.019  -0.148  -4.328
   53   1H2     G   5          1H2         G   5   0.205   0.036  -6.191
   54   2H2     G   5          2H2         G   5   1.946   0.155  -6.138
   55   1HM5  5MU   6          1HM5      5MU   6   0.721   2.484  -2.099
   56   2HM5  5MU   6          2HM5      5MU   6   1.698   3.794  -1.335
   57   3HM5  5MU   6          3HM5      5MU   6   2.251   2.154  -1.185
   58    H6   5MU   6           H6       5MU   6   4.058   3.552  -1.748
   59    H1*  5MU   6           H1*      5MU   6   6.530   4.701  -3.744
   60    H2*  5MU   6           H2*      5MU   6   4.494   5.341  -1.753
   61    H3*  5MU   6           H3*      5MU   6   5.671   4.997  -0.429
   62    H4*  5MU   6           H4*      5MU   6   8.232   4.960  -1.996
   63   1H5*  5MU   6          1H5*      5MU   6   8.540   4.895   0.458
   64   2H5*  5MU   6          2H5*      5MU   6   7.273   3.667   0.601
   65   2HO*  5MU   6          2HO*      5MU   6   4.445   5.855  -3.480
   66    H3   5MU   6           H3       5MU   6   3.005   3.097  -6.334
   67   1H5*    U   7          1H5*        U   7   4.674   7.695  -2.418
   68   2H5*    U   7          2H5*        U   7   4.621   9.406  -2.007
   69    H4*    U   7           H4*        U   7   2.408   9.377  -1.608
   70    H3*    U   7           H3*        U   7   2.545   6.726  -0.818
   71    H2*    U   7           H2*        U   7   2.946   6.235  -2.995
   72   2HO*    U   7          2HO*        U   7   1.860   4.990  -3.810
   73    H1*    U   7           H1*        U   7   0.426   7.728  -3.963
   74    H3     U   7           H3         U   7   1.785   5.966  -8.098
   75    H5     U   7           H5         U   7   5.348   6.907  -6.024
   76    H6     U   7           H6         U   7   3.823   7.651  -4.098
   77   1H5*    C   8          1H5*        C   8  -1.783   7.862  -3.578
   78   2H5*    C   8          2H5*        C   8  -1.124   8.366  -2.104
   79    H4*    C   8           H4*        C   8  -3.884   7.108  -2.384
   80    H3*    C   8           H3*        C   8  -3.063   9.561  -3.356
   81    H2*    C   8           H2*        C   8  -2.227   9.961  -1.827
   82   2HO*    C   8          2HO*        C   8  -2.112  11.487  -2.021
   83    H1*    C   8           H1*        C   8  -3.998   9.646   0.478
   84   1H4     C   8          1H4         C   8   1.628   9.488   3.639
   85   2H4     C   8          2H4         C   8   2.485   9.889   2.167
   86    H5     C   8           H5         C   8   1.380  10.090  -0.012
   87    H6     C   8           H6         C   8  -0.667   9.951  -1.176
   88   1H5*    G   9          1H5*        G   9  -5.483   5.631  -3.831
   89   2H5*    G   9          2H5*        G   9  -5.148   7.268  -4.411
   90    H4*    G   9           H4*        G   9  -7.930   6.086  -4.161
   91    H3*    G   9           H3*        G   9  -6.221   5.308  -6.049
   92    H2*    G   9           H2*        G   9  -5.897   7.466  -6.929
   93   2HO*    G   9          2HO*        G   9  -7.226   7.677  -8.822
   94    H1*    G   9           H1*        G   9  -8.896   7.998  -6.552
   95    H8     G   9           H8         G   9  -6.034   9.380  -4.744
   96    H1     G   9           H1         G   9  -8.056  13.553  -9.155
   97   1H2     G   9          1H2         G   9  -9.586  12.548 -10.446
   98   2H2     G   9          2H2         G   9 -10.070  10.887 -10.199
   99   1H5*    A  10          1H5*        A  10 -10.778   3.097  -7.580
  100   2H5*    A  10          2H5*        A  10 -11.604   2.446  -6.157
  101    H4*    A  10           H4*        A  10  -9.804   0.849  -6.777
  102    H3*    A  10           H3*        A  10  -9.873   2.163  -4.162
  103    H2*    A  10           H2*        A  10  -7.829   3.014  -4.391
  104   2HO*    A  10          2HO*        A  10  -7.236   0.245  -4.234
  105    H1*    A  10           H1*        A  10  -7.074   0.780  -6.378
  106    H8     A  10           H8         A  10  -5.464   2.806  -4.199
  107   1H6     A  10          1H6         A  10  -1.719   5.114  -8.552
  108   2H6     A  10          2H6         A  10  -1.952   4.904  -6.831
  109    H2     A  10           H2         A  10  -5.231   3.201 -10.573
  110   1H5*    U  11          1H5*        U  11 -11.161  -3.696  -4.094
  111   2H5*    U  11          2H5*        U  11 -11.766  -2.838  -2.665
  112    H4*    U  11           H4*        U  11  -9.772  -3.508  -1.380
  113    H3*    U  11           H3*        U  11  -8.884  -5.089  -3.880
  114    H2*    U  11           H2*        U  11  -8.014  -6.691  -2.543
  115   2HO*    U  11          2HO*        U  11  -8.138  -6.625  -0.350
  116    H1*    U  11           H1*        U  11 -10.199  -6.881  -1.073
  117    H3     U  11           H3         U  11 -12.270  -7.802  -5.753
  118    H5     U  11           H5         U  11  -9.637 -10.499  -3.882
  119    H6     U  11           H6         U  11  -9.152  -8.789  -2.229
  120   1H5*   CH  12          1H5*       CH  12  -7.957  -0.923  -5.589
  121   2H5*   CH  12          2H5*       CH  12  -9.198  -1.866  -6.418
  122    H4*   CH  12           H4*       CH  12  -7.112  -1.167  -7.749
  123    H3*   CH  12           H3*       CH  12  -8.567  -3.395  -8.286
  124    H2*   CH  12           H2*       CH  12  -7.498  -4.646  -6.576
  125   2HO*   CH  12          2HO*       CH  12  -6.290  -6.248  -7.673
  126    H1*   CH  12           H1*       CH  12  -4.883  -3.498  -7.806
  127    HN3   CH  12           HN3       CH  12  -1.754  -4.887  -4.816
  128   1H4    CH  12          1H4        CH  12  -1.655  -6.290  -3.015
  129   2H4    CH  12          2H4        CH  12  -3.097  -7.007  -2.334
  130    H5    CH  12           H5        CH  12  -5.375  -6.584  -3.309
  131    H6    CH  12           H6        CH  12  -6.549  -5.384  -5.012
  132   1H5*    C  13          1H5*        C  13  -5.945   0.669 -11.252
  133   2H5*    C  13          2H5*        C  13  -5.511  -0.551 -12.470
  134    H4*    C  13           H4*        C  13  -3.809   1.013 -11.970
  135    H3*    C  13           H3*        C  13  -3.265  -1.763 -11.956
  136    H2*    C  13           H2*        C  13  -3.084  -1.668  -9.814
  137   2HO*    C  13          2HO*        C  13  -1.403  -2.363  -9.350
  138    H1*    C  13           H1*        C  13  -1.312   0.822  -9.866
  139   1H4     C  13          1H4         C  13  -2.651  -0.456  -3.621
  140   2H4     C  13          2H4         C  13  -4.328  -0.725  -4.053
  141    H5     C  13           H5         C  13  -5.154  -0.757  -6.381
  142    H6     C  13           H6         C  13  -4.427  -0.276  -8.807
  143   1H5*    A  14          1H5*        A  14   0.682   1.303 -11.952
  144   2H5*    A  14          2H5*        A  14   1.486   0.625 -13.382
  145    H4*    A  14           H4*        A  14   3.111   1.438 -11.793
  146    H3*    A  14           H3*        A  14   3.223  -1.273 -12.769
  147    H2*    A  14           H2*        A  14   2.613  -2.074 -11.059
  148   2HO*    A  14          2HO*        A  14   4.010  -3.304 -10.668
  149    H1*    A  14           H1*        A  14   4.325  -0.366  -9.156
  150    H8     A  14           H8         A  14   1.010  -2.104  -9.922
  151   1H6     A  14          1H6         A  14   0.692  -3.741  -4.083
  152   2H6     A  14          2H6         A  14   0.013  -3.821  -5.680
  153    H2     A  14           H2         A  14   4.520  -1.277  -4.622
  154   1H5*    C  15          1H5*        C  15   8.208   0.185 -10.193
  155   2H5*    C  15          2H5*        C  15   8.932  -0.948 -11.346
  156    H4*    C  15           H4*        C  15   9.123  -1.639  -8.953
  157    H3*    C  15           H3*        C  15   7.396  -3.636 -10.576
  158    H2*    C  15           H2*        C  15   7.246  -4.764  -8.924
  159   2HO*    C  15          2HO*        C  15   8.294  -5.294  -7.746
  160    H1*    C  15           H1*        C  15   7.600  -2.747  -6.854
  161   1H4     C  15          1H4         C  15   1.728  -5.601  -6.575
  162   2H4     C  15          2H4         C  15   1.807  -5.362  -8.299
  163    H5     C  15           H5         C  15   3.226  -4.455  -9.485
  164    H6     C  15           H6         C  15   5.503  -3.340  -9.672
  165   1H5*    A  16          1H5*        A  16  11.529  -6.979  -9.817
  166   2H5*    A  16          2H5*        A  16  10.012  -6.349 -10.492
  167    H4*    A  16           H4*        A  16  10.337  -7.450  -7.665
  168    H3*    A  16           H3*        A  16   9.316  -8.642 -10.250
  169    H2*    A  16           H2*        A  16   7.428  -8.656  -9.677
  170   2HO*    A  16          2HO*        A  16   6.580  -9.782  -8.138
  171    H1*    A  16           H1*        A  16   7.798  -7.906  -6.718
  172    H8     A  16           H8         A  16   6.327  -6.562  -9.648
  173   1H6     A  16          1H6         A  16   0.929  -8.091  -6.852
  174   2H6     A  16          2H6         A  16   1.612  -7.299  -8.253
  175    H2     A  16           H2         A  16   4.381  -9.605  -4.402
  176   1H5*    G  17          1H5*        G  17   9.689 -14.204  -9.213
  177   2H5*    G  17          2H5*        G  17   8.744 -12.989 -10.095
  178    H4*    G  17           H4*        G  17   8.185 -13.823  -7.227
  179    H3*    G  17           H3*        G  17   6.973 -14.411  -9.860
  180    H2*    G  17           H2*        G  17   5.412 -13.455  -9.538
  181   2HO*    G  17          2HO*        G  17   3.631 -13.768  -8.507
  182    H1*    G  17           H1*        G  17   5.772 -13.036  -6.525
  183    H8     G  17           H8         G  17   6.157 -11.204  -9.459
  184    H1     G  17           H1         G  17   0.184 -11.049  -7.303
  185   1H2     G  17          1H2         G  17   0.036 -12.540  -5.632
  186   2H2     G  17          2H2         G  17   1.465 -13.369  -5.064
