*HEADER    DNA                                     20-NOV-02   1N8C              
*TITLE     SOLUTION STRUCTURE OF A CIS-OPENED (10R)-N6-DEOXYADENOSINE            
*TITLE    2 ADDUCT OF (9S,10R)-(9,10)-EPOXY-7,8,9,10-                            
*TITLE    3 TETRAHYDROBENZO[A]PYRENE IN A DNA DUPLEX                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*CP*GP*GP*TP*CP*AP*CP*GP*AP*GP*G)-3';                 
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: 5'-D(*CP*CP*TP*CP*GP*TP*GP*AP*CP*CP*G)-3';                 
*COMPND   7 CHAIN: B;                                                            
*COMPND   8 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 MOL_ID: 2;                                                           
*SOURCE   4 SYNTHETIC: YES                                                       
*KEYWDS    BENZO[A]PYRENE, 7,8,9,10-TETRAHYDROBENZO[A]PYRENE                     
*EXPDTA    NMR, 11 STRUCTURES                                                    
*AUTHOR    D.E.VOLK, V.THIVIYANATHAN, J.S.RICE, B.A.LUXON, J.H.SHAH,             
*AUTHOR   2 H.YAGI, J.M.SAYER, H.J.C.YEH, D.M.JERINA, D.G.GORENSTEIN             
*REVDAT   1   14-FEB-03 1N8C    0                                                

  SANDER RESTRAINT INPUT FILE FROM MORASS
     ******** Section Three ******** 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.150 ,
 r2     =  5.039   , r3     =  6.817  , r4    =  7.706 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.906 ,
 r2     =  3.528   , r3     =  4.774  , r4    =  5.396 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'HC25' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.112 ,
 r2     =  4.993   , r3     =  6.755  , r4    =  7.636 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.594 ,
 r2     =  3.149   , r3     =  4.261  , r4    =  4.816 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'HC21' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.908 ,
 r2     =  4.746   , r3     =  6.420  , r4    =  7.258 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.541 ,
 r2     =  2.892   , r3     =  3.796  , r4    =  4.347 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.603 ,
 r2     =  3.161   , r3     =  4.277  , r4    =  4.835 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.543 ,
 r2     =  3.088   , r3     =  4.177  , r4    =  4.722 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.744 ,
 r2     =  4.546   , r3     =  6.150  , r4    =  6.952 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.340 ,
 r2     =  4.055   , r3     =  5.487  , r4    =  6.202 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.078 ,
 r2     =  2.523   , r3     =  3.413  , r4    =  3.858 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.701 ,
 r2     =  3.279   , r3     =  4.437  , r4    =  5.015 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.540 ,
 r2     =  1.870   , r3     =  2.530  , r4    =  2.860 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.567 ,
 r2     =  4.332   , r3     =  5.860  , r4    =  6.625 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.992 ,
 r2     =  2.418   , r3     =  3.272  , r4    =  3.698 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.546 ,
 r2     =  3.091   , r3     =  4.183  , r4    =  4.728 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.636 ,
 r2     =  3.200   , r3     =  4.330  , r4    =  4.895 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.421 ,
 r2     =  2.940   , r3     =  3.978  , r4    =  4.497 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.143 ,
 r2     =  2.603   , r3     =  3.521  , r4    =  3.981 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.763 ,
 r2     =  4.570   , r3     =  6.182  , r4    =  6.989 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.714 ,
 r2     =  3.295   , r3     =  4.459  , r4    =  5.040 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.090 ,
 r2     =  3.753   , r3     =  5.077  , r4    =  5.740 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.115 ,
 r2     =  2.569   , r3     =  3.475  , r4    =  3.929 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.741 ,
 r2     =  2.114   , r3     =  2.860  , r4    =  3.233 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.704 ,
 r2     =  3.284   , r3     =  4.442  , r4    =  5.022 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.022 ,
 r2     =  2.456   , r3     =  3.322  , r4    =  3.756 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.656 ,
 r2     =  5.654   , r3     =  7.650  , r4    =  8.648 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.938 ,
 r2     =  4.267   , r3     =  5.000  , r4    =  5.456 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.497 ,
 r2     =  3.032   , r3     =  4.102  , r4    =  4.637 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.912 ,
 r2     =  3.521   , r3     =  4.441  , r4    =  5.050 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.201 ,
 r2     =  3.500   , r3     =  4.500  , r4    =  5.000 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.415 ,
 r2     =  2.932   , r3     =  3.968  , r4    =  4.485 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.356 ,
 r2     =  4.075   , r3     =  5.513  , r4    =  6.232 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.029 ,
 r2     =  2.463   , r3     =  3.333  , r4    =  3.767 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.775 ,
 r2     =  2.156   , r3     =  2.916  , r4    =  3.297 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.342 ,
 r2     =  4.058   , r3     =  5.490  , r4    =  6.206 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.907 ,
 r2     =  2.315   , r3     =  3.132  , r4    =  3.541 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.455 ,
 r2     =  1.767   , r3     =  2.391  , r4    =  2.703 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.723 ,
 r2     =  2.093   , r3     =  2.831  , r4    =  3.201 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.731 ,
 r2     =  3.316   , r3     =  4.486  , r4    =  5.071 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.400 ,
 r2     =  2.914   , r3     =  3.942  , r4    =  4.456 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.692 ,
 r2     =  2.054   , r3     =  2.780  , r4    =  3.142 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.817 ,
 r2     =  3.327   , r3     =  4.349  , r4    =  4.759 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC44' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.749 ,
 r2     =  2.124   , r3     =  2.874  , r4    =  3.249 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.624 ,
 r2     =  3.187   , r3     =  4.311  , r4    =  4.874 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.437 ,
 r2     =  2.959   , r3     =  4.303  , r4    =  4.525 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.880 ,
 r2     =  3.498   , r3     =  4.732  , r4    =  5.349 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.468 ,
 r2     =  2.997   , r3     =  4.055  , r4    =  4.584 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.074 ,
 r2     =  3.733   , r3     =  5.051  , r4    =  5.710 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.527 ,
 r2     =  1.855   , r3     =  2.509  , r4    =  2.837 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.402 ,
 r2     =  2.916   , r3     =  3.946  , r4    =  4.460 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.125 ,
 r2     =  2.581   , r3     =  3.491  , r4    =  3.947 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.339 ,
 r2     =  2.561   , r3     =  4.007  , r4    =  4.529 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.865 ,
 r2     =  4.694   , r3     =  6.350  , r4    =  7.179 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.652 ,
 r2     =  3.221   , r3     =  4.357  , r4    =  4.926 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.252 ,
 r2     =  2.734   , r3     =  3.700  , r4    =  4.182 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.516 ,
 r2     =  3.055   , r3     =  4.133  , r4    =  4.672 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.068 ,
 r2     =  3.726   , r3     =  5.040  , r4    =  5.698 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.428 ,
 r2     =  4.162   , r3     =  5.632  , r4    =  6.366 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.573 ,
 r2     =  3.125   , r3     =  4.227  , r4    =  4.779 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.041 ,
 r2     =  2.479   , r3     =  3.353  , r4    =  3.791 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.647 ,
 r2     =  2.000   , r3     =  2.706  , r4    =  3.059 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.911 ,
 r2     =  2.320   , r3     =  3.140  , r4    =  3.549 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.925 ,
 r2     =  3.551   , r3     =  4.805  , r4    =  5.431 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.780 ,
 r2     =  2.162   , r3     =  2.924  , r4    =  3.306 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.013 ,
 r2     =  3.658   , r3     =  4.949  , r4    =  5.595 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.280 ,
 r2     =  2.768   , r3     =  3.746  , r4    =  4.234 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.806 ,
 r2     =  3.407   , r3     =  4.610  , r4    =  5.211 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.003 ,
 r2     =  4.860   , r3     =  6.576  , r4    =  7.433 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.639 ,
 r2     =  3.204   , r3     =  4.335  , r4    =  4.901 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.770 ,
 r2     =  2.149   , r3     =  2.907  , r4    =  3.286 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.072 ,
 r2     =  3.730   , r3     =  5.047  , r4    =  5.705 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.146 ,
 r2     =  3.820   , r3     =  5.168  , r4    =  5.842 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'HC25' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.100 ,
 r2     =  3.764   , r3     =  5.092  , r4    =  5.756 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.721 ,
 r2     =  2.090   , r3     =  2.828  , r4    =  3.197 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.804 ,
 r2     =  3.404   , r3     =  4.606  , r4    =  5.207 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.722 ,
 r2     =  3.306   , r3     =  4.472  , r4    =  5.056 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H8  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.132 ,
 r2     =  3.804   , r3     =  5.146  , r4    =  5.817 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.658 ,
 r2     =  3.227   , r3     =  4.366  , r4    =  4.936 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.481 ,
 r2     =  3.012   , r3     =  4.076  , r4    =  4.607 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.842 ,
 r2     =  3.451   , r3     =  4.669  , r4    =  5.278 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.909 ,
 r2     =  3.533   , r3     =  4.779  , r4    =  5.403 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.365 ,
 r2     =  2.871   , r3     =  3.885  , r4    =  4.391 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.548 ,
 r2     =  3.094   , r3     =  4.186  , r4    =  4.732 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.492 ,
 r2     =  1.812   , r3     =  2.452  , r4    =  2.772 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.792 ,
 r2     =  3.390   , r3     =  4.586  , r4    =  5.184 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.086 ,
 r2     =  2.533   , r3     =  3.427  , r4    =  3.874 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.882 ,
 r2     =  4.713   , r3     =  6.377  , r4    =  7.208 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.073 ,
 r2     =  2.518   , r3     =  3.406  , r4    =  3.851 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.307 ,
 r2     =  2.802   , r3     =  4.490  , r4    =  4.785 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'HC25' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.636 ,
 r2     =  3.201   , r3     =  5.031  , r4    =  5.496 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'HC21' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.378 ,
 r2     =  2.887   , r3     =  3.907  , r4    =  4.416 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'HC21' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.697 ,
 r2     =  2.061   , r3     =  2.789  , r4    =  3.152 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.105 ,
 r2     =  3.771   , r3     =  5.101  , r4    =  5.767 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.607 ,
 r2     =  1.951   , r3     =  2.639  , r4    =  2.984 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.664 ,
 r2     =  3.235   , r3     =  4.377  , r4    =  4.948 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.711 ,
 r2     =  2.078   , r3     =  2.812  , r4    =  3.178 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.250 ,
 r2     =  3.500   , r3     =  4.400  , r4    =  4.678 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.782 ,
 r2     =  3.378   , r3     =  4.570  , r4    =  5.166 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC44' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.912 ,
 r2     =  2.321   , r3     =  3.141  , r4    =  3.550 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.570 ,
 r2     =  3.121   , r3     =  4.223  , r4    =  4.774 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.551 ,
 r2     =  3.098   , r3     =  4.192  , r4    =  4.739 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC44' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.321 ,
 r2     =  2.819   , r3     =  5.013  , r4    =  5.311 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC44' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.246 ,
 r2     =  2.727   , r3     =  5.013  , r4    =  5.311 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.202 ,
 r2     =  2.674   , r3     =  3.618  , r4    =  4.089 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.234 ,
 r2     =  2.712   , r3     =  3.670  , r4    =  4.148 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.260 ,
 r2     =  2.744   , r3     =  3.712  , r4    =  4.196 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.226 ,
 r2     =  3.918   , r3     =  5.300  , r4    =  5.992 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.022 ,
 r2     =  3.669   , r3     =  4.965  , r4    =  5.612 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.027 ,
 r2     =  3.675   , r3     =  4.973  , r4    =  5.621 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.413 ,
 r2     =  4.145   , r3     =  5.607  , r4    =  6.339 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.661 ,
 r2     =  3.231   , r3     =  4.371  , r4    =  4.941 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.259 ,
 r2     =  3.958   , r3     =  5.354  , r4    =  6.053 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.968 ,
 r2     =  3.604   , r3     =  4.876  , r4    =  5.512 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.666 ,
 r2     =  2.023   , r3     =  2.737  , r4    =  3.094 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.869 ,
 r2     =  3.483   , r3     =  4.713  , r4    =  5.327 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.279 ,
 r2     =  2.768   , r3     =  3.744  , r4    =  4.233 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.649 ,
 r2     =  3.216   , r3     =  4.352  , r4    =  4.919 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.898 ,
 r2     =  3.519   , r3     =  4.761  , r4    =  5.382 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.949 ,
 r2     =  4.796   , r3     =  6.488  , r4    =  7.335 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.382 ,
 r2     =  5.321   , r3     =  7.199  , r4    =  8.138 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'HC53' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.314 ,
 r2     =  2.809   , r3     =  4.401  , r4    =  4.797 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.786 ,
 r2     =  4.597   , r3     =  6.220  , r4    =  7.031 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.352 ,
 r2     =  4.070   , r3     =  5.506  , r4    =  6.224 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.503 ,
 r2     =  3.540   , r3     =  5.000  , r4    =  5.449 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.102 ,
 r2     =  3.767   , r3     =  5.097  , r4    =  5.762 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.282 ,
 r2     =  2.772   , r3     =  3.750  , r4    =  4.239 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.985 ,
 r2     =  3.624   , r3     =  4.904  , r4    =  5.543 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.472 ,
 r2     =  4.216   , r3     =  6.204  , r4    =  6.448 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.269 ,
 r2     =  2.755   , r3     =  3.727  , r4    =  4.213 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.938 ,
 r2     =  2.354   , r3     =  3.184  , r4    =  3.600 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.561 ,
 r2     =  4.324   , r3     =  5.850  , r4    =  6.613 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.481 ,
 r2     =  3.012   , r3     =  4.076  , r4    =  4.607 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC21' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.517 ,
 r2     =  3.057   , r3     =  4.135  , r4    =  4.675 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.228 ,
 r2     =  3.919   , r3     =  5.803  , r4    =  6.394 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.560 ,
 r2     =  3.108   , r3     =  4.206  , r4    =  4.754 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC40' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.544 ,
 r2     =  4.304   , r3     =  5.822  , r4    =  6.582 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC40' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.537 ,
 r2     =  3.081   , r3     =  5.169  , r4    =  5.412 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.639 ,
 r2     =  4.418   , r3     =  5.978  , r4    =  6.757 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.342 ,
 r2     =  2.844   , r3     =  3.848  , r4    =  4.350 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.533 ,
 r2     =  3.076   , r3     =  4.162  , r4    =  4.705 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.223 ,
 r2     =  2.700   , r3     =  3.652  , r4    =  4.129 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.956 ,
 r2     =  4.804   , r3     =  6.500  , r4    =  7.348 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.687 ,
 r2     =  3.263   , r3     =  4.415  , r4    =  4.991 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.577 ,
 r2     =  4.344   , r3     =  5.877  , r4    =  6.643 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.480 ,
 r2     =  3.012   , r3     =  5.074  , r4    =  5.506 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.482 ,
 r2     =  4.228   , r3     =  5.720  , r4    =  6.466 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.777 ,
 r2     =  3.372   , r3     =  4.562  , r4    =  5.157 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.910 ,
 r2     =  2.320   , r3     =  3.138  , r4    =  3.548 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.112 ,
 r2     =  2.564   , r3     =  3.470  , r4    =  3.922 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.607 ,
 r2     =  1.952   , r3     =  2.640  , r4    =  2.985 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.664 ,
 r2     =  3.235   , r3     =  4.377  , r4    =  4.948 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC25' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.332 ,
 r2     =  4.046   , r3     =  6.074  , r4    =  6.488 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.046 ,
 r2     =  4.914   , r3     =  6.648  , r4    =  7.515 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.752 ,
 r2     =  3.341   , r3     =  4.521  , r4    =  5.110 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.655 ,
 r2     =  4.438   , r3     =  6.004  , r4    =  6.787 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.509 ,
 r2     =  3.046   , r3     =  4.122  , r4    =  4.659 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.628 ,
 r2     =  3.191   , r3     =  4.317  , r4    =  4.880 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.340 ,
 r2     =  2.842   , r3     =  3.844  , r4    =  4.346 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.259 ,
 r2     =  3.958   , r3     =  5.354  , r4    =  6.053 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.588 ,
 r2     =  3.142   , r3     =  4.252  , r4    =  4.806 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.357 ,
 r2     =  4.076   , r3     =  5.515  , r4    =  6.234 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.716 ,
 r2     =  2.083   , r3     =  2.819  , r4    =  3.186 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.707 ,
 r2     =  2.073   , r3     =  2.805  , r4    =  3.171 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.369 ,
 r2     =  2.876   , r3     =  3.892  , r4    =  4.399 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.565 ,
 r2     =  3.115   , r3     =  4.215  , r4    =  4.764 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.653 ,
 r2     =  2.008   , r3     =  2.716  , r4    =  3.071 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.980 ,
 r2     =  2.405   , r3     =  3.253  , r4    =  3.678 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.758 ,
 r2     =  2.135   , r3     =  2.889  , r4    =  3.266 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.861 ,
 r2     =  3.674   , r3     =  5.000  , r4    =  5.313 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.785 ,
 r2     =  3.382   , r3     =  4.576  , r4    =  5.173 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.503 ,
 r2     =  1.825   , r3     =  2.469  , r4    =  2.791 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.728 ,
 r2     =  2.099   , r3     =  2.839  , r4    =  3.210 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.463 ,
 r2     =  2.990   , r3     =  4.046  , r4    =  4.573 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.104 ,
 r2     =  3.769   , r3     =  5.099  , r4    =  5.764 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.607 ,
 r2     =  3.165   , r3     =  4.283  , r4    =  4.841 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.330 ,
 r2     =  2.829   , r3     =  3.827  , r4    =  4.326 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.242 ,
 r2     =  3.558   , r3     =  4.490  , r4    =  5.006 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.710 ,
 r2     =  5.720   , r3     =  7.738  , r4    =  8.748 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.703 ,
 r2     =  2.068   , r3     =  2.798  , r4    =  3.163 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.690 ,
 r2     =  4.481   , r3     =  6.063  , r4    =  6.854 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.562 ,
 r2     =  4.325   , r3     =  5.851  , r4    =  6.614 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.775 ,
 r2     =  5.477   , r3     =  6.581  , r4    =  7.083 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.839 ,
 r2     =  3.448   , r3     =  4.664  , r4    =  5.273 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.317 ,
 r2     =  3.813   , r3     =  5.800  , r4    =  6.403 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.062 ,
 r2     =  3.719   , r3     =  5.031  , r4    =  5.687 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.176 ,
 r2     =  2.643   , r3     =  3.575  , r4    =  4.042 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.912 ,
 r2     =  2.322   , r3     =  3.142  , r4    =  3.552 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.486 ,
 r2     =  1.805   , r3     =  2.441  , r4    =  2.760 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.569 ,
 r2     =  4.334   , r3     =  5.863  , r4    =  6.628 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.416 ,
 r2     =  2.934   , r3     =  3.970  , r4    =  4.488 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.705 ,
 r2     =  3.284   , r3     =  4.443  , r4    =  5.023 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.293 ,
 r2     =  3.998   , r3     =  5.410  , r4    =  6.115 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.932 ,
 r2     =  2.346   , r3     =  3.174  , r4    =  3.588 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.115 ,
 r2     =  2.569   , r3     =  3.475  , r4    =  3.929 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.913 ,
 r2     =  2.323   , r3     =  3.143  , r4    =  3.553 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.776 ,
 r2     =  4.585   , r3     =  6.203  , r4    =  7.012 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.045 ,
 r2     =  2.483   , r3     =  3.359  , r4    =  3.797 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.027 ,
 r2     =  3.676   , r3     =  4.974  , r4    =  5.622 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.337 ,
 r2     =  2.837   , r3     =  3.839  , r4    =  4.339 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.837 ,
 r2     =  3.445   , r3     =  4.661  , r4    =  5.269 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.013 ,
 r2     =  3.659   , r3     =  4.950  , r4    =  5.596 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.104 ,
 r2     =  2.555   , r3     =  3.457  , r4    =  3.908 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.623 ,
 r2     =  4.400   , r3     =  5.952  , r4    =  6.729 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.113 ,
 r2     =  3.565   , r3     =  4.471  , r4    =  4.923 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.133 ,
 r2     =  2.590   , r3     =  3.504  , r4    =  3.961 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.251 ,
 r2     =  3.947   , r3     =  5.341  , r4    =  6.037 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.742 ,
 r2     =  3.329   , r3     =  4.505  , r4    =  5.092 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.752 ,
 r2     =  3.342   , r3     =  4.521  , r4    =  5.111 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.352 ,
 r2     =  4.071   , r3     =  5.507  , r4    =  6.226 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.143 ,
 r2     =  2.602   , r3     =  3.520  , r4    =  3.979 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.322 ,
 r2     =  2.819   , r3     =  3.815  , r4    =  4.312 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.083 ,
 r2     =  2.530   , r3     =  3.422  , r4    =  3.869 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.433 ,
 r2     =  1.740   , r3     =  2.354  , r4    =  2.661 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.828 ,
 r2     =  3.434   , r3     =  4.646  , r4    =  5.252 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.071 ,
 r2     =  2.515   , r3     =  3.402  , r4    =  3.846 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.030 ,
 r2     =  2.465   , r3     =  3.335  , r4    =  3.770 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.131 ,
 r2     =  3.802   , r3     =  5.144  , r4    =  5.815 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.007 ,
 r2     =  3.652   , r3     =  4.940  , r4    =  5.585 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.919 ,
 r2     =  3.545   , r3     =  4.796  , r4    =  5.422 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.468 ,
 r2     =  2.996   , r3     =  4.054  , r4    =  4.582 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.657 ,
 r2     =  3.227   , r3     =  4.365  , r4    =  4.935 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.210 ,
 r2     =  2.683   , r3     =  3.631  , r4    =  4.104 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.512 ,
 r2     =  3.051   , r3     =  4.127  , r4    =  4.666 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.339 ,
 r2     =  4.055   , r3     =  5.485  , r4    =  6.201 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.976 ,
 r2     =  4.828   , r3     =  6.532  , r4    =  7.384 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.283 ,
 r2     =  2.772   , r3     =  3.750  , r4    =  4.239 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.358 ,
 r2     =  2.863   , r3     =  3.873  , r4    =  4.378 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.465 ,
 r2     =  2.993   , r3     =  4.049  , r4    =  4.577 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.698 ,
 r2     =  2.062   , r3     =  2.790  , r4    =  3.154 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.931 ,
 r2     =  5.000   , r3     =  8.101  , r4    =  9.157 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.688 ,
 r2     =  3.264   , r3     =  4.416  , r4    =  4.992 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.898 ,
 r2     =  4.733   , r3     =  6.403  , r4    =  7.238 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.982 ,
 r2     =  2.407   , r3     =  3.257  , r4    =  3.682 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.589 ,
 r2     =  1.929   , r3     =  2.610  , r4    =  2.951 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.218 ,
 r2     =  2.693   , r3     =  3.643  , r4    =  4.118 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  5.535 ,
 r2     =  5.721   , r3     =  9.093  , r4    = 10.279 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.019 ,
 r2     =  3.666   , r3     =  4.960  , r4    =  5.607 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.871 ,
 r2     =  2.272   , r3     =  3.074  , r4    =  3.475 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.377 ,
 r2     =  2.887   , r3     =  3.905  , r4    =  4.415 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.416 ,
 r2     =  4.148   , r3     =  5.612  , r4    =  6.344 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.320 ,
 r2     =  2.817   , r3     =  3.811  , r4    =  4.308 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.751 ,