  187    H3T    G  17           H3T        G  17   7.930 -16.179  -8.554
  Start of MODEL    4
    1   1H5*    C   1          1H5*        C   1  -7.565 -11.932  -4.472
    2   2H5*    C   1          2H5*        C   1  -7.931 -13.664  -4.611
    3    H4*    C   1           H4*        C   1  -5.784 -14.209  -3.555
    4    H3*    C   1           H3*        C   1  -5.463 -11.147  -3.383
    5    H2*    C   1           H2*        C   1  -3.980 -11.120  -4.654
    6   2HO*    C   1          2HO*        C   1  -2.228 -12.007  -4.490
    7    H1*    C   1           H1*        C   1  -3.508 -14.027  -4.515
    8   1H4     C   1          1H4         C   1   0.274 -11.567  -9.241
    9   2H4     C   1          2H4         C   1  -1.120 -10.646  -9.742
   10    H5     C   1           H5         C   1  -2.906 -10.600  -8.765
   11    H6     C   1           H6         C   1  -4.430 -11.487  -6.746
   12    H5T    C   1           H5T        C   1  -7.430 -12.265  -2.192
   13   1H5*    U   2          1H5*        U   2  -1.368 -15.313  -1.705
   14   2H5*    U   2          2H5*        U   2  -2.194 -15.187  -0.144
   15    H4*    U   2           H4*        U   2  -0.162 -13.858  -0.373
   16    H3*    U   2           H3*        U   2  -2.601 -12.767   0.627
   17    H2*    U   2           H2*        U   2  -2.769 -11.298  -1.077
   18   2HO*    U   2          2HO*        U   2  -2.092  -9.277  -0.483
   19    H1*    U   2           H1*        U   2   0.275 -11.073  -0.949
   20    H3     U   2           H3         U   2   1.279  -9.132  -4.897
   21    H5     U   2           H5         U   2  -2.977  -9.047  -4.752
   22    H6     U   2           H6         U   2  -2.872 -10.256  -2.807
   23   1H5*    G   3          1H5*        G   3   1.258 -10.258   4.266
   24   2H5*    G   3          2H5*        G   3   0.185 -10.077   2.870
   25    H4*    G   3           H4*        G   3   3.245 -10.049   2.732
   26    H3*    G   3           H3*        G   3   1.123  -7.847   2.914
   27    H2*    G   3           H2*        G   3   1.314  -7.124   1.261
   28   2HO*    G   3          2HO*        G   3   2.817  -6.278   0.397
   29    H1*    G   3           H1*        G   3   3.657  -8.609   0.124
   30    H8     G   3           H8         G   3   0.181  -8.617   0.075
   31    H1     G   3           H1         G   3   2.682  -5.665  -4.862
   32   1H2     G   3          1H2         G   3   4.684  -5.422  -4.669
   33   2H2     G   3          2H2         G   3   5.599  -5.925  -3.234
   34   1H5*    U   4          1H5*        U   4   6.954  -6.264   2.028
   35   2H5*    U   4          2H5*        U   4   6.737  -6.051   3.771
   36    H4*    U   4           H4*        U   4   6.398  -3.969   2.382
   37    H3*    U   4           H3*        U   4   4.313  -4.982   4.256
   38    H2*    U   4           H2*        U   4   2.833  -4.841   3.025
   39   2HO*    U   4          2HO*        U   4   1.755  -2.840   2.808
   40    H1*    U   4           H1*        U   4   4.217  -2.814   1.177
   41    H3     U   4           H3         U   4   1.822  -3.362  -2.590
   42    H5     U   4           H5         U   4  -0.358  -5.487   0.405
   43    H6     U   4           H6         U   4   1.463  -5.155   1.871
   44   1H5*    G   5          1H5*        G   5   4.773   0.978   3.010
   45   2H5*    G   5          2H5*        G   5   3.086   0.550   2.675
   46    H4*    G   5           H4*        G   5   5.406  -0.042   0.791
   47    H3*    G   5           H3*        G   5   3.136   1.975   0.846
   48    H2*    G   5           H2*        G   5   2.527   1.847  -0.973
   49   2HO*    G   5          2HO*        G   5   3.522   0.943  -2.619
   50    H1*    G   5           H1*        G   5   3.892  -0.566  -1.799
   51    H8     G   5           H8         G   5   1.797  -0.571   0.619
   52    H1     G   5           H1         G   5  -1.532  -0.403  -4.774
   53   1H2     G   5          1H2         G   5  -0.124   0.141  -6.344
   54   2H2     G   5          2H2         G   5   1.556   0.491  -6.009
   55   1HM5  5MU   6          1HM5      5MU   6  -0.937   2.891  -1.867
   56   2HM5  5MU   6          2HM5      5MU   6   0.413   3.954  -1.304
   57   3HM5  5MU   6          3HM5      5MU   6   0.621   2.213  -1.210
   58    H6   5MU   6           H6       5MU   6   2.426   3.475  -2.016
   59    H1*  5MU   6           H1*      5MU   6   4.517   4.442  -4.619
   60    H2*  5MU   6           H2*      5MU   6   3.428   4.881  -1.897
   61    H3*  5MU   6           H3*      5MU   6   4.795   3.822  -1.310
   62    H4*  5MU   6           H4*      5MU   6   6.740   4.535  -3.520
   63   1H5*  5MU   6          1H5*      5MU   6   7.952   2.485  -2.933
   64   2H5*  5MU   6          2H5*      5MU   6   8.063   3.703  -1.657
   65   2HO*  5MU   6          2HO*      5MU   6   2.855   5.968  -3.184
   66    H3   5MU   6           H3       5MU   6   0.646   2.810  -6.381
   67   1H5*    U   7          1H5*        U   7   3.571   8.325  -0.774
   68   2H5*    U   7          2H5*        U   7   3.842   7.355  -2.206
   69    H4*    U   7           H4*        U   7   4.082  10.292  -1.978
   70    H3*    U   7           H3*        U   7   1.657   8.962  -2.171
   71    H2*    U   7           H2*        U   7   2.601   7.817  -3.920
   72   2HO*    U   7          2HO*        U   7   1.633   7.907  -5.617
   73    H1*    U   7           H1*        U   7   3.171  10.483  -5.399
   74    H3     U   7           H3         U   7   4.848   7.668  -8.793
   75    H5     U   7           H5         U   7   5.693   5.752  -5.094
   76    H6     U   7           H6         U   7   4.548   7.710  -4.015
   77   1H5*    C   8          1H5*        C   8  -1.970  11.042  -2.291
   78   2H5*    C   8          2H5*        C   8  -0.679  10.031  -1.751
   79    H4*    C   8           H4*        C   8  -2.898   8.861  -3.460
   80    H3*    C   8           H3*        C   8  -3.373  10.211  -1.115
   81    H2*    C   8           H2*        C   8  -2.000   9.542  -0.191
   82   2HO*    C   8          2HO*        C   8  -2.555   9.608   1.332
   83    H1*    C   8           H1*        C   8  -2.325   6.557  -0.567
   84   1H4     C   8          1H4         C   8   3.515   6.464   2.059
   85   2H4     C   8          2H4         C   8   3.560   8.212   2.124
   86    H5     C   8           H5         C   8   1.731   9.640   1.198
   87    H6     C   8           H6         C   8  -0.333   9.623   0.053
   88   1H5*    G   9          1H5*        G   9  -4.612   5.407  -4.434
   89   2H5*    G   9          2H5*        G   9  -4.388   7.158  -4.459
   90    H4*    G   9           H4*        G   9  -7.030   5.804  -3.714
   91    H3*    G   9           H3*        G   9  -6.166   5.669  -6.213
   92    H2*    G   9           H2*        G   9  -5.722   8.036  -6.280
   93   2HO*    G   9          2HO*        G   9  -7.117   7.471  -8.075
   94    H1*    G   9           H1*        G   9  -8.493   8.374  -4.992
   95    H8     G   9           H8         G   9  -5.101   9.105  -3.805
   96    H1     G   9           H1         G   9  -7.879  14.519  -5.796
   97   1H2     G   9          1H2         G   9  -9.825  14.007  -6.776
   98   2H2     G   9          2H2         G   9 -10.396  12.358  -6.915
   99   1H5*    A  10          1H5*        A  10 -10.787   3.415  -8.262
  100   2H5*    A  10          2H5*        A  10 -11.588   2.957  -6.750
  101    H4*    A  10           H4*        A  10 -10.193   1.020  -7.406
  102    H3*    A  10           H3*        A  10  -9.941   2.234  -4.933
  103    H2*    A  10           H2*        A  10  -7.880   3.066  -5.417
  104   2HO*    A  10          2HO*        A  10  -7.508   0.356  -4.921
  105    H1*    A  10           H1*        A  10  -7.208   0.568  -7.150
  106    H8     A  10           H8         A  10  -5.532   2.769  -5.273
  107   1H6     A  10          1H6         A  10  -2.090   4.826 -10.007
  108   2H6     A  10          2H6         A  10  -2.216   4.752  -8.264
  109    H2     A  10           H2         A  10  -5.658   2.686 -11.660
  110   1H5*    U  11          1H5*        U  11 -11.034  -3.973  -4.041
  111   2H5*    U  11          2H5*        U  11 -11.200  -2.711  -2.819
  112    H4*    U  11           H4*        U  11  -8.759  -2.577  -2.572
  113    H3*    U  11           H3*        U  11  -8.412  -5.052  -4.441
  114    H2*    U  11           H2*        U  11  -6.601  -5.552  -3.161
  115   2HO*    U  11          2HO*        U  11  -5.973  -4.351  -1.440
  116    H1*    U  11           H1*        U  11  -7.915  -5.262  -0.896
  117    H3     U  11           H3         U  11 -10.859  -8.826  -3.300
  118    H5     U  11           H5         U  11  -6.977  -9.687  -1.912
  119    H6     U  11           H6         U  11  -6.671  -7.306  -1.500
  120   1H5*   CH  12          1H5*       CH  12  -9.555  -2.820  -7.787
  121   2H5*   CH  12          2H5*       CH  12  -8.612  -3.919  -6.772
  122    H4*   CH  12           H4*       CH  12  -7.464  -1.823  -8.658
  123    H3*   CH  12           H3*       CH  12  -8.474  -4.126  -9.634
  124    H2*   CH  12           H2*       CH  12  -7.433  -5.404  -7.835
  125   2HO*   CH  12          2HO*       CH  12  -5.953  -6.744  -8.821
  126    H1*   CH  12           H1*       CH  12  -4.912  -3.969  -8.768
  127    HN3   CH  12           HN3       CH  12  -1.790  -4.880  -5.681
  128   1H4    CH  12          1H4        CH  12  -1.566  -6.216  -3.850
  129   2H4    CH  12          2H4        CH  12  -2.919  -7.112  -3.198
  130    H5    CH  12           H5        CH  12  -5.145  -7.030  -4.222
  131    H6    CH  12           H6        CH  12  -6.487  -5.986  -6.036
  132   1H5*    C  13          1H5*        C  13  -4.863  -2.012 -13.204