 r2     =  2.126   , r3     =  2.876  , r4    =  3.251 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.048 ,
 r2     =  3.087   , r3     =  3.900  , r4    =  4.204 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.556 ,
 r2     =  3.103   , r3     =  4.199  , r4    =  4.746 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.704 ,
 r2     =  2.070   , r3     =  2.800  , r4    =  3.166 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.036 ,
 r2     =  2.473   , r3     =  3.345  , r4    =  3.782 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.634 ,
 r2     =  4.412   , r3     =  5.970  , r4    =  6.748 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.522 ,
 r2     =  3.063   , r3     =  4.143  , r4    =  4.684 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.300 ,
 r2     =  2.792   , r3     =  3.778  , r4    =  4.271 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.146 ,
 r2     =  2.605   , r3     =  3.525  , r4    =  3.984 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.905 ,
 r2     =  3.528   , r3     =  4.773  , r4    =  5.395 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.158 ,
 r2     =  2.621   , r3     =  3.545  , r4    =  4.008 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.283 ,
 r2     =  2.773   , r3     =  3.751  , r4    =  4.241 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.810 ,
 r2     =  3.413   , r3     =  4.617  , r4    =  5.220 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC27' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.411 ,
 r2     =  5.356   , r3     =  7.246  , r4    =  8.191 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC27' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.677 ,
 r2     =  4.465   , r3     =  6.041  , r4    =  6.829 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.642 ,
 r2     =  3.208   , r3     =  4.340  , r4    =  4.906 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.435 ,
 r2     =  1.742   , r3     =  2.358  , r4    =  2.665 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC27' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  5.029 ,
 r2     =  6.106   , r3     =  8.262  , r4    =  9.339 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.926 ,
 r2     =  2.339   , r3     =  3.165  , r4    =  3.578 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.288 ,
 r2     =  5.207   , r3     =  7.045  , r4    =  7.964 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.161 ,
 r2     =  2.624   , r3     =  3.550  , r4    =  4.013 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.791 ,
 r2     =  3.389   , r3     =  5.285  , r4    =  5.583 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.718 ,
 r2     =  4.514   , r3     =  6.108  , r4    =  6.904 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.401 ,
 r2     =  2.916   , r3     =  3.944  , r4    =  4.459 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.850 ,
 r2     =  3.461   , r3     =  4.683  , r4    =  5.294 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.045 ,
 r2     =  3.697   , r3     =  5.403  , r4    =  5.755 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.940 ,
 r2     =  3.570   , r3     =  4.830  , r4    =  5.460 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.291 ,
 r2     =  3.996   , r3     =  5.406  , r4    =  6.111 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.984 ,
 r2     =  2.410   , r3     =  3.260  , r4    =  3.686 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.772 ,
 r2     =  3.366   , r3     =  4.554  , r4    =  5.148 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC30' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.582 ,
 r2     =  3.136   , r3     =  5.042  , r4    =  5.596 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.884 ,
 r2     =  3.088   , r3     =  4.096  , r4    =  4.500 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.927 ,
 r2     =  3.554   , r3     =  4.808  , r4    =  5.435 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.554 ,
 r2     =  3.101   , r3     =  5.095  , r4    =  5.442 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.937 ,
 r2     =  3.567   , r3     =  4.825  , r4    =  5.455 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.208 ,
 r2     =  3.896   , r3     =  5.270  , r4    =  5.958 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.381 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.387 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.495 ,
 r2     =  3.029   , r3     =  4.099  , r4    =  4.633 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.826 ,
 r2     =  2.218   , r3     =  3.000  , r4    =  3.392 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC32' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.276 ,
 r2     =  2.764   , r3     =  3.740  , r4    =  4.228 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.801 ,
 r2     =  2.187   , r3     =  2.959  , r4    =  3.345 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.316 ,
 r2     =  2.813   , r3     =  3.805  , r4    =  4.302 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.022 ,
 r2     =  2.455   , r3     =  3.321  , r4    =  3.754 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC27' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.979 ,
 r2     =  3.618   , r3     =  4.894  , r4    =  5.533 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC27' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.027 ,
 r2     =  3.676   , r3     =  4.974  , r4    =  5.622 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.050 ,
 r2     =  2.490   , r3     =  3.368  , r4    =  3.808 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.690 ,
 r2     =  4.480   , r3     =  6.062  , r4    =  6.852 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.586 ,
 r2     =  1.925   , r3     =  2.605  , r4    =  2.945 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.391 ,
 r2     =  2.903   , r3     =  3.927  , r4    =  4.439 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.353 ,
 r2     =  2.857   , r3     =  3.865  , r4    =  4.369 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC21' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.843 ,
 r2     =  3.452   , r3     =  4.670  , r4    =  5.279 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.708 ,
 r2     =  3.289   , r3     =  4.449  , r4    =  5.030 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.319 ,
 r2     =  4.030   , r3     =  5.453  , r4    =  6.164 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.829 ,
 r2     =  3.435   , r3     =  4.647  , r4    =  5.253 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.978 ,
 r2     =  3.616   , r3     =  4.892  , r4    =  5.530 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.807 ,
 r2     =  2.195   , r3     =  2.969  , r4    =  3.357 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.064 ,
 r2     =  3.720   , r3     =  5.034  , r4    =  5.690 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.567 ,
 r2     =  1.903   , r3     =  2.575  , r4    =  2.911 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC21' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.036 ,
 r2     =  3.687   , r3     =  4.988  , r4    =  5.639 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.736 ,
 r2     =  3.823   , r3     =  5.195  , r4    =  5.582 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.989 ,
 r2     =  3.629   , r3     =  4.910  , r4    =  5.551 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC21' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.924 ,
 r2     =  2.337   , r3     =  3.161  , r4    =  3.574 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.695 ,
 r2     =  3.273   , r3     =  4.427  , r4    =  5.005 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.740 ,
 r2     =  3.327   , r3     =  4.501  , r4    =  5.088 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.957 ,
 r2     =  2.377   , r3     =  3.215  , r4    =  3.635 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.368 ,
 r2     =  2.876   , r3     =  3.890  , r4    =  4.398 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.000 ,
 r2     =  3.300   , r3     =  4.300  , r4    =  5.000 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.731 ,
 r2     =  3.102   , r3     =  4.144  , r4    =  4.615 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.949 ,
 r2     =  2.367   , r3     =  3.203  , r4    =  3.621 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.472 ,
 r2     =  4.216   , r3     =  5.704  , r4    =  6.448 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.550 ,
 r2     =  3.097   , r3     =  4.189  , r4    =  4.736 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.215 ,
 r2     =  2.689   , r3     =  3.639  , r4    =  4.113 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.531 ,
 r2     =  1.859   , r3     =  2.515  , r4    =  2.843 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.516 ,
 r2     =  3.055   , r3     =  4.133  , r4    =  4.672 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.202 ,
 r2     =  3.888   , r3     =  5.260  , r4    =  5.946 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.015 ,
 r2     =  2.447   , r3     =  3.311  , r4    =  3.743 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.898 ,
 r2     =  2.304   , r3     =  3.118  , r4    =  3.524 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.753 ,
 r2     =  4.558   , r3     =  6.166  , r4    =  6.971 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.596 ,
 r2     =  1.938   , r3     =  2.622  , r4    =  2.964 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.126 ,
 r2     =  3.795   , r3     =  5.135  , r4    =  5.805 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.125 ,
 r2     =  2.581   , r3     =  3.491  , r4    =  3.947 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.977 ,
 r2     =  3.915   , r3     =  5.291  , r4    =  5.529 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.061 ,
 r2     =  4.932   , r3     =  6.672  , r4    =  7.542 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.562 ,
 r2     =  3.111   , r3     =  4.209  , r4    =  4.758 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.583 ,
 r2     =  3.136   , r3     =  4.244  , r4    =  4.797 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.069 ,
 r2     =  3.727   , r3     =  5.043  , r4    =  5.701 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.573 ,
 r2     =  3.125   , r3     =  4.227  , r4    =  4.779 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.987 ,
 r2     =  3.627   , r3     =  4.907  , r4    =  5.547 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.660 ,
 r2     =  2.015   , r3     =  2.727  , r4    =  3.082 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.354 ,
 r2     =  2.859   , r3     =  3.867  , r4    =  4.372 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.947 ,
 r2     =  2.364   , r3     =  3.198  , r4    =  3.615 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.150 ,
 r2     =  2.610   , r3     =  3.532  , r4    =  3.992 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.149 ,
 r2     =  3.824   , r3     =  5.174  , r4    =  5.849 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.819 ,
 r2     =  2.208   , r3     =  2.988  , r4    =  3.377 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.635 ,
 r2     =  1.985   , r3     =  2.685  , r4    =  3.036 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.771 ,
 r2     =  3.364   , r3     =  4.552  , r4    =  5.145 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.649 ,
 r2     =  3.217   , r3     =  4.352  , r4    =  4.920 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.680 ,
 r2     =  2.040   , r3     =  2.760  , r4    =  3.120 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.506 ,
 r2     =  1.829   , r3     =  2.475  , r4    =  2.798 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.127 ,
 r2     =  2.583   , r3     =  3.495  , r4    =  3.951 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  4.500  , r4    =  5.005 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.239 ,
 r2     =  2.719   , r3     =  4.179  , r4    =  4.459 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.335 ,
 r2     =  4.049   , r3     =  5.479  , r4    =  6.193 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.136 ,
 r2     =  2.594   , r3     =  3.510  , r4    =  3.968 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.444 ,
 r2     =  2.967   , r3     =  4.015  , r4    =  4.538 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.265 ,
 r2     =  3.964   , r3     =  5.363  , r4    =  6.063 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.603 ,
 r2     =  3.160   , r3     =  4.276  , r4    =  4.833 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.589 ,
 r2     =  1.929   , r3     =  2.610  , r4    =  2.951 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.094 ,
 r2     =  3.757   , r3     =  5.500  , r4    =  5.746 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.604 ,
 r2     =  1.948   , r3     =  2.636  , r4    =  2.980 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.644 ,
 r2     =  3.211   , r3     =  4.344  , r4    =  4.911 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.485 ,
 r2     =  3.017   , r3     =  4.082  , r4    =  4.615 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.435 ,
 r2     =  2.956   , r3     =  4.000  , r4    =  4.521 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.094 ,
 r2     =  2.543   , r3     =  3.441  , r4    =  3.890 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.124 ,
 r2     =  2.579   , r3     =  3.489  , r4    =  3.944 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.250 ,
 r2     =  2.733   , r3     =  3.697  , r4    =  4.180 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.639 ,
 r2     =  3.204   , r3     =  4.335  , r4    =  4.901 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.876 ,
 r2     =  3.493   , r3     =  4.725  , r4    =  5.342 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.818 ,
 r2     =  2.207   , r3     =  2.987  , r4    =  3.376 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.351 ,
 r2     =  3.855   , r3     =  5.000  , r4    =  5.567 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.794 ,
 r2     =  4.607   , r3     =  6.233  , r4    =  7.046 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.057 ,
 r2     =  2.498   , r3     =  3.380  , r4    =  3.821 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.663 ,
 r2     =  2.020   , r3     =  2.732  , r4    =  3.089 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H47B' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.725 ,
 r2     =  2.095   , r3     =  2.835  , r4    =  3.204 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H47B' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.817 ,
 r2     =  2.207   , r3     =  2.985  , r4    =  3.375 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H47A' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.630 ,
 r2     =  1.979   , r3     =  2.677  , r4    =  3.026 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H47A' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.007 ,
 r2     =  2.437   , r3     =  3.297  , r4    =  3.727 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.559 ,
 r2     =  1.893   , r3     =  2.561  , r4    =  2.895 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.112 ,
 r2     =  2.564   , r3     =  3.469  , r4    =  3.922 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.351 ,
 r2     =  4.069   , r3     =  5.505  , r4    =  6.223 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC53' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.810 ,
 r2     =  2.198   , r3     =  3.774  , r4    =  4.062 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.776 ,
 r2     =  3.028   , r3     =  4.532  , r4    =  5.084 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.882 ,
 r2     =  2.286   , r3     =  3.092  , r4    =  3.496 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.159 ,
 r2     =  5.050   , r3     =  6.833  , r4    =  7.724 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.706 ,
 r2     =  2.071   , r3     =  2.803  , r4    =  3.168 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.077 ,
 r2     =  4.472   , r3     =  5.562  , r4    =  5.957 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.868 ,
 r2     =  2.268   , r3     =  3.068  , r4    =  3.468 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.950 ,
 r2     =  2.368   , r3     =  3.204  , r4    =  3.622 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.544 ,
 r2     =  1.875   , r3     =  2.537  , r4    =  2.868 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.125 ,
 r2     =  2.581   , r3     =  3.491  , r4    =  3.947 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC53' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.106 ,
 r2     =  2.558   , r3     =  4.360  , r4    =  4.712 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.079 ,
 r2     =  3.738   , r3     =  5.058  , r4    =  5.717 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'HC53' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.192 ,
 r2     =  2.662   , r3     =  4.502  , r4    =  4.772 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.202 ,
 r2     =  3.000   , r3     =  5.618  , r4    =  6.090 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.650 ,
 r2     =  3.217   , r3     =  4.353  , r4    =  4.921 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.667 ,
 r2     =  2.025   , r3     =  2.739  , r4    =  3.097 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.812 ,
 r2     =  2.200   , r3     =  2.976  , r4    =  3.364 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.256 ,
 r2     =  2.740   , r3     =  3.706  , r4    =  4.190 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.263 ,
 r2     =  3.962   , r3     =  5.360  , r4    =  6.059 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.075 ,
 r2     =  3.734   , r3     =  5.052  , r4    =  5.711 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.410 ,
 r2     =  2.926   , r3     =  3.959  , r4    =  4.476 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.406 ,
 r2     =  1.708   , r3     =  2.310  , r4    =  2.612 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC53' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.835 ,
 r2     =  2.228   , r3     =  3.014  , r4    =  3.407 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.021 ,
 r2     =  2.454   , r3     =  4.420  , r4    =  4.853 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.263 ,
 r2     =  3.570   , r3     =  4.582  , r4    =  4.989 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.826 ,
 r2     =  2.218   , r3     =  3.000  , r4    =  3.392 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.689 ,
 r2     =  3.265   , r3     =  4.417  , r4    =  4.993 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.807 ,
 r2     =  2.194   , r3     =  2.968  , r4    =  3.355 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.591 ,
 r2     =  1.932   , r3     =  2.614  , r4    =  2.955 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.292 ,
 r2     =  2.784   , r3     =  3.766  , r4    =  4.257 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.851 ,
 r2     =  2.247   , r3     =  3.041  , r4    =  3.437 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.699 ,
 r2     =  3.278   , r3     =  4.434  , r4    =  5.013 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'HC53' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.829 ,
 r2     =  2.221   , r3     =  3.005  , r4    =  3.397 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.850 ,
 r2     =  2.247   , r3     =  3.039  , r4    =  3.436 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.349 ,
 r2     =  4.066   , r3     =  5.502  , r4    =  6.219 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.277 ,
 r2     =  2.765   , r3     =  3.741  , r4    =  4.229 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.877 ,
 r2     =  2.280   , r3     =  3.084  , r4    =  3.487 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.651 ,
 r2     =  2.004   , r3     =  2.712  , r4    =  3.065 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.599 ,
 r2     =  1.942   , r3     =  2.628  , r4    =  2.971 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.872 ,
 r2     =  2.273   , r3     =  3.075  , r4    =  3.476 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.615 ,
 r2     =  1.961   , r3     =  2.653  , r4    =  2.999 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.626 ,
 r2     =  1.975   , r3     =  2.671  , r4    =  3.020 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.010 ,
 r2     =  2.440   , r3     =  3.302  , r4    =  3.732 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.030 ,
 r2     =  2.465   , r3     =  3.335  , r4    =  3.770 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.969 ,
 r2     =  3.605   , r3     =  4.877  , r4    =  5.513 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.583 ,
 r2     =  1.923   , r3     =  2.601  , r4    =  2.941 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.107 ,
 r2     =  2.559   , r3     =  3.462  , r4    =  3.914 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.911 ,
 r2     =  2.320   , r3     =  3.139  , r4    =  3.548 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.925 ,
 r2     =  2.338   , r3     =  3.163  , r4    =  3.576 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.732 ,
 r2     =  2.104   , r3     =  2.846  , r4    =  3.217 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.676 ,
 r2     =  2.036   , r3     =  2.754  , r4    =  3.114 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.192 ,
 r2     =  2.662   , r3     =  3.602  , r4    =  4.072 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.644 ,
 r2     =  1.996   , r3     =  2.700  , r4    =  3.052 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.975 ,
 r2     =  2.398   , r3     =  3.244  , r4    =  3.667 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.709 ,
 r2     =  2.075   , r3     =  2.807  , r4    =  3.173 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.956 ,
 r2     =  2.376   , r3     =  3.214  , r4    =  3.633 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.599 ,
 r2     =  1.941   , r3     =  2.627  , r4    =  2.969 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.693 ,
 r2     =  2.055   , r3     =  2.781  , r4    =  3.143 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.716 ,
 r2     =  2.083   , r3     =  2.819  , r4    =  3.186 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.276 ,
 r2     =  3.563   , r3     =  5.039  , r4    =  5.526 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.617 ,
 r2     =  1.963   , r3     =  2.656  , r4    =  3.003 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.905 ,
 r2     =  2.313   , r3     =  3.129  , r4    =  3.537 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.316 ,
 r2     =  2.813   , r3     =  3.805  , r4    =  4.302 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.783 ,
 r2     =  2.165   , r3     =  2.929  , r4    =  3.311 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.926 ,
 r2     =  2.339   , r3     =  3.165  , r4    =  3.578 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.844 ,
 r2     =  2.240   , r3     =  3.030  , r4    =  3.426 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.791 ,
 r2     =  2.174   , r3     =  2.942  , r4    =  3.325 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.748 ,
 r2     =  2.122   , r3     =  2.872  , r4    =  3.246 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.709 ,
 r2     =  2.076   , r3     =  2.808  , r4    =  3.175 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.061 ,
 r2     =  2.503   , r3     =  3.387  , r4    =  3.829 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H5''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.826 ,
 r2     =  2.217   , r3     =  2.999  , r4    =  3.390 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.970 ,
 r2     =  2.393   , r3     =  3.237  , r4    =  3.660 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.369 ,
 r2     =  4.091   , r3     =  5.535  , r4    =  6.257 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.833 ,
 r2     =  2.225   , r3     =  3.011  , r4    =  3.404 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.164 ,
 r2     =  2.628   , r3     =  3.555  , r4    =  4.019 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.127 ,
 r2     =  2.583   , r3     =  3.495  , r4    =  3.951 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.101 ,
 r2     =  3.766   , r3     =  5.095  , r4    =  5.760 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.879 ,
 r2     =  3.496   , r3     =  4.730  , r4    =  5.347 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.470 ,
 r2     =  4.214   , r3     =  5.701  , r4    =  6.444 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.468 ,
 r2     =  2.996   , r3     =  4.054  , r4    =  4.583 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.743 ,
 r2     =  2.116   , r3     =  2.863  , r4    =  3.237 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.757 ,
 r2     =  3.348   , r3     =  4.530  , r4    =  5.121 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.858 ,
 r2     =  3.470   , r3     =  4.695  , r4    =  5.307 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.670 ,
 r2     =  4.457   , r3     =  6.030  , r4    =  6.816 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.285 ,
 r2     =  3.989   , r3     =  5.396  , r4    =  6.100 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'HC40' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.537 ,
 r2     =  3.081   , r3     =  4.168  , r4    =  4.712 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'HC44' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.153 ,
 r2     =  3.829   , r3     =  5.180  , r4    =  5.856 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H8  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.378 ,
 r2     =  2.887   , r3     =  3.906  , r4    =  4.416 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.384 ,
 r2     =  4.110   , r3     =  6.000  , r4    =  6.285 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.365 ,
 r2     =  4.086   , r3     =  5.529  , r4    =  6.250 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.929 ,
 r2     =  2.342   , r3     =  3.169  , r4    =  3.582 , rk2    =   7.00 ,
 rk3    =   7.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    22   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    2     , iat(2) =    21   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    3     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    4     , iat(2) =    19   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'N1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    5     , iat(2) =    18   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    6     , iat(2) =    17   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    7     , iat(2) =    16   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    8     , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    9     , iat(2) =    14   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
  
 &rst
 iat(1) =    10    , iat(2) =    13   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
  
 &rst
 iat(1) =    11    , iat(2) =    12   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# RESTRAINTS FROM H2O NOESY FOR TETRA-HYDRO11MER SEQUENCE
# MEDIUM
 &rst
 iat(1) =   18     , iat(2) =    19   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =   18     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'HC27' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =   18     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# STRONG
 &rst
 iat(1) =    18    , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    18    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'HC25' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    18    , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# VERY WEAK
 &rst
 iat(1) =    18    , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H1''' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    18    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'HC21' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK (added 1.1 Ang for H71 to C7 conversion)
 &rst
 iat(1) =    18    , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'C7  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  7.100  , r4    =  7.600 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK (added 1.1 Ang for H71 to C7 conversion)
 &rst
 iat(1) =    18    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'HC53' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  7.100  , r4    =  7.600 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# STRONG
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.000  , r4    =  3.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# STRONG
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H61 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'HC27' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'HC25' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'HC21' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    17    , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# VERY WEAK
 &rst
 iat(1) =    17    , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H1''' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.500 ,
 r2     =  5.000   , r3     =  7.300  , r4    =  7.700 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'HC53' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# WEAK