  133   2H5*    C  13          2H5*        C  13  -4.554  -2.502 -11.531
  134    H4*    C  13           H4*        C  13  -4.063   0.154 -12.739
  135    H3*    C  13           H3*        C  13  -2.413  -2.151 -12.518
  136    H2*    C  13           H2*        C  13  -2.617  -1.965 -10.430
  137   2HO*    C  13          2HO*        C  13  -1.005  -2.002  -9.579
  138    H1*    C  13           H1*        C  13  -1.728   0.942 -10.361
  139   1H4     C  13          1H4         C  13  -3.077  -1.124  -4.285
  140   2H4     C  13          2H4         C  13  -4.656  -1.542  -4.890
  141    H5     C  13           H5         C  13  -5.308  -1.441  -7.163
  142    H6     C  13           H6         C  13  -4.548  -0.769  -9.492
  143   1H5*    A  14          1H5*        A  14   0.356  -0.302 -10.886
  144   2H5*    A  14          2H5*        A  14   0.252   1.469 -10.770
  145    H4*    A  14           H4*        A  14   2.642   1.622 -11.008
  146    H3*    A  14           H3*        A  14   2.660  -1.059 -11.999
  147    H2*    A  14           H2*        A  14   2.346  -1.972 -10.337
  148   2HO*    A  14          2HO*        A  14   3.775  -3.143 -10.167
  149    H1*    A  14           H1*        A  14   4.067  -0.351  -8.375
  150    H8     A  14           H8         A  14   0.763  -2.045  -9.284
  151   1H6     A  14          1H6         A  14   0.369  -3.872  -3.500
  152   2H6     A  14          2H6         A  14  -0.313  -3.905  -5.102
  153    H2     A  14           H2         A  14   4.126  -1.342  -3.894
  154   1H5*    C  15          1H5*        C  15   7.411   0.677  -9.337
  155   2H5*    C  15          2H5*        C  15   8.254  -0.257 -10.591
  156    H4*    C  15           H4*        C  15   8.606  -1.186  -8.353
  157    H3*    C  15           H3*        C  15   6.953  -3.185 -10.080
  158    H2*    C  15           H2*        C  15   7.011  -4.446  -8.469
  159   2HO*    C  15          2HO*        C  15   8.367  -4.945  -7.675
  160    H1*    C  15           H1*        C  15   7.236  -2.629  -6.235
  161   1H4     C  15          1H4         C  15   1.454  -5.631  -6.055
  162   2H4     C  15          2H4         C  15   1.527  -5.332  -7.759
  163    H5     C  15           H5         C  15   2.917  -4.348  -8.928
  164    H6     C  15           H6         C  15   5.155  -3.162  -9.092
  165   1H5*    A  16          1H5*        A  16  10.575  -5.068  -8.459
  166   2H5*    A  16          2H5*        A  16  11.173  -6.388  -9.487
  167    H4*    A  16           H4*        A  16  10.325  -7.194  -7.216
  168    H3*    A  16           H3*        A  16   9.183  -8.071  -9.840
  169    H2*    A  16           H2*        A  16   7.248  -8.187  -9.255
  170   2HO*    A  16          2HO*        A  16   6.472  -9.389  -7.616
  171    H1*    A  16           H1*        A  16   7.586  -7.746  -6.231
  172    H8     A  16           H8         A  16   6.117  -6.205  -9.193
  173   1H6     A  16          1H6         A  16   0.781  -8.176  -6.628
  174   2H6     A  16          2H6         A  16   1.467  -7.309  -7.984
  175    H2     A  16           H2         A  16   4.223  -9.468  -4.039
  176   1H5*    G  17          1H5*        G  17  10.201 -11.829  -6.651
  177   2H5*    G  17          2H5*        G  17  10.509 -13.486  -7.181
  178    H4*    G  17           H4*        G  17   8.314 -13.213  -6.121
  179    H3*    G  17           H3*        G  17   8.034 -13.781  -9.026
  180    H2*    G  17           H2*        G  17   6.195 -13.180  -8.982
  181   2HO*    G  17          2HO*        G  17   4.337 -13.808  -8.025
  182    H1*    G  17           H1*        G  17   6.114 -12.742  -5.946
  183    H8     G  17           H8         G  17   6.441 -10.902  -8.839
  184    H1     G  17           H1         G  17   0.408 -11.418  -6.973
  185   1H2     G  17          1H2         G  17   0.321 -12.913  -5.316
  186   2H2     G  17          2H2         G  17   1.794 -13.591  -4.668
  187    H3T    G  17           H3T        G  17   7.576 -15.950  -8.144
  Start of MODEL    5
    1   1H5*    C   1          1H5*        C   1  -8.411 -12.682  -4.290
    2   2H5*    C   1          2H5*        C   1  -7.969 -12.110  -2.666
    3    H4*    C   1           H4*        C   1  -6.162 -13.457  -3.654
    4    H3*    C   1           H3*        C   1  -5.666 -10.472  -3.137
    5    H2*    C   1           H2*        C   1  -4.461 -10.278  -4.667
    6   2HO*    C   1          2HO*        C   1  -2.697 -11.050  -4.837
    7    H1*    C   1           H1*        C   1  -4.029 -13.159  -4.932
    8   1H4     C   1          1H4         C   1  -0.744 -10.285  -9.766
    9   2H4     C   1          2H4         C   1  -2.110  -9.223  -9.994
   10    H5     C   1           H5         C   1  -3.819  -9.233  -8.776
   11    H6     C   1           H6         C   1  -5.148 -10.320  -6.737
   12    H5T    C   1           H5T        C   1  -8.906 -10.461  -3.900
   13   1H5*    U   2          1H5*        U   2  -1.582 -14.860  -1.328
   14   2H5*    U   2          2H5*        U   2  -2.490 -14.643   0.171
   15    H4*    U   2           H4*        U   2  -0.510 -13.129  -0.134
   16    H3*    U   2           H3*        U   2  -3.167 -12.163   0.623
   17    H2*    U   2           H2*        U   2  -3.192 -10.690  -1.046
   18   2HO*    U   2          2HO*        U   2  -2.287  -8.686  -0.487
   19    H1*    U   2           H1*        U   2  -0.125 -10.675  -0.926
   20    H3     U   2           H3         U   2   0.937  -8.822  -4.949
   21    H5     U   2           H5         U   2  -3.263  -8.371  -4.627
   22    H6     U   2           H6         U   2  -3.203  -9.672  -2.734
   23   1H5*    G   3          1H5*        G   3   1.355 -10.583   3.787
   24   2H5*    G   3          2H5*        G   3   0.311  -9.925   2.512
   25    H4*    G   3           H4*        G   3   3.287 -10.515   2.252
   26    H3*    G   3           H3*        G   3   1.670  -8.016   2.877
   27    H2*    G   3           H2*        G   3   1.646  -7.229   1.235
   28   2HO*    G   3          2HO*        G   3   3.131  -6.378   0.287
   29    H1*    G   3           H1*        G   3   3.825  -8.633  -0.207
   30    H8     G   3           H8         G   3   0.343  -8.467   0.069
   31    H1     G   3           H1         G   3   2.625  -5.446  -4.943
   32   1H2     G   3          1H2         G   3   4.618  -5.360  -4.974
   33   2H2     G   3          2H2         G   3   5.645  -6.034  -3.688
   34   1H5*    U   4          1H5*        U   4   6.068  -6.831   3.972
   35   2H5*    U   4          2H5*        U   4   5.992  -5.744   5.372
   36    H4*    U   4           H4*        U   4   6.509  -4.472   3.357
   37    H3*    U   4           H3*        U   4   4.020  -4.114   4.920
   38    H2*    U   4           H2*        U   4   2.834  -4.267   3.383
   39   2HO*    U   4          2HO*        U   4   2.068  -2.632   2.422
   40    H1*    U   4           H1*        U   4   4.917  -3.233   1.388
   41    H3     U   4           H3         U   4   2.321  -3.334  -2.346
   42    H5     U   4           H5         U   4   0.066  -5.441   0.630
   43    H6     U   4           H6         U   4   1.921  -5.222   2.094
   44   1H5*    G   5          1H5*        G   5   6.826   0.488   2.614
   45   2H5*    G   5          2H5*        G   5   5.093   0.102   2.724
   46    H4*    G   5           H4*        G   5   6.787  -0.453   0.304
   47    H3*    G   5           H3*        G   5   5.100   1.897   1.088
   48    H2*    G   5           H2*        G   5   3.827   2.012  -0.434
   49   2HO*    G   5          2HO*        G   5   4.382   1.230  -2.570
   50    H1*    G   5           H1*        G   5   4.834  -0.362  -1.903
   51    H8     G   5           H8         G   5   3.212  -0.335   0.800
   52    H1     G   5           H1         G   5  -1.023   0.280  -3.939
   53   1H2     G   5          1H2         G   5   0.194   0.760  -5.735
   54   2H2     G   5          2H2         G   5   1.931   0.939  -5.661
   55   1HM5  5MU   6          1HM5      5MU   6   6.715  -0.172  -1.925
   56   2HM5  5MU   6          2HM5      5MU   6   8.029   0.362  -0.892
   57   3HM5  5MU   6          3HM5      5MU   6   8.295  -0.932  -2.113
   58    H6   5MU   6           H6       5MU   6   6.701   2.271  -1.803
   59    H1*  5MU   6           H1*      5MU   6   6.164   4.875  -3.872
   60    H2*  5MU   6           H2*      5MU   6   5.308   3.219  -2.178
   61    H3*  5MU   6           H3*      5MU   6   5.908   3.930  -0.608
   62    H4*  5MU   6           H4*      5MU   6   6.135   6.856  -1.162
   63   1H5*  5MU   6          1H5*      5MU   6   8.107   6.492   0.261
   64   2H5*  5MU   6          2H5*      5MU   6   6.711   5.812   1.117
   65   2HO*  5MU   6          2HO*      5MU   6   4.502   3.203  -3.446
   66    H3   5MU   6           H3       5MU   6   9.766   2.186  -5.464
   67   1H5*    U   7          1H5*        U   7   4.152   6.287  -3.145
   68   2H5*    U   7          2H5*        U   7   4.525   7.916  -2.536
   69    H4*    U   7           H4*        U   7   2.607   8.768  -3.490
   70    H3*    U   7           H3*        U   7   1.466   6.272  -3.734
   71    H2*    U   7           H2*        U   7   3.272   5.724  -5.083
   72   2HO*    U   7          2HO*        U   7   2.825   5.228  -6.952
   73    H1*    U   7           H1*        U   7   2.647   8.078  -6.986
   74    H3     U   7           H3         U   7   6.467   6.703  -9.334
   75    H5     U   7           H5         U   7   7.316   5.890  -5.280
   76    H6     U   7           H6         U   7   4.913   6.782  -4.810
   77   1H5*    C   8          1H5*        C   8  -2.272   9.780  -3.848
   78   2H5*    C   8          2H5*        C   8  -1.524   8.323  -3.326
   79    H4*    C   8           H4*        C   8  -4.253   8.332  -4.656