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.500  , r4    =  7.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    17    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.500  , r4    =  7.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    16    , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    16    , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    16    , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    16    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    16    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# VERY WEAK
 &rst
 iat(1) =    16    , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    16    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# MEDIUM
 &rst
 iat(1) =    8     , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    8     , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    8     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# VERY WEAK
 &rst
 iat(1) =    8     , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# STRONG
 &rst
 iat(1) =    14    , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    14    , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    14    , iat(2) =    13   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    14    , iat(2) =    13   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# VERY WEAK
 &rst
 iat(1) =    14    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    14    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    14    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK (ADDED 1.1 ANGSTROM TO CONVERT TO C7 )
 &rst
 iat(1) =    14    , iat(2) =    14   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'C7  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  7.100  , r4    =  7.600 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# STRONG
 &rst
 iat(1) =    4     , iat(2) =    19   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# VERY WEAK
 &rst
 iat(1) =    4     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    4     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# STRONG
 &rst
 iat(1) =    3     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    3     , iat(2) =    19   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# MEDIUM
 &rst
 iat(1) =    3     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    3     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    3     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    3     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# STRONG
 &rst
 iat(1) =    2     , iat(2) =    21   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    2     , iat(2) =    21   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H41 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    2     , iat(2) =    21   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    2     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# STRONG
 &rst
 iat(1) =    6     , iat(2) =    17   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  2.500  , r4    =  3.000 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H2  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'HC27' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK (HARD TO GET VOLUME)
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'HC25' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 
# WEAK (HARD TO GET VOLUME)
 &rst
 iat(1) =    6     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H42 ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# MEDIUM
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'HC21' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  3.800  , r4    =  4.300 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
# WEAK 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'HC53' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# WEAK 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H47A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# WEAK 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H47B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# WEAK 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H50A' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# WEAK 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H61 ' , atnam(2) = 'H50B' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  5.000  , r4    =  5.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# VERY WEAK
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.000   , r3     =  6.000  , r4    =  6.500 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    1     , iat(2) =    22   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    2     , iat(2) =    21   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    3     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    4     , iat(2) =    19   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'N1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    5     , iat(2) =    18   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    6     , iat(2) =    17   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    7     , iat(2) =    16   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    8     , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    9     , iat(2) =    14   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
  
 &rst
 iat(1) =    10    , iat(2) =    13   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
  
 &rst
 iat(1) =    11    , iat(2) =    12   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# B-DNA DIHEDRAL ANGLE RESTRAINTS FOR TetraH11mer
# Excluding residues 5,6,7 and 16,17,18


# Torsional Angle: gamma = 36
 &rst
 iat(1) =   1 , iat(2) =   1 , iat(3) =   1 , iat(4) =   1 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =   1 , iat(2) =   1 , iat(3) =   1 , iat(4) =   1 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =   1 , iat(2) =   1 , iat(3) =   1 , iat(4) =   2 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: zeta = -96
 &rst
 iat(1) =   1 , iat(2) =   1 , iat(3) =   2 , iat(4) =   2 ,
 atnam(1) = 'C3''' , atnam(2) = 'O3''', atnam(3) = 'P   '  ,
 atnam(4) = 'O5''' , iresid = 1,
 r1  = -126.0 , r2  = -121.0 , r3  =  -71.0 , r4  =  -66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# Torsional Angle: alpha = -46
 &rst
 iat(1) =   1 , iat(2) =   2 , iat(3) =   2 , iat(4) =   2 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =   2 , iat(2) =   2 , iat(3) =   2 , iat(4) =   2 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =   2 , iat(2) =   2 , iat(3) =   2 , iat(4) =   2 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =   2 , iat(2) =   2 , iat(3) =   2 , iat(4) =   2 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =   2 , iat(2) =   2 , iat(3) =   2 , iat(4) =   3 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: zeta = -96
 &rst
 iat(1) =   2 , iat(2) =   2 , iat(3) =   3 , iat(4) =   3 ,
 atnam(1) = 'C3''' , atnam(2) = 'O3''', atnam(3) = 'P   '  ,
 atnam(4) = 'O5''' , iresid = 1,
 r1  = -126.0 , r2  = -121.0 , r3  =  -71.0 , r4  =  -66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end


# Torsional Angle: alpha = -46
 &rst
 iat(1) =   2 , iat(2) =   3 , iat(3) =   3 , iat(4) =   3 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =   3 , iat(2) =   3 , iat(3) =   3 , iat(4) =   3 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =   3 , iat(2) =   3 , iat(3) =   3 , iat(4) =   3 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =   3 , iat(2) =   3 , iat(3) =   3 , iat(4) =   3 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =   3 , iat(2) =   3 , iat(3) =   3 , iat(4) =   4 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: zeta = -96
 &rst
 iat(1) =   3 , iat(2) =   3 , iat(3) =   4 , iat(4) =   4 ,
 atnam(1) = 'C3''' , atnam(2) = 'O3''', atnam(3) = 'P   '  ,
 atnam(4) = 'O5''' , iresid = 1,
 r1  = -126.0 , r2  = -121.0 , r3  =  -71.0 , r4  =  -66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# Torsional Angle: alpha = -46
 &rst
 iat(1) =   3 , iat(2) =   4 , iat(3) =   4 , iat(4) =   4 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =   4 , iat(2) =   4 , iat(3) =   4 , iat(4) =   4 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =   4 , iat(2) =   4 , iat(3) =   4 , iat(4) =   4 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =   4 , iat(2) =   4 , iat(3) =   4 , iat(4) =   4 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =   4 , iat(2) =   4 , iat(3) =   4 , iat(4) =   5 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: alpha = -46
 &rst
 iat(1) =   7 , iat(2) =   8 , iat(3) =   8 , iat(4) =   8 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =   8 , iat(2) =   8 , iat(3) =   8 , iat(4) =   8 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =   8 , iat(2) =   8 , iat(3) =   8 , iat(4) =   8 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =   8 , iat(2) =   8 , iat(3) =   8 , iat(4) =   8 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =   8 , iat(2) =   8 , iat(3) =   8 , iat(4) =   9 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: zeta = -96
 &rst
 iat(1) =   8 , iat(2) =   8 , iat(3) =   9 , iat(4) =   9 ,
 atnam(1) = 'C3''' , atnam(2) = 'O3''', atnam(3) = 'P   '  ,
 atnam(4) = 'O5''' , iresid = 1,
 r1  = -126.0 , r2  = -121.0 , r3  =  -71.0 , r4  =  -66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# Torsional Angle: alpha = -46
 &rst
 iat(1) =   8 , iat(2) =   9 , iat(3) =   9 , iat(4) =   9 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =   9 , iat(2) =   9 , iat(3) =   9 , iat(4) =   9 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =   9 , iat(2) =   9 , iat(3) =   9 , iat(4) =   9 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =   9 , iat(2) =   9 , iat(3) =   9 , iat(4) =   9 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =   9 , iat(2) =   9 , iat(3) =   9 , iat(4) =  10 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: zeta = -96
 &rst
 iat(1) =   9 , iat(2) =   9 , iat(3) =  10 , iat(4) =  10 ,
 atnam(1) = 'C3''' , atnam(2) = 'O3''', atnam(3) = 'P   '  ,
 atnam(4) = 'O5''' , iresid = 1,
 r1  = -126.0 , r2  = -121.0 , r3  =  -71.0 , r4  =  -66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# Torsional Angle: alpha = -46
 &rst
 iat(1) =   9 , iat(2) =  10 , iat(3) =  10 , iat(4) =  10 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =  10 , iat(2) =  10 , iat(3) =  10 , iat(4) =  10 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =  10 , iat(2) =  10 , iat(3) =  10 , iat(4) =  10 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =  10 , iat(2) =  10 , iat(3) =  10 , iat(4) =  10 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =  10 , iat(2) =  10 , iat(3) =  10 , iat(4) =  11 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: zeta = -96
 &rst
 iat(1) =  10 , iat(2) =  10 , iat(3) =  11 , iat(4) =  11 ,
 atnam(1) = 'C3''' , atnam(2) = 'O3''', atnam(3) = 'P   '  ,
 atnam(4) = 'O5''' , iresid = 1,
 r1  = -126.0 , r2  = -121.0 , r3  =  -71.0 , r4  =  -66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
************

# Torsional Angle: alpha = -46
 &rst
 iat(1) =  10 , iat(2) =  11 , iat(3) =  11 , iat(4) =  11 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =  11 , iat(2) =  11 , iat(3) =  11 , iat(4) =  11 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =  11 , iat(2) =  11 , iat(3) =  11 , iat(4) =  11 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =  11 , iat(2) =  11 , iat(3) =  11 , iat(4) =  11 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# STRAND TWO **********************************
# Torsional Angle: gamma = 36
 &rst
 iat(1) =  12 , iat(2) =  12 , iat(3) =  12 , iat(4) =  12 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =  12 , iat(2) =  12 , iat(3) =  12 , iat(4) =  12 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =  12 , iat(2) =  12 , iat(3) =  12 , iat(4) =  13 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: zeta = -96
 &rst
 iat(1) =  12 , iat(2) =  12 , iat(3) =  13 , iat(4) =  13 ,
 atnam(1) = 'C3''' , atnam(2) = 'O3''', atnam(3) = 'P   '  ,
 atnam(4) = 'O5''' , iresid = 1,
 r1  = -126.0 , r2  = -121.0 , r3  =  -71.0 , r4  =  -66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# Torsional Angle: alpha = -46
 &rst
 iat(1) =  12 , iat(2) =  13 , iat(3) =  13 , iat(4) =  13 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =  13 , iat(2) =  13 , iat(3) =  13 , iat(4) =  13 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =  13 , iat(2) =  13 , iat(3) =  13 , iat(4) =  13 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =  13 , iat(2) =  13 , iat(3) =  13 , iat(4) =  13 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =  13 , iat(2) =  13 , iat(3) =  13 , iat(4) =  14 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: zeta = -96
 &rst
 iat(1) =  13 , iat(2) =  13 , iat(3) =  14 , iat(4) =  14 ,
 atnam(1) = 'C3''' , atnam(2) = 'O3''', atnam(3) = 'P   '  ,
 atnam(4) = 'O5''' , iresid = 1,
 r1  = -126.0 , r2  = -121.0 , r3  =  -71.0 , r4  =  -66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# Torsional Angle: alpha = -46
 &rst
 iat(1) =  13 , iat(2) =  14 , iat(3) =  14 , iat(4) =  14 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =  14 , iat(2) =  14 , iat(3) =  14 , iat(4) =  14 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =  14 , iat(2) =  14 , iat(3) =  14 , iat(4) =  14 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =  14 , iat(2) =  14 , iat(3) =  14 , iat(4) =  14 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =  14 , iat(2) =  14 , iat(3) =  14 , iat(4) =  15 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: zeta = -96
 &rst
 iat(1) =  14 , iat(2) =  14 , iat(3) =  15 , iat(4) =  15 ,
 atnam(1) = 'C3''' , atnam(2) = 'O3''', atnam(3) = 'P   '  ,
 atnam(4) = 'O5''' , iresid = 1,
 r1  = -126.0 , r2  = -121.0 , r3  =  -71.0 , r4  =  -66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# Torsional Angle: alpha = -46
 &rst
 iat(1) =  14 , iat(2) =  15 , iat(3) =  15 , iat(4) =  15 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =  15 , iat(2) =  15 , iat(3) =  15 , iat(4) =  15 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =  15 , iat(2) =  15 , iat(3) =  15 , iat(4) =  15 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =  15 , iat(2) =  15 , iat(3) =  15 , iat(4) =  15 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =  15 , iat(2) =  15 , iat(3) =  15 , iat(4) =  16 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# Torsional Angle: alpha = -46
 &rst
 iat(1) =  18 , iat(2) =  19 , iat(3) =  19 ,  iat(4) =  19 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =  19 , iat(2) =  19 , iat(3) =  19 , iat(4) =  19 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =  19 , iat(2) =  19 , iat(3) =  19 , iat(4) =  19 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =  19 , iat(2) =  19 , iat(3) =  19 , iat(4) =  19 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =  19 , iat(2) =  19 , iat(3) =  19 , iat(4) =  20 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: zeta = -96
 &rst
 iat(1) =  19 , iat(2) =  19 , iat(3) =  20 , iat(4) =  20 ,
 atnam(1) = 'C3''' , atnam(2) = 'O3''', atnam(3) = 'P   '  ,
 atnam(4) = 'O5''' , iresid = 1,
 r1  = -126.0 , r2  = -121.0 , r3  =  -71.0 , r4  =  -66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# Torsional Angle: alpha = -46
 &rst
 iat(1) =  19 , iat(2) =  20 , iat(3) =  20 ,  iat(4) =  20 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =  20 , iat(2) =  20 , iat(3) =  20 , iat(4) =  20 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =  20 , iat(2) =  20 , iat(3) =  20 , iat(4) =  20 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =  20 , iat(2) =  20 , iat(3) =  20 , iat(4) =  20 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =  20 , iat(2) =  20 , iat(3) =  20 , iat(4) =  21 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: zeta = -96
 &rst
 iat(1) =  20 , iat(2) =  20 , iat(3) =  21 , iat(4) =  21 ,
 atnam(1) = 'C3''' , atnam(2) = 'O3''', atnam(3) = 'P   '  ,
 atnam(4) = 'O5''' , iresid = 1,
 r1  = -126.0 , r2  = -121.0 , r3  =  -71.0 , r4  =  -66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# Torsional Angle: alpha = -46
 &rst
 iat(1) =  20 , iat(2) =  21 , iat(3) =  21 ,  iat(4) =  21 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =  21 , iat(2) =  21 , iat(3) =  21 , iat(4) =  21 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =  21 , iat(2) =  21 , iat(3) =  21 , iat(4) =  21 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =  21 , iat(2) =  21 , iat(3) =  21 , iat(4) =  21 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: epsilon = 155
 &rst
 iat(1) =  21 , iat(2) =  21 , iat(3) =  21 , iat(4) =  22 ,
 atnam(1) = 'C4''' , atnam(2) = 'C3''', atnam(3) = 'O3'''  ,
 atnam(4) = 'P   ' , iresid = 1,
 r1  =  125.0 , r2  =  130.0 , r3  =  180.0 , r4  =  185.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: zeta = -96
 &rst
 iat(1) =  21 , iat(2) =  21 , iat(3) =  22 , iat(4) =  22 ,
 atnam(1) = 'C3''' , atnam(2) = 'O3''', atnam(3) = 'P   '  ,
 atnam(4) = 'O5''' , iresid = 1,
 r1  = -126.0 , r2  = -121.0 , r3  =  -71.0 , r4  =  -66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# Torsional Angle: alpha = -46
 &rst
 iat(1) =  21 , iat(2) =  22 , iat(3) =  22 ,  iat(4) =  22 ,
 atnam(1) = 'O3''' , atnam(2) = 'P   ', atnam(3) = 'O5'''  ,
 atnam(4) = 'C5''' , iresid = 1,
 r1  =  -76.0 , r2  =  -71.0 , r3  =  -21.0 , r4  =  -19.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: beta = -147
 &rst
 iat(1) =  22 , iat(2) =  22 , iat(3) =  22 , iat(4) =  22 ,
 atnam(1) = 'P   ' , atnam(2) = 'O5''', atnam(3) = 'C5'''  ,
 atnam(4) = 'C4''' , iresid = 1,
 r1  = -177.0 , r2  = -172.0 , r3  = -122.0 , r4  = -117.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: gamma = 36
 &rst
 iat(1) =  22 , iat(2) =  22 , iat(3) =  22 , iat(4) =  22 ,
 atnam(1) = 'O5''' , atnam(2) = 'C5''', atnam(3) = 'C4'''  ,
 atnam(4) = 'C3''' , iresid = 1,
 r1  =    6.0 , r2  =   11.0 , r3  =   61.0 , r4  =   66.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end
# Torsional Angle: delta = 157
 &rst
 iat(1) =  22 , iat(2) =  22 , iat(3) =  22 , iat(4) =  22 ,
 atnam(1) = 'C5''' , atnam(2) = 'C4''', atnam(3) = 'C3'''  ,
 atnam(4) = 'O3''' , iresid = 1,
 r1  =  127.0 , r2  =  132.0 , r3  =  182.0 , r4  =  187.0 ,
 rk2 =   25.0 , rk3 =   25.0
 &end

# Stop Res 22 H3T hyroxyl from forming h bonds across the groove
 &rst
 iat(1) =    4     , iat(2) =    22   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'O1P ' , atnam(2) = 'H3T ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     = 10.800 ,
 r2     = 11.300   , r3     = 20.000  , r4    = 22.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end


# Stop H3T hyroxyl from forming h bonds across the groove
 &rst
 iat(1) =    5     , iat(2) =    22   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'O1P ' , atnam(2) = 'H3T ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     = 10.800 ,
 r2     = 11.300   , r3     = 20.000  , r4    = 22.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# Stop Res 11 H3T hyroxyl from forming h bonds across the groove
 &rst
 iat(1) =   15     , iat(2) =    11   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'O1P ' , atnam(2) = 'H3T ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     = 10.800 ,
 r2     = 11.300   , r3     = 20.000  , r4    = 22.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# Stop Res 11 H3T hyroxyl from forming h bonds across the groove
 &rst
 iat(1) =   16     , iat(2) =    11   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'O1P ' , atnam(2) = 'H3T ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     = 10.800 ,
 r2     = 11.300   , r3     = 20.000  , r4    = 22.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end




  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H5*    C   1          1H5*        C   1   7.174  50.794  14.762
    2   2H5*    C   1          2H5*        C   1   5.769  49.991  14.037
    3    H4*    C   1           H4*        C   1   7.865  49.260  12.976
    4    H3*    C   1           H3*        C   1   6.055  47.361  14.295
    5    H1*    C   1           H1*        C   1  10.054  47.160  14.345
    6   1H4     C   1          1H4         C   1   9.529  46.332  20.841
    7   2H4     C   1          2H4         C   1  11.222  46.549  20.411
    8    H5     C   1           H5         C   1   7.757  46.633  19.248
    9    H6     C   1           H6         C   1   7.286  46.956  16.861
   10    H5T    C   1           H5T        C   1   7.050  49.367  16.495
   11   1H2*    C   1          1H2*        C   1   7.554  45.839  14.975
   12   2H2*    C   1          2H2*        C   1   8.483  45.923  13.469
   13   1H5*    G   2          1H5*        G   2   8.801  46.233  10.978
   14   2H5*    G   2          2H5*        G   2   8.047  45.354   9.642
   15    H4*    G   2           H4*        G   2  10.298  44.578   9.931
   16    H3*    G   2           H3*        G   2   8.226  42.743   9.910
   17    H1*    G   2           H1*        G   2  11.074  42.563  12.578
   18    H8     G   2           H8         G   2   7.554  43.390  14.028
   19    H1     G   2           H1         G   2  12.459  43.524  18.181
   20   1H2     G   2          1H2         G   2  14.361  43.266  17.025
   21   2H2     G   2          2H2         G   2  14.271  43.071  15.255
   22   1H2*    G   2          1H2*        G   2   8.072  42.425  12.184
   23   2H2*    G   2          2H2*        G   2   9.299  41.181  11.903
   24   1H5*    G   3          1H5*        G   3  12.610  41.959  10.789
   25   2H5*    G   3          2H5*        G   3  13.236  40.805   9.607
   26    H4*    G   3           H4*        G   3  14.703  40.703  11.436
   27    H3*    G   3           H3*        G   3  13.207  38.366  10.814
   28    H1*    G   3           H1*        G   3  14.280  39.615  14.348
   29    H8     G   3           H8         G   3  10.486  40.018  13.575
   30    H1     G   3           H1         G   3  12.025  39.900  19.823
   31   1H2     G   3          1H2         G   3  14.227  39.682  20.030
   32   2H2     G   3          2H2         G   3  15.226  39.632  18.571
   33   1H2*    G   3          1H2*        G   3  12.012  38.358  12.750
   34   2H2*    G   3          2H2*        G   3  13.461  37.565  13.428
   35   1H5*    T   4          1H5*        T   4  16.861  38.423  13.579
   36   2H5*    T   4          2H5*        T   4  18.029  37.212  13.034
   37    H4*    T   4           H4*        T   4  18.352  37.692  15.365
   38    H3*    T   4           H3*        T   4  18.010  35.069  14.429
   39   1H2*    T   4          1H2*        T   4  15.926  34.704  15.378
   40   2H2*    T   4          2H2*        T   4  16.861  34.344  16.850
   41    H1*    T   4           H1*        T   4  16.548  36.494  17.746
   42    H3     T   4           H3         T   4  12.310  36.661  19.288
   43   1H5M    T   4          1H5M        T   4  11.860  35.135  14.222
   44   2H5M    T   4          2H5M        T   4  10.471  35.641  15.206
   45   3H5M    T   4          3H5M        T   4  11.346  36.846  14.280
   46    H6     T   4           H6         T   4  14.153  36.020  14.884
   47   1H5*    C   5          1H5*        C   5  18.499  35.299  18.691
   48   2H5*    C   5          2H5*        C   5  19.912  34.493  19.379
   49    H4*    C   5           H4*        C   5  18.371  33.623  20.816
   50    H3*    C   5           H3*        C   5  17.959  31.804  18.374
   51    H1*    C   5           H1*        C   5  15.651  33.150  21.189
   52   1H4     C   5          1H4         C   5  11.053  32.882  16.410
   53   2H4     C   5          2H4         C   5  10.432  33.418  17.975
   54    H5     C   5           H5         C   5  13.517  32.461  16.199
   55    H6     C   5           H6         C   5  15.634  32.451  17.495
   56   1H2*    C   5          1H2*        C   5  16.121  30.923  19.383
   57   2H2*    C   5          2H2*        C   5  16.747  31.198  21.030
   58   1H5*    A   6          1H5*       +A   6  18.939  30.239  22.130
   59   2H5*    A   6          2H5*       +A   6  20.586  30.611  22.551
   60    H4*    A   6           H4*       +A   6  20.237  28.971  24.036
   61    H3*    A   6           H3*       +A   6  21.430  27.637  21.951
   62    H1*    A   6           H1*       +A   6  17.859  26.339  23.213
   63    H8     A   6           H8        +A   6  18.289  28.595  19.993
   64   1H6     A   6          H61        +A   6  12.224  27.479  19.050
   65    H2     A   6           H2        +A   6  13.311  25.697  22.808
   66   1H2*    A   6          1H2*       +A   6  19.578  26.895  20.833
   67   2H2*    A   6          2H2*       +A   6  19.616  25.550  21.964
   68   1H5*    C   7          1H5*        C   7  19.120  25.253  24.784
   69   2H5*    C   7          2H5*        C   7  20.043  24.150  25.796
   70    H4*    C   7           H4*        C   7  18.143  22.858  25.361
   71    H3*    C   7           H3*        C   7  20.392  22.037  23.635
   72    H1*    C   7           H1*        C   7  16.684  21.928  23.245
   73   1H4     C   7          1H4         C   7  14.647  25.294  17.855
   74   2H4     C   7          2H4         C   7  13.405  24.330  18.672
   75    H5     C   7           H5         C   7  17.015  25.080  18.789
   76    H6     C   7           H6         C   7  18.301  24.139  20.677
   77   1H2*    C   7          1H2*        C   7  19.269  22.509  21.723
   78   2H2*    C   7          2H2*        C   7  18.527  20.917  22.032
   79   1H5*    G   8          1H5*        G   8  17.683  21.434  26.876
   80   2H5*    G   8          2H5*        G   8  18.124  20.694  28.409
   81    H4*    G   8           H4*        G   8  15.873  20.185  28.234
   82    H3*    G   8           H3*        G   8  17.492  17.934  27.908
   83    H1*    G   8           H1*        G   8  14.361  18.634  25.756
   84    H8     G   8           H8         G   8  17.667  18.927  23.708
   85    H1     G   8           H1         G   8  12.242  20.072  20.456
   86   1H2     G   8          1H2         G   8  10.522  19.653  21.804
   87   2H2     G   8          2H2         G   8  10.846  19.227  23.495
   88   1H2*    G   8          1H2*        G   8  17.291  17.836  25.598
   89   2H2*    G   8          2H2*        G   8  15.889  16.823  26.005
   90   1H5*    A   9          1H5*        A   9  12.877  17.650  27.654
   91   2H5*    A   9          2H5*        A   9  12.334  16.438  28.821
   92    H4*    A   9           H4*        A   9  10.714  16.515  27.103
   93    H3*    A   9           H3*        A   9  12.033  14.086  27.604
   94    H1*    A   9           H1*        A   9  11.028  15.388  24.111
   95    H8     A   9           H8         A   9  14.885  15.400  24.714
   96   1H6     A   9          H61         A   9  15.003  17.357  18.799
   97   2H6     A   9          H62         A   9  15.997  17.038  20.230
   98    H2     A   9           H2         A   9  10.875  16.701  19.856
   99   1H2*    A   9          1H2*        A   9  13.310  14.112  25.675
  100   2H2*    A   9          2H2*        A   9  11.872  13.328  24.980
  101   1H5*    G  10          1H5*        G  10   8.508  14.542  24.637
  102   2H5*    G  10          2H5*        G  10   7.250  13.378  25.076
  103    H4*    G  10           H4*        G  10   6.992  13.846  22.766
  104    H3*    G  10           H3*        G  10   7.532  11.183  23.538
  105    H1*    G  10           H1*        G  10   8.790  12.960  20.380
  106    H8     G  10           H8         G  10  11.648  12.476  22.985
  107    H1     G  10           H1         G  10  13.451  13.962  16.999
  108   1H2     G  10          1H2         G  10  11.628  14.087  15.707
  109   2H2     G  10          2H2         G  10  10.044  13.958  16.503
  110   1H2*    G  10          1H2*        G  10   9.690  11.148  22.662
  111   2H2*    G  10          2H2*        G  10   8.821  10.693  21.171
  112   1H5*    G  11          1H5*        G  11   6.703  12.124  19.035
  113   2H5*    G  11          2H5*        G  11   5.241  11.216  18.631
  114    H4*    G  11           H4*        G  11   6.378  11.364  16.605
  115    H3*    G  11           H3*        G  11   6.168   8.768  17.692
  116    H1*    G  11           H1*        G  11   9.220  10.213  15.815
  117    H8     G  11           H8         G  11   9.878   9.657  19.619
  118    H1     G  11           H1         G  11  15.021  10.861  15.972
  119   1H2     G  11          1H2         G  11  14.348  11.294  13.901
  120   2H2     G  11          2H2         G  11  12.604  11.405  13.581
  121    H3T    G  11           H3T        G  11   6.551   8.172  15.433
  122   1H2*    G  11          1H2*        G  11   8.411   8.535  18.231
  123   2H2*    G  11          2H2*        G  11   8.549   8.027  16.521
  124   1H5*    C  12          1H5*        C  12  22.316  11.974  11.865
  125   2H5*    C  12          2H5*        C  12  22.380  13.404  10.817
  126    H4*    C  12           H4*        C  12  20.399  12.153  10.256
  127    H3*    C  12           H3*        C  12  20.220  14.838  11.266
  128    H1*    C  12           H1*        C  12  17.734  11.861  11.908
  129   1H4     C  12          1H4         C  12  17.906  11.907  18.563
  130   2H4     C  12          2H4         C  12  16.393  11.250  17.975
  131    H5     C  12           H5         C  12  19.624  12.674  16.970
  132    H6     C  12           H6         C  12  20.115  12.976  14.560
  133    H5T    C  12           H5T        C  12  22.811  13.730  13.174
  134   1H2*    C  12          1H2*        C  12  18.803  14.467  12.967
  135   2H2*    C  12          2H2*        C  12  17.537  14.126  11.749
  136   1H5*    C  13          1H5*        C  13  16.306  13.527   9.460
  137   2H5*    C  13          2H5*        C  13  15.865  14.640   8.154
  138    H4*    C  13           H4*        C  13  13.851  14.097   9.312
  139    H3*    C  13           H3*        C  13  14.695  16.789   9.211
  140    H1*    C  13           H1*        C  13  12.989  15.065  12.156
  141   1H4     C  13          1H4         C  13  17.250  15.204  17.243
  142   2H4     C  13          2H4         C  13  15.718  14.496  17.735