   80    H3*    C   8           H3*        C   8  -3.688   9.680  -2.337
   81    H2*    C   8           H2*        C   8  -2.668   8.405  -1.640
   82   2HO*    C   8          2HO*        C   8  -2.861   8.740  -0.078
   83    H1*    C   8           H1*        C   8  -4.343   5.912  -1.767
   84   1H4     C   8          1H4         C   8   1.196   3.059  -0.288
   85   2H4     C   8          2H4         C   8   1.998   4.610  -0.182
   86    H5     C   8           H5         C   8   0.859   6.755  -0.758
   87    H6     C   8           H6         C   8  -1.138   7.732  -1.520
   88   1H5*    G   9          1H5*        G   9  -5.992   4.932  -3.528
   89   2H5*    G   9          2H5*        G   9  -5.650   6.547  -4.146
   90    H4*    G   9           H4*        G   9  -8.443   5.445  -3.740
   91    H3*    G   9           H3*        G   9  -6.811   4.640  -5.683
   92    H2*    G   9           H2*        G   9  -6.484   6.769  -6.591
   93   2HO*    G   9          2HO*        G   9  -7.855   6.986  -8.442
   94    H1*    G   9           H1*        G   9  -9.453   7.368  -6.108
   95    H8     G   9           H8         G   9  -6.498   8.685  -4.405
   96    H1     G   9           H1         G   9  -8.501  12.892  -8.786
   97   1H2     G   9          1H2         G   9 -10.100  11.932 -10.028
   98   2H2     G   9          2H2         G   9 -10.632  10.287  -9.758
   99   1H5*    A  10          1H5*        A  10 -11.465   2.614  -7.259
  100   2H5*    A  10          2H5*        A  10 -12.267   1.841  -5.884
  101    H4*    A  10           H4*        A  10 -10.499   0.302  -6.735
  102    H3*    A  10           H3*        A  10 -10.560   1.208  -3.999
  103    H2*    A  10           H2*        A  10  -8.550   2.196  -4.124
  104   2HO*    A  10          2HO*        A  10  -7.897  -0.553  -4.273
  105    H1*    A  10           H1*        A  10  -7.782   0.143  -6.254
  106    H8     A  10           H8         A  10  -6.176   2.036  -3.968
  107   1H6     A  10          1H6         A  10  -2.445   4.696  -8.148
  108   2H6     A  10          2H6         A  10  -2.669   4.367  -6.445
  109    H2     A  10           H2         A  10  -5.927   2.886 -10.297
  110   1H5*    U  11          1H5*        U  11 -10.702  -4.398  -2.731
  111   2H5*    U  11          2H5*        U  11 -11.071  -2.785  -2.090
  112    H4*    U  11           H4*        U  11  -8.969  -1.926  -3.021
  113    H3*    U  11           H3*        U  11  -8.169  -4.817  -3.761
  114    H2*    U  11           H2*        U  11  -6.027  -3.926  -3.654
  115   2HO*    U  11          2HO*        U  11  -5.625  -1.872  -3.105
  116    H1*    U  11           H1*        U  11  -6.496  -2.898  -1.280
  117    H3     U  11           H3         U  11  -7.623  -7.976  -0.635
  118    H5     U  11           H5         U  11  -3.685  -6.585  -1.182
  119    H6     U  11           H6         U  11  -4.614  -4.393  -1.737
  120   1H5*   CH  12          1H5*       CH  12  -9.473  -1.677  -6.847
  121   2H5*   CH  12          2H5*       CH  12  -9.793  -1.884  -8.577
  122    H4*   CH  12           H4*       CH  12  -7.618  -0.898  -8.304
  123    H3*   CH  12           H3*       CH  12  -8.019  -3.096  -9.891
  124    H2*   CH  12           H2*       CH  12  -7.219  -4.500  -8.029
  125   2HO*   CH  12          2HO*       CH  12  -5.328  -5.386  -8.565
  126    H1*   CH  12           H1*       CH  12  -5.058  -2.388  -8.061
  127    HN3   CH  12           HN3       CH  12  -1.814  -3.995  -5.496
  128   1H4    CH  12          1H4        CH  12  -1.526  -5.606  -3.906
  129   2H4    CH  12          2H4        CH  12  -2.862  -6.590  -3.347
  130    H5    CH  12           H5        CH  12  -5.128  -6.368  -4.292
  131    H6    CH  12           H6        CH  12  -6.503  -5.086  -5.863
  132   1H5*    C  13          1H5*        C  13  -5.821   0.650 -11.837
  133   2H5*    C  13          2H5*        C  13  -4.647   0.482 -13.148
  134    H4*    C  13           H4*        C  13  -3.719   1.673 -11.175
  135    H3*    C  13           H3*        C  13  -2.486  -1.125 -11.760
  136    H2*    C  13           H2*        C  13  -2.700  -1.286  -9.734
  137   2HO*    C  13          2HO*        C  13  -1.127  -1.108  -8.732
  138    H1*    C  13           H1*        C  13  -2.248   1.672  -9.414
  139   1H4     C  13          1H4         C  13  -2.644  -0.312  -3.195
  140   2H4     C  13          2H4         C  13  -4.336  -0.611  -3.526
  141    H5     C  13           H5         C  13  -5.312  -0.498  -5.741
  142    H6     C  13           H6         C  13  -4.676   0.075  -8.256
  143   1H5*    A  14          1H5*        A  14   0.381   0.783 -10.008
  144   2H5*    A  14          2H5*        A  14   0.495   2.493  -9.557
  145    H4*    A  14           H4*        A  14   2.839   2.496 -10.136
  146    H3*    A  14           H3*        A  14   2.408   0.101 -11.558
  147    H2*    A  14           H2*        A  14   2.147  -1.118 -10.076
  148   2HO*    A  14          2HO*        A  14   3.446  -2.473 -10.388
  149    H1*    A  14           H1*        A  14   4.349  -0.092  -8.246
  150    H8     A  14           H8         A  14   0.768  -1.397  -8.810
  151   1H6     A  14          1H6         A  14   0.722  -3.541  -3.143
  152   2H6     A  14          2H6         A  14  -0.106  -3.379  -4.668
  153    H2     A  14           H2         A  14   4.624  -1.234  -3.709
  154   1H5*    C  15          1H5*        C  15   7.336  -0.483 -11.550
  155   2H5*    C  15          2H5*        C  15   5.721  -1.036 -11.066
  156    H4*    C  15           H4*        C  15   8.193  -0.989  -9.276
  157    H3*    C  15           H3*        C  15   6.523  -3.209 -10.594
  158    H2*    C  15           H2*        C  15   6.548  -4.408  -8.971
  159   2HO*    C  15          2HO*        C  15   7.662  -4.775  -7.678
  160    H1*    C  15           H1*        C  15   7.060  -2.495  -6.832
  161   1H4     C  15          1H4         C  15   1.266  -5.308  -5.927
  162   2H4     C  15          2H4         C  15   1.109  -4.920  -7.588
  163    H5     C  15           H5         C  15   2.364  -3.973  -8.920
  164    H6     C  15           H6         C  15   4.652  -2.896  -9.342
  165   1H5*    A  16          1H5*        A  16  10.411  -5.192  -7.963
  166   2H5*    A  16          2H5*        A  16  11.094  -6.429  -9.031
  167    H4*    A  16           H4*        A  16   9.723  -7.384  -7.175
  168    H3*    A  16           H3*        A  16   8.837  -7.881 -10.053
  169    H2*    A  16           H2*        A  16   6.933  -7.923  -9.654
  170   2HO*    A  16          2HO*        A  16   6.006  -9.394  -8.374
  171    H1*    A  16           H1*        A  16   7.041  -7.903  -6.588
  172    H8     A  16           H8         A  16   5.687  -6.091  -9.491
  173   1H6     A  16          1H6         A  16   0.300  -7.725  -6.841
  174   2H6     A  16          2H6         A  16   1.019  -6.864  -8.182
  175    H2     A  16           H2         A  16   3.724  -9.428  -4.426
  176   1H5*    G  17          1H5*        G  17   9.161 -13.870  -9.490
  177   2H5*    G  17          2H5*        G  17   8.275 -12.661 -10.433
  178    H4*    G  17           H4*        G  17   7.611 -13.425  -7.567
  179    H3*    G  17           H3*        G  17   6.433 -13.930 -10.235
  180    H2*    G  17           H2*        G  17   4.905 -12.924  -9.935
  181   2HO*    G  17          2HO*        G  17   3.085 -13.173  -8.913
  182    H1*    G  17           H1*        G  17   5.206 -12.581  -6.905
  183    H8     G  17           H8         G  17   5.729 -10.682  -9.782
  184    H1     G  17           H1         G  17  -0.279 -10.465  -7.731
  185   1H2     G  17          1H2         G  17  -0.468 -12.011  -6.108
  186   2H2     G  17          2H2         G  17   0.939 -12.882  -5.560
  187    H3T    G  17           H3T        G  17   7.301 -15.752  -8.895
  Start of MODEL    6
    1   1H5*    C   1          1H5*        C   1  -7.509 -11.145  -3.421
    2   2H5*    C   1          2H5*        C   1  -8.041 -12.813  -3.126
    3    H4*    C   1           H4*        C   1  -5.791 -13.388  -2.295
    4    H3*    C   1           H3*        C   1  -5.311 -10.381  -2.642
    5    H2*    C   1           H2*        C   1  -4.184 -10.629  -4.229
    6   2HO*    C   1          2HO*        C   1  -2.375 -11.340  -4.218
    7    H1*    C   1           H1*        C   1  -3.647 -13.453  -3.650
    8   1H4     C   1          1H4         C   1  -0.450 -11.961  -9.124
    9   2H4     C   1          2H4         C   1  -1.856 -11.066  -9.640
   10    H5     C   1           H5         C   1  -3.580 -10.778  -8.456
   11    H6     C   1           H6         C   1  -4.856 -11.272  -6.187
   12    H5T    C   1           H5T        C   1  -7.488 -12.435  -0.891
   13   1H5*    U   2          1H5*        U   2  -1.129 -14.059   0.009
   14   2H5*    U   2          2H5*        U   2  -1.849 -13.425   1.493
   15    H4*    U   2           H4*        U   2  -0.068 -12.027   0.500
   16    H3*    U   2           H3*        U   2  -2.578 -10.909   1.332
   17    H2*    U   2           H2*        U   2  -2.934 -10.030  -0.758
   18   2HO*    U   2          2HO*        U   2  -2.116  -7.881  -0.801
   19    H1*    U   2           H1*        U   2   0.124  -9.923  -0.897
   20    H3     U   2           H3         U   2   0.972  -8.880  -5.185
   21    H5     U   2           H5         U   2  -3.251  -8.530  -4.814
   22    H6     U   2           H6         U   2  -3.048  -9.415  -2.683
   23   1H5*    G   3          1H5*        G   3   2.371 -10.675   3.076
   24   2H5*    G   3          2H5*        G   3   2.668  -9.378   4.237
   25    H4*    G   3           H4*        G   3   3.661  -8.872   2.127
   26    H3*    G   3           H3*        G   3   1.257  -6.950   2.547