  143    H5     C  13           H5         C  13  17.672  15.728  14.901
  144    H6     C  13           H6         C  13  16.622  15.872  12.682
  145   1H2*    C  13          1H2*        C  13  15.291  16.930  11.419
  146   2H2*    C  13          2H2*        C  13  13.572  17.319  11.651
  147   1H5*    T  14          1H5*        T  14  10.704  15.594  11.147
  148   2H5*    T  14          2H5*        T  14   9.461  16.443  10.221
  149    H4*    T  14           H4*        T  14   8.513  16.009  12.326
  150    H3*    T  14           H3*        T  14   8.820  18.701  11.557
  151   1H2*    T  14          1H2*        T  14  10.507  19.191  13.046
  152   2H2*    T  14          2H2*        T  14   9.159  19.483  14.159
  153    H1*    T  14           H1*        T  14   9.288  17.298  15.103
  154    H3     T  14           H3         T  14  12.733  17.288  18.008
  155   1H5M    T  14          1H5M        T  14  15.802  18.705  14.826
  156   2H5M    T  14          2H5M        T  14  15.028  18.256  13.306
  157   3H5M    T  14          3H5M        T  14  14.725  19.858  14.018
  158    H6     T  14           H6         T  14  12.431  18.306  13.315
  159   1H5*    C  15          1H5*        C  15   6.445  17.358  15.308
  160   2H5*    C  15          2H5*        C  15   4.840  18.105  15.278
  161    H4*    C  15           H4*        C  15   5.458  17.651  17.567
  162    H3*    C  15           H3*        C  15   4.905  20.327  16.693
  163    H1*    C  15           H1*        C  15   7.505  19.151  19.359
  164   1H4     C  15          1H4         C  15  13.201  21.338  16.733
  165   2H4     C  15          2H4         C  15  13.403  20.809  18.402
  166    H5     C  15           H5         C  15  11.003  21.109  15.639
  167    H6     C  15           H6         C  15   8.650  20.404  16.043
  168   1H2*    C  15          1H2*        C  15   6.896  21.253  17.260
  169   2H2*    C  15          2H2*        C  15   6.346  21.138  18.951
  170   1H5*    G  16          1H5*        G  16   5.126  19.688  21.266
  171   2H5*    G  16          2H5*        G  16   3.548  20.111  21.948
  172    H4*    G  16           H4*        G  16   5.142  20.696  23.593
  173    H3*    G  16           H3*        G  16   3.547  22.702  22.461
  174    H1*    G  16           H1*        G  16   7.346  23.148  23.273
  175    H8     G  16           H8         G  16   6.422  23.385  19.498
  176    H1     G  16           H1         G  16  12.707  23.322  20.851
  177   1H2     G  16          1H2         G  16  12.942  22.802  23.004
  178   2H2     G  16          2H2         G  16  11.502  22.616  24.005
  179   1H2*    G  16          1H2*        G  16   5.168  23.759  21.249
  180   2H2*    G  16          2H2*        G  16   5.545  24.595  22.773
  181   1H5*    T  17          1H5*        T  17   6.315  24.192  25.489
  182   2H5*    T  17          2H5*        T  17   5.645  25.145  26.815
  183    H4*    T  17           H4*        T  17   7.542  26.352  26.191
  184    H3*    T  17           H3*        T  17   5.077  27.580  24.978
  185   1H2*    T  17          1H2*        T  17   6.162  28.206  23.133
  186   2H2*    T  17          2H2*        T  17   7.250  29.199  24.145
  187    H1*    T  17           H1*        T  17   8.821  27.472  24.409
  188    H3     T  17           H3         T  17  11.347  26.899  20.835
  189   1H5M    T  17          1H5M        T  17   6.507  25.897  18.954
  190   2H5M    T  17          2H5M        T  17   6.551  27.674  18.815
  191   3H5M    T  17          3H5M        T  17   7.699  26.680  17.904
  192    H6     T  17           H6         T  17   6.576  26.904  21.427
  193   1H5*    G  18          1H5*        G  18   3.693  31.253  25.134
  194   2H5*    G  18          2H5*        G  18   4.832  30.026  24.611
  195    H4*    G  18           H4*        G  18   6.481  31.070  26.326
  196    H3*    G  18           H3*        G  18   4.351  32.891  26.870
  197    H1*    G  18           H1*        G  18   7.562  33.492  25.118
  198    H8     G  18           H8         G  18   4.905  34.328  22.362
  199    H1     G  18           H1         G  18  10.989  33.534  20.471
  200   1H2     G  18          1H2         G  18  12.236  33.409  22.356
  201   2H2     G  18          2H2         G  18  11.413  33.380  23.921
  202   1H2*    G  18          1H2*        G  18   4.574  33.939  24.726
  203   2H2*    G  18          2H2*        G  18   5.718  34.944  25.675
  204   1H5*    A  19          1H5*        A  19   9.051  33.322  27.477
  205   2H5*    A  19          2H5*        A  19   9.144  33.950  29.130
  206    H4*    A  19           H4*        A  19  11.181  34.485  28.154
  207    H3*    A  19           H3*        A  19   9.526  36.619  28.975
  208    H1*    A  19           H1*        A  19  11.755  36.590  25.765
  209    H8     A  19           H8         A  19   7.889  36.696  25.165
  210   1H6     A  19          H61         A  19   9.669  36.925  19.178
  211   2H6     A  19          H62         A  19   8.235  37.040  20.203
  212    H2     A  19           H2         A  19  13.202  36.448  21.541
  213   1H2*    A  19          1H2*        A  19   9.046  37.406  26.892
  214   2H2*    A  19          2H2*        A  19  10.603  38.241  27.027
  215   1H5*    C  20          1H5*        C  20  13.825  36.809  27.565
  216   2H5*    C  20          2H5*        C  20  14.861  37.794  28.610
  217    H4*    C  20           H4*        C  20  15.739  37.803  26.364
  218    H3*    C  20           H3*        C  20  15.038  40.243  27.689
  219    H1*    C  20           H1*        C  20  14.914  39.357  23.996
  220   1H4     C  20          1H4         C  20   8.680  40.247  21.918
  221   2H4     C  20          2H4         C  20   9.774  40.287  20.552
  222    H5     C  20           H5         C  20   9.499  40.087  24.188
  223    H6     C  20           H6         C  20  11.517  39.608  25.535
  224   1H2*    C  20          1H2*        C  20  13.309  40.676  26.246
  225   2H2*    C  20          2H2*        C  20  14.559  41.436  25.257
  226   1H5*    C  21          1H5*        C  21  16.995  39.392  22.937
  227   2H5*    C  21          2H5*        C  21  18.503  39.842  23.735
  228    H4*    C  21           H4*        C  21  18.859  40.742  21.615
  229    H3*    C  21           H3*        C  21  17.491  42.896  23.245
  230    H1*    C  21           H1*        C  21  16.772  42.279  19.505
  231   1H4     C  21          1H4         C  21  10.756  43.156  21.946
  232   2H4     C  21          2H4         C  21  10.872  43.584  20.241
  233    H5     C  21           H5         C  21  12.828  42.760  23.239
  234    H6     C  21           H6         C  21  15.205  42.160  22.918
  235   1H2*    C  21          1H2*        C  21  17.093  44.203  21.483
  236   2H2*    C  21          2H2*        C  21  18.402  43.511  20.480
  237   1H5*    G  22          1H5*        G  22  20.689  43.869  20.637
  238   2H5*    G  22          2H5*        G  22  21.983  44.893  21.271
  239    H4*    G  22           H4*        G  22  21.463  45.444  18.959
  240    H3*    G  22           H3*        G  22  21.716  47.373  20.913
  241    H1*    G  22           H1*        G  22  18.544  47.415  18.491
  242    H8     G  22           H8         G  22  18.029  46.645  22.261
  243    H1     G  22           H1         G  22  12.751  46.736  18.573
  244   1H2     G  22          1H2         G  22  13.352  47.017  16.452
  245   2H2     G  22          2H2         G  22  15.073  47.022  16.038
  246    H3T    G  22           H3T        G  22  21.137  47.890  18.157
  247   1H2*    G  22          1H2*        G  22  19.524  47.883  21.304
  248   2H2*    G  22          2H2*        G  22  19.675  48.921  19.869
  249    H6   TBC  23           H6       THB  23  10.082  29.719  15.234
  250    H2   TBC  23           H2       THB  23   6.072  30.947  22.269
  251    H5   TBC  23           H5       THB  23   7.742  30.096  15.816
  252   2H7   TBC  23          2H7       THB  23  12.396  28.306  14.973
  253    H1   TBC  23           H1       THB  23   8.457  30.716  22.920
  254    H3   TBC  23           H3       THB  23   5.413  30.799  19.898
  255    H4   TBC  23           H4       THB  23   6.016  30.500  17.553
  256    H12  TBC  23           H12      THB  23  10.797  30.360  22.289
  257    H11  TBC  23           H11      THB  23  12.494  29.911  20.618
  258   1H7   TBC  23          1H7       THB  23  12.525  30.053  14.745
  259   1H8   TBC  23          1H8       THB  23  14.459  30.204  16.177
  260   2H8   TBC  23          2H8       THB  23  14.720  28.811  15.081
  261    H9   TBC  23           H9       THB  23  15.177  28.300  17.474
  262    HO9  TBC  23           HO9      THB  23  12.935  26.728  16.691
  263   1H10  TBC  23          1H10      THB  23  13.999  29.697  18.834
  Start of MODEL    2
    1   1H5*    C   1          1H5*        C   1   6.702  50.017  16.857
    2   2H5*    C   1          2H5*        C   1   5.424  49.932  15.739
    3    H4*    C   1           H4*        C   1   7.080  49.229  14.354
    4    H3*    C   1           H3*        C   1   5.711  46.877  15.068
    5    H1*    C   1           H1*        C   1   9.767  47.028  15.558
    6   1H4     C   1          1H4         C   1   8.873  46.591  22.077
    7   2H4     C   1          2H4         C   1  10.628  46.561  21.799
    8    H5     C   1           H5         C   1   7.184  46.349  20.259
    9    H6     C   1           H6         C   1   6.941  46.851  17.949
   10    H5T    C   1           H5T        C   1   5.032  49.001  17.911
   11   1H2*    C   1          1H2*        C   1   7.343  45.681  16.067
   12   2H2*    C   1          2H2*        C   1   8.303  45.822  14.590
   13   1H5*    G   2          1H5*        G   2   9.025  46.668  12.119
   14   2H5*    G   2          2H5*        G   2   8.554  45.926  10.575
   15    H4*    G   2           H4*        G   2  10.832  45.410  10.987
   16    H3*    G   2           H3*        G   2   8.938  43.329  10.533
   17    H1*    G   2           H1*        G   2  11.720  43.183  13.336
   18    H8     G   2           H8         G   2   7.952  43.218  14.490
   19    H1     G   2           H1         G   2  12.365  43.966  19.060
   20   1H2     G   2          1H2         G   2  14.425  44.123  17.983
   21   2H2     G   2          2H2         G   2  14.504  44.250  16.201
   22   1H2*    G   2          1H2*        G   2   8.794  42.580  12.611
   23   2H2*    G   2          2H2*        G   2  10.208  41.613  12.238
   24   1H5*    G   3          1H5*        G   3  13.522  42.693  10.998
   25   2H5*    G   3          2H5*        G   3  14.152  41.658   9.751
   26    H4*    G   3           H4*        G   3  15.599  41.160  11.322
   27    H3*    G   3           H3*        G   3  13.947  39.045  10.836
   28    H1*    G   3           H1*        G   3  15.254  40.116  14.435
   29    H8     G   3           H8         G   3  11.522  40.604  13.533
   30    H1     G   3           H1         G   3  12.597  40.613  19.866
   31   1H2     G   3          1H2         G   3  14.764  40.616  20.368
   32   2H2     G   3          2H2         G   3  15.890  40.805  19.060
   33   1H2*    G   3          1H2*        G   3  12.952  38.895  12.885
   34   2H2*    G   3          2H2*        G   3  14.491  38.169  13.438
   35   1H5*    T   4          1H5*        T   4  17.427  38.918  13.886
   36   2H5*    T   4          2H5*        T   4  18.672  37.809  13.405
   37    H4*    T   4           H4*        T   4  18.778  37.987  15.674
   38    H3*    T   4           H3*        T   4  18.236  35.387  14.817
   39   1H2*    T   4          1H2*        T   4  16.075  35.324  15.525
   40   2H2*    T   4          2H2*        T   4  16.917  34.871  17.061
   41    H1*    T   4           H1*        T   4  16.735  37.005  17.915
   42    H3     T   4           H3         T   4  12.322  37.513  19.082
   43   1H5M    T   4          1H5M        T   4  11.106  37.458  14.625
   44   2H5M    T   4          2H5M        T   4  12.477  36.701  13.822
   45   3H5M    T   4          3H5M        T   4  11.317  35.697  14.806
   46    H6     T   4           H6         T   4  14.469  36.633  14.961
   47   1H5*    C   5          1H5*        C   5  18.208  35.436  18.870
   48   2H5*    C   5          2H5*        C   5  19.766  35.084  19.654
   49    H4*    C   5           H4*        C   5  18.655  34.081  21.277
   50    H3*    C   5           H3*        C   5  17.960  32.184  19.148
   51    H1*    C   5           H1*        C   5  15.341  33.723  21.565
   52   1H4     C   5          1H4         C   5  11.509  32.978  16.354
   53   2H4     C   5          2H4         C   5  10.719  33.732  17.688
   54    H5     C   5           H5         C   5  14.074  32.798  16.387
   55    H6     C   5           H6         C   5  15.944  32.768  17.920
   56   1H2*    C   5          1H2*        C   5  16.029  31.390  20.257
   57   2H2*    C   5          2H2*        C   5  16.683  31.912  21.825
   58   1H5*    A   6          1H5*       +A   6  18.590  30.308  22.720
   59   2H5*    A   6          2H5*       +A   6  20.066  31.113  23.225
   60    H4*    A   6           H4*       +A   6  20.183  29.476  24.789
   61    H3*    A   6           H3*       +A   6  21.314  27.848  23.003
   62    H1*    A   6           H1*       +A   6  17.620  26.763  23.911
   63    H8     A   6           H8        +A   6  18.231  28.959  20.597
   64   1H6     A   6          H61        +A   6  12.230  27.940  19.529
   65    H2     A   6           H2        +A   6  13.231  26.091  23.337
   66   1H2*    A   6          1H2*       +A   6  19.582  27.164  21.674
   67   2H2*    A   6          2H2*       +A   6  19.476  25.844  22.808
   68   1H5*    C   7          1H5*        C   7  18.561  25.199  25.601
   69   2H5*    C   7          2H5*        C   7  19.447  23.971  26.556
   70    H4*    C   7           H4*        C   7  17.766  22.622  25.721
   71    H3*    C   7           H3*        C   7  20.031  22.330  23.808
   72    H1*    C   7           H1*        C   7  16.208  21.986  23.909
   73   1H4     C   7          1H4         C   7  14.349  25.536  18.436
   74   2H4     C   7          2H4         C   7  13.273  24.283  19.050
   75    H5     C   7           H5         C   7  16.741  25.651  19.824
   76    H6     C   7           H6         C   7  17.848  24.519  21.774
   77   1H2*    C   7          1H2*        C   7  18.627  22.463  22.089
   78   2H2*    C   7          2H2*        C   7  17.930  20.968  22.532
   79   1H5*    G   8          1H5*        G   8  17.007  21.046  26.760
   80   2H5*    G   8          2H5*        G   8  17.605  20.279  28.292
   81    H4*    G   8           H4*        G   8  15.519  19.254  28.121
   82    H3*    G   8           H3*        G   8  17.581  17.568  27.604
   83    H1*    G   8           H1*        G   8  14.317  17.698  25.355
   84    H8     G   8           H8         G   8  17.581  18.487  23.533
   85    H1     G   8           H1         G   8  12.190  20.128  20.505
   86   1H2     G   8          1H2         G   8  10.471  19.544  21.797
   87   2H2     G   8          2H2         G   8  10.797  18.760  23.337
   88   1H2*    G   8          1H2*        G   8  17.328  17.379  25.201
   89   2H2*    G   8          2H2*        G   8  16.158  16.198  25.685
   90   1H5*    A   9          1H5*        A   9  12.977  16.449  27.378
   91   2H5*    A   9          2H5*        A   9  12.690  15.102  28.495
   92    H4*    A   9           H4*        A   9  10.958  14.794  26.925
   93    H3*    A   9           H3*        A   9  12.752  12.754  27.291
   94    H1*    A   9           H1*        A   9  11.309  13.859  23.974
   95    H8     A   9           H8         A   9  15.035  14.871  24.357
   96   1H6     A   9          H61         A   9  14.590  17.699  18.815
   97   2H6     A   9          H62         A   9  15.731  17.390  20.107
   98    H2     A   9           H2         A   9  10.731  16.336  19.792
   99   1H2*    A   9          1H2*        A   9  13.983  13.246  25.320
  100   2H2*    A   9          2H2*        A   9  12.723  12.175  24.611
  101   1H5*    G  10          1H5*        G  10   9.038  12.487  24.247
  102   2H5*    G  10          2H5*        G  10   8.233  10.986  24.788
  103    H4*    G  10           H4*        G  10   7.620  11.553  22.566
  104    H3*    G  10           H3*        G  10   8.860   9.058  23.000
  105    H1*    G  10           H1*        G  10   9.167  11.333  20.053
  106    H8     G  10           H8         G  10  12.405  11.330  22.116
  107    H1     G  10           H1         G  10  13.026  14.101  16.405
  108   1H2     G  10          1H2         G  10  11.222  13.601  15.177
  109   2H2     G  10          2H2         G  10   9.920  12.680  15.971
  110   1H2*    G  10          1H2*        G  10  10.873   9.518  21.825
  111   2H2*    G  10          2H2*        G  10   9.836   9.084  20.462
  112   1H5*    G  11          1H5*        G  11   7.040  10.086  18.644
  113   2H5*    G  11          2H5*        G  11   5.969   8.738  18.440
  114    H4*    G  11           H4*        G  11   6.517   9.480  16.211
  115    H3*    G  11           H3*        G  11   7.589   6.806  16.989
  116    H1*    G  11           H1*        G  11   9.411   9.679  14.789
  117    H8     G  11           H8         G  11  10.321   8.760  18.467
  118    H1     G  11           H1         G  11  15.268  11.056  15.093
  119   1H2     G  11          1H2         G  11  14.666  11.471  13.026
  120   2H2     G  11          2H2         G  11  13.053  11.204  12.480
  121    H3T    G  11           H3T        G  11   7.205   6.850  14.412
  122   1H2*    G  11          1H2*        G  11   9.758   7.186  16.396
  123   2H2*    G  11          2H2*        G  11   9.228   7.307  14.707
  124   1H5*    C  12          1H5*        C  12  22.179  14.075  11.324
  125   2H5*    C  12          2H5*        C  12  21.741  15.249  10.082
  126    H4*    C  12           H4*        C  12  20.713  13.162   9.425
  127    H3*    C  12           H3*        C  12  19.220  15.470   9.916
  128    H1*    C  12           H1*        C  12  18.027  11.995  10.861
  129   1H4     C  12          1H4         C  12  18.181  11.726  17.471
  130   2H4     C  12          2H4         C  12  16.681  11.042  16.863
  131    H5     C  12           H5         C  12  19.771  12.836  15.869
  132    H6     C  12           H6         C  12  20.069  13.474  13.537
  133    H5T    C  12           H5T        C  12  20.426  16.326  11.473
  134   1H2*    C  12          1H2*        C  12  18.399  14.808  11.962
  135   2H2*    C  12          2H2*        C  12  17.095  14.060  10.998
  136   1H5*    C  13          1H5*        C  13  15.672  12.812   9.107
  137   2H5*    C  13          2H5*        C  13  14.917  13.604   7.627
  138    H4*    C  13           H4*        C  13  13.045  13.076   9.023
  139    H3*    C  13           H3*        C  13  13.431  15.790   8.494
  140    H1*    C  13           H1*        C  13  12.373  14.404  11.673
  141   1H4     C  13          1H4         C  13  17.126  15.327  16.304
  142   2H4     C  13          2H4         C  13  15.656  14.563  16.930
  143    H5     C  13           H5         C  13  17.201  15.669  13.919
  144    H6     C  13           H6         C  13  15.920  15.638  11.802
  145   1H2*    C  13          1H2*        C  13  14.526  16.233  10.497
  146   2H2*    C  13          2H2*        C  13  12.863  16.710  10.858
  147   1H5*    T  14          1H5*        T  14   9.962  14.458  11.536
  148   2H5*    T  14          2H5*        T  14   8.539  15.024  10.651
  149    H4*    T  14           H4*        T  14   7.893  14.994  12.830
  150    H3*    T  14           H3*        T  14   8.196  17.606  11.662
  151   1H2*    T  14          1H2*        T  14   9.975  18.186  12.914
  152   2H2*    T  14          2H2*        T  14   8.750  18.845  13.956
  153    H1*    T  14           H1*        T  14   8.853  16.716  15.382
  154    H3     T  14           H3         T  14  12.390  17.084  18.024
  155   1H5M    T  14          1H5M        T  14  15.342  17.910  14.372
  156   2H5M    T  14          2H5M        T  14  14.238  18.238  13.071
  157   3H5M    T  14          3H5M        T  14  14.310  19.398  14.459
  158    H6     T  14           H6         T  14  11.894  17.686  13.315
  159   1H5*    C  15          1H5*        C  15   5.847  16.921  15.809
  160   2H5*    C  15          2H5*        C  15   4.345  17.955  15.719
  161    H4*    C  15           H4*        C  15   5.137  17.923  18.073
  162    H3*    C  15           H3*        C  15   4.919  20.433  16.716
  163    H1*    C  15           H1*        C  15   7.295  19.034  19.467
  164   1H4     C  15          1H4         C  15  13.102  20.856  16.724
  165   2H4     C  15          2H4         C  15  13.419  20.720  18.425
  166    H5     C  15           H5         C  15  11.112  20.541  15.674
  167    H6     C  15           H6         C  15   8.755  19.730  16.085
  168   1H2*    C  15          1H2*        C  15   6.982  21.277  17.409
  169   2H2*    C  15          2H2*        C  15   6.446  21.202  19.034
  170   1H5*    G  16          1H5*        G  16   4.889  20.025  21.332
  171   2H5*    G  16          2H5*        G  16   3.335  20.697  21.719
  172    H4*    G  16           H4*        G  16   4.776  20.866  23.766
  173    H3*    G  16           H3*        G  16   3.242  22.905  22.774
  174    H1*    G  16           H1*        G  16   6.902  23.596  23.530
  175    H8     G  16           H8         G  16   5.993  23.744  19.868
  176    H1     G  16           H1         G  16  12.332  23.275  21.093
  177   1H2     G  16          1H2         G  16  12.598  22.529  23.057
  178   2H2     G  16          2H2         G  16  11.308  22.399  24.226
  179   1H2*    G  16          1H2*        G  16   4.761  24.027  21.481
  180   2H2*    G  16          2H2*        G  16   5.190  24.900  22.939
  181   1H5*    T  17          1H5*        T  17   5.813  24.730  25.580
  182   2H5*    T  17          2H5*        T  17   5.190  25.612  26.859
  183    H4*    T  17           H4*        T  17   6.855  27.093  26.265
  184    H3*    T  17           H3*        T  17   4.687  28.092  24.585
  185   1H2*    T  17          1H2*        T  17   6.095  28.719  22.939
  186   2H2*    T  17          2H2*        T  17   7.141  29.544  24.020
  187    H1*    T  17           H1*        T  17   8.477  27.817  24.470
  188    H3     T  17           H3         T  17  11.291  27.691  21.149
  189   1H5M    T  17          1H5M        T  17   6.550  26.365  18.986
  190   2H5M    T  17          2H5M        T  17   7.023  27.984  18.774
  191   3H5M    T  17          3H5M        T  17   8.023  26.786  17.945
  192    H6     T  17           H6         T  17   6.511  27.153  21.356
  193   1H5*    G  18          1H5*        G  18   3.288  31.937  24.586
  194   2H5*    G  18          2H5*        G  18   4.330  30.546  24.093
  195    H4*    G  18           H4*        G  18   6.002  31.541  25.874
  196    H3*    G  18           H3*        G  18   3.938  33.484  26.228
  197    H1*    G  18           H1*        G  18   7.248  33.847  24.802
  198    H8     G  18           H8         G  18   4.985  34.878  21.789
  199    H1     G  18           H1         G  18  11.091  33.812  20.216
  200   1H2     G  18          1H2         G  18  12.250  33.972  22.414
  201   2H2     G  18          2H2         G  18  11.262  33.767  23.898
  202   1H2*    G  18          1H2*        G  18   4.324  34.389  24.018
  203   2H2*    G  18          2H2*        G  18   5.412  35.370  25.108
  204   1H5*    A  19          1H5*        A  19   8.704  33.409  26.898
  205   2H5*    A  19          2H5*        A  19   8.736  34.164  28.465
  206    H4*    A  19           H4*        A  19  10.824  34.292  27.621
  207    H3*    A  19           H3*        A  19   9.615  36.638  28.567
  208    H1*    A  19           H1*        A  19  11.788  36.714  25.204
  209    H8     A  19           H8         A  19   7.959  36.945  24.855
  210   1H6     A  19          H61         A  19   9.498  37.444  18.835
  211   2H6     A  19          H62         A  19   8.122  37.666  19.960
  212    H2     A  19           H2         A  19  13.149  36.764  21.116
  213   1H2*    A  19          1H2*        A  19   9.206  37.677  26.411
  214   2H2*    A  19          2H2*        A  19  10.902  38.151  26.728
  215   1H5*    C  20          1H5*        C  20  13.948  36.483  27.105
  216   2H5*    C  20          2H5*        C  20  15.020  37.166  28.302
  217    H4*    C  20           H4*        C  20  16.118  37.700  26.268
  218    H3*    C  20           H3*        C  20  15.081  39.817  27.839
  219    H1*    C  20           H1*        C  20  15.187  39.585  24.065
  220   1H4     C  20          1H4         C  20   9.084  40.623  21.783
  221   2H4     C  20          2H4         C  20  10.160  40.693  20.380
  222    H5     C  20           H5         C  20   9.788  40.339  23.931
  223    H6     C  20           H6         C  20  11.616  39.594  25.421
  224   1H2*    C  20          1H2*        C  20  13.333  40.142  26.386
  225   2H2*    C  20          2H2*        C  20  14.404  41.295  25.591
  226   1H5*    C  21          1H5*        C  21  16.991  40.391  22.917
  227   2H5*    C  21          2H5*        C  21  18.386  40.348  23.991
  228    H4*    C  21           H4*        C  21  19.092  41.971  22.491
  229    H3*    C  21           H3*        C  21  17.610  43.442  24.607
  230    H1*    C  21           H1*        C  21  16.764  44.040  20.745
  231   1H4     C  21          1H4         C  21  10.532  43.487  22.605
  232   2H4     C  21          2H4         C  21  10.717  43.871  20.913
  233    H5     C  21           H5         C  21  12.503  43.011  24.027
  234    H6     C  21           H6         C  21  15.054  42.892  23.903
  235   1H2*    C  21          1H2*        C  21  16.625  44.957  23.446
  236   2H2*    C  21          2H2*        C  21  18.023  45.097  22.291
  237   1H5*    G  22          1H5*        G  22  20.377  45.413  22.122
  238   2H5*    G  22          2H5*        G  22  21.583  46.419  22.901
  239    H4*    G  22           H4*        G  22  20.864  47.310  20.617
  240    H3*    G  22           H3*        G  22  20.989  48.868  22.877
  241    H1*    G  22           H1*        G  22  17.934  48.898  20.479
  242    H8     G  22           H8         G  22  17.153  47.491  24.024
  243    H1     G  22           H1         G  22  12.158  46.959  20.076
  244   1H2     G  22          1H2         G  22  12.914  47.263  17.994
  245   2H2     G  22          2H2         G  22  14.585  47.704  17.738
  246    H3T    G  22           H3T        G  22  20.392  49.459  20.113
  247   1H2*    G  22          1H2*        G  22  18.823  48.841  23.471
  248   2H2*    G  22          2H2*        G  22  18.663  50.185  22.325
  249    H6   TBC  23           H6       THB  23  10.560  29.725  15.345
  250    H2   TBC  23           H2       THB  23   5.789  31.155  22.003
  251    H5   TBC  23           H5       THB  23   8.047  29.985  15.761
  252   2H7   TBC  23          2H7       THB  23  12.788  28.367  15.507
  253    H1   TBC  23           H1       THB  23   8.211  30.998  22.822
  254    H3   TBC  23           H3       THB  23   5.414  30.867  19.558
  255    H4   TBC  23           H4       THB  23   6.208  30.474  17.373
  256    H12  TBC  23           H12      THB  23  10.491  30.828  22.417
  257    H11  TBC  23           H11      THB  23  12.401  30.375  20.983
  258   1H7   TBC  23          1H7       THB  23  13.064  30.067  15.050
  259   1H8   TBC  23          1H8       THB  23  14.727  30.415  16.702
  260   2H8   TBC  23          2H8       THB  23  15.138  28.914  15.784
  261    H9   TBC  23           H9       THB  23  15.336  28.573  18.127
  262    HO9  TBC  23           HO9      THB  23  13.460  26.988  16.758
  263   1H10  TBC  23          1H10      THB  23  14.025  30.061  19.333
  Start of MODEL    3
    1   1H5*    C   1          1H5*        C   1   7.954  50.236  14.594
    2   2H5*    C   1          2H5*        C   1   6.564  49.659  13.671
    3    H4*    C   1           H4*        C   1   8.561  49.170  12.428
    4    H3*    C   1           H3*        C   1   6.831  47.061  13.255
    5    H1*    C   1           H1*        C   1  10.835  46.738  13.713
    6   1H4     C   1          1H4         C   1   9.958  46.302  20.203
    7   2H4     C   1          2H4         C   1  11.654  46.662  19.918
    8    H5     C   1           H5         C   1   8.332  46.190  18.489
    9    H6     C   1           H6         C   1   7.995  46.282  16.091
   10    H5T    C   1           H5T        C   1   7.757  48.454  15.943
   11   1H2*    C   1          1H2*        C   1   8.218  45.553  14.164
   12   2H2*    C   1          2H2*        C   1   9.266  45.567  12.750
   13   1H5*    G   2          1H5*        G   2   9.956  45.666  10.254
   14   2H5*    G   2          2H5*        G   2   9.196  44.820   8.899
   15    H4*    G   2           H4*        G   2  11.232  43.723   9.343
   16    H3*    G   2           H3*        G   2   8.947  42.179   9.449
   17    H1*    G   2           H1*        G   2  11.717  41.867  12.155
   18    H8     G   2           H8         G   2   8.361  43.065  13.601
   19    H1     G   2           H1         G   2  13.251  43.288  17.731
   20   1H2     G   2          1H2         G   2  15.114  42.788  16.667
   21   2H2     G   2          2H2         G   2  15.103  42.557  14.896
   22   1H2*    G   2          1H2*        G   2   8.729  42.283  11.733
   23   2H2*    G   2          2H2*        G   2   9.639  40.764  11.658
   24   1H5*    G   3          1H5*        G   3  13.149  40.837  10.521
   25   2H5*    G   3          2H5*        G   3  13.615  39.440   9.546
   26    H4*    G   3           H4*        G   3  15.012  39.469  11.433
   27    H3*    G   3           H3*        G   3  13.315  37.221  11.059
   28    H1*    G   3           H1*        G   3  14.420  38.821  14.426
   29    H8     G   3           H8         G   3  10.723  39.643  13.485
   30    H1     G   3           H1         G   3  12.154  39.822  19.760
   31   1H2     G   3          1H2         G   3  14.307  39.309  20.039
   32   2H2     G   3          2H2         G   3  15.289  39.007  18.600
   33   1H2*    G   3          1H2*        G   3  12.069  37.571  12.951
   34   2H2*    G   3          2H2*        G   3  13.439  36.758  13.764
   35   1H5*    T   4          1H5*        T   4  16.982  37.414  13.852
   36   2H5*    T   4          2H5*        T   4  18.030  36.027  13.502
   37    H4*    T   4           H4*        T   4  18.361  36.846  15.756
   38    H3*    T   4           H3*        T   4  17.959  34.165  15.087
   39   1H2*    T   4          1H2*        T   4  15.819  33.934  15.957
   40   2H2*    T   4          2H2*        T   4  16.681  33.717  17.513
   41    H1*    T   4           H1*        T   4  16.364  35.925  18.158
   42    H3     T   4           H3         T   4  12.148  36.521  19.463
   43   1H5M    T   4          1H5M        T   4  11.682  34.467  14.567
   44   2H5M    T   4          2H5M        T   4  10.323  35.066  15.528
   45   3H5M    T   4          3H5M        T   4  11.210  36.195  14.523
   46    H6     T   4           H6         T   4  14.035  35.215  15.238
   47   1H5*    C   5          1H5*        C   5  18.224  34.552  19.215
   48   2H5*    C   5          2H5*        C   5  19.623  33.936  20.094
   49    H4*    C   5           H4*        C   5  18.204  32.642  21.343
   50    H3*    C   5           H3*        C   5  17.468  31.443  18.624
   51    H1*    C   5           H1*        C   5  15.272  32.346  21.594
   52   1H4     C   5          1H4         C   5  10.673  32.374  16.960
   53   2H4     C   5          2H4         C   5  10.137  33.155  18.445
   54    H5     C   5           H5         C   5  13.120  31.980  16.637
   55    H6     C   5           H6         C   5  15.265  31.864  17.854
   56   1H2*    C   5          1H2*        C   5  15.715  30.347  19.602
   57   2H2*    C   5          2H2*        C   5  16.397  30.458  21.244
   58   1H5*    A   6          1H5*       +A   6  18.263  29.754  22.341
   59   2H5*    A   6          2H5*       +A   6  19.628  30.535  23.083
   60    H4*    A   6           H4*       +A   6  19.543  29.000  24.665
   61    H3*    A   6           H3*       +A   6  21.066  27.521  23.015
   62    H1*    A   6           H1*       +A   6  17.481  26.022  23.823
   63    H8     A   6           H8        +A   6  17.932  27.987  20.444
   64   1H6     A   6          H61        +A   6  11.850  27.088  19.640
   65    H2     A   6           H2        +A   6  12.896  25.482  23.522
   66   1H2*    A   6          1H2*       +A   6  19.359  26.767  21.611
   67   2H2*    A   6          2H2*       +A   6  19.407  25.383  22.697
   68   1H5*    C   7          1H5*        C   7  18.653  25.017  25.520
   69   2H5*    C   7          2H5*        C   7  19.513  23.888  26.563
   70    H4*    C   7           H4*        C   7  17.814  22.543  25.785
   71    H3*    C   7           H3*        C   7  20.264  22.037  24.210
   72    H1*    C   7           H1*        C   7  16.630  21.719  23.629
   73   1H4     C   7          1H4         C   7  14.302  25.096  18.397
   74   2H4     C   7          2H4         C   7  13.180  24.065  19.314
   75    H5     C   7           H5         C   7  16.752  25.017  19.284
   76    H6     C   7           H6         C   7  18.148  24.063  21.097
   77   1H2*    C   7          1H2*        C   7  19.226  22.490  22.237
   78   2H2*    C   7          2H2*        C   7  18.541  20.850  22.449
   79   1H5*    G   8          1H5*        G   8  17.693  21.104  27.532
   80   2H5*    G   8          2H5*        G   8  18.058  20.076  28.913
   81    H4*    G   8           H4*        G   8  15.778  19.791  28.528
   82    H3*    G   8           H3*        G   8  17.267  17.465  28.052
   83    H1*    G   8           H1*        G   8  14.243  18.639  26.011
   84    H8     G   8           H8         G   8  17.544  18.845  23.960
   85    H1     G   8           H1         G   8  12.191  19.927  20.611
   86   1H2     G   8          1H2         G   8  10.464  19.517  21.881
   87   2H2     G   8          2H2         G   8  10.646  19.350  23.638
   88   1H2*    G   8          1H2*        G   8  17.105  17.613  25.731
   89   2H2*    G   8          2H2*        G   8  15.624  16.668  26.021
   90   1H5*    A   9          1H5*        A   9  12.733  17.377  27.283
   91   2H5*    A   9          2H5*        A   9  12.003  16.152  28.325
   92    H4*    A   9           H4*        A   9  10.620  16.238  26.467
   93    H3*    A   9           H3*        A   9  12.002  13.788  26.788
   94    H1*    A   9           H1*        A   9  10.926  15.497  23.575
   95    H8     A   9           H8         A   9  14.750  15.665  24.109
   96   1H6     A   9          H61         A   9  15.011  17.561  18.268
   97   2H6     A   9          H62         A   9  15.894  17.155  19.756
   98    H2     A   9           H2         A   9  10.793  16.784  19.148
   99   1H2*    A   9          1H2*        A   9  13.350  14.172  24.930
  100   2H2*    A   9          2H2*        A   9  12.006  13.351  24.095
  101   1H5*    G  10          1H5*        G  10   8.492  14.178  23.575
  102   2H5*    G  10          2H5*        G  10   7.397  12.807  23.762
  103    H4*    G  10           H4*        G  10   7.367  13.605  21.496
  104    H3*    G  10           H3*        G  10   8.020  10.846  21.913
  105    H1*    G  10           H1*        G  10   9.154  13.294  19.189
  106    H8     G  10           H8         G  10  11.999  12.606  21.727
  107    H1     G  10           H1         G  10  13.817  14.662  15.909
  108   1H2     G  10          1H2         G  10  11.970  14.874  14.605
  109   2H2     G  10          2H2         G  10  10.421  14.540  15.397
  110   1H2*    G  10          1H2*        G  10  10.164  11.068  21.025
  111   2H2*    G  10          2H2*        G  10   9.306  10.896  19.475
  112   1H5*    G  11          1H5*        G  11   7.276  12.661  17.578
  113   2H5*    G  11          2H5*        G  11   5.773  11.867  17.092
  114    H4*    G  11           H4*        G  11   6.855  12.342  15.067
  115    H3*    G  11           H3*        G  11   6.510   9.620  15.689
  116    H1*    G  11           H1*        G  11   9.593  11.154  14.011
  117    H8     G  11           H8         G  11  10.328  10.089  17.695
  118    H1     G  11           H1         G  11  15.382  11.744  14.114
  119   1H2     G  11          1H2         G  11  14.719  12.161  12.051
  120   2H2     G  11          2H2         G  11  12.981  12.192  11.686
  121    H3T    G  11           H3T        G  11   6.730   9.365  13.407
  122   1H2*    G  11          1H2*        G  11   8.755   9.217  16.220
  123   2H2*    G  11          2H2*        G  11   8.860   8.913  14.454
  124   1H5*    C  12          1H5*        C  12  22.029  13.126   8.603
  125   2H5*    C  12          2H5*        C  12  21.993  14.823   8.082
  126    H4*    C  12           H4*        C  12  19.721  13.867   8.128
  127    H3*    C  12           H3*        C  12  20.484  16.173   9.809
  128    H1*    C  12           H1*        C  12  17.787  13.397  10.052
  129   1H4     C  12          1H4         C  12  18.518  11.880  16.496
  130   2H4     C  12          2H4         C  12  16.921  11.448  15.913
  131    H5     C  12           H5         C  12  20.105  13.017  14.994
  132    H6     C  12           H6         C  12  20.453  13.751  12.659
  133    H5T    C  12           H5T        C  12  22.166  13.872  10.761
  134   1H2*    C  12          1H2*        C  12  19.239  15.575  11.572
  135   2H2*    C  12          2H2*        C  12  17.774  15.637  10.541
  136   1H5*    C  13          1H5*        C  13  16.312  15.857   8.186
  137   2H5*    C  13          2H5*        C  13  15.988  17.300   7.210
  138    H4*    C  13           H4*        C  13  13.903  16.575   8.069
  139    H3*    C  13           H3*        C  13  14.746  19.148   8.756
  140    H1*    C  13           H1*        C  13  13.023  16.721  11.164
  141   1H4     C  13          1H4         C  13  17.385  15.736  16.029
  142   2H4     C  13          2H4         C  13  15.887  14.945  16.440
  143    H5     C  13           H5         C  13  17.833  16.445  13.734
  144    H6     C  13           H6         C  13  16.713  17.086  11.632
  145   1H2*    C  13          1H2*        C  13  15.412  18.611  10.911
  146   2H2*    C  13          2H2*        C  13  13.722  19.000  11.267
  147   1H5*    T  14          1H5*        T  14  10.673  17.392  10.514
  148   2H5*    T  14          2H5*        T  14   9.511  18.451   9.718
  149    H4*    T  14           H4*        T  14   8.415  17.629  11.631
  150    H3*    T  14           H3*        T  14   8.745  20.392  11.514
  151   1H2*    T  14          1H2*        T  14  10.562  20.497  12.961
  152   2H2*    T  14          2H2*        T  14   9.281  20.626  14.181
  153    H1*    T  14           H1*        T  14   9.323  18.329  14.682
  154    H3     T  14           H3         T  14  12.723  17.576  17.438
  155   1H5M    T  14          1H5M        T  14  15.544  20.199  14.711
  156   2H5M    T  14          2H5M        T  14  15.785  18.663  13.936
  157   3H5M    T  14          3H5M        T  14  14.921  19.952  13.056
  158    H6     T  14           H6         T  14  12.520  19.414  12.994
  159   1H5*    C  15          1H5*        C  15   6.363  18.350  15.122
  160   2H5*    C  15          2H5*        C  15   4.839  19.235  15.305
  161    H4*    C  15           H4*        C  15   5.446  18.262  17.453
  162    H3*    C  15           H3*        C  15   4.981  21.022  17.138
  163    H1*    C  15           H1*        C  15   7.656  19.441  19.363
  164   1H4     C  15          1H4         C  15  13.517  21.483  16.973
  165   2H4     C  15          2H4         C  15  13.574  20.735  18.579
  166    H5     C  15           H5         C  15  11.244  21.645  15.877
  167    H6     C  15           H6         C  15   8.854  21.037  16.212
  168   1H2*    C  15          1H2*        C  15   7.150  21.722  17.400
  169   2H2*    C  15          2H2*        C  15   6.773  21.616  19.139
  170   1H5*    G  16          1H5*        G  16   5.483  20.061  21.958
  171   2H5*    G  16          2H5*        G  16   3.793  20.314  22.383
  172    H4*    G  16           H4*        G  16   4.926  20.709  24.364
  173    H3*    G  16           H3*        G  16   3.529  22.842  23.399
  174    H1*    G  16           H1*        G  16   7.372  23.426  24.362
  175    H8     G  16           H8         G  16   6.373  23.424  20.629
  176    H1     G  16           H1         G  16  12.680  23.036  21.723
  177   1H2     G  16          1H2         G  16  12.996  22.519  23.853
  178   2H2     G  16          2H2         G  16  11.640  22.527  24.991
  179   1H2*    G  16          1H2*        G  16   5.222  23.953  22.323
  180   2H2*    G  16          2H2*        G  16   5.477  24.721  23.880
  181   1H5*    T  17          1H5*        T  17   6.114  24.470  26.400
  182   2H5*    T  17          2H5*        T  17   5.424  25.439  27.698
  183    H4*    T  17           H4*        T  17   7.152  26.777  26.968
  184    H3*    T  17           H3*        T  17   4.672  27.713  25.550
  185   1H2*    T  17          1H2*        T  17   5.827  28.384  23.741
  186   2H2*    T  17          2H2*        T  17   6.864  29.401  24.771
  187    H1*    T  17           H1*        T  17   8.464  27.774  25.093
  188    H3     T  17           H3         T  17  11.026  26.812  21.618
  189   1H5M    T  17          1H5M        T  17   6.622  25.635  19.400
  190   2H5M    T  17          2H5M        T  17   6.021  27.297  19.712
  191   3H5M    T  17          3H5M        T  17   7.426  27.033  18.675
  192    H6     T  17           H6         T  17   6.254  27.037  22.121
  193   1H5*    G  18          1H5*        G  18   3.380  31.581  25.420
  194   2H5*    G  18          2H5*        G  18   4.516  30.298  25.050
  195    H4*    G  18           H4*        G  18   6.041  31.355  26.861
  196    H3*    G  18           H3*        G  18   3.989  33.298  27.175
  197    H1*    G  18           H1*        G  18   7.330  33.711  25.505
  198    H8     G  18           H8         G  18   4.623  34.165  22.720
  199    H1     G  18           H1         G  18  10.695  33.550  20.735
  200   1H2     G  18          1H2         G  18  11.994  33.372  22.526
  201   2H2     G  18          2H2         G  18  11.263  33.302  24.140
  202   1H2*    G  18          1H2*        G  18   4.357  34.194  24.994
  203   2H2*    G  18          2H2*        G  18   5.486  35.216  25.938
  204   1H5*    A  19          1H5*        A  19   8.658  33.596  27.686
  205   2H5*    A  19          2H5*        A  19   8.874  34.265  29.314
  206    H4*    A  19           H4*        A  19  10.875  34.680  28.181
  207    H3*    A  19           H3*        A  19   9.353  36.935  29.029
  208    H1*    A  19           H1*        A  19  11.559  36.615  25.854
  209    H8     A  19           H8         A  19   7.710  36.946  25.203
  210   1H6     A  19          H61         A  19   9.552  36.681  19.299
  211   2H6     A  19          H62         A  19   8.128  36.771  20.342
  212    H2     A  19           H2         A  19  13.103  36.668  21.703
  213   1H2*    A  19          1H2*        A  19   8.938  37.734  26.936
  214   2H2*    A  19          2H2*        A  19  10.574  38.428  27.041
  215   1H5*    C  20          1H5*        C  20  13.667  36.949  27.760
  216   2H5*    C  20          2H5*        C  20  14.757  37.907  28.773
  217    H4*    C  20           H4*        C  20  15.614  37.721  26.532
  218    H3*    C  20           H3*        C  20  15.232  40.296  27.684
  219    H1*    C  20           H1*        C  20  15.030  39.206  24.089
  220   1H4     C  20          1H4         C  20   9.007  40.394  21.773
  221   2H4     C  20          2H4         C  20  10.062  40.386  20.387
  222    H5     C  20           H5         C  20   9.740  40.572  23.980
  223    H6     C  20           H6         C  20  11.613  39.907  25.443
  224   1H2*    C  20          1H2*        C  20  13.503  40.802  26.208
  225   2H2*    C  20          2H2*        C  20  14.842  41.383  25.196
  226   1H5*    C  21          1H5*        C  21  17.218  39.247  23.040
  227   2H5*    C  21          2H5*        C  21  18.752  39.622  23.823
  228    H4*    C  21           H4*        C  21  19.271  40.442  21.764
  229    H3*    C  21           H3*        C  21  17.762  42.719  23.067
  230    H1*    C  21           H1*        C  21  17.352  41.839  19.369
  231   1H4     C  21          1H4         C  21  11.382  43.674  21.501
  232   2H4     C  21          2H4         C  21  11.593  43.842  19.753
  233    H5     C  21           H5         C  21  13.325  43.009  22.881
  234    H6     C  21           H6         C  21  15.621  42.086  22.717
  235   1H2*    C  21          1H2*        C  21  17.717  43.909  21.126
  236   2H2*    C  21          2H2*        C  21  19.040  42.981  20.374
  237   1H5*    G  22          1H5*        G  22  21.103  43.797  20.870
  238   2H5*    G  22          2H5*        G  22  22.307  44.761  21.729
  239    H4*    G  22           H4*        G  22  22.132  45.530  19.501
  240    H3*    G  22           H3*        G  22  21.803  47.338  21.583
  241    H1*    G  22           H1*        G  22  19.076  47.257  18.571
  242    H8     G  22           H8         G  22  18.329  46.342  22.250
  243    H1     G  22           H1         G  22  13.272  46.399  18.266
  244   1H2     G  22          1H2         G  22  13.970  46.512  16.182
  245   2H2     G  22          2H2         G  22  15.688  46.295  15.836
  246    H3T    G  22           H3T        G  22  22.014  47.843  18.772
  247   1H2*    G  22          1H2*        G  22  19.619  47.886  21.437
  248   2H2*    G  22          2H2*        G  22  20.025  48.815  19.991
  249    H6   TBC  23           H6       THB  23   9.710  29.355  15.807
  250    H2   TBC  23           H2       THB  23   5.723  31.021  22.744
  251    H5   TBC  23           H5       THB  23   7.374  29.674  16.378
  252   2H7   TBC  23          2H7       THB  23  11.926  27.885  15.573
  253    H1   TBC  23           H1       THB  23   8.118  30.937  23.390
  254    H3   TBC  23           H3       THB  23   5.048  30.581  20.411
  255    H4   TBC  23           H4       THB  23   5.637  30.100  18.102
  256    H12  TBC  23           H12      THB  23  10.478  30.541  22.765
  257    H11  TBC  23           H11      THB  23  12.151  29.782  21.144
  258   1H7   TBC  23          1H7       THB  23  12.144  29.618  15.307
  259   1H8   TBC  23          1H8       THB  23  14.104  29.697  16.702
  260   2H8   TBC  23          2H8       THB  23  14.270  28.261  15.642
  261    H9   TBC  23           H9       THB  23  14.733  27.797  18.038
  262    HO9  TBC  23           HO9      THB  23  12.400  26.308  17.365
  263   1H10  TBC  23          1H10      THB  23  13.648  29.296  19.370
  Start of MODEL    4
    1   1H5*    C   1          1H5*        C   1   8.441  52.371  13.703
    2   2H5*    C   1          2H5*        C   1   7.212  51.746  12.589
    3    H4*    C   1           H4*        C   1   9.285  50.694  12.012
    4    H3*    C   1           H3*        C   1   7.103  49.096  13.154
    5    H1*    C   1           H1*        C   1  10.999  48.476  13.760
    6   1H4     C   1          1H4         C   1   9.498  48.048  20.182
    7   2H4     C   1          2H4         C   1  11.172  47.576  19.895
    8    H5     C   1           H5         C   1   8.097  48.859  18.363
    9    H6     C   1           H6         C   1   8.078  49.315  15.935
   10    H5T    C   1           H5T        C   1   6.928  51.807  15.134
   11   1H2*    C   1          1H2*        C   1   8.273  47.554  14.250
   12   2H2*    C   1          2H2*        C   1   9.371  47.285  12.887
   13   1H5*    G   2          1H5*        G   2   9.920  47.077  10.545
   14   2H5*    G   2          2H5*        G   2   9.191  46.090   9.277
   15    H4*    G   2           H4*        G   2  11.157  45.039  10.067
   16    H3*    G   2           H3*        G   2   8.747  43.542  10.317
   17    H1*    G   2           H1*        G   2  11.746  43.608  12.859
   18    H8     G   2           H8         G   2   8.357  45.094  14.152
   19    H1     G   2           H1         G   2  12.847  43.861  18.572
   20   1H2     G   2          1H2         G   2  14.719  43.217  17.516
   21   2H2     G   2          2H2         G   2  14.565  42.801  15.788
   22   1H2*    G   2          1H2*        G   2   8.741  43.422  12.604
   23   2H2*    G   2          2H2*        G   2   9.964  42.154  12.398
   24   1H5*    G   3          1H5*        G   3  13.127  42.303  11.047
   25   2H5*    G   3          2H5*        G   3  13.522  40.978   9.947
   26    H4*    G   3           H4*        G   3  14.942  40.836  11.867
   27    H3*    G   3           H3*        G   3  13.221  38.642  11.200
   28    H1*    G   3           H1*        G   3  14.318  39.873  14.741
   29    H8     G   3           H8         G   3  10.551  40.457  13.888
   30    H1     G   3           H1         G   3  11.957  40.166  20.158
   31   1H2     G   3          1H2         G   3  14.061  39.675  20.434
   32   2H2     G   3          2H2         G   3  15.041  39.290  19.024
   33   1H2*    G   3          1H2*        G   3  12.044  38.645  13.147
   34   2H2*    G   3          2H2*        G   3  13.476  37.855  13.855
   35   1H5*    T   4          1H5*        T   4  16.802  38.620  14.009
   36   2H5*    T   4          2H5*        T   4  17.992  37.441  13.439
   37    H4*    T   4           H4*        T   4  18.307  37.876  15.788
   38    H3*    T   4           H3*        T   4  17.909  35.230  14.828
   39   1H2*    T   4          1H2*        T   4  15.902  34.882  15.829
   40   2H2*    T   4          2H2*        T   4  16.829  34.572  17.303
   41    H1*    T   4           H1*        T   4  16.452  36.751  18.151
   42    H3     T   4           H3         T   4  12.137  36.656  19.590
   43   1H5M    T   4          1H5M        T   4  11.204  36.939  14.643
   44   2H5M    T   4          2H5M        T   4  12.037  35.382  14.390
   45   3H5M    T   4          3H5M        T   4  10.578  35.467  15.397
   46    H6     T   4           H6         T   4  14.141  36.150  15.240
   47   1H5*    C   5          1H5*        C   5  18.600  35.232  19.139
   48   2H5*    C   5          2H5*        C   5  19.917  34.180  19.662
   49    H4*    C   5           H4*        C   5  18.219  33.355  20.997
   50    H3*    C   5           H3*        C   5  17.936  31.782  18.366
   51    H1*    C   5           H1*        C   5  15.621  32.937  21.222
   52   1H4     C   5          1H4         C   5  10.909  32.989  16.546
   53   2H4     C   5          2H4         C   5  10.313  33.422  18.149
   54    H5     C   5           H5         C   5  13.378  32.643  16.259
   55    H6     C   5           H6         C   5  15.507  32.604  17.493
   56   1H2*    C   5          1H2*        C   5  15.990  30.935  19.055
   57   2H2*    C   5          2H2*        C   5  16.454  30.887  20.773
   58   1H5*    A   6          1H5*       +A   6  18.886  30.162  22.258
   59   2H5*    A   6          2H5*       +A   6  20.475  30.588  22.809
   60    H4*    A   6           H4*       +A   6  20.198  28.847  24.181
   61    H3*    A   6           H3*       +A   6  21.554  27.646  22.147
   62    H1*    A   6           H1*       +A   6  18.066  26.109  23.241
   63    H8     A   6           H8        +A   6  18.289  28.545  20.163
   64   1H6     A   6          H61        +A   6  12.317  27.319  19.123
   65    H2     A   6           H2        +A   6  13.453  25.232  22.758
   66   1H2*    A   6          1H2*       +A   6  19.714  27.004  20.877
   67   2H2*    A   6          2H2*       +A   6  19.846  25.536  21.845
   68   1H5*    C   7          1H5*        C   7  19.225  24.969  24.886
   69   2H5*    C   7          2H5*        C   7  20.258  23.861  25.753
   70    H4*    C   7           H4*        C   7  18.322  22.601  25.391
   71    H3*    C   7           H3*        C   7  20.581  21.782  23.724
   72    H1*    C   7           H1*        C   7  16.828  21.701  23.283
   73   1H4     C   7          1H4         C   7  14.906  25.393  18.042
   74   2H4     C   7          2H4         C   7  13.676  24.318  18.732
   75    H5     C   7           H5         C   7  17.278  25.102  19.001
   76    H6     C   7           H6         C   7  18.512  24.018  20.864
   77   1H2*    C   7          1H2*        C   7  19.432  22.167  21.755
   78   2H2*    C   7          2H2*        C   7  18.679  20.602  22.134
   79   1H5*    G   8          1H5*        G   8  17.807  21.334  27.250
   80   2H5*    G   8          2H5*        G   8  18.038  20.294  28.651
   81    H4*    G   8           H4*        G   8  15.759  20.115  28.136
   82    H3*    G   8           H3*        G   8  17.338  17.780  27.965
   83    H1*    G   8           H1*        G   8  14.317  18.668  25.741
   84    H8     G   8           H8         G   8  17.654  18.975  23.770
   85    H1     G   8           H1         G   8  12.285  19.849  20.330
   86   1H2     G   8          1H2         G   8  10.532  19.480  21.684
   87   2H2     G   8          2H2         G   8  10.842  18.872  23.318
   88   1H2*    G   8          1H2*        G   8  17.189  17.650  25.655
   89   2H2*    G   8          2H2*        G   8  15.719  16.723  26.040
   90   1H5*    A   9          1H5*        A   9  12.883  17.696  27.464
   91   2H5*    A   9          2H5*        A   9  12.102  16.489  28.492
   92    H4*    A   9           H4*        A   9  10.777  16.835  26.575
   93    H3*    A   9           H3*        A   9  11.702  14.260  27.289
   94    H1*    A   9           H1*        A   9  10.975  15.589  23.771
   95    H8     A   9           H8         A   9  14.798  15.489  24.422
   96   1H6     A   9          H61         A   9  15.125  17.145  18.407
   97   2H6     A   9          H62         A   9  16.109  16.751  19.833
   98    H2     A   9           H2         A   9  10.981  16.574  19.362
   99   1H2*    A   9          1H2*        A   9  13.075  14.072  25.394
  100   2H2*    A   9          2H2*        A   9  11.567  13.415  24.696
  101   1H5*    G  10          1H5*        G  10   8.529  15.296  24.133
  102   2H5*    G  10          2H5*        G  10   7.037  14.605  24.780
  103    H4*    G  10           H4*        G  10   6.578  14.884  22.535
  104    H3*    G  10           H3*        G  10   6.637  12.230  23.383
  105    H1*    G  10           H1*        G  10   8.045  13.452  20.010
  106    H8     G  10           H8         G  10  10.832  12.657  22.592
  107    H1     G  10           H1         G  10  12.856  14.083  16.676
  108   1H2     G  10          1H2         G  10  11.100  14.368  15.336
  109   2H2     G  10          2H2         G  10   9.495  14.478  16.085
  110   1H2*    G  10          1H2*        G  10   8.749  11.765  22.463
  111   2H2*    G  10          2H2*        G  10   7.730  11.306  21.073
  112   1H5*    G  11          1H5*        G  11   6.054  12.919  18.718
  113   2H5*    G  11          2H5*        G  11   4.421  12.334  18.390
  114    H4*    G  11           H4*        G  11   5.459  11.863  16.402
  115    H3*    G  11           H3*        G  11   4.943   9.532  17.860
  116    H1*    G  11           H1*        G  11   8.120  10.237  15.831
  117    H8     G  11           H8         G  11   8.939  10.131  19.634
  118    H1     G  11           H1         G  11  14.061  10.743  15.845
  119   1H2     G  11          1H2         G  11  13.430  11.287  13.835
  120   2H2     G  11          2H2         G  11  11.717  11.563  13.472
  121    H3T    G  11           H3T        G  11   5.151   8.540  15.781
  122   1H2*    G  11          1H2*        G  11   7.160   9.233  18.558
  123   2H2*    G  11          2H2*        G  11   7.250   8.325  17.017
  124   1H5*    C  12          1H5*        C  12  21.316  10.533  12.424
  125   2H5*    C  12          2H5*        C  12  21.841  11.616  11.133
  126    H4*    C  12           H4*        C  12  19.699  10.967  10.500
  127    H3*    C  12           H3*        C  12  19.965  13.714  11.199
  128    H1*    C  12           H1*        C  12  16.849  11.416  11.982
  129   1H4     C  12          1H4         C  12  17.115  11.487  18.636
  130   2H4     C  12          2H4         C  12  15.587  10.882  18.010
  131    H5     C  12           H5         C  12  18.846  12.282  16.988
  132    H6     C  12           H6         C  12  19.300  12.515  14.572
  133    H5T    C  12           H5T        C  12  22.399  12.631  12.987
  134   1H2*    C  12          1H2*        C  12  18.451  13.799  12.887
  135   2H2*    C  12          2H2*        C  12  17.200  13.618  11.630
  136   1H5*    C  13          1H5*        C  13  15.844  12.741   9.169
  137   2H5*    C  13          2H5*        C  13  15.507  13.928   7.898
  138    H4*    C  13           H4*        C  13  13.497  13.494   9.212
  139    H3*    C  13           H3*        C  13  14.418  16.124   8.792
  140    H1*    C  13           H1*        C  13  12.768  14.770  11.877
  141   1H4     C  13          1H4         C  13  16.877  14.810  17.118
  142   2H4     C  13          2H4         C  13  15.238  14.296  17.523
  143    H5     C  13           H5         C  13  17.422  15.205  14.726
  144    H6     C  13           H6         C  13  16.429  15.368  12.468
  145   1H2*    C  13          1H2*        C  13  15.189  16.401  10.983
  146   2H2*    C  13          2H2*        C  13  13.511  16.961  11.221
  147   1H5*    T  14          1H5*        T  14  10.438  15.240  11.088
  148   2H5*    T  14          2H5*        T  14   9.184  16.043  10.141
  149    H4*    T  14           H4*        T  14   8.309  15.941  12.292
  150    H3*    T  14           H3*        T  14   8.795  18.528  11.306
  151   1H2*    T  14          1H2*        T  14  10.623  18.948  12.642
  152   2H2*    T  14          2H2*        T  14   9.412  19.500  13.800
  153    H1*    T  14           H1*        T  14   9.299  17.404  14.929
  154    H3     T  14           H3         T  14  12.844  17.484  17.712
  155   1H5M    T  14          1H5M        T  14  14.437  19.107  12.834
  156   2H5M    T  14          2H5M        T  14  15.478  19.285  14.258
  157   3H5M    T  14          3H5M        T  14  15.458  17.749  13.367
  158    H6     T  14           H6         T  14  12.407  17.935  12.948
  159   1H5*    C  15          1H5*        C  15   6.363  17.387  15.196
  160   2H5*    C  15          2H5*        C  15   4.913  18.401  15.205
  161    H4*    C  15           H4*        C  15   5.522  17.641  17.448
  162    H3*    C  15           H3*        C  15   4.927  20.319  16.763
  163    H1*    C  15           H1*        C  15   7.633  19.160  19.325
  164   1H4     C  15          1H4         C  15  13.201  21.466  16.640
  165   2H4     C  15          2H4         C  15  13.460  20.780  18.248
  166    H5     C  15           H5         C  15  11.068  20.909  15.454
  167    H6     C  15           H6         C  15   8.723  20.226  15.911
  168   1H2*    C  15          1H2*        C  15   6.981  21.255  17.253
  169   2H2*    C  15          2H2*        C  15   6.447  21.125  18.951
  170   1H5*    G  16          1H5*        G  16   5.328  19.418  21.285
  171   2H5*    G  16          2H5*        G  16   3.864  19.842  22.185
  172    H4*    G  16           H4*        G  16   5.708  20.531  23.551
  173    H3*    G  16           H3*        G  16   4.008  22.577  22.361
  174    H1*    G  16           H1*        G  16   7.798  22.767  23.196
  175    H8     G  16           H8         G  16   6.745  23.490  19.488
  176    H1     G  16           H1         G  16  13.020  22.997  20.779
  177   1H2     G  16          1H2         G  16  13.193  22.326  22.936
  178   2H2     G  16          2H2         G  16  11.730  22.240  23.918