   27    H2*    G   3           H2*        G   3   1.419  -6.293   0.857
   28   2HO*    G   3          2HO*        G   3   2.906  -5.657  -0.217
   29    H1*    G   3           H1*        G   3   3.536  -8.059  -0.308
   30    H8     G   3           H8         G   3   0.054  -7.720  -0.160
   31    H1     G   3           H1         G   3   2.592  -5.588  -5.485
   32   1H2     G   3          1H2         G   3   4.654  -5.526  -5.377
   33   2H2     G   3          2H2         G   3   5.559  -6.020  -3.938
   34   1H5*    U   4          1H5*        U   4   7.113  -5.553   1.505
   35   2H5*    U   4          2H5*        U   4   6.940  -5.121   3.212
   36    H4*    U   4           H4*        U   4   6.589  -3.223   1.597
   37    H3*    U   4           H3*        U   4   4.485  -3.978   3.574
   38    H2*    U   4           H2*        U   4   2.969  -3.798   2.373
   39   2HO*    U   4          2HO*        U   4   2.035  -1.894   1.784
   40    H1*    U   4           H1*        U   4   4.487  -2.230   0.236
   41    H3     U   4           H3         U   4   1.970  -2.989  -3.367
   42    H5     U   4           H5         U   4  -0.224  -4.710  -0.115
   43    H6     U   4           H6         U   4   1.639  -4.340   1.249
   44   1H5*    G   5          1H5*        G   5   6.552  -1.123   1.429
   45   2H5*    G   5          2H5*        G   5   6.968   0.553   1.804
   46    H4*    G   5           H4*        G   5   6.740  -0.088  -0.615
   47    H3*    G   5           H3*        G   5   4.812   2.041   0.410
   48    H2*    G   5           H2*        G   5   3.638   2.171  -1.197
   49   2HO*    G   5          2HO*        G   5   4.243   1.448  -3.294
   50    H1*    G   5           H1*        G   5   4.850  -0.096  -2.675
   51    H8     G   5           H8         G   5   3.166  -0.253   0.020
   52    H1     G   5           H1         G   5  -0.896   0.320  -4.841
   53   1H2     G   5          1H2         G   5   0.428   0.896  -6.576
   54   2H2     G   5          2H2         G   5   2.149   1.125  -6.379
   55   1HM5  5MU   6          1HM5      5MU   6   8.475   0.148  -2.546
   56   2HM5  5MU   6          2HM5      5MU   6   6.781   0.636  -2.562
   57   3HM5  5MU   6          3HM5      5MU   6   7.844   1.374  -1.390
   58    H6   5MU   6           H6       5MU   6   6.372   2.994  -2.412
   59    H1*  5MU   6           H1*      5MU   6   5.318   5.317  -4.549
   60    H2*  5MU   6           H2*      5MU   6   4.863   3.528  -2.995
   61    H3*  5MU   6           H3*      5MU   6   4.735   4.254  -1.304
   62    H4*  5MU   6           H4*      5MU   6   5.318   7.075  -1.140
   63   1H5*  5MU   6          1H5*      5MU   6   7.351   4.849  -1.358
   64   2H5*  5MU   6          2H5*      5MU   6   7.518   6.391  -0.525
   65   2HO*  5MU   6          2HO*      5MU   6   4.239   3.461  -4.357
   66    H3   5MU   6           H3       5MU   6   9.608   3.500  -5.883
   67   1H5*    U   7          1H5*        U   7   3.647   7.298  -3.275
   68   2H5*    U   7          2H5*        U   7   4.156   8.976  -3.093
   69    H4*    U   7           H4*        U   7   2.011   9.787  -3.438
   70    H3*    U   7           H3*        U   7   0.815   7.590  -2.671
   71    H2*    U   7           H2*        U   7   2.089   6.450  -4.349
   72   2HO*    U   7          2HO*        U   7   1.014   5.475  -5.718
   73    H1*    U   7           H1*        U   7   0.719   8.272  -6.439
   74    H3     U   7           H3         U   7   3.203   5.913  -9.613
   75    H5     U   7           H5         U   7   5.730   6.223  -6.252
   76    H6     U   7           H6         U   7   3.667   7.432  -5.093
   77   1H5*    C   8          1H5*        C   8  -3.559   7.589  -2.791
   78   2H5*    C   8          2H5*        C   8  -1.948   7.584  -2.146
   79    H4*    C   8           H4*        C   8  -3.147   4.905  -2.656
   80    H3*    C   8           H3*        C   8  -4.578   6.828  -1.306
   81    H2*    C   8           H2*        C   8  -3.189   7.462  -0.304
   82   2HO*    C   8          2HO*        C   8  -3.769   8.021   1.085
   83    H1*    C   8           H1*        C   8  -2.048   4.960   0.934
   84   1H4     C   8          1H4         C   8   2.585   9.166   2.481
   85   2H4     C   8          2H4         C   8   1.892  10.374   1.423
   86    H5     C   8           H5         C   8  -0.115   9.944   0.015
   87    H6     C   8           H6         C   8  -1.754   8.366  -0.564
   88   1H5*    G   9          1H5*        G   9  -6.642   4.638  -2.978
   89   2H5*    G   9          2H5*        G   9  -6.180   6.347  -2.870
   90    H4*    G   9           H4*        G   9  -9.002   5.292  -3.152
   91    H3*    G   9           H3*        G   9  -7.439   5.579  -5.244
   92    H2*    G   9           H2*        G   9  -6.732   7.789  -4.492
   93   2HO*    G   9          2HO*        G   9  -8.924   8.278  -6.273
   94    H1*    G   9           H1*        G   9  -9.753   8.289  -4.120
   95    H8     G   9           H8         G   9  -6.891   8.190  -1.819
   96    H1     G   9           H1         G   9  -8.681  14.265  -2.785
   97   1H2     G   9          1H2         G   9 -10.244  14.303  -4.391
   98   2H2     G   9          2H2         G   9 -10.803  12.846  -5.182
   99   1H5*    A  10          1H5*        A  10  -9.714   3.192  -8.829
  100   2H5*    A  10          2H5*        A  10 -10.850   2.734  -7.548
  101    H4*    A  10           H4*        A  10  -9.013   0.965  -7.827
  102    H3*    A  10           H3*        A  10  -9.765   2.151  -5.352
  103    H2*    A  10           H2*        A  10  -7.761   3.129  -5.014
  104   2HO*    A  10          2HO*        A  10  -7.065   0.412  -4.740
  105    H1*    A  10           H1*        A  10  -6.366   0.937  -6.690
  106    H8     A  10           H8         A  10  -5.610   3.141  -4.189
  107   1H6     A  10          1H6         A  10  -0.941   5.671  -7.356
  108   2H6     A  10          2H6         A  10  -1.655   5.478  -5.772
  109    H2     A  10           H2         A  10  -3.538   3.433 -10.223
  110   1H5*    U  11          1H5*        U  11 -10.925  -3.569  -5.384
  111   2H5*    U  11          2H5*        U  11 -11.742  -2.860  -3.978
  112    H4*    U  11           H4*        U  11  -9.846  -3.509  -2.521
  113    H3*    U  11           H3*        U  11  -8.695  -4.916  -4.993
  114    H2*    U  11           H2*        U  11  -7.767  -6.483  -3.573
  115   2HO*    U  11          2HO*        U  11  -8.117  -6.445  -1.400
  116    H1*    U  11           H1*        U  11 -10.085  -6.856  -2.337
  117    H3     U  11           H3         U  11 -11.454  -7.890  -7.256
  118    H5     U  11           H5         U  11  -8.891 -10.411  -5.064
  119    H6     U  11           H6         U  11  -8.762  -8.679  -3.352
  120   1H5*   CH  12          1H5*       CH  12  -7.631  -0.728  -6.663
  121   2H5*   CH  12          2H5*       CH  12  -8.813  -1.676  -7.568
  122    H4*   CH  12           H4*       CH  12  -6.625  -1.070  -8.736
  123    H3*   CH  12           H3*       CH  12  -8.035  -3.324  -9.287
  124    H2*   CH  12           H2*       CH  12  -7.092  -4.512  -7.459
  125   2HO*   CH  12          2HO*       CH  12  -5.775  -6.131  -8.410
  126    H1*   CH  12           H1*       CH  12  -4.395  -3.407  -8.527
  127    HN3   CH  12           HN3       CH  12  -1.518  -4.538  -5.190
  128   1H4    CH  12          1H4        CH  12  -1.569  -5.798  -3.285
  129   2H4    CH  12          2H4        CH  12  -3.061  -6.483  -2.683
  130    H5    CH  12           H5        CH  12  -5.243  -6.149  -3.878
  131    H6    CH  12           H6        CH  12  -6.267  -5.110  -5.767
  132   1H5*    C  13          1H5*        C  13  -5.602   0.894 -11.926
  133   2H5*    C  13          2H5*        C  13  -5.028  -0.210 -13.194
  134    H4*    C  13           H4*        C  13  -3.490   1.472 -12.580
  135    H3*    C  13           H3*        C  13  -2.708  -1.240 -12.672
  136    H2*    C  13           H2*        C  13  -2.572  -1.221 -10.526
  137   2HO*    C  13          2HO*        C  13  -0.848  -1.788 -10.061
  138    H1*    C  13           H1*        C  13  -1.024   1.417 -10.408
  139   1H4     C  13          1H4         C  13  -2.457  -0.380  -4.287
  140   2H4     C  13          2H4         C  13  -4.079  -0.767  -4.816
  141    H5     C  13           H5         C  13  -4.804  -0.683  -7.130
  142    H6     C  13           H6         C  13  -4.054   0.007  -9.494
  143   1H5*    A  14          1H5*        A  14   1.203   1.770 -12.604
  144   2H5*    A  14          2H5*        A  14   2.267   1.015 -13.807
  145    H4*    A  14           H4*        A  14   3.541   1.761 -11.853
  146    H3*    A  14           H3*        A  14   3.606  -1.057 -12.722
  147    H2*    A  14           H2*        A  14   2.875  -1.773 -11.003
  148   2HO*    A  14          2HO*        A  14   4.282  -2.276  -9.550
  149    H1*    A  14           H1*        A  14   4.175   0.321  -9.179
  150    H8     A  14           H8         A  14   1.061  -1.574 -10.055
  151   1H6     A  14          1H6         A  14   0.557  -3.490  -4.304
  152   2H6     A  14          2H6         A  14  -0.095  -3.466  -5.915
  153    H2     A  14           H2         A  14   4.366  -0.931  -4.648
  154   1H5*    C  15          1H5*        C  15   7.982  -0.526 -10.824
  155   2H5*    C  15          2H5*        C  15   8.892  -1.769 -11.703
  156    H4*    C  15           H4*        C  15   8.942  -2.188  -9.275
  157    H3*    C  15           H3*        C  15   7.255  -4.280 -10.765
  158    H2*    C  15           H2*        C  15   6.918  -5.250  -9.004
  159   2HO*    C  15          2HO*        C  15   7.937  -5.725  -7.738
  160    H1*    C  15           H1*        C  15   7.317  -3.071  -7.125