  179   1H2*    G  16          1H2*        G  16   5.590  23.808  21.423
  180   2H2*    G  16          2H2*        G  16   6.071  24.330  23.052
  181   1H5*    T  17          1H5*        T  17   6.640  23.919  25.579
  182   2H5*    T  17          2H5*        T  17   5.923  24.737  26.963
  183    H4*    T  17           H4*        T  17   7.723  26.134  26.476
  184    H3*    T  17           H3*        T  17   5.270  27.287  25.228
  185   1H2*    T  17          1H2*        T  17   6.257  27.775  23.315
  186   2H2*    T  17          2H2*        T  17   7.283  28.941  24.190
  187    H1*    T  17           H1*        T  17   9.005  27.368  24.576
  188    H3     T  17           H3         T  17  11.491  26.880  20.929
  189   1H5M    T  17          1H5M        T  17   6.410  26.051  19.320
  190   2H5M    T  17          2H5M        T  17   6.948  27.654  18.794
  191   3H5M    T  17          3H5M        T  17   7.754  26.211  18.170
  192    H6     T  17           H6         T  17   6.747  26.708  21.624
  193   1H5*    G  18          1H5*        G  18   3.665  30.829  25.401
  194   2H5*    G  18          2H5*        G  18   4.934  29.757  24.851
  195    H4*    G  18           H4*        G  18   6.494  31.071  26.470
  196    H3*    G  18           H3*        G  18   4.192  32.779  26.899
  197    H1*    G  18           H1*        G  18   7.382  33.304  25.108
  198    H8     G  18           H8         G  18   4.718  33.931  22.286
  199    H1     G  18           H1         G  18  10.900  33.556  20.591
  200   1H2     G  18          1H2         G  18  12.111  33.279  22.465
  201   2H2     G  18          2H2         G  18  11.281  33.348  24.033
  202   1H2*    G  18          1H2*        G  18   4.386  33.739  24.722
  203   2H2*    G  18          2H2*        G  18   5.549  34.798  25.591
  204   1H5*    A  19          1H5*        A  19   8.771  33.649  27.920
  205   2H5*    A  19          2H5*        A  19   8.646  34.373  29.532
  206    H4*    A  19           H4*        A  19  10.719  34.999  28.713
  207    H3*    A  19           H3*        A  19   8.888  37.109  29.174
  208    H1*    A  19           H1*        A  19  11.431  36.913  26.132
  209    H8     A  19           H8         A  19   7.599  36.856  25.429
  210   1H6     A  19          H61         A  19   9.426  36.787  19.451
  211   2H6     A  19          H62         A  19   7.996  37.031  20.463
  212    H2     A  19           H2         A  19  12.957  36.513  21.856
  213   1H2*    A  19          1H2*        A  19   8.689  37.837  27.039
  214   2H2*    A  19          2H2*        A  19  10.258  38.597  27.274
  215   1H5*    C  20          1H5*        C  20  13.193  37.140  27.951
  216   2H5*    C  20          2H5*        C  20  14.193  37.999  29.126
  217    H4*    C  20           H4*        C  20  15.366  38.022  27.065
  218    H3*    C  20           H3*        C  20  14.629  40.492  28.221
  219    H1*    C  20           H1*        C  20  14.816  39.624  24.504
  220   1H4     C  20          1H4         C  20   8.621  40.075  22.159
  221   2H4     C  20          2H4         C  20   9.711  40.384  20.819
  222    H5     C  20           H5         C  20   9.363  40.039  24.417
  223    H6     C  20           H6         C  20  11.356  39.756  25.847
  224   1H2*    C  20          1H2*        C  20  13.013  40.913  26.627
  225   2H2*    C  20          2H2*        C  20  14.344  41.679  25.761
  226   1H5*    C  21          1H5*        C  21  17.313  39.505  23.533
  227   2H5*    C  21          2H5*        C  21  18.636  40.073  24.544
  228    H4*    C  21           H4*        C  21  19.154  41.077  22.478
  229    H3*    C  21           H3*        C  21  17.495  43.025  24.065
  230    H1*    C  21           H1*        C  21  17.218  42.532  20.206
  231   1H4     C  21          1H4         C  21  10.962  43.477  22.176
  232   2H4     C  21          2H4         C  21  11.228  43.951  20.494
  233    H5     C  21           H5         C  21  12.907  42.744  23.545
  234    H6     C  21           H6         C  21  15.280  42.073  23.360
  235   1H2*    C  21          1H2*        C  21  16.942  44.341  22.377
  236   2H2*    C  21          2H2*        C  21  18.419  44.010  21.434
  237   1H5*    G  22          1H5*        G  22  20.852  44.263  21.590
  238   2H5*    G  22          2H5*        G  22  22.021  45.392  22.296
  239    H4*    G  22           H4*        G  22  21.650  45.891  19.923
  240    H3*    G  22           H3*        G  22  21.517  47.836  21.892
  241    H1*    G  22           H1*        G  22  18.830  47.581  19.019
  242    H8     G  22           H8         G  22  17.625  46.799  22.621
  243    H1     G  22           H1         G  22  12.932  47.286  18.246
  244   1H2     G  22          1H2         G  22  13.794  47.245  16.215
  245   2H2     G  22          2H2         G  22  15.549  47.153  16.016
  246    H3T    G  22           H3T        G  22  21.686  49.299  20.039
  247   1H2*    G  22          1H2*        G  22  19.243  48.056  21.996
  248   2H2*    G  22          2H2*        G  22  19.469  49.183  20.640
  249    H6   TBC  23           H6       THB  23  10.062  29.348  15.422
  250    H2   TBC  23           H2       THB  23   5.895  30.821  22.287
  251    H5   TBC  23           H5       THB  23   7.721  29.677  15.936
  252   2H7   TBC  23          2H7       THB  23  12.450  28.206  15.170
  253    H1   TBC  23           H1       THB  23   8.273  30.753  22.996
  254    H3   TBC  23           H3       THB  23   5.308  30.623  19.901
  255    H4   TBC  23           H4       THB  23   5.963  30.233  17.598
  256    H12  TBC  23           H12      THB  23  10.652  30.406  22.433
  257    H11  TBC  23           H11      THB  23  12.396  29.875  20.820
  258   1H7   TBC  23          1H7       THB  23  12.422  29.962  14.959
  259   1H8   TBC  23          1H8       THB  23  14.355  30.297  16.298
  260   2H8   TBC  23          2H8       THB  23  14.710  28.890  15.260
  261    H9   TBC  23           H9       THB  23  15.258  28.584  17.668
  262    HO9  TBC  23           HO9      THB  23  13.257  26.732  16.759
  263   1H10  TBC  23          1H10      THB  23  13.938  29.677  19.127
  Start of MODEL    5
    1   1H5*    C   1          1H5*        C   1   7.208  51.320  17.721
    2   2H5*    C   1          2H5*        C   1   5.761  50.512  17.110
    3    H4*    C   1           H4*        C   1   7.831  50.229  15.700
    4    H3*    C   1           H3*        C   1   6.058  48.089  16.378
    5    H1*    C   1           H1*        C   1  10.075  47.747  16.552
    6   1H4     C   1          1H4         C   1   9.819  46.354  22.997
    7   2H4     C   1          2H4         C   1  11.516  46.497  22.516
    8    H5     C   1           H5         C   1   8.037  46.534  21.437
    9    H6     C   1           H6         C   1   7.458  47.158  19.166
   10    H5T    C   1           H5T        C   1   7.513  49.701  19.180
   11   1H2*    C   1          1H2*        C   1   7.483  46.512  17.151
   12   2H2*    C   1          2H2*        C   1   8.422  46.603  15.663
   13   1H5*    G   2          1H5*        G   2   9.250  47.452  13.041
   14   2H5*    G   2          2H5*        G   2   8.494  46.955  11.515
   15    H4*    G   2           H4*        G   2  10.677  45.901  11.714
   16    H3*    G   2           H3*        G   2   8.386  44.274  11.343
   17    H1*    G   2           H1*        G   2  11.306  43.494  13.893
   18    H8     G   2           H8         G   2   7.756  44.199  15.388
   19    H1     G   2           H1         G   2  12.572  43.426  19.549
   20   1H2     G   2          1H2         G   2  14.435  43.029  18.257
   21   2H2     G   2          2H2         G   2  14.269  43.179  16.491
   22   1H2*    G   2          1H2*        G   2   8.316  43.380  13.430
   23   2H2*    G   2          2H2*        G   2   9.561  42.266  12.854
   24   1H5*    G   3          1H5*        G   3  12.341  42.955  12.076
   25   2H5*    G   3          2H5*        G   3  13.105  42.214  10.675
   26    H4*    G   3           H4*        G   3  14.389  41.470  12.447
   27    H3*    G   3           H3*        G   3  12.591  39.372  11.497
   28    H1*    G   3           H1*        G   3  14.017  40.221  15.040
   29    H8     G   3           H8         G   3  10.139  40.680  14.694
   30    H1     G   3           H1         G   3  12.198  39.487  20.625
   31   1H2     G   3          1H2         G   3  14.369  39.355  20.690
   32   2H2     G   3          2H2         G   3  15.320  39.575  19.226
   33   1H2*    G   3          1H2*        G   3  11.694  38.963  13.523
   34   2H2*    G   3          2H2*        G   3  13.255  38.235  13.984
   35   1H5*    T   4          1H5*        T   4  16.436  38.871  13.767
   36   2H5*    T   4          2H5*        T   4  17.479  37.668  13.004
   37    H4*    T   4           H4*        T   4  17.982  37.909  15.357
   38    H3*    T   4           H3*        T   4  17.565  35.448  14.072
   39   1H2*    T   4          1H2*        T   4  15.526  35.012  15.085
   40   2H2*    T   4          2H2*        T   4  16.547  34.347  16.386
   41    H1*    T   4           H1*        T   4  16.409  36.356  17.654
   42    H3     T   4           H3         T   4  12.369  36.627  19.669
   43   1H5M    T   4          1H5M        T   4  10.285  35.794  15.462
   44   2H5M    T   4          2H5M        T   4  10.502  37.537  15.290
   45   3H5M    T   4          3H5M        T   4  11.486  36.423  14.311
   46    H6     T   4           H6         T   4  13.669  36.281  15.051
   47   1H5*    C   5          1H5*        C   5  18.233  34.953  18.181
   48   2H5*    C   5          2H5*        C   5  19.768  34.238  18.669
   49    H4*    C   5           H4*        C   5  18.566  32.667  19.839
   50    H3*    C   5           H3*        C   5  17.361  32.067  17.103
   51    H1*    C   5           H1*        C   5  15.721  32.088  20.396
   52   1H4     C   5          1H4         C   5  10.828  33.292  16.190
   53   2H4     C   5          2H4         C   5  10.301  33.794  17.802
   54    H5     C   5           H5         C   5  13.116  32.953  15.677
   55    H6     C   5           H6         C   5  15.292  32.379  16.659
   56   1H2*    C   5          1H2*        C   5  15.953  30.563  17.981
   57   2H2*    C   5          2H2*        C   5  16.882  30.396  19.511
   58   1H5*    A   6          1H5*       +A   6  18.715  30.597  20.793
   59   2H5*    A   6          2H5*       +A   6  20.400  30.727  21.235
   60    H4*    A   6           H4*       +A   6  19.748  29.317  22.883
   61    H3*    A   6           H3*       +A   6  20.967  27.699  20.966
   62    H1*    A   6           H1*       +A   6  17.349  26.824  22.407
   63    H8     A   6           H8        +A   6  17.999  28.207  18.757
   64   1H6     A   6          H61        +A   6  11.865  27.621  17.950
   65    H2     A   6           H2        +A   6  12.784  26.343  21.988
   66   1H2*    A   6          1H2*       +A   6  19.138  26.747  20.003
   67   2H2*    A   6          2H2*       +A   6  19.068  25.686  21.392
   68   1H5*    C   7          1H5*        C   7  18.704  25.855  23.838
   69   2H5*    C   7          2H5*        C   7  19.538  25.077  25.143
   70    H4*    C   7           H4*        C   7  17.742  23.661  25.010
   71    H3*    C   7           H3*        C   7  19.899  22.415  23.485
   72    H1*    C   7           H1*        C   7  16.178  22.329  23.095
   73   1H4     C   7          1H4         C   7  14.469  24.821  17.117
   74   2H4     C   7          2H4         C   7  13.131  24.133  18.039
   75    H5     C   7           H5         C   7  16.796  24.645  18.185
   76    H6     C   7           H6         C   7  17.921  23.996  20.242
   77   1H2*    C   7          1H2*        C   7  18.796  22.679  21.511
   78   2H2*    C   7          2H2*        C   7  18.047  21.142  22.007
   79   1H5*    G   8          1H5*        G   8  16.742  22.436  26.469
   80   2H5*    G   8          2H5*        G   8  17.113  22.119  28.162
   81    H4*    G   8           H4*        G   8  14.857  21.500  27.979
   82    H3*    G   8           H3*        G   8  16.469  19.272  28.399
   83    H1*    G   8           H1*        G   8  13.646  19.336  25.844
   84    H8     G   8           H8         G   8  17.040  19.217  23.989
   85    H1     G   8           H1         G   8  11.892  20.328  20.291
   86   1H2     G   8          1H2         G   8  10.052  20.215  21.561
   87   2H2     G   8          2H2         G   8  10.281  19.974  23.307
   88   1H2*    G   8          1H2*        G   8  16.590  18.582  26.161
   89   2H2*    G   8          2H2*        G   8  15.129  17.679  26.604
   90   1H5*    A   9          1H5*        A   9  11.574  18.765  27.746
   91   2H5*    A   9          2H5*        A   9  11.083  17.649  29.031
   92    H4*    A   9           H4*        A   9   9.645  17.390  27.076
   93    H3*    A   9           H3*        A   9  10.858  15.159  28.254
   94    H1*    A   9           H1*        A   9  10.577  15.745  24.469
   95    H8     A   9           H8         A   9  14.336  15.792  25.611
   96   1H6     A   9          H61         A   9  15.110  17.026  19.557
   97   2H6     A   9          H62         A   9  15.926  16.958  21.135
   98    H2     A   9           H2         A   9  10.905  16.593  20.231
   99   1H2*    A   9          1H2*        A   9  12.513  14.871  26.643
  100   2H2*    A   9          2H2*        A   9  11.241  13.935  25.809
  101   1H5*    G  10          1H5*        G  10   7.815  14.967  24.770
  102   2H5*    G  10          2H5*        G  10   6.541  13.829  25.221
  103    H4*    G  10           H4*        G  10   6.584  13.963  22.829
  104    H3*    G  10           H3*        G  10   7.046  11.429  24.011
  105    H1*    G  10           H1*        G  10   8.634  12.809  20.842
  106    H8     G  10           H8         G  10  11.073  12.836  23.853
  107    H1     G  10           H1         G  10  13.752  13.523  18.069
  108   1H2     G  10          1H2         G  10  12.152  13.370  16.500
  109   2H2     G  10          2H2         G  10  10.466  13.224  17.034
  110   1H2*    G  10          1H2*        G  10   9.325  11.325  23.426
  111   2H2*    G  10          2H2*        G  10   8.646  10.672  21.913
  112   1H5*    G  11          1H5*        G  11   6.795  11.671  19.243
  113   2H5*    G  11          2H5*        G  11   5.461  10.566  18.869
  114    H4*    G  11           H4*        G  11   6.866  10.479  16.987
  115    H3*    G  11           H3*        G  11   6.500   8.113  18.472
  116    H1*    G  11           H1*        G  11   9.768   9.221  16.781
  117    H8     G  11           H8         G  11   9.936   9.467  20.641
  118    H1     G  11           H1         G  11  15.430  10.678  17.551
  119   1H2     G  11          1H2         G  11  15.004  10.953  15.427
  120   2H2     G  11          2H2         G  11  13.333  10.971  14.859
  121    H3T    G  11           H3T        G  11   7.431   7.162  16.432
  122   1H2*    G  11          1H2*        G  11   8.650   8.076  19.398
  123   2H2*    G  11          2H2*        G  11   9.013   7.199  17.885
  124   1H5*    C  12          1H5*        C  12  23.122  12.016  14.522
  125   2H5*    C  12          2H5*        C  12  23.345  13.340  13.363
  126    H4*    C  12           H4*        C  12  21.468  12.069  12.590
  127    H3*    C  12           H3*        C  12  20.936  14.736  13.667
  128    H1*    C  12           H1*        C  12  18.658  11.492  13.946
  129   1H4     C  12          1H4         C  12  18.099  11.919  20.563
  130   2H4     C  12          2H4         C  12  16.679  11.207  19.812
  131    H5     C  12           H5         C  12  20.021  12.621  19.079
  132    H6     C  12           H6         C  12  20.672  12.905  16.711
  133    H5T    C  12           H5T        C  12  23.448  13.960  15.652
  134   1H2*    C  12          1H2*        C  12  19.112  14.307  14.788
  135   2H2*    C  12          2H2*        C  12  18.306  13.638  13.338
  136   1H5*    C  13          1H5*        C  13  17.716  13.418  10.874
  137   2H5*    C  13          2H5*        C  13  17.396  14.673   9.656
  138    H4*    C  13           H4*        C  13  15.295  13.755  10.511
  139    H3*    C  13           H3*        C  13  15.940  16.553  10.632
  140    H1*    C  13           H1*        C  13  13.898  14.393  13.156
  141   1H4     C  13          1H4         C  13  17.311  15.296  18.839
  142   2H4     C  13          2H4         C  13  15.761  14.546  19.142
  143    H5     C  13           H5         C  13  18.041  15.689  16.472
  144    H6     C  13           H6         C  13  17.278  15.577  14.124
  145   1H2*    C  13          1H2*        C  13  15.801  16.760  12.862
  146   2H2*    C  13          2H2*        C  13  14.036  16.695  12.648
  147   1H5*    T  14          1H5*        T  14  11.913  15.173  11.590
  148   2H5*    T  14          2H5*        T  14  10.740  15.762  10.407
  149    H4*    T  14           H4*        T  14   9.530  15.379  12.374
  150    H3*    T  14           H3*        T  14   9.684  18.091  11.534
  151   1H2*    T  14          1H2*        T  14  10.985  18.799  13.299
  152   2H2*    T  14          2H2*        T  14   9.426  18.880  14.153
  153    H1*    T  14           H1*        T  14   9.707  16.752  15.158
  154    H3     T  14           H3         T  14  12.803  16.749  18.464
  155   1H5M    T  14          1H5M        T  14  15.619  19.449  15.796
  156   2H5M    T  14          2H5M        T  14  16.030  17.953  14.954
  157   3H5M    T  14          3H5M        T  14  15.033  19.187  14.141
  158    H6     T  14           H6         T  14  12.947  18.130  13.854
  159   1H5*    C  15          1H5*        C  15   6.791  16.794  14.938
  160   2H5*    C  15          2H5*        C  15   5.172  17.450  14.680
  161    H4*    C  15           H4*        C  15   5.696  17.482  17.026
  162    H3*    C  15           H3*        C  15   5.165  19.985  15.643
  163    H1*    C  15           H1*        C  15   7.404  19.160  18.737
  164   1H4     C  15          1H4         C  15  13.303  21.093  16.516
  165   2H4     C  15          2H4         C  15  13.358  20.870  18.269
  166    H5     C  15           H5         C  15  11.241  20.991  15.311
  167    H6     C  15           H6         C  15   8.858  20.377  15.529
  168   1H2*    C  15          1H2*        C  15   6.991  21.053  16.379
  169   2H2*    C  15          2H2*        C  15   6.246  21.117  17.980
  170   1H5*    G  16          1H5*        G  16   4.597  19.679  20.345
  171   2H5*    G  16          2H5*        G  16   3.007  20.368  20.710
  172    H4*    G  16           H4*        G  16   4.543  21.003  22.436
  173    H3*    G  16           H3*        G  16   3.049  22.886  20.968
  174    H1*    G  16           H1*        G  16   6.717  23.409  22.144
  175    H8     G  16           H8         G  16   6.139  23.590  18.299
  176    H1     G  16           H1         G  16  12.284  23.607  20.134
  177   1H2     G  16          1H2         G  16  12.360  23.360  22.377
  178   2H2     G  16          2H2         G  16  10.838  23.416  23.273
  179   1H2*    G  16          1H2*        G  16   4.773  23.755  19.825
  180   2H2*    G  16          2H2*        G  16   4.993  24.817  21.235
  181   1H5*    T  17          1H5*        T  17   5.670  24.134  24.546
  182   2H5*    T  17          2H5*        T  17   4.968  25.267  25.693
  183    H4*    T  17           H4*        T  17   7.257  25.927  25.351
  184    H3*    T  17           H3*        T  17   5.118  27.719  24.313
  185   1H2*    T  17          1H2*        T  17   6.245  28.376  22.538
  186   2H2*    T  17          2H2*        T  17   7.499  29.083  23.595
  187    H1*    T  17           H1*        T  17   8.787  27.145  23.600
  188    H3     T  17           H3         T  17  10.957  27.390  19.801
  189   1H5M    T  17          1H5M        T  17   5.798  26.298  18.457
  190   2H5M    T  17          2H5M        T  17   6.413  27.835  17.796
  191   3H5M    T  17          3H5M        T  17   7.096  26.297  17.250
  192    H6     T  17           H6         T  17   6.286  26.950  20.759
  193   1H5*    G  18          1H5*        G  18   4.215  31.365  24.921
  194   2H5*    G  18          2H5*        G  18   5.143  30.025  24.272
  195    H4*    G  18           H4*        G  18   7.019  30.689  25.899
  196    H3*    G  18           H3*        G  18   5.040  32.463  26.934
  197    H1*    G  18           H1*        G  18   8.098  33.306  25.015
  198    H8     G  18           H8         G  18   5.224  34.593  22.677
  199    H1     G  18           H1         G  18  11.001  33.424  20.110
  200   1H2     G  18          1H2         G  18  12.372  32.841  21.792
  201   2H2     G  18          2H2         G  18  11.788  33.071  23.432
  202   1H2*    G  18          1H2*        G  18   5.107  33.856  24.994
  203   2H2*    G  18          2H2*        G  18   6.354  34.682  25.979
  204   1H5*    A  19          1H5*        A  19   9.669  32.344  27.233
  205   2H5*    A  19          2H5*        A  19   9.848  32.681  28.957
  206    H4*    A  19           H4*        A  19  11.966  32.907  28.115
  207    H3*    A  19           H3*        A  19  10.741  35.009  29.415
  208    H1*    A  19           H1*        A  19  12.652  35.603  25.985
  209    H8     A  19           H8         A  19   8.731  35.834  26.034
  210   1H6     A  19          H61         A  19   9.697  36.991  19.939
  211   2H6     A  19          H62         A  19   8.411  36.961  21.150
  212    H2     A  19           H2         A  19  13.454  35.903  21.681
  213   1H2*    A  19          1H2*        A  19  10.209  36.276  27.620
  214   2H2*    A  19          2H2*        A  19  11.853  36.914  27.753
  215   1H5*    C  20          1H5*        C  20  14.674  35.497  27.696
  216   2H5*    C  20          2H5*        C  20  15.965  36.151  28.703
  217    H4*    C  20           H4*        C  20  16.466  36.689  26.492
  218    H3*    C  20           H3*        C  20  15.971  38.936  28.222
  219    H1*    C  20           H1*        C  20  15.536  38.497  24.490
  220   1H4     C  20          1H4         C  20   9.230  40.011  23.040
  221   2H4     C  20          2H4         C  20  10.172  40.170  21.585
  222    H5     C  20           H5         C  20  10.173  39.350  25.134
  223    H6     C  20           H6         C  20  12.221  38.602  26.248
  224   1H2*    C  20          1H2*        C  20  14.129  39.586  26.976
  225   2H2*    C  20          2H2*        C  20  15.342  40.423  25.996
  226   1H5*    C  21          1H5*        C  21  17.794  38.811  23.354
  227   2H5*    C  21          2H5*        C  21  19.327  39.428  23.983
  228    H4*    C  21           H4*        C  21  19.137  40.519  21.879
  229    H3*    C  21           H3*        C  21  18.028  42.311  24.080
  230    H1*    C  21           H1*        C  21  16.928  42.145  20.443
  231   1H4     C  21          1H4         C  21  10.982  42.936  23.287
  232   2H4     C  21          2H4         C  21  11.120  43.338  21.579
  233    H5     C  21           H5         C  21  13.184  42.110  24.429
  234    H6     C  21           H6         C  21  15.576  41.607  23.912
  235   1H2*    C  21          1H2*        C  21  17.374  43.853  22.630
  236   2H2*    C  21          2H2*        C  21  18.548  43.398  21.361
  237   1H5*    G  22          1H5*        G  22  21.085  44.020  21.565
  238   2H5*    G  22          2H5*        G  22  22.398  44.766  22.506
  239    H4*    G  22           H4*        G  22  21.836  46.174  20.591
  240    H3*    G  22           H3*        G  22  21.885  47.285  23.130
  241    H1*    G  22           H1*        G  22  18.766  47.853  20.740
  242    H8     G  22           H8         G  22  18.302  45.995  24.093
  243    H1     G  22           H1         G  22  12.987  46.685  20.545
  244   1H2     G  22          1H2         G  22  13.553  47.545  18.530
  245   2H2     G  22          2H2         G  22  15.261  47.912  18.239
  246    H3T    G  22           H3T        G  22  21.602  49.336  21.885
  247   1H2*    G  22          1H2*        G  22  19.683  47.397  23.604
  248   2H2*    G  22          2H2*        G  22  19.666  48.879  22.651
  249    H6   TBC  23           H6       THB  23   9.494  29.972  14.656
  250    H2   TBC  23           H2       THB  23   6.077  31.053  21.972
  251    H5   TBC  23           H5       THB  23   7.289  30.382  15.403
  252   2H7   TBC  23          2H7       THB  23  11.782  28.917  13.999
  253    H1   TBC  23           H1       THB  23   8.508  30.850  22.450
  254    H3   TBC  23           H3       THB  23   5.254  30.928  19.642
  255    H4   TBC  23           H4       THB  23   5.689  30.760  17.263
  256    H12  TBC  23           H12      THB  23  10.791  30.377  21.653
  257    H11  TBC  23           H11      THB  23  12.363  29.972  19.847
  258   1H7   TBC  23          1H7       THB  23  11.842  30.680  14.079
  259   1H8   TBC  23          1H8       THB  23  13.865  30.725  15.279
  260   2H8   TBC  23          2H8       THB  23  14.087  29.466  14.026
  261    H9   TBC  23           H9       THB  23  14.789  28.727  16.323
  262    HO9  TBC  23           HO9      THB  23  12.515  27.288  15.304
  263   1H10  TBC  23          1H10      THB  23  13.701  29.805  17.988
  Start of MODEL    6
    1   1H5*    C   1          1H5*        C   1   8.536  50.910  17.015
    2   2H5*    C   1          2H5*        C   1   7.003  50.280  16.384
    3    H4*    C   1           H4*        C   1   8.909  49.580  14.989
    4    H3*    C   1           H3*        C   1   7.092  47.678  16.271
    5    H1*    C   1           H1*        C   1  11.040  47.114  15.902
    6   1H4     C   1          1H4         C   1  11.150  46.151  22.435
    7   2H4     C   1          2H4         C   1  12.768  46.337  21.734
    8    H5     C   1           H5         C   1   9.176  46.453  20.974
    9    H6     C   1           H6         C   1   8.498  46.804  18.643
   10    H5T    C   1           H5T        C   1   8.521  49.202  18.534
   11   1H2*    C   1          1H2*        C   1   8.493  45.966  16.619
   12   2H2*    C   1          2H2*        C   1   9.278  46.151  15.039
   13   1H5*    G   2          1H5*        G   2   9.344  46.761  12.537
   14   2H5*    G   2          2H5*        G   2   8.365  46.167  11.186
   15    H4*    G   2           H4*        G   2  10.552  45.178  11.095
   16    H3*    G   2           H3*        G   2   8.324  43.548  11.032
   17    H1*    G   2           H1*        G   2  11.318  42.723  13.499
   18    H8     G   2           H8         G   2   7.913  43.466  15.169
   19    H1     G   2           H1         G   2  12.994  43.501  19.109
   20   1H2     G   2          1H2         G   2  14.846  43.474  17.874
   21   2H2     G   2          2H2         G   2  14.707  43.413  16.096
   22   1H2*    G   2          1H2*        G   2   8.321  42.857  13.194
   23   2H2*    G   2          2H2*        G   2   9.445  41.613  12.652
   24   1H5*    G   3          1H5*        G   3  12.498  42.529  11.564
   25   2H5*    G   3          2H5*        G   3  13.131  41.651  10.175
   26    H4*    G   3           H4*        G   3  14.691  41.287  11.866
   27    H3*    G   3           H3*        G   3  13.320  39.016  10.952
   28    H1*    G   3           H1*        G   3  14.323  39.690  14.631
   29    H8     G   3           H8         G   3  10.495  40.093  14.022
   30    H1     G   3           H1         G   3  12.251  39.822  20.208
   31   1H2     G   3          1H2         G   3  14.478  39.743  20.339
   32   2H2     G   3          2H2         G   3  15.431  39.878  18.853
   33   1H2*    G   3          1H2*        G   3  12.004  38.811  12.848
   34   2H2*    G   3          2H2*        G   3  13.395  37.845  13.399
   35   1H5*    T   4          1H5*        T   4  16.957  38.811  13.790
   36   2H5*    T   4          2H5*        T   4  18.120  37.587  13.268
   37    H4*    T   4           H4*        T   4  18.259  38.008  15.654
   38    H3*    T   4           H3*        T   4  18.040  35.413  14.577
   39   1H2*    T   4          1H2*        T   4  15.912  34.972  15.403
   40   2H2*    T   4          2H2*        T   4  16.783  34.581  16.912
   41    H1*    T   4           H1*        T   4  16.392  36.719  17.839
   42    H3     T   4           H3         T   4  12.143  36.520  19.262
   43   1H5M    T   4          1H5M        T   4  10.608  35.660  14.917
   44   2H5M    T   4          2H5M        T   4  10.953  37.351  14.567
   45   3H5M    T   4          3H5M        T   4  11.980  36.069  13.865
   46    H6     T   4           H6         T   4  14.119  36.442  14.873
   47   1H5*    C   5          1H5*        C   5  18.201  35.190  18.783
   48   2H5*    C   5          2H5*        C   5  19.665  34.537  19.502
   49    H4*    C   5           H4*        C   5  18.378  33.036  20.653
   50    H3*    C   5           H3*        C   5  17.460  32.169  17.872
   51    H1*    C   5           H1*        C   5  15.457  32.679  21.021
   52   1H4     C   5          1H4         C   5  10.843  33.357  16.329
   53   2H4     C   5          2H4         C   5  10.252  33.677  17.956
   54    H5     C   5           H5         C   5  13.268  32.841  16.023
   55    H6     C   5           H6         C   5  15.405  32.635  17.236
   56   1H2*    C   5          1H2*        C   5  15.855  30.845  18.891
   57   2H2*    C   5          2H2*        C   5  16.679  30.885  20.479
   58   1H5*    A   6          1H5*       +A   6  18.785  30.605  21.618
   59   2H5*    A   6          2H5*       +A   6  20.428  30.813  22.183
   60    H4*    A   6           H4*       +A   6  19.797  29.298  23.722
   61    H3*    A   6           H3*       +A   6  21.207  27.862  21.869
   62    H1*    A   6           H1*       +A   6  17.632  26.633  22.975
   63    H8     A   6           H8        +A   6  18.053  28.537  19.558
   64   1H6     A   6          H61        +A   6  11.934  27.630  18.748
   65    H2     A   6           H2        +A   6  12.994  26.017  22.581
   66   1H2*    A   6          1H2*       +A   6  19.408  27.156  20.584
   67   2H2*    A   6          2H2*       +A   6  19.401  25.797  21.703
   68   1H5*    C   7          1H5*        C   7  18.638  25.514  24.754
   69   2H5*    C   7          2H5*        C   7  19.714  24.517  25.720
   70    H4*    C   7           H4*        C   7  17.848  23.136  25.513
   71    H3*    C   7           H3*        C   7  20.120  22.310  23.905
   72    H1*    C   7           H1*        C   7  16.412  21.997  23.262
   73   1H4     C   7          1H4         C   7  14.665  25.232  17.698
   74   2H4     C   7          2H4         C   7  13.317  24.483  18.561
   75    H5     C   7           H5         C   7  16.972  24.991  18.734
   76    H6     C   7           H6         C   7  18.158  24.102  20.709
   77   1H2*    C   7          1H2*        C   7  19.079  22.641  21.912
   78   2H2*    C   7          2H2*        C   7  18.377  21.034  22.248
   79   1H5*    G   8          1H5*        G   8  17.380  21.724  27.174
   80   2H5*    G   8          2H5*        G   8  17.684  20.874  28.686
   81    H4*    G   8           H4*        G   8  15.433  20.458  28.247
   82    H3*    G   8           H3*        G   8  17.103  18.185  28.008
   83    H1*    G   8           H1*        G   8  14.008  19.014  25.832
   84    H8     G   8           H8         G   8  17.351  19.037  23.819
   85    H1     G   8           H1         G   8  12.064  20.487  20.450
   86   1H2     G   8          1H2         G   8  10.288  20.153  21.753
   87   2H2     G   8          2H2         G   8  10.549  19.689  23.443
   88   1H2*    G   8          1H2*        G   8  16.876  17.991  25.728
   89   2H2*    G   8          2H2*        G   8  15.397  17.100  26.146
   90   1H5*    A   9          1H5*        A   9  12.561  18.153  27.766
   91   2H5*    A   9          2H5*        A   9  11.888  17.000  28.927
   92    H4*    A   9           H4*        A   9  10.340  17.178  27.113
   93    H3*    A   9           H3*        A   9  11.494  14.690  27.775
   94    H1*    A   9           H1*        A   9  10.691  15.918  24.192
   95    H8     A   9           H8         A   9  14.517  15.540  24.873
   96   1H6     A   9          H61         A   9  14.979  17.478  18.953
   97   2H6     A   9          H62         A   9  15.905  17.089  20.414
   98    H2     A   9           H2         A   9  10.792  17.137  19.870
   99   1H2*    A   9          1H2*        A   9  12.810  14.539  25.894
  100   2H2*    A   9          2H2*        A   9  11.349  13.829  25.182
  101   1H5*    G  10          1H5*        G  10   8.223  15.305  24.723
  102   2H5*    G  10          2H5*        G  10   6.821  14.306  25.131
  103    H4*    G  10           H4*        G  10   6.707  14.756  22.801
  104    H3*    G  10           H3*        G  10   6.839  12.094  23.671
  105    H1*    G  10           H1*        G  10   8.517  13.488  20.538
  106    H8     G  10           H8         G  10  11.162  12.851  23.323
  107    H1     G  10           H1         G  10  13.440  13.981  17.421
  108   1H2     G  10          1H2         G  10  11.720  14.213  16.016
  109   2H2     G  10          2H2         G  10  10.086  14.182  16.700
  110   1H2*    G  10          1H2*        G  10   9.069  11.792  23.016
  111   2H2*    G  10          2H2*        G  10   8.269  11.289  21.504
  112   1H5*    G  11          1H5*        G  11   6.310  12.948  18.946
  113   2H5*    G  11          2H5*        G  11   4.795  12.100  18.607
  114    H4*    G  11           H4*        G  11   5.963  12.049  16.583
  115    H3*    G  11           H3*        G  11   5.482   9.579  17.878
  116    H1*    G  11           H1*        G  11   8.768  10.532  15.945
  117    H8     G  11           H8         G  11   8.979  10.265  19.815
  118    H1     G  11           H1         G  11  14.590  10.419  16.703
  119   1H2     G  11          1H2         G  11  14.214  10.652  14.536
  120   2H2     G  11          2H2         G  11  12.538  10.753  13.961
  121    H3T    G  11           H3T        G  11   5.640   8.783  15.683
  122   1H2*    G  11          1H2*        G  11   7.656   9.029  18.341
  123   2H2*    G  11          2H2*        G  11   7.726   8.520  16.632
  124   1H5*    C  12          1H5*        C  12  22.102  10.539  12.438
  125   2H5*    C  12          2H5*        C  12  22.274  11.979  11.412
  126    H4*    C  12           H4*        C  12  19.948  11.072  11.468
  127    H3*    C  12           H3*        C  12  20.610  13.866  12.156
  128    H1*    C  12           H1*        C  12  17.767  11.396  12.919
  129   1H4     C  12          1H4         C  12  16.961  11.954  19.477
  130   2H4     C  12          2H4         C  12  15.679  11.018  18.779
  131    H5     C  12           H5         C  12  18.928  12.576  18.128
  132    H6     C  12           H6         C  12  19.723  12.792  15.800
  133    H5T    C  12           H5T        C  12  21.950  11.949  14.234
  134   1H2*    C  12          1H2*        C  12  19.054  13.997  13.806
  135   2H2*    C  12          2H2*        C  12  17.786  13.689  12.576
  136   1H5*    C  13          1H5*        C  13  16.534  13.033  10.017
  137   2H5*    C  13          2H5*        C  13  16.347  14.183   8.682
  138    H4*    C  13           H4*        C  13  14.210  13.930   9.767
  139    H3*    C  13           H3*        C  13  15.424  16.486   9.599
  140    H1*    C  13           H1*        C  13  13.314  15.091  12.473
  141   1H4     C  13          1H4         C  13  17.210  15.133  17.854
  142   2H4     C  13          2H4         C  13  15.594  14.575  18.263
  143    H5     C  13           H5         C  13  17.818  15.566  15.530
  144    H6     C  13           H6         C  13  16.951  15.626  13.231
  145   1H2*    C  13          1H2*        C  13  15.822  16.720  11.835
  146   2H2*    C  13          2H2*        C  13  14.132  17.254  11.909
  147   1H5*    T  14          1H5*        T  14  11.222  15.769  11.077
  148   2H5*    T  14          2H5*        T  14  10.139  16.625   9.978
  149    H4*    T  14           H4*        T  14   8.916  16.234  11.944
  150    H3*    T  14           H3*        T  14   9.272  18.910  11.239
  151   1H2*    T  14          1H2*        T  14  10.918  19.358  12.801
  152   2H2*    T  14          2H2*        T  14   9.535  19.737  13.838
  153    H1*    T  14           H1*        T  14   9.492  17.580  14.832
  154    H3     T  14           H3         T  14  12.746  17.466  17.961
  155   1H5M    T  14          1H5M        T  14  15.807  18.056  14.030
  156   2H5M    T  14          2H5M        T  14  14.892  19.434  13.379
  157   3H5M    T  14          3H5M        T  14  15.717  19.568  14.943
  158    H6     T  14           H6         T  14  12.762  18.447  13.239
  159   1H5*    C  15          1H5*        C  15   6.931  17.447  14.943
  160   2H5*    C  15          2H5*        C  15   5.286  18.086  14.821
  161    H4*    C  15           H4*        C  15   5.782  17.552  17.123
  162    H3*    C  15           H3*        C  15   4.895  20.113  16.323
  163    H1*    C  15           H1*        C  15   7.512  19.386  19.107
  164   1H4     C  15          1H4         C  15  13.278  21.530  16.650
  165   2H4     C  15          2H4         C  15  13.362  21.163  18.379
  166    H5     C  15           H5         C  15  11.107  21.310  15.478
  167    H6     C  15           H6         C  15   8.762  20.573  15.799
  168   1H2*    C  15          1H2*        C  15   6.814  21.276  16.839
  169   2H2*    C  15          2H2*        C  15   6.176  21.214  18.503
  170   1H5*    G  16          1H5*        G  16   5.268  19.411  20.873
  171   2H5*    G  16          2H5*        G  16   3.659  19.596  21.587
  172    H4*    G  16           H4*        G  16   5.119  20.386  23.243
  173    H3*    G  16           H3*        G  16   3.369  22.230  22.042
  174    H1*    G  16           H1*        G  16   7.096  23.012  22.939
  175    H8     G  16           H8         G  16   6.276  23.328  19.160
  176    H1     G  16           H1         G  16  12.499  23.702  20.735
  177   1H2     G  16          1H2         G  16  12.686  23.142  22.888
  178   2H2     G  16          2H2         G  16  11.227  22.814  23.808
  179   1H2*    G  16          1H2*        G  16   4.925  23.389  20.852
  180   2H2*    G  16          2H2*        G  16   5.191  24.294  22.349
  181   1H5*    T  17          1H5*        T  17   6.024  23.786  24.855
  182   2H5*    T  17          2H5*        T  17   5.418  24.623  26.279
  183    H4*    T  17           H4*        T  17   7.242  25.921  25.672
  184    H3*    T  17           H3*        T  17   4.696  27.165  24.743
  185   1H2*    T  17          1H2*        T  17   5.543  27.582  22.709
  186   2H2*    T  17          2H2*        T  17   6.525  28.843  23.525
  187    H1*    T  17           H1*        T  17   8.327  27.292  23.919
  188    H3     T  17           H3         T  17  11.020  26.863  20.441
  189   1H5M    T  17          1H5M        T  17   7.472  27.293  17.399
  190   2H5M    T  17          2H5M        T  17   6.554  25.926  18.051
  191   3H5M    T  17          3H5M        T  17   6.087  27.607  18.449
  192    H6     T  17           H6         T  17   6.223  26.865  20.816
  193   1H5*    G  18          1H5*        G  18   3.571  31.011  25.286
  194   2H5*    G  18          2H5*        G  18   4.594  29.799  24.538
  195    H4*    G  18           H4*        G  18   6.426  30.593  26.230
  196    H3*    G  18           H3*        G  18   4.455  32.457  27.074
  197    H1*    G  18           H1*        G  18   7.541  33.059  25.181
  198    H8     G  18           H8         G  18   4.839  34.191  22.589
  199    H1     G  18           H1         G  18  10.862  33.514  20.460
  200   1H2     G  18          1H2         G  18  12.161  33.325  22.303
  201   2H2     G  18          2H2         G  18  11.388  33.179  23.887
  202   1H2*    G  18          1H2*        G  18   4.549  33.600  24.943
  203   2H2*    G  18          2H2*        G  18   5.751  34.542  25.892
  204   1H5*    A  19          1H5*        A  19   9.263  32.748  27.386
  205   2H5*    A  19          2H5*        A  19   9.469  33.270  29.066
  206    H4*    A  19           H4*        A  19  11.437  33.885  27.966
  207    H3*    A  19           H3*        A  19   9.804  35.944  29.051
  208    H1*    A  19           H1*        A  19  11.919  36.117  25.792
  209    H8     A  19           H8         A  19   8.040  36.304  25.268
  210   1H6     A  19          H61         A  19   9.711  36.946  19.266
  211   2H6     A  19          H62         A  19   8.308  36.938  20.328
  212    H2     A  19           H2         A  19  13.307  36.419  21.581
  213   1H2*    A  19          1H2*        A  19   9.267  36.913  27.057
  214   2H2*    A  19          2H2*        A  19  10.852  37.706  27.199
  215   1H5*    C  20          1H5*        C  20  14.038  36.065  27.596
  216   2H5*    C  20          2H5*        C  20  15.167  36.868  28.698
  217    H4*    C  20           H4*        C  20  16.001  36.970  26.429
  218    H3*    C  20           H3*        C  20  15.598  39.345  27.958
  219    H1*    C  20           H1*        C  20  15.234  38.812  24.210
  220   1H4     C  20          1H4         C  20   8.991  40.176  22.449
  221   2H4     C  20          2H4         C  20  10.042  40.237  21.050
  222    H5     C  20           H5         C  20   9.891  39.839  24.691
  223    H6     C  20           H6         C  20  11.933  39.184  25.917
  224   1H2*    C  20          1H2*        C  20  13.856  40.064  26.639
  225   2H2*    C  20          2H2*        C  20  15.143  40.784  25.665
  226   1H5*    C  21          1H5*        C  21  17.190  38.584  22.960
  227   2H5*    C  21          2H5*        C  21  18.765  38.754  23.736
  228    H4*    C  21           H4*        C  21  19.109  39.732  21.618
  229    H3*    C  21           H3*        C  21  18.506  41.813  23.682
  230    H1*    C  21           H1*        C  21  17.221  42.054  20.020
  231   1H4     C  21          1H4         C  21  11.488  42.745  22.937
  232   2H4     C  21          2H4         C  21  11.502  43.394  21.305
  233    H5     C  21           H5         C  21  13.621  42.321  24.093
  234    H6     C  21           H6         C  21  15.945  41.729  23.556
  235   1H2*    C  21          1H2*        C  21  18.026  43.457  22.312
  236   2H2*    C  21          2H2*        C  21  19.068  42.859  20.981
  237   1H5*    G  22          1H5*        G  22  21.454  42.452  20.635
  238   2H5*    G  22          2H5*        G  22  23.016  43.074  21.174
  239    H4*    G  22           H4*        G  22  22.481  43.912  18.998
  240    H3*    G  22           H3*        G  22  23.209  45.669  21.023
  241    H1*    G  22           H1*        G  22  19.997  46.440  18.722
  242    H8     G  22           H8         G  22  19.694  45.594  22.497
  243    H1     G  22           H1         G  22  14.149  46.708  19.442
  244   1H2     G  22          1H2         G  22  14.553  46.958  17.288
  245   2H2     G  22          2H2         G  22  16.213  46.921  16.663
  246    H3T    G  22           H3T        G  22  22.778  46.173  18.236
  247   1H2*    G  22          1H2*        G  22  21.243  46.742  21.433
  248   2H2*    G  22          2H2*        G  22  21.565  47.640  19.937
  249    H6   TBC  23           H6       THB  23   9.846  30.164  14.988
  250    H2   TBC  23           H2       THB  23   5.802  30.742  22.098
  251    H5   TBC  23           H5       THB  23   7.500  30.504  15.590
  252   2H7   TBC  23          2H7       THB  23  12.113  28.706  14.623
  253    H1   TBC  23           H1       THB  23   8.186  30.443  22.730
  254    H3   TBC  23           H3       THB  23   5.145  30.783  19.714
  255    H4   TBC  23           H4       THB  23   5.761  30.722  17.349
  256    H12  TBC  23           H12      THB  23  10.527  30.150  22.073
  257    H11  TBC  23           H11      THB  23  12.223  29.857  20.372
  258   1H7   TBC  23          1H7       THB  23  12.299  30.461  14.525
  259   1H8   TBC  23          1H8       THB  23  14.228  30.439  15.969
  260   2H8   TBC  23          2H8       THB  23  14.453  29.129  14.764
  261    H9   TBC  23           H9       THB  23  14.890  28.425  17.091
  262    HO9  TBC  23           HO9      THB  23  12.670  26.852  16.448
  263   1H10  TBC  23          1H10      THB  23  13.762  29.769  18.548
  Start of MODEL    7
    1   1H5*    C   1          1H5*        C   1   5.847  49.820  14.066
    2   2H5*    C   1          2H5*        C   1   4.683  48.643  13.421
    3    H4*    C   1           H4*        C   1   6.921  48.309  12.497
    4    H3*    C   1           H3*        C   1   5.398  46.234  13.925
    5    H1*    C   1           H1*        C   1   9.363  46.674  14.154
    6   1H4     C   1          1H4         C   1   8.726  45.437  20.483
    7   2H4     C   1          2H4         C   1  10.317  46.161  20.262
    8    H5     C   1           H5         C   1   6.958  45.847  18.931
    9    H6     C   1           H6         C   1   6.528  46.228  16.535
   10    H5T    C   1           H5T        C   1   5.677  48.916  16.021
   11   1H2*    C   1          1H2*        C   1   7.118  45.001  14.728
   12   2H2*    C   1          2H2*        C   1   8.079  45.211  13.270
   13   1H5*    G   2          1H5*        G   2   8.427  45.665  10.908
   14   2H5*    G   2          2H5*        G   2   8.010  44.685   9.488
   15    H4*    G   2           H4*        G   2  10.365  44.478   9.918
   16    H3*    G   2           H3*        G   2   8.861  42.171   9.673
   17    H1*    G   2           H1*        G   2  11.399  42.580  12.562
   18    H8     G   2           H8         G   2   7.683  42.662  13.740
   19    H1     G   2           H1         G   2  12.162  43.031  18.332
   20   1H2     G   2          1H2         G   2  14.165  43.294  17.337
   21   2H2     G   2          2H2         G   2  14.242  43.225  15.561
   22   1H2*    G   2          1H2*        G   2   8.538  41.802  11.957
   23   2H2*    G   2          2H2*        G   2  10.000  40.834  11.756
   24   1H5*    G   3          1H5*        G   3  13.110  42.145  11.269
   25   2H5*    G   3          2H5*        G   3  14.077  41.292  10.070
   26    H4*    G   3           H4*        G   3  15.318  41.080  11.989
   27    H3*    G   3           H3*        G   3  14.209  38.668  11.089
   28    H1*    G   3           H1*        G   3  14.758  39.690  14.694
   29    H8     G   3           H8         G   3  10.934  39.912  13.870
   30    H1     G   3           H1         G   3  12.346  39.796  20.117
   31   1H2     G   3          1H2         G   3  14.560  39.856  20.386
   32   2H2     G   3          2H2         G   3  15.597  39.891  18.939
   33   1H2*    G   3          1H2*        G   3  12.623  38.594  12.799
   34   2H2*    G   3          2H2*        G   3  13.937  37.692  13.630
   35   1H5*    T   4          1H5*        T   4  18.040  38.571  14.125
   36   2H5*    T   4          2H5*        T   4  19.034  37.182  13.644
   37    H4*    T   4           H4*        T   4  19.228  37.737  16.034
   38    H3*    T   4           H3*        T   4  18.951  35.162  15.046
   39   1H2*    T   4          1H2*        T   4  16.685  34.949  15.657
   40   2H2*    T   4          2H2*        T   4  17.383  34.370  17.189
   41    H1*    T   4           H1*        T   4  17.177  36.506  18.208
   42    H3     T   4           H3         T   4  12.843  36.527  19.583
   43   1H5M    T   4          1H5M        T   4  11.379  35.275  15.384
   44   2H5M    T   4          2H5M        T   4  11.916  36.774  14.619
   45   3H5M    T   4          3H5M        T   4  12.845  35.261  14.384
   46    H6     T   4           H6         T   4  14.898  36.214  15.224
   47   1H5*    C   5          1H5*        C   5  18.678  35.528  19.391
   48   2H5*    C   5          2H5*        C   5  20.116  34.822  20.134
   49    H4*    C   5           H4*        C   5  18.572  33.973  21.601
   50    H3*    C   5           H3*        C   5  18.414  32.062  19.232
   51    H1*    C   5           H1*        C   5  15.822  33.094  21.831
   52   1H4     C   5          1H4         C   5  11.734  33.017  16.592
   53   2H4     C   5          2H4         C   5  10.977  33.487  18.112
   54    H5     C   5           H5         C   5  14.176  32.423  16.644
   55    H6     C   5           H6         C   5  16.171  32.299  18.150
   56   1H2*    C   5          1H2*        C   5  16.782  30.925  20.149
   57   2H2*    C   5          2H2*        C   5  17.213  31.331  21.856
   58   1H5*    A   6          1H5*       +A   6  18.813  29.912  22.405
   59   2H5*    A   6          2H5*       +A   6  20.279  30.537  23.122
   60    H4*    A   6           H4*       +A   6  20.219  28.837  24.514
   61    H3*    A   6           H3*       +A   6  21.537  27.536  22.550
   62    H1*    A   6           H1*       +A   6  17.927  26.104  23.441
   63    H8     A   6           H8        +A   6  18.544  28.498  20.319
   64   1H6     A   6          H61        +A   6  12.524  27.537  19.173
   65    H2     A   6           H2        +A   6  13.465  25.602  22.915
   66   1H2*    A   6          1H2*       +A   6  19.777  26.794  21.218
   67   2H2*    A   6          2H2*       +A   6  19.781  25.425  22.336
   68   1H5*    C   7          1H5*        C   7  19.078  25.002  25.203
   69   2H5*    C   7          2H5*        C   7  19.936  23.814  26.182
   70    H4*    C   7           H4*        C   7  18.101  22.564  25.507
   71    H3*    C   7           H3*        C   7  20.471  21.926  23.850
   72    H1*    C   7           H1*        C   7  16.782  21.769  23.331
   73   1H4     C   7          1H4         C   7  14.723  25.596  18.262
   74   2H4     C   7          2H4         C   7  13.480  24.528  18.944
   75    H5     C   7           H5         C   7  17.045  25.389  19.211
   76    H6     C   7           H6         C   7  18.353  24.231  21.019
   77   1H2*    C   7          1H2*        C   7  19.380  22.567  21.952
   78   2H2*    C   7          2H2*        C   7  18.688  20.913  22.055
   79   1H5*    G   8          1H5*        G   8  17.664  21.037  26.793
   80   2H5*    G   8          2H5*        G   8  18.116  20.300  28.327
   81    H4*    G   8           H4*        G   8  15.909  19.703  28.183
   82    H3*    G   8           H3*        G   8  17.525  17.491  27.648
   83    H1*    G   8           H1*        G   8  14.324  18.286  25.630
   84    H8     G   8           H8         G   8  17.571  19.002  23.580
   85    H1     G   8           H1         G   8  12.017  19.687  20.440
   86   1H2     G   8          1H2         G   8  10.388  19.059  21.716
   87   2H2     G   8          2H2         G   8  10.700  18.604  23.394
   88   1H2*    G   8          1H2*        G   8  17.256  17.585  25.304
   89   2H2*    G   8          2H2*        G   8  15.892  16.519  25.703
   90   1H5*    A   9          1H5*        A   9  12.661  16.966  27.552
   91   2H5*    A   9          2H5*        A   9  12.359  15.468  28.456
   92    H4*    A   9           H4*        A   9  10.712  15.782  26.720
   93    H3*    A   9           H3*        A   9  12.188  13.363  26.994
   94    H1*    A   9           H1*        A   9  11.009  15.000  23.661
   95    H8     A   9           H8         A   9  14.871  15.032  24.228
   96   1H6     A   9          H61         A   9  14.842  17.431  18.492
   97   2H6     A   9          H62         A   9  15.890  16.920  19.827
   98    H2     A   9           H2         A   9  10.745  16.680  19.581
   99   1H2*    A   9          1H2*        A   9  13.306  13.507  25.001
  100   2H2*    A   9          2H2*        A   9  11.800  12.838  24.324
  101   1H5*    G  10          1H5*        G  10   8.525  14.017  24.360
  102   2H5*    G  10          2H5*        G  10   7.279  12.826  24.799
  103    H4*    G  10           H4*        G  10   6.840  13.513  22.583
  104    H3*    G  10           H3*        G  10   7.524  10.790  23.093
  105    H1*    G  10           H1*        G  10   8.392  12.870  19.982
  106    H8     G  10           H8         G  10  11.441  12.151  22.296
  107    H1     G  10           H1         G  10  12.859  13.915  16.303
  108   1H2     G  10          1H2         G  10  11.009  14.359  15.207
  109   2H2     G  10          2H2         G  10   9.450  14.185  16.026
  110   1H2*    G  10          1H2*        G  10   9.536  10.849  21.989
  111   2H2*    G  10          2H2*        G  10   8.530  10.524  20.560
  112   1H5*    G  11          1H5*        G  11   6.127  11.806  18.626
  113   2H5*    G  11          2H5*        G  11   4.751  10.733  18.363
  114    H4*    G  11           H4*        G  11   5.777  11.016  16.257
  115    H3*    G  11           H3*        G  11   5.639   8.377  17.345
  116    H1*    G  11           H1*        G  11   8.552   9.904  15.257
  117    H8     G  11           H8         G  11   9.314   9.199  19.025
  118    H1     G  11           H1         G  11  14.266  10.865  15.284
  119   1H2     G  11          1H2         G  11  13.483  11.266  13.195
  120   2H2     G  11          2H2         G  11  11.730  11.123  12.934
  121    H3T    G  11           H3T        G  11   5.829   7.882  14.998
  122   1H2*    G  11          1H2*        G  11   7.904   8.039  17.600
  123   2H2*    G  11          2H2*        G  11   7.847   7.697  15.848
  124   1H5*    C  12          1H5*        C  12  21.091  11.507  10.630
  125   2H5*    C  12          2H5*        C  12  21.323  12.694   9.348
  126    H4*    C  12           H4*        C  12  18.983  12.177   9.365
  127    H3*    C  12           H3*        C  12  19.574  14.830  10.493
  128    H1*    C  12           H1*        C  12  16.791  12.177  11.183
  129   1H4     C  12          1H4         C  12  17.099  12.156  17.799
  130   2H4     C  12          2H4         C  12  15.667  11.314  17.283
  131    H5     C  12           H5         C  12  18.739  12.931  16.236
  132    H6     C  12           H6         C  12  19.173  13.334  13.849
  133    H5T    C  12           H5T        C  12  21.100  13.188  12.135
  134   1H2*    C  12          1H2*        C  12  18.151  14.675  12.208
  135   2H2*    C  12          2H2*        C  12  16.786  14.440  11.068
  136   1H5*    C  13          1H5*        C  13  15.387  14.057   8.741
  137   2H5*    C  13          2H5*        C  13  14.995  15.327   7.577
  138    H4*    C  13           H4*        C  13  12.940  14.718   8.715
  139    H3*    C  13           H3*        C  13  13.860  17.357   8.727
  140    H1*    C  13           H1*        C  13  12.207  15.598  11.667
  141   1H4     C  13          1H4         C  13  16.752  15.208  16.496
  142   2H4     C  13          2H4         C  13  15.211  14.530  17.036
  143    H5     C  13           H5         C  13  17.049  15.835  14.193
  144    H6     C  13           H6         C  13  15.882  16.198  12.057
  145   1H2*    C  13          1H2*        C  13  14.585  17.374  10.920
  146   2H2*    C  13          2H2*        C  13  12.903  17.826  11.274
  147   1H5*    T  14          1H5*        T  14  10.233  16.087  11.051
  148   2H5*    T  14          2H5*        T  14   8.872  16.779  10.175
  149    H4*    T  14           H4*        T  14   7.988  16.353  12.281
  150    H3*    T  14           H3*        T  14   8.279  19.116  11.692
  151   1H2*    T  14          1H2*        T  14   9.861  19.585  13.252
  152   2H2*    T  14          2H2*        T  14   8.508  19.620  14.394
  153    H1*    T  14           H1*        T  14   8.852  17.421  15.125
  154    H3     T  14           H3         T  14  12.510  17.459  17.785
  155   1H5M    T  14          1H5M        T  14  15.258  18.402  14.033
  156   2H5M    T  14          2H5M        T  14  14.095  19.124  12.890
  157   3H5M    T  14          3H5M        T  14  14.674  20.052  14.295
  158    H6     T  14           H6         T  14  11.831  18.611  13.156
  159   1H5*    C  15          1H5*        C  15   5.990  17.534  15.383
  160   2H5*    C  15          2H5*        C  15   4.418  18.322  15.492
  161    H4*    C  15           H4*        C  15   5.119  17.693  17.673
  162    H3*    C  15           H3*        C  15   4.443  20.360  17.036
  163    H1*    C  15           H1*        C  15   7.119  19.156  19.529
  164   1H4     C  15          1H4         C  15  12.739  21.561  16.950
  165   2H4     C  15          2H4         C  15  13.088  20.769  18.488
  166    H5     C  15           H5         C  15  10.582  21.383  15.930
  167    H6     C  15           H6         C  15   8.258  20.653  16.296
  168   1H2*    C  15          1H2*        C  15   6.487  21.243  17.388
  169   2H2*    C  15          2H2*        C  15   6.043  21.226  19.118
  170   1H5*    G  16          1H5*        G  16   4.929  19.612  21.611
  171   2H5*    G  16          2H5*        G  16   3.470  20.224  22.422
  172    H4*    G  16           H4*        G  16   5.351  20.630  23.869
  173    H3*    G  16           H3*        G  16   3.751  22.763  22.865
  174    H1*    G  16           H1*        G  16   7.575  22.772  23.491
  175    H8     G  16           H8         G  16   6.575  23.272  19.746
  176    H1     G  16           H1         G  16  12.859  23.081  21.016
  177   1H2     G  16          1H2         G  16  13.139  22.345  23.041
  178   2H2     G  16          2H2         G  16  11.766  22.119  24.118
  179   1H2*    G  16          1H2*        G  16   5.407  23.701  21.563
  180   2H2*    G  16          2H2*        G  16   5.963  24.474  23.061
  181   1H5*    T  17          1H5*        T  17   6.778  24.371  25.613
  182   2H5*    T  17          2H5*        T  17   6.041  25.246  26.959
  183    H4*    T  17           H4*        T  17   7.661  26.744  26.306
  184    H3*    T  17           H3*        T  17   5.049  27.507  25.085
  185   1H2*    T  17          1H2*        T  17   5.893  27.670  23.044
  186   2H2*    T  17          2H2*        T  17   6.661  29.179  23.627
  187    H1*    T  17           H1*        T  17   8.665  28.006  24.280
  188    H3     T  17           H3         T  17  11.542  27.036  21.017
  189   1H5M    T  17          1H5M        T  17   8.082  26.986  17.861
  190   2H5M    T  17          2H5M        T  17   7.056  25.799  18.678
  191   3H5M    T  17          3H5M        T  17   6.717  27.545  18.833
  192    H6     T  17           H6         T  17   6.734  26.862  21.275
  193   1H5*    G  18          1H5*        G  18   3.558  31.366  24.852
  194   2H5*    G  18          2H5*        G  18   4.789  30.200  24.387
  195    H4*    G  18           H4*        G  18   6.293  31.365  26.148
  196    H3*    G  18           H3*        G  18   4.139  33.229  26.473
  197    H1*    G  18           H1*        G  18   7.469  33.631  24.979
  198    H8     G  18           H8         G  18   5.034  34.338  21.984
  199    H1     G  18           H1         G  18  11.247  33.439  20.635
  200   1H2     G  18          1H2         G  18  12.338  33.564  22.608
  201   2H2     G  18          2H2         G  18  11.424  33.711  24.100
  202   1H2*    G  18          1H2*        G  18   4.543  34.200  24.344
  203   2H2*    G  18          2H2*        G  18   5.650  35.193  25.345
  204   1H5*    A  19          1H5*        A  19   9.106  33.709  27.240
  205   2H5*    A  19          2H5*        A  19   8.883  34.171  28.939
  206    H4*    A  19           H4*        A  19  10.958  34.971  28.492
  207    H3*    A  19           H3*        A  19   9.026  36.903  29.038
  208    H1*    A  19           H1*        A  19  11.600  37.300  26.044
  209    H8     A  19           H8         A  19   7.843  37.053  25.193
  210   1H6     A  19          H61         A  19   9.934  36.921  19.322
  211   2H6     A  19          H62         A  19   8.479  37.078  20.315
  212    H2     A  19           H2         A  19  13.359  36.408  21.917
  213   1H2*    A  19          1H2*        A  19   8.750  37.724  26.932