  161   1H4     C  15          1H4         C  15   1.270  -5.373  -6.587
  162   2H4     C  15          2H4         C  15   1.336  -5.405  -8.323
  163    H5     C  15           H5         C  15   2.888  -4.772  -9.670
  164    H6     C  15           H6         C  15   5.280  -3.862  -9.895
  165   1H5*    A  16          1H5*        A  16  11.207  -7.708  -9.334
  166   2H5*    A  16          2H5*        A  16   9.773  -7.114 -10.198
  167    H4*    A  16           H4*        A  16   9.831  -7.885  -7.242
  168    H3*    A  16           H3*        A  16   8.997  -9.333  -9.754
  169    H2*    A  16           H2*        A  16   7.058  -9.164  -9.415
  170   2HO*    A  16          2HO*        A  16   5.983 -10.113  -7.863
  171    H1*    A  16           H1*        A  16   7.173  -8.155  -6.508
  172    H8     A  16           H8         A  16   6.069  -7.065  -9.693
  173   1H6     A  16          1H6         A  16   0.368  -8.038  -7.264
  174   2H6     A  16          2H6         A  16   1.199  -7.437  -8.680
  175    H2     A  16           H2         A  16   3.570  -9.429  -4.376
  176   1H5*    G  17          1H5*        G  17   8.641 -14.176  -9.492
  177   2H5*    G  17          2H5*        G  17   7.113 -13.343  -9.697
  178    H4*    G  17           H4*        G  17   8.619 -13.855  -7.107
  179    H3*    G  17           H3*        G  17   6.782 -15.297  -8.475
  180    H2*    G  17           H2*        G  17   5.312 -14.110  -8.597
  181   2HO*    G  17          2HO*        G  17   3.464 -14.286  -7.486
  182    H1*    G  17           H1*        G  17   5.357 -13.091  -5.700
  183    H8     G  17           H8         G  17   5.886 -11.974  -9.069
  184    H1     G  17           H1         G  17  -0.067 -11.401  -6.924
  185   1H2     G  17          1H2         G  17  -0.162 -12.435  -4.921
  186   2H2     G  17          2H2         G  17   1.294 -13.064  -4.191
  187    H3T    G  17           H3T        G  17   6.950 -15.127  -5.569
  Start of MODEL    7
    1   1H5*    C   1          1H5*        C   1  -7.809  -9.356  -4.636
    2   2H5*    C   1          2H5*        C   1  -8.682 -10.797  -5.187
    3    H4*    C   1           H4*        C   1  -6.802 -12.200  -4.467
    4    H3*    C   1           H3*        C   1  -5.601  -9.712  -3.267
    5    H2*    C   1           H2*        C   1  -4.586  -9.284  -5.018
    6   2HO*    C   1          2HO*        C   1  -2.791 -10.113  -5.172
    7    H1*    C   1           H1*        C   1  -4.362 -12.162  -5.447
    8   1H4     C   1          1H4         C   1  -0.431  -9.663  -9.967
    9   2H4     C   1          2H4         C   1  -1.626  -8.415 -10.219
   10    H5     C   1           H5         C   1  -3.343  -8.210  -9.123
   11    H6     C   1           H6         C   1  -4.965  -9.132  -7.219
   12    H5T    C   1           H5T        C   1  -9.272 -10.103  -3.094
   13   1H5*    U   2          1H5*        U   2  -3.462 -13.646  -0.849
   14   2H5*    U   2          2H5*        U   2  -3.595 -13.203   0.863
   15    H4*    U   2           H4*        U   2  -1.384 -12.661   0.154
   16    H3*    U   2           H3*        U   2  -3.203 -10.681   1.116
   17    H2*    U   2           H2*        U   2  -3.050  -9.583  -0.842
   18   2HO*    U   2          2HO*        U   2  -1.802  -7.869  -0.780
   19    H1*    U   2           H1*        U   2  -0.137 -10.475  -0.918
   20    H3     U   2           H3         U   2   1.222  -8.542  -4.851
   21    H5     U   2           H5         U   2  -2.960  -7.865  -4.727
   22    H6     U   2           H6         U   2  -3.057  -9.126  -2.793
   23   1H5*    G   3          1H5*        G   3   1.455 -10.542   2.703
   24   2H5*    G   3          2H5*        G   3   1.584  -9.376   4.036
   25    H4*    G   3           H4*        G   3   3.452  -9.126   2.440
   26    H3*    G   3           H3*        G   3   1.402  -6.815   2.611
   27    H2*    G   3           H2*        G   3   1.581  -6.208   0.923
   28   2HO*    G   3          2HO*        G   3   3.123  -5.473   0.006
   29    H1*    G   3           H1*        G   3   3.906  -7.836  -0.081
   30    H8     G   3           H8         G   3   0.389  -7.671  -0.185
   31    H1     G   3           H1         G   3   2.954  -4.983  -5.237
   32   1H2     G   3          1H2         G   3   4.984  -4.834  -5.077
   33   2H2     G   3          2H2         G   3   5.885  -5.355  -3.647
   34   1H5*    U   4          1H5*        U   4   7.307  -5.596   1.478
   35   2H5*    U   4          2H5*        U   4   7.143  -5.353   3.222
   36    H4*    U   4           H4*        U   4   6.780  -3.255   1.873
   37    H3*    U   4           H3*        U   4   4.648  -4.370   3.653
   38    H2*    U   4           H2*        U   4   3.152  -3.873   2.521
   39   2HO*    U   4          2HO*        U   4   2.311  -1.884   2.259
   40    H1*    U   4           H1*        U   4   4.734  -2.084   0.598
   41    H3     U   4           H3         U   4   2.244  -2.558  -3.147
   42    H5     U   4           H5         U   4  -0.005  -4.483  -0.037
   43    H6     U   4           H6         U   4   1.800  -4.212   1.362
   44   1H5*    G   5          1H5*        G   5   6.163   1.359   2.456
   45   2H5*    G   5          2H5*        G   5   4.508   0.842   2.074
   46    H4*    G   5           H4*        G   5   6.894   0.471   0.282
   47    H3*    G   5           H3*        G   5   4.762   2.464   0.482
   48    H2*    G   5           H2*        G   5   3.708   2.545  -1.129
   49   2HO*    G   5          2HO*        G   5   4.411   1.700  -3.068
   50    H1*    G   5           H1*        G   5   4.852   0.159  -2.427
   51    H8     G   5           H8         G   5   3.292   0.036   0.368
   52    H1     G   5           H1         G   5  -0.821   0.286  -4.446
   53   1H2     G   5          1H2         G   5   0.491   0.926  -6.229
   54   2H2     G   5          2H2         G   5   2.192   1.271  -6.014
   55   1HM5  5MU   6          1HM5      5MU   6   8.304  -0.651  -2.278
   56   2HM5  5MU   6          2HM5      5MU   6   6.764   0.213  -2.028
   57   3HM5  5MU   6          3HM5      5MU   6   8.199   0.783  -1.183
   58    H6   5MU   6           H6       5MU   6   6.917   2.629  -2.155
   59    H1*  5MU   6           H1*      5MU   6   6.444   5.105  -4.511
   60    H2*  5MU   6           H2*      5MU   6   5.659   3.709  -2.606
   61    H3*  5MU   6           H3*      5MU   6   6.134   4.541  -1.117
   62    H4*  5MU   6           H4*      5MU   6   7.179   7.218  -1.777
   63   1H5*  5MU   6          1H5*      5MU   6   9.216   6.243  -0.804
   64   2H5*  5MU   6          2H5*      5MU   6   7.842   5.988   0.282
   65   2HO*  5MU   6          2HO*      5MU   6   4.735   3.531  -3.781
   66    H3   5MU   6           H3       5MU   6   9.571   1.857  -6.090
   67   1H5*    U   7          1H5*        U   7   2.978   8.275  -4.735
   68   2H5*    U   7          2H5*        U   7   2.026   8.190  -3.253
   69    H4*    U   7           H4*        U   7   0.733   7.596  -4.998
   70    H3*    U   7           H3*        U   7   0.924   5.854  -2.901
   71    H2*    U   7           H2*        U   7   2.634   4.863  -4.129
   72   2HO*    U   7          2HO*        U   7   2.355   2.962  -4.451
   73    H1*    U   7           H1*        U   7   0.656   4.421  -6.467
   74    H3     U   7           H3         U   7   4.226   2.449  -8.749
   75    H5     U   7           H5         U   7   6.004   5.396  -6.350
   76    H6     U   7           H6         U   7   3.562   5.896  -5.471
   77   1H5*    C   8          1H5*        C   8  -4.106   6.316  -3.297
   78   2H5*    C   8          2H5*        C   8  -2.648   5.897  -2.492
   79    H4*    C   8           H4*        C   8  -4.993   3.969  -2.594
   80    H3*    C   8           H3*        C   8  -5.129   6.512  -1.533
   81    H2*    C   8           H2*        C   8  -3.541   6.439  -0.715
   82   2HO*    C   8          2HO*        C   8  -3.805   7.488   0.466
   83    H1*    C   8           H1*        C   8  -3.617   3.903   0.883
   84   1H4     C   8          1H4         C   8   2.595   5.223   1.676
   85   2H4     C   8          2H4         C   8   2.459   6.664   0.694
   86    H5     C   8           H5         C   8   0.359   7.291  -0.493
   87    H6     C   8           H6         C   8  -1.879   6.656  -0.931
   88   1H5*    G   9          1H5*        G   9  -6.633   4.543  -4.081
   89   2H5*    G   9          2H5*        G   9  -6.506   6.174  -3.406
   90    H4*    G   9           H4*        G   9  -8.897   5.195  -5.013
   91    H3*    G   9           H3*        G   9  -6.604   5.648  -6.231
   92    H2*    G   9           H2*        G   9  -6.319   7.763  -5.056
   93   2HO*    G   9          2HO*        G   9  -6.618   9.385  -6.671
   94    H1*    G   9           H1*        G   9  -9.233   8.259  -5.931
   95    H8     G   9           H8         G   9  -7.612   7.973  -2.695
   96    H1     G   9           H1         G   9  -8.794  14.141  -3.956
   97   1H2     G   9          1H2         G   9  -9.531  14.302  -6.065
   98   2H2     G   9          2H2         G   9  -9.707  12.905  -7.102
   99   1H5*    A  10          1H5*        A  10 -10.309   2.870  -8.735
  100   2H5*    A  10          2H5*        A  10 -11.174   2.694  -7.202
  101    H4*    A  10           H4*        A  10  -9.701   0.667  -7.630
  102    H3*    A  10           H3*        A  10  -9.837   2.034  -5.239
  103    H2*    A  10           H2*        A  10  -7.754   2.939  -5.380
  104   2HO*    A  10          2HO*        A  10  -7.184   0.220  -4.938
  105    H1*    A  10           H1*        A  10  -6.737   0.465  -6.868
  106    H8     A  10           H8         A  10  -5.489   2.885  -5.000
  107   1H6     A  10          1H6         A  10  -1.631   5.022  -9.352
  108   2H6     A  10          2H6         A  10  -1.978   5.008  -7.637
  109    H2     A  10           H2         A  10  -4.764   2.504 -11.331
  110   1H5*    U  11          1H5*        U  11 -11.363  -3.996  -4.555
  111   2H5*    U  11          2H5*        U  11 -11.993  -2.617  -3.654
  112    H4*    U  11           H4*        U  11  -9.952  -2.558  -2.252
  113    H3*    U  11           H3*        U  11  -9.107  -5.155  -3.704
  114    H2*    U  11           H2*        U  11  -8.182  -5.858  -1.716
  115   2HO*    U  11          2HO*        U  11  -8.291  -4.629   0.129
  116    H1*    U  11           H1*        U  11 -10.353  -5.246  -0.340
  117    H3     U  11           H3         U  11 -12.436  -8.627  -3.690
  118    H5     U  11           H5         U  11  -9.706  -9.807  -0.706
  119    H6     U  11           H6         U  11  -9.254  -7.460  -0.288
  120   1H5*   CH  12          1H5*       CH  12  -7.879  -1.104  -6.528
  121   2H5*   CH  12          2H5*       CH  12  -8.960  -2.221  -7.351
  122    H4*   CH  12           H4*       CH  12  -6.672  -1.747  -8.450
  123    H3*   CH  12           H3*       CH  12  -8.016  -4.056  -8.815
  124    H2*   CH  12           H2*       CH  12  -7.357  -4.890  -6.642
  125   2HO*   CH  12          2HO*       CH  12  -6.032  -6.707  -7.130
  126    H1*   CH  12           H1*       CH  12  -4.539  -4.120  -7.637
  127    HN3   CH  12           HN3       CH  12  -1.887  -4.882  -4.092
  128   1H4    CH  12          1H4        CH  12  -2.072  -5.856  -2.031
  129   2H4    CH  12          2H4        CH  12  -3.620  -6.365  -1.396
  130    H5    CH  12           H5        CH  12  -5.730  -6.065  -2.684
  131    H6    CH  12           H6        CH  12  -6.664  -5.243  -4.742
  132   1H5*    C  13          1H5*        C  13  -3.285  -3.170 -10.678
  133   2H5*    C  13          2H5*        C  13  -3.634  -2.410  -9.131
  134    H4*    C  13           H4*        C  13  -2.636  -1.101 -11.664
  135    H3*    C  13           H3*        C  13  -1.341  -1.852  -9.032
  136    H2*    C  13           H2*        C  13  -0.109   0.273  -8.868
  137   2HO*    C  13          2HO*        C  13  -1.165   0.246 -11.296
  138    H1*    C  13           H1*        C  13  -2.053   1.860  -9.384
  139   1H4     C  13          1H4         C  13  -2.855  -0.539  -3.421
  140   2H4     C  13          2H4         C  13  -4.347  -1.245  -4.009
  141    H5     C  13           H5         C  13  -4.927  -1.308  -6.431
  142    H6     C  13           H6         C  13  -4.052  -0.411  -8.762
  143   1H5*    A  14          1H5*        A  14   0.895   1.344 -12.096
  144   2H5*    A  14          2H5*        A  14   1.929   0.793 -13.438
  145    H4*    A  14           H4*        A  14   3.273   2.121 -11.931
  146    H3*    A  14           H3*        A  14   3.816  -0.503 -12.653
  147    H2*    A  14           H2*        A  14   3.089  -1.258 -10.961
  148   2HO*    A  14          2HO*        A  14   4.289  -2.521 -10.552
  149    H1*    A  14           H1*        A  14   4.622   0.467  -8.986
  150    H8     A  14           H8         A  14   1.299  -1.161  -9.983
  151   1H6     A  14          1H6         A  14   0.799  -2.984  -4.120
  152   2H6     A  14          2H6         A  14   0.124  -3.053  -5.725
  153    H2     A  14           H2         A  14   4.626  -0.611  -4.503
  154   1H5*    C  15          1H5*        C  15   8.347  -0.688 -11.670
  155   2H5*    C  15          2H5*        C  15   6.714  -1.246 -11.259
  156    H4*    C  15           H4*        C  15   9.016  -0.890  -9.288
  157    H3*    C  15           H3*        C  15   7.526  -3.310 -10.476
  158    H2*    C  15           H2*        C  15   7.256  -4.246  -8.784
  159   2HO*    C  15          2HO*        C  15   8.276  -4.834  -7.595
  160    H1*    C  15           H1*        C  15   7.652  -2.153  -6.788
  161   1H4     C  15          1H4         C  15   1.684  -4.874  -6.408
  162   2H4     C  15          2H4         C  15   1.789  -4.709  -8.142
  163    H5     C  15           H5         C  15   3.247  -3.892  -9.355
  164    H6     C  15           H6         C  15   5.546  -2.880  -9.543
  165   1H5*    A  16          1H5*        A  16  11.381  -6.578  -9.750
  166   2H5*    A  16          2H5*        A  16   9.876  -5.831 -10.327
  167    H4*    A  16           H4*        A  16  10.234  -7.163  -7.598
  168    H3*    A  16           H3*        A  16   9.093  -8.071 -10.237
  169    H2*    A  16           H2*        A  16   7.178  -8.118  -9.567
  170   2HO*    A  16          2HO*        A  16   6.438  -9.272  -7.876
  171    H1*    A  16           H1*        A  16   7.674  -7.518  -6.582
  172    H8     A  16           H8         A  16   6.181  -6.035  -9.409
  173   1H6     A  16          1H6         A  16   0.805  -7.357  -6.539
  174   2H6     A  16          2H6         A  16   1.512  -6.578  -7.934
  175    H2     A  16           H2         A  16   4.215  -9.046  -4.160
  176   1H5*    G  17          1H5*        G  17   9.249 -11.962  -7.445
  177   2H5*    G  17          2H5*        G  17   9.307 -13.387  -8.503
  178    H4*    G  17           H4*        G  17   7.358 -13.279  -6.826
  179    H3*    G  17           H3*        G  17   6.759 -13.456  -9.726
  180    H2*    G  17           H2*        G  17   5.139 -12.462  -9.563
  181   2HO*    G  17          2HO*        G  17   3.145 -12.824  -8.776
  182    H1*    G  17           H1*        G  17   4.999 -12.482  -6.496
  183    H8     G  17           H8         G  17   5.850 -10.361  -9.160
  184    H1     G  17           H1         G  17  -0.278  -9.946  -7.582
  185   1H2     G  17          1H2         G  17  -0.703 -11.543  -6.060
  186   2H2     G  17          2H2         G  17   0.597 -12.524  -5.427
  187    H3T    G  17           H3T        G  17   5.919 -15.545  -9.007
  Start of MODEL    8
    1   1H5*    C   1          1H5*        C   1  -7.610 -11.279  -4.077
    2   2H5*    C   1          2H5*        C   1  -8.099 -12.985  -4.069
    3    H4*    C   1           H4*        C   1  -5.831 -13.646  -3.370
    4    H3*    C   1           H3*        C   1  -5.360 -10.611  -3.186
    5    H2*    C   1           H2*        C   1  -4.264 -10.591  -4.836
    6   2HO*    C   1          2HO*        C   1  -2.430 -11.276  -4.919
    7    H1*    C   1           H1*        C   1  -3.745 -13.478  -4.698
    8   1H4     C   1          1H4         C   1  -0.305 -11.172  -9.699
    9   2H4     C   1          2H4         C   1  -1.662 -10.148 -10.090
   10    H5     C   1           H5         C   1  -3.409 -10.032  -8.974
   11    H6     C   1           H6         C   1  -4.840 -10.868  -6.908
   12    H5T    C   1           H5T        C   1  -7.552 -12.997  -1.815
   13   1H5*    U   2          1H5*        U   2  -1.310 -14.646  -0.800
   14   2H5*    U   2          2H5*        U   2  -2.070 -14.191   0.726
   15    H4*    U   2           H4*        U   2  -0.230 -12.738  -0.006
   16    H3*    U   2           H3*        U   2  -2.677 -11.649   0.917
   17    H2*    U   2           H2*        U   2  -2.980 -10.639  -1.179
   18   2HO*    U   2          2HO*        U   2  -2.298  -8.476  -1.094
   19    H1*    U   2           H1*        U   2   0.058 -10.420  -1.130
   20    H3     U   2           H3         U   2   1.100  -8.905  -5.231
   21    H5     U   2           H5         U   2  -3.140  -8.562  -4.996
   22    H6     U   2           H6         U   2  -3.039  -9.703  -2.996
   23   1H5*    G   3          1H5*        G   3   1.856 -11.248   2.817
   24   2H5*    G   3          2H5*        G   3   2.232 -10.105   4.109
   25    H4*    G   3           H4*        G   3   3.478  -9.486   2.196
   26    H3*    G   3           H3*        G   3   1.154  -7.491   2.555
   27    H2*    G   3           H2*        G   3   1.388  -6.753   0.907
   28   2HO*    G   3          2HO*        G   3   2.923  -6.060  -0.054
   29    H1*    G   3           H1*        G   3   3.584  -8.418  -0.253
   30    H8     G   3           H8         G   3   0.118  -8.192  -0.244
   31    H1     G   3           H1         G   3   2.700  -5.573  -5.334
   32   1H2     G   3          1H2         G   3   4.729  -5.411  -5.189
   33   2H2     G   3          2H2         G   3   5.648  -5.952  -3.771
   34   1H5*    U   4          1H5*        U   4   7.045  -5.975   1.946
   35   2H5*    U   4          2H5*        U   4   6.723  -5.634   3.650
   36    H4*    U   4           H4*        U   4   6.485  -3.658   2.081
   37    H3*    U   4           H3*        U   4   4.299  -4.495   3.917
   38    H2*    U   4           H2*        U   4   2.847  -4.334   2.635
   39   2HO*    U   4          2HO*        U   4   1.912  -2.392   2.016
   40    H1*    U   4           H1*        U   4   4.437  -2.645   0.643
   41    H3     U   4           H3         U   4   2.074  -3.238  -3.087
   42    H5     U   4           H5         U   4  -0.242  -5.118  -0.015
   43    H6     U   4           H6         U   4   1.575  -4.822   1.433
   44   1H5*    G   5          1H5*        G   5   6.389  -1.388   1.934
   45   2H5*    G   5          2H5*        G   5   6.620   0.297   2.427
   46    H4*    G   5           H4*        G   5   6.676  -0.181   0.031
   47    H3*    G   5           H3*        G   5   4.397   1.507   0.881
   48    H2*    G   5           H2*        G   5   3.333   1.803  -0.735
   49   2HO*    G   5          2HO*        G   5   4.009   1.217  -2.781
   50    H1*    G   5           H1*        G   5   4.622  -0.349  -2.306
   51    H8     G   5           H8         G   5   3.109  -0.780   0.477
   52    H1     G   5           H1         G   5  -1.096  -0.232  -4.245
   53   1H2     G   5          1H2         G   5   0.107   0.540  -5.958
   54   2H2     G   5          2H2         G   5   1.812   0.892  -5.802
   55   1HM5  5MU   6          1HM5      5MU   6   6.579   0.017  -2.015
   56   2HM5  5MU   6          2HM5      5MU   6   7.937   0.646  -1.070
   57   3HM5  5MU   6          3HM5      5MU   6   8.210  -0.627  -2.322
   58    H6   5MU   6           H6       5MU   6   6.322   2.340  -1.845
   59    H1*  5MU   6           H1*      5MU   6   5.533   5.000  -3.911
   60    H2*  5MU   6           H2*      5MU   6   4.889   3.198  -2.282
   61    H3*  5MU   6           H3*      5MU   6   5.192   3.873  -0.659
   62    H4*  5MU   6           H4*      5MU   6   5.486   6.808  -0.942
   63   1H5*  5MU   6          1H5*      5MU   6   7.602   6.305   0.178
   64   2H5*  5MU   6          2H5*      5MU   6   6.314   5.481   1.074
   65   2HO*  5MU   6          2HO*      5MU   6   4.085   2.987  -3.524
   66    H3   5MU   6           H3       5MU   6   9.274   2.650  -5.627
   67   1H5*    U   7          1H5*        U   7   4.074   9.284  -0.402
   68   2H5*    U   7          2H5*        U   7   2.421   8.717  -0.145
   69    H4*    U   7           H4*        U   7   2.569  10.679  -1.395
   70    H3*    U   7           H3*        U   7   0.948   8.633  -2.165
   71    H2*    U   7           H2*        U   7   2.793   7.875  -3.444
   72   2HO*    U   7          2HO*        U   7   2.508   7.661  -5.353
   73    H1*    U   7           H1*        U   7   2.961  10.557  -4.922
   74    H3     U   7           H3         U   7   6.762   8.865  -7.016
   75    H5     U   7           H5         U   7   6.778   7.048  -3.208
   76    H6     U   7           H6         U   7   4.536   8.375  -2.791
   77   1H5*    C   8          1H5*        C   8  -2.725  10.221  -2.519
   78   2H5*    C   8          2H5*        C   8  -1.537   9.196  -1.787
   79    H4*    C   8           H4*        C   8  -3.724   7.931  -3.433
   80    H3*    C   8           H3*        C   8  -4.272   9.698  -1.399
   81    H2*    C   8           H2*        C   8  -3.045   9.104  -0.235
   82   2HO*    C   8          2HO*        C   8  -3.705   9.422   1.207
   83    H1*    C   8           H1*        C   8  -3.575   6.119  -0.176
   84   1H4     C   8          1H4         C   8   1.880   6.185   3.187
   85   2H4     C   8          2H4         C   8   2.102   7.894   2.877
   86    H5     C   8           H5         C   8   0.558   9.210   1.414
   87    H6     C   8           H6         C   8  -1.379   9.097   0.063
   88   1H5*    G   9          1H5*        G   9  -5.347   4.766  -4.208
   89   2H5*    G   9          2H5*        G   9  -5.089   6.508  -4.281
   90    H4*    G   9           H4*        G   9  -7.835   5.232  -3.888
   91    H3*    G   9           H3*        G   9  -6.592   4.978  -6.213
   92    H2*    G   9           H2*        G   9  -6.124   7.344  -6.311
   93   2HO*    G   9          2HO*        G   9  -8.630   7.187  -7.673
   94    H1*    G   9           H1*        G   9  -9.061   7.732  -5.498
   95    H8     G   9           H8         G   9  -5.897   8.531  -3.838
   96    H1     G   9           H1         G   9  -8.317  13.829  -6.496
   97   1H2     G   9          1H2         G   9 -10.091  13.258  -7.739
   98   2H2     G   9          2H2         G   9 -10.633  11.601  -7.886
   99   1H5*    A  10          1H5*        A  10 -10.789   2.728  -8.880
  100   2H5*    A  10          2H5*        A  10 -11.716   2.128  -7.494
  101    H4*    A  10           H4*        A  10 -10.034   0.400  -8.102
  102    H3*    A  10           H3*        A  10 -10.173   1.496  -5.481
  103    H2*    A  10           H2*        A  10  -8.163   2.445  -5.569
  104   2HO*    A  10          2HO*        A  10  -7.653  -0.325  -5.386
  105    H1*    A  10           H1*        A  10  -7.184   0.230  -7.434
  106    H8     A  10           H8         A  10  -5.749   2.123  -5.205
  107   1H6     A  10          1H6         A  10  -1.996   5.050  -9.168
  108   2H6     A  10          2H6         A  10  -2.268   4.651  -7.487
  109    H2     A  10           H2         A  10  -5.358   3.211 -11.490
  110   1H5*    U  11          1H5*        U  11 -11.194  -4.671  -4.817
  111   2H5*    U  11          2H5*        U  11 -11.650  -3.403  -3.673
  112    H4*    U  11           H4*        U  11  -9.359  -3.357  -2.767
  113    H3*    U  11           H3*        U  11  -8.702  -5.352  -4.935
  114    H2*    U  11           H2*        U  11  -8.542  -6.968  -3.640
  115   2HO*    U  11          2HO*        U  11  -6.619  -6.908  -2.220
  116    H1*    U  11           H1*        U  11  -8.354  -4.999  -1.386
  117    H3     U  11           H3         U  11 -10.536  -7.842   1.805
  118    H5     U  11           H5         U  11  -7.988 -10.117  -0.683
  119    H6     U  11           H6         U  11  -7.803  -8.249  -2.120
  120   1H5*   CH  12          1H5*       CH  12  -8.291  -1.382  -7.059
  121   2H5*   CH  12          2H5*       CH  12  -9.222  -2.623  -7.881
  122    H4*   CH  12           H4*       CH  12  -7.221  -1.570  -9.115
  123    H3*   CH  12           H3*       CH  12  -8.146  -4.042  -9.646
  124    H2*   CH  12           H2*       CH  12  -7.102  -5.001  -7.757
  125   2HO*   CH  12          2HO*       CH  12  -5.472  -6.391  -8.566
  126    H1*   CH  12           H1*       CH  12  -4.539  -3.570  -8.733
  127    HN3   CH  12           HN3       CH  12  -1.589  -4.424  -5.482
  128   1H4    CH  12          1H4        CH  12  -1.497  -5.653  -3.563
  129   2H4    CH  12          2H4        CH  12  -2.916  -6.451  -2.921
  130    H5    CH  12           H5        CH  12  -5.125  -6.316  -4.057
  131    H6    CH  12           H6        CH  12  -6.290  -5.371  -5.964
  132   1H5*    C  13          1H5*        C  13  -5.329  -1.425 -10.198
  133   2H5*    C  13          2H5*        C  13  -6.197   0.011 -10.765
  134    H4*    C  13           H4*        C  13  -4.300   0.724 -11.891
  135    H3*    C  13           H3*        C  13  -3.251  -1.818 -11.863
  136    H2*    C  13           H2*        C  13  -2.771  -1.739  -9.832
  137   2HO*    C  13          2HO*        C  13  -0.969  -2.096  -9.587
  138    H1*    C  13           H1*        C  13  -1.461   1.021  -9.807
  139   1H4     C  13          1H4         C  13  -2.595  -1.026  -3.669
  140   2H4     C  13          2H4         C  13  -4.191  -1.515  -4.187
  141    H5     C  13           H5         C  13  -4.967  -1.437  -6.513
  142    H6     C  13           H6         C  13  -4.324  -0.653  -8.795
  143   1H5*    A  14          1H5*        A  14   1.296   0.441 -13.412
  144   2H5*    A  14          2H5*        A  14   0.750  -0.758 -12.227
  145    H4*    A  14           H4*        A  14   2.435   1.698 -11.703
  146    H3*    A  14           H3*        A  14   3.161  -0.972 -12.383
  147    H2*    A  14           H2*        A  14   2.644  -1.775 -10.570
  148   2HO*    A  14          2HO*        A  14   4.088  -2.003  -9.159
  149    H1*    A  14           H1*        A  14   3.650   0.509  -8.779
  150    H8     A  14           H8         A  14   0.759  -1.604  -9.618
  151   1H6     A  14          1H6         A  14   0.643  -3.768  -3.976
  152   2H6     A  14          2H6         A  14  -0.087  -3.667  -5.551
  153    H2     A  14           H2         A  14   4.296  -0.974  -4.382
  154   1H5*    C  15          1H5*        C  15   7.610  -0.018 -10.641
  155   2H5*    C  15          2H5*        C  15   8.403  -1.196 -11.704
  156    H4*    C  15           H4*        C  15   8.820  -1.785  -9.383
  157    H3*    C  15           H3*        C  15   6.881  -3.770 -10.727
  158    H2*    C  15           H2*        C  15   6.969  -4.907  -8.900
  159   2HO*    C  15          2HO*        C  15   8.443  -5.393  -8.383
  160    H1*    C  15           H1*        C  15   7.347  -2.860  -6.957
  161   1H4     C  15          1H4         C  15   1.377  -5.391  -6.443
  162   2H4     C  15          2H4         C  15   1.452  -5.325  -8.179
  163    H5     C  15           H5         C  15   2.914  -4.585  -9.469
  164    H6     C  15           H6         C  15   5.236  -3.592  -9.721
  165   1H5*    A  16          1H5*        A  16  10.631  -5.553  -8.725
  166   2H5*    A  16          2H5*        A  16  11.487  -7.018  -9.216
  167    H4*    A  16           H4*        A  16   9.954  -7.609  -7.491
  168    H3*    A  16           H3*        A  16   9.136  -8.587 -10.238
  169    H2*    A  16           H2*        A  16   7.193  -8.702  -9.727
  170   2HO*    A  16          2HO*        A  16   6.416  -9.794  -7.988
  171    H1*    A  16           H1*        A  16   7.447  -7.981  -6.741
  172    H8     A  16           H8         A  16   6.069  -6.688  -9.745
  173   1H6     A  16          1H6         A  16   0.609  -7.974  -7.006
  174   2H6     A  16          2H6         A  16   1.338  -7.256  -8.425
  175    H2     A  16           H2         A  16   3.979  -9.406  -4.397
  176   1H5*    G  17          1H5*        G  17   9.610 -12.276  -7.260
  177   2H5*    G  17          2H5*        G  17   9.757 -13.796  -8.162
  178    H4*    G  17           H4*        G  17   7.802 -13.614  -6.469
  179    H3*    G  17           H3*        G  17   7.215 -14.168  -9.329
  180    H2*    G  17           H2*        G  17   5.505 -13.323  -9.246
  181   2HO*    G  17          2HO*        G  17   3.584 -13.762  -8.343
  182    H1*    G  17           H1*        G  17   5.423 -12.959  -6.197
  183    H8     G  17           H8         G  17   6.037 -11.119  -9.122
  184    H1     G  17           H1         G  17  -0.065 -11.084  -7.359
  185   1H2     G  17          1H2         G  17  -0.260 -12.508  -5.636
  186   2H2     G  17          2H2         G  17   1.152 -13.275  -4.953
  187    H3T    G  17           H3T        G  17   6.559 -16.232  -8.379