  214   2H2*    A  19          2H2*        A  19  10.181  38.711  27.268
  215   1H5*    C  20          1H5*        C  20  13.429  37.564  28.463
  216   2H5*    C  20          2H5*        C  20  14.245  38.819  29.399
  217    H4*    C  20           H4*        C  20  15.275  38.488  27.225
  218    H3*    C  20           H3*        C  20  14.371  41.061  28.088
  219    H1*    C  20           H1*        C  20  14.713  39.574  24.620
  220   1H4     C  20          1H4         C  20   8.703  40.119  21.908
  221   2H4     C  20          2H4         C  20   9.853  40.015  20.585
  222    H5     C  20           H5         C  20   9.288  40.258  24.108
  223    H6     C  20           H6         C  20  11.176  39.938  25.700
  224   1H2*    C  20          1H2*        C  20  12.785  41.163  26.433
  225   2H2*    C  20          2H2*        C  20  14.084  41.840  25.449
  226   1H5*    C  21          1H5*        C  21  16.916  40.033  23.616
  227   2H5*    C  21          2H5*        C  21  18.276  40.739  24.492
  228    H4*    C  21           H4*        C  21  18.588  41.633  22.349
  229    H3*    C  21           H3*        C  21  16.784  43.575  23.822
  230    H1*    C  21           H1*        C  21  16.554  42.759  20.066
  231   1H4     C  21          1H4         C  21  10.253  43.167  21.903
  232   2H4     C  21          2H4         C  21  10.478  43.232  20.160
  233    H5     C  21           H5         C  21  12.207  43.029  23.348
  234    H6     C  21           H6         C  21  14.684  42.728  23.333
  235   1H2*    C  21          1H2*        C  21  16.458  44.820  21.936
  236   2H2*    C  21          2H2*        C  21  17.920  44.208  21.122
  237   1H5*    G  22          1H5*        G  22  20.011  44.798  21.490
  238   2H5*    G  22          2H5*        G  22  21.172  46.041  21.984
  239    H4*    G  22           H4*        G  22  20.611  46.077  19.605
  240    H3*    G  22           H3*        G  22  20.700  48.430  21.052
  241    H1*    G  22           H1*        G  22  17.625  47.659  18.643
  242    H8     G  22           H8         G  22  16.991  47.338  22.487
  243    H1     G  22           H1         G  22  11.860  46.804  18.616
  244   1H2     G  22          1H2         G  22  12.502  47.297  16.518
  245   2H2     G  22          2H2         G  22  14.218  47.562  16.202
  246    H3T    G  22           H3T        G  22  20.303  47.887  18.274
  247   1H2*    G  22          1H2*        G  22  18.426  48.852  21.294
  248   2H2*    G  22          2H2*        G  22  18.602  49.523  19.657
  249    H6   TBC  23           H6       THB  23  10.530  29.750  15.326
  250    H2   TBC  23           H2       THB  23   6.168  31.127  22.108
  251    H5   TBC  23           H5       THB  23   8.153  30.115  15.776
  252   2H7   TBC  23          2H7       THB  23  12.816  28.346  15.187
  253    H1   TBC  23           H1       THB  23   8.487  30.808  22.901
  254    H3   TBC  23           H3       THB  23   5.651  31.024  19.695
  255    H4   TBC  23           H4       THB  23   6.354  30.590  17.411
  256    H12  TBC  23           H12      THB  23  10.871  30.463  22.404
  257    H11  TBC  23           H11      THB  23  12.657  30.011  20.821
  258   1H7   TBC  23          1H7       THB  23  12.973  30.069  14.921
  259   1H8   TBC  23          1H8       THB  23  14.874  30.269  16.396
  260   2H8   TBC  23          2H8       THB  23  15.135  28.832  15.359
  261    H9   TBC  23           H9       THB  23  15.520  28.507  17.791
  262    HO9  TBC  23           HO9      THB  23  13.424  26.854  16.705
  263   1H10  TBC  23          1H10      THB  23  14.255  29.814  19.144
  Start of MODEL    8
    1   1H5*    C   1          1H5*        C   1   8.675  51.172  13.442
    2   2H5*    C   1          2H5*        C   1   7.191  50.429  12.810
    3    H4*    C   1           H4*        C   1   9.331  49.051  12.529
    4    H3*    C   1           H3*        C   1   6.916  47.943  13.949
    5    H1*    C   1           H1*        C   1  10.760  47.251  14.169
    6   1H4     C   1          1H4         C   1  10.052  46.174  20.614
    7   2H4     C   1          2H4         C   1  11.761  46.274  20.255
    8    H5     C   1           H5         C   1   8.357  46.831  19.034
    9    H6     C   1           H6         C   1   7.965  47.306  16.657
   10    H5T    C   1           H5T        C   1   8.089  50.281  15.498
   11   1H2*    C   1          1H2*        C   1   8.091  46.145  14.726
   12   2H2*    C   1          2H2*        C   1   9.141  46.055  13.297
   13   1H5*    G   2          1H5*        G   2   9.374  46.022  10.888
   14   2H5*    G   2          2H5*        G   2   8.415  45.310   9.597
   15    H4*    G   2           H4*        G   2  10.491  44.222   9.642
   16    H3*    G   2           H3*        G   2   8.361  42.536   9.809
   17    H1*    G   2           H1*        G   2  11.271  42.183  12.356
   18    H8     G   2           H8         G   2   8.011  43.616  13.871
   19    H1     G   2           H1         G   2  12.964  43.385  17.926
   20   1H2     G   2          1H2         G   2  14.810  42.975  16.837
   21   2H2     G   2          2H2         G   2  14.793  42.768  15.064
   22   1H2*    G   2          1H2*        G   2   8.246  42.554  12.122
   23   2H2*    G   2          2H2*        G   2   9.187  41.077  11.958
   24   1H5*    G   3          1H5*        G   3  12.969  41.652  10.731
   25   2H5*    G   3          2H5*        G   3  13.377  40.302   9.664
   26    H4*    G   3           H4*        G   3  14.992  40.452  11.435
   27    H3*    G   3           H3*        G   3  13.688  38.036  10.877
   28    H1*    G   3           H1*        G   3  14.550  39.338  14.414
   29    H8     G   3           H8         G   3  10.804  39.874  13.501
   30    H1     G   3           H1         G   3  12.177  39.783  19.780
   31   1H2     G   3          1H2         G   3  14.370  39.541  20.039
   32   2H2     G   3          2H2         G   3  15.412  39.406  18.611
   33   1H2*    G   3          1H2*        G   3  12.329  38.033  12.779
   34   2H2*    G   3          2H2*        G   3  13.775  37.287  13.514
   35   1H5*    T   4          1H5*        T   4  16.886  38.344  14.102
   36   2H5*    T   4          2H5*        T   4  18.262  37.386  13.559
   37    H4*    T   4           H4*        T   4  18.502  37.715  15.872
   38    H3*    T   4           H3*        T   4  18.315  35.039  15.047
   39   1H2*    T   4          1H2*        T   4  16.186  34.671  15.880
   40   2H2*    T   4          2H2*        T   4  17.045  34.352  17.410
   41    H1*    T   4           H1*        T   4  16.658  36.543  18.230
   42    H3     T   4           H3         T   4  12.354  36.695  19.542
   43   1H5M    T   4          1H5M        T   4  12.368  35.625  14.223
   44   2H5M    T   4          2H5M        T   4  10.966  35.255  15.245
   45   3H5M    T   4          3H5M        T   4  11.293  36.931  14.792
   46    H6     T   4           H6         T   4  14.429  35.930  15.270
   47   1H5*    C   5          1H5*        C   5  18.598  35.345  19.412
   48   2H5*    C   5          2H5*        C   5  19.972  34.513  20.144
   49    H4*    C   5           H4*        C   5  18.302  33.670  21.506
   50    H3*    C   5           H3*        C   5  18.094  31.909  19.025
   51    H1*    C   5           H1*        C   5  15.668  33.067  21.719
   52   1H4     C   5          1H4         C   5  11.184  32.983  16.819
   53   2H4     C   5          2H4         C   5  10.533  33.639  18.325
   54    H5     C   5           H5         C   5  13.627  32.505  16.674
   55    H6     C   5           H6         C   5  15.672  32.291  18.040
   56   1H2*    C   5          1H2*        C   5  16.279  30.899  19.816
   57   2H2*    C   5          2H2*        C   5  16.745  31.055  21.530
   58   1H5*    A   6          1H5*       +A   6  18.737  29.778  22.362
   59   2H5*    A   6          2H5*       +A   6  20.319  30.285  22.903
   60    H4*    A   6           H4*       +A   6  20.286  28.564  24.284
   61    H3*    A   6           H3*       +A   6  21.201  27.200  22.076
   62    H1*    A   6           H1*       +A   6  17.642  26.027  23.644
   63    H8     A   6           H8        +A   6  18.120  28.368  20.497
   64   1H6     A   6          H61        +A   6  12.051  27.514  19.397
   65    H2     A   6           H2        +A   6  13.017  25.430  23.028
   66   1H2*    A   6          1H2*       +A   6  19.255  26.376  21.192
   67   2H2*    A   6          2H2*       +A   6  19.343  25.154  22.441
   68   1H5*    C   7          1H5*        C   7  19.184  24.863  24.960
   69   2H5*    C   7          2H5*        C   7  20.113  23.750  25.941
   70    H4*    C   7           H4*        C   7  18.230  22.473  25.651
   71    H3*    C   7           H3*        C   7  20.306  21.616  23.816
   72    H1*    C   7           H1*        C   7  16.592  21.570  23.422
   73   1H4     C   7          1H4         C   7  14.511  25.232  18.217
   74   2H4     C   7          2H4         C   7  13.290  24.302  19.084
   75    H5     C   7           H5         C   7  16.928  24.990  19.172
   76    H6     C   7           H6         C   7  18.191  23.956  21.009
   77   1H2*    C   7          1H2*        C   7  19.167  22.363  21.987
   78   2H2*    C   7          2H2*        C   7  18.453  20.733  22.092
   79   1H5*    G   8          1H5*        G   8  17.490  21.127  27.175
   80   2H5*    G   8          2H5*        G   8  17.918  20.259  28.652
   81    H4*    G   8           H4*        G   8  15.670  19.704  28.407
   82    H3*    G   8           H3*        G   8  17.384  17.525  27.887
   83    H1*    G   8           H1*        G   8  14.218  18.337  25.784
   84    H8     G   8           H8         G   8  17.558  18.631  23.788
   85    H1     G   8           H1         G   8  12.191  19.924  20.514
   86   1H2     G   8          1H2         G   8  10.478  19.356  21.727
   87   2H2     G   8          2H2         G   8  10.724  18.819  23.389
   88   1H2*    G   8          1H2*        G   8  17.140  17.542  25.614
   89   2H2*    G   8          2H2*        G   8  15.729  16.522  25.957
   90   1H5*    A   9          1H5*        A   9  12.762  17.035  27.736
   91   2H5*    A   9          2H5*        A   9  12.252  15.588  28.615
   92    H4*    A   9           H4*        A   9  10.712  16.087  26.873
   93    H3*    A   9           H3*        A   9  11.843  13.519  27.091
   94    H1*    A   9           H1*        A   9  10.924  15.368  23.859
   95    H8     A   9           H8         A   9  14.763  15.217  24.465
   96   1H6     A   9          H61         A   9  15.006  17.283  18.589
   97   2H6     A   9          H62         A   9  15.989  17.015  20.038
   98    H2     A   9           H2         A   9  10.917  16.454  19.447
   99   1H2*    A   9          1H2*        A   9  13.145  13.718  25.171
  100   2H2*    A   9          2H2*        A   9  11.646  13.137  24.393
  101   1H5*    G  10          1H5*        G  10   8.316  14.424  24.134
  102   2H5*    G  10          2H5*        G  10   7.045  13.206  24.359
  103    H4*    G  10           H4*        G  10   7.051  13.856  22.059
  104    H3*    G  10           H3*        G  10   7.545  11.131  22.792
  105    H1*    G  10           H1*        G  10   8.875  13.132  19.794
  106    H8     G  10           H8         G  10  11.682  12.349  22.366
  107    H1     G  10           H1         G  10  13.621  14.214  16.538
  108   1H2     G  10          1H2         G  10  11.800  14.663  15.289
  109   2H2     G  10          2H2         G  10  10.225  14.549  16.092
  110   1H2*    G  10          1H2*        G  10   9.686  11.089  21.918
  111   2H2*    G  10          2H2*        G  10   8.832  10.782  20.385
  112   1H5*    G  11          1H5*        G  11   7.083  12.574  18.567
  113   2H5*    G  11          2H5*        G  11   5.472  12.068  18.066
  114    H4*    G  11           H4*        G  11   6.467  12.373  16.026
  115    H3*    G  11           H3*        G  11   6.169   9.643  16.625
  116    H1*    G  11           H1*        G  11   9.300  11.233  14.933
  117    H8     G  11           H8         G  11   9.872   9.982  18.573
  118    H1     G  11           H1         G  11  15.149  11.139  15.077
  119   1H2     G  11          1H2         G  11  14.479  11.944  13.021
  120   2H2     G  11          2H2         G  11  12.745  12.287  12.853
  121    H3T    G  11           H3T        G  11   6.215   9.373  14.389
  122   1H2*    G  11          1H2*        G  11   8.393   9.208  17.029
  123   2H2*    G  11          2H2*        G  11   8.481   9.014  15.253
  124   1H5*    C  12          1H5*        C  12  22.471  13.018  10.901
  125   2H5*    C  12          2H5*        C  12  22.444  14.623  10.151
  126    H4*    C  12           H4*        C  12  20.548  13.356   9.368
  127    H3*    C  12           H3*        C  12  20.242  15.873  10.712
  128    H1*    C  12           H1*        C  12  17.839  12.748  10.881
  129   1H4     C  12          1H4         C  12  18.041  12.046  17.487
  130   2H4     C  12          2H4         C  12  16.519  11.389  16.953
  131    H5     C  12           H5         C  12  19.690  12.930  16.009
  132    H6     C  12           H6         C  12  20.206  13.432  13.648
  133    H5T    C  12           H5T        C  12  22.857  14.988  12.300
  134   1H2*    C  12          1H2*        C  12  18.863  15.174  12.356
  135   2H2*    C  12          2H2*        C  12  17.594  15.029  11.112
  136   1H5*    C  13          1H5*        C  13  16.333  14.672   9.021
  137   2H5*    C  13          2H5*        C  13  15.848  15.812   7.761
  138    H4*    C  13           H4*        C  13  13.882  15.349   8.983
  139    H3*    C  13           H3*        C  13  14.820  18.035   9.142
  140    H1*    C  13           H1*        C  13  13.076  15.984  11.829
  141   1H4     C  13          1H4         C  13  17.307  15.368  16.915
  142   2H4     C  13          2H4         C  13  15.785  14.583  17.255
  143    H5     C  13           H5         C  13  17.831  15.962  14.529
  144    H6     C  13           H6         C  13  16.729  16.546  12.398
  145   1H2*    C  13          1H2*        C  13  15.390  17.932  11.379
  146   2H2*    C  13          2H2*        C  13  13.669  18.295  11.631
  147   1H5*    T  14          1H5*        T  14  10.784  16.714  11.013
  148   2H5*    T  14          2H5*        T  14   9.603  17.625  10.066
  149    H4*    T  14           H4*        T  14   8.485  17.116  12.033
  150    H3*    T  14           H3*        T  14   8.945  19.841  11.574
  151   1H2*    T  14          1H2*        T  14  10.602  20.121  13.138
  152   2H2*    T  14          2H2*        T  14   9.253  20.369  14.253
  153    H1*    T  14           H1*        T  14   9.252  18.124  15.003
  154    H3     T  14           H3         T  14  12.691  17.371  17.793
  155   1H5M    T  14          1H5M        T  14  15.715  18.724  14.227
  156   2H5M    T  14          2H5M        T  14  14.686  19.926  13.401
  157   3H5M    T  14          3H5M        T  14  15.310  20.239  15.032
  158    H6     T  14           H6         T  14  12.452  19.185  13.341
  159   1H5*    C  15          1H5*        C  15   6.498  18.122  15.134
  160   2H5*    C  15          2H5*        C  15   4.889  18.845  15.032
  161    H4*    C  15           H4*        C  15   5.252  18.134  17.300
  162    H3*    C  15           H3*        C  15   4.829  20.917  16.752
  163    H1*    C  15           H1*        C  15   7.300  19.377  19.397
  164   1H4     C  15          1H4         C  15  13.036  21.981  17.405
  165   2H4     C  15          2H4         C  15  13.267  20.930  18.788
  166    H5     C  15           H5         C  15  10.947  21.709  16.045
  167    H6     C  15           H6         C  15   8.560  21.041  16.273
  168   1H2*    C  15          1H2*        C  15   6.743  21.762  17.651
  169   2H2*    C  15          2H2*        C  15   6.099  21.313  19.249
  170   1H5*    G  16          1H5*        G  16   4.790  19.937  21.207
  171   2H5*    G  16          2H5*        G  16   3.209  20.319  21.893
  172    H4*    G  16           H4*        G  16   4.758  20.759  23.603
  173    H3*    G  16           H3*        G  16   3.242  22.875  22.621
  174    H1*    G  16           H1*        G  16   7.014  23.166  23.545
  175    H8     G  16           H8         G  16   6.339  23.864  19.816
  176    H1     G  16           H1         G  16  12.586  23.338  21.219
  177   1H2     G  16          1H2         G  16  12.798  22.376  23.177
  178   2H2     G  16          2H2         G  16  11.381  21.994  24.129
  179   1H2*    G  16          1H2*        G  16   4.931  23.867  21.426
  180   2H2*    G  16          2H2*        G  16   5.274  24.704  22.954
  181   1H5*    T  17          1H5*        T  17   6.009  24.165  25.690
  182   2H5*    T  17          2H5*        T  17   5.378  25.168  26.990
  183    H4*    T  17           H4*        T  17   7.327  26.269  26.373
  184    H3*    T  17           H3*        T  17   4.889  27.597  25.228
  185   1H2*    T  17          1H2*        T  17   5.956  28.280  23.396
  186   2H2*    T  17          2H2*        T  17   7.094  29.189  24.436
  187    H1*    T  17           H1*        T  17   8.611  27.427  24.586
  188    H3     T  17           H3         T  17  11.084  27.131  20.997
  189   1H5M    T  17          1H5M        T  17   7.400  27.042  18.054
  190   2H5M    T  17          2H5M        T  17   6.283  26.095  19.042
  191   3H5M    T  17          3H5M        T  17   6.198  27.875  19.053
  192    H6     T  17           H6         T  17   6.313  27.073  21.595
  193   1H5*    G  18          1H5*        G  18   3.571  31.321  25.499
  194   2H5*    G  18          2H5*        G  18   4.697  30.142  24.853
  195    H4*    G  18           H4*        G  18   6.327  31.104  26.697
  196    H3*    G  18           H3*        G  18   4.186  32.946  27.102
  197    H1*    G  18           H1*        G  18   7.502  33.555  25.553
  198    H8     G  18           H8         G  18   5.118  34.884  22.835
  199    H1     G  18           H1         G  18  11.055  33.527  20.867
  200   1H2     G  18          1H2         G  18  12.270  33.265  22.751
  201   2H2     G  18          2H2         G  18  11.441  33.245  24.303
  202   1H2*    G  18          1H2*        G  18   4.544  33.963  24.954
  203   2H2*    G  18          2H2*        G  18   5.600  34.990  25.975
  204   1H5*    A  19          1H5*        A  19   9.003  33.138  27.849
  205   2H5*    A  19          2H5*        A  19   9.111  33.919  29.435
  206    H4*    A  19           H4*        A  19  11.147  34.374  28.306
  207    H3*    A  19           H3*        A  19   9.476  36.494  29.161
  208    H1*    A  19           H1*        A  19  11.648  36.434  25.961
  209    H8     A  19           H8         A  19   7.817  36.695  25.301
  210   1H6     A  19          H61         A  19   9.736  36.926  19.356
  211   2H6     A  19          H62         A  19   8.296  37.193  20.338
  212    H2     A  19           H2         A  19  13.207  36.449  21.800
  213   1H2*    A  19          1H2*        A  19   8.916  37.222  27.074
  214   2H2*    A  19          2H2*        A  19  10.441  38.116  27.139
  215   1H5*    C  20          1H5*        C  20  13.597  36.556  27.327
  216   2H5*    C  20          2H5*        C  20  14.703  37.470  28.371
  217    H4*    C  20           H4*        C  20  15.537  37.539  26.117
  218    H3*    C  20           H3*        C  20  14.884  39.912  27.607
  219    H1*    C  20           H1*        C  20  14.769  39.265  23.879
  220   1H4     C  20          1H4         C  20   8.586  40.185  21.702
  221   2H4     C  20          2H4         C  20   9.783  40.255  20.418
  222    H5     C  20           H5         C  20   9.352  39.971  24.054
  223    H6     C  20           H6         C  20  11.363  39.512  25.426
  224   1H2*    C  20          1H2*        C  20  13.211  40.541  26.172
  225   2H2*    C  20          2H2*        C  20  14.520  41.271  25.232
  226   1H5*    C  21          1H5*        C  21  16.822  39.000  22.913
  227   2H5*    C  21          2H5*        C  21  18.355  39.359  23.715
  228    H4*    C  21           H4*        C  21  18.733  40.146  21.533
  229    H3*    C  21           H3*        C  21  17.874  42.368  23.367
  230    H1*    C  21           H1*        C  21  16.981  42.067  19.568
  231   1H4     C  21          1H4         C  21  10.894  43.309  21.687
  232   2H4     C  21          2H4         C  21  11.135  43.736  19.989
  233    H5     C  21           H5         C  21  12.809  42.681  23.028
  234    H6     C  21           H6         C  21  15.159  41.912  22.835
  235   1H2*    C  21          1H2*        C  21  17.238  43.776  21.855
  236   2H2*    C  21          2H2*        C  21  18.501  43.301  20.679
  237   1H5*    G  22          1H5*        G  22  20.979  43.106  20.469
  238   2H5*    G  22          2H5*        G  22  22.397  44.002  21.017
  239    H4*    G  22           H4*        G  22  21.683  44.623  18.756
  240    H3*    G  22           H3*        G  22  22.367  46.531  20.641
  241    H1*    G  22           H1*        G  22  19.137  46.890  18.414
  242    H8     G  22           H8         G  22  18.561  46.086  22.168
  243    H1     G  22           H1         G  22  13.292  46.778  18.551
  244   1H2     G  22          1H2         G  22  13.949  47.286  16.440
  245   2H2     G  22          2H2         G  22  15.684  47.385  16.115
  246    H3T    G  22           H3T        G  22  21.575  46.997  17.923
  247   1H2*    G  22          1H2*        G  22  20.238  47.183  21.236
  248   2H2*    G  22          2H2*        G  22  20.423  48.289  19.848
  249    H6   TBC  23           H6       THB  23  10.030  29.924  15.571
  250    H2   TBC  23           H2       THB  23   5.892  31.054  22.555
  251    H5   TBC  23           H5       THB  23   7.703  30.413  16.105
  252   2H7   TBC  23          2H7       THB  23  12.203  28.330  15.356
  253    H1   TBC  23           H1       THB  23   8.251  30.730  23.245
  254    H3   TBC  23           H3       THB  23   5.310  31.175  20.154
  255    H4   TBC  23           H4       THB  23   5.960  30.901  17.800
  256    H12  TBC  23           H12      THB  23  10.596  30.366  22.655
  257    H11  TBC  23           H11      THB  23  12.320  29.927  21.011
  258   1H7   TBC  23          1H7       THB  23  12.488  30.051  15.101
  259   1H8   TBC  23          1H8       THB  23  14.441  30.066  16.464
  260   2H8   TBC  23          2H8       THB  23  14.541  28.579  15.470
  261    H9   TBC  23           H9       THB  23  15.008  28.246  17.908
  262    HO9  TBC  23           HO9      THB  23  12.708  26.785  16.995
  263   1H10  TBC  23          1H10      THB  23  13.896  29.707  19.228
  Start of MODEL    9
    1   1H5*    C   1          1H5*        C   1   8.022  51.286  15.330
    2   2H5*    C   1          2H5*        C   1   6.392  50.693  14.975
    3    H4*    C   1           H4*        C   1   8.029  49.877  13.347
    4    H3*    C   1           H3*        C   1   6.315  48.094  14.813
    5    H1*    C   1           H1*        C   1  10.274  47.286  14.523
    6   1H4     C   1          1H4         C   1  10.091  46.671  21.017
    7   2H4     C   1          2H4         C   1  11.775  46.904  20.544
    8    H5     C   1           H5         C   1   8.273  47.046  19.516
    9    H6     C   1           H6         C   1   7.689  47.409  17.192
   10    H5T    C   1           H5T        C   1   8.187  49.697  16.941
   11   1H2*    C   1          1H2*        C   1   7.692  46.400  15.341
   12   2H2*    C   1          2H2*        C   1   8.463  46.391  13.758
   13   1H5*    G   2          1H5*        G   2   8.666  46.673  11.375
   14   2H5*    G   2          2H5*        G   2   7.822  45.866  10.050
   15    H4*    G   2           H4*        G   2  10.020  44.935  10.286
   16    H3*    G   2           H3*        G   2   7.914  43.166  10.288
   17    H1*    G   2           H1*        G   2  10.694  42.920  13.007
   18    H8     G   2           H8         G   2   7.253  43.941  14.491
   19    H1     G   2           H1         G   2  12.222  43.625  18.560
   20   1H2     G   2          1H2         G   2  14.023  43.115  17.373
   21   2H2     G   2          2H2         G   2  13.940  43.154  15.595
   22   1H2*    G   2          1H2*        G   2   7.695  42.999  12.588
   23   2H2*    G   2          2H2*        G   2   8.814  41.646  12.372
   24   1H5*    G   3          1H5*        G   3  12.251  42.253  11.314
   25   2H5*    G   3          2H5*        G   3  12.821  41.054  10.151
   26    H4*    G   3           H4*        G   3  14.313  40.964  11.923
   27    H3*    G   3           H3*        G   3  12.730  38.648  11.410
   28    H1*    G   3           H1*        G   3  13.984  39.950  14.912
   29    H8     G   3           H8         G   3  10.250  40.546  14.053
   30    H1     G   3           H1         G   3  11.599  39.944  20.321
   31   1H2     G   3          1H2         G   3  13.737  39.585  20.590
   32   2H2     G   3          2H2         G   3  14.781  39.488  19.180
   33   1H2*    G   3          1H2*        G   3  11.737  38.525  13.460
   34   2H2*    G   3          2H2*        G   3  13.308  37.883  14.020
   35   1H5*    T   4          1H5*        T   4  16.911  38.469  13.601
   36   2H5*    T   4          2H5*        T   4  17.823  37.103  12.972
   37    H4*    T   4           H4*        T   4  18.488  37.733  15.210
   38    H3*    T   4           H3*        T   4  18.085  35.081  14.493
   39   1H2*    T   4          1H2*        T   4  16.053  34.813  15.582
   40   2H2*    T   4          2H2*        T   4  17.075  34.448  16.988
   41    H1*    T   4           H1*        T   4  16.901  36.626  17.874
   42    H3     T   4           H3         T   4  12.736  36.777  19.673
   43   1H5M    T   4          1H5M        T   4  12.201  35.317  14.506
   44   2H5M    T   4          2H5M        T   4  10.915  35.171  15.719
   45   3H5M    T   4          3H5M        T   4  11.199  36.731  14.947
   46    H6     T   4           H6         T   4  14.348  36.127  15.176
   47   1H5*    C   5          1H5*        C   5  18.820  35.574  18.902
   48   2H5*    C   5          2H5*        C   5  20.295  34.725  19.416
   49    H4*    C   5           H4*        C   5  18.799  34.150  21.119
   50    H3*    C   5           H3*        C   5  18.560  32.019  18.957
   51    H1*    C   5           H1*        C   5  16.157  33.334  21.630
   52   1H4     C   5          1H4         C   5  11.653  32.863  16.803
   53   2H4     C   5          2H4         C   5  10.951  33.393  18.336
   54    H5     C   5           H5         C   5  14.105  32.566  16.631
   55    H6     C   5           H6         C   5  16.192  32.487  17.974
   56   1H2*    C   5          1H2*        C   5  16.894  31.018  20.016
   57   2H2*    C   5          2H2*        C   5  17.468  31.467  21.654
   58   1H5*    A   6          1H5*       +A   6  19.391  29.983  22.171
   59   2H5*    A   6          2H5*       +A   6  20.891  30.537  22.834
   60    H4*    A   6           H4*       +A   6  20.934  28.706  24.113
   61    H3*    A   6           H3*       +A   6  22.035  27.456  21.988
   62    H1*    A   6           H1*       +A   6  18.495  26.127  23.166
   63    H8     A   6           H8        +A   6  18.765  28.727  20.203
   64   1H6     A   6          H61        +A   6  12.750  27.511  19.206
   65    H2     A   6           H2        +A   6  13.891  25.530  22.886
   66   1H2*    A   6          1H2*       +A   6  20.105  27.061  20.795
   67   2H2*    A   6          2H2*       +A   6  20.141  25.515  21.638
   68   1H5*    C   7          1H5*        C   7  19.546  24.876  24.732
   69   2H5*    C   7          2H5*        C   7  20.480  23.605  25.489
   70    H4*    C   7           H4*        C   7  18.386  22.608  25.248
   71    H3*    C   7           H3*        C   7  20.410  21.589  23.420
   72    H1*    C   7           H1*        C   7  16.682  21.891  23.078
   73   1H4     C   7          1H4         C   7  14.989  25.379  17.657
   74   2H4     C   7          2H4         C   7  13.746  24.331  18.324
   75    H5     C   7           H5         C   7  17.342  25.120  18.718
   76    H6     C   7           H6         C   7  18.475  24.186  20.714
   77   1H2*    C   7          1H2*        C   7  19.302  22.357  21.571
   78   2H2*    C   7          2H2*        C   7  18.418  20.814  21.748
   79   1H5*    G   8          1H5*        G   8  17.139  21.138  26.134
   80   2H5*    G   8          2H5*        G   8  17.628  20.828  27.802
   81    H4*    G   8           H4*        G   8  15.522  20.056  28.034
   82    H3*    G   8           H3*        G   8  17.009  17.799  27.587
   83    H1*    G   8           H1*        G   8  13.835  18.431  25.348
   84    H8     G   8           H8         G   8  17.222  18.941  23.539
   85    H1     G   8           H1         G   8  11.970  20.316  20.115
   86   1H2     G   8          1H2         G   8  10.200  19.914  21.360
   87   2H2     G   8          2H2         G   8  10.437  19.438  23.051
   88   1H2*    G   8          1H2*        G   8  16.780  17.749  25.268
   89   2H2*    G   8          2H2*        G   8  15.417  16.717  25.691
   90   1H5*    A   9          1H5*        A   9  12.400  17.743  27.643
   91   2H5*    A   9          2H5*        A   9  11.873  16.534  28.819
   92    H4*    A   9           H4*        A   9  10.102  16.904  27.273
   93    H3*    A   9           H3*        A   9  10.999  14.341  27.729
   94    H1*    A   9           H1*        A   9  10.271  15.617  24.134
   95    H8     A   9           H8         A   9  14.073  15.338  24.899
   96   1H6     A   9          H61         A   9  14.524  17.441  19.014
   97   2H6     A   9          H62         A   9  15.485  17.118  20.471
   98    H2     A   9           H2         A   9  10.375  16.918  19.888
   99   1H2*    A   9          1H2*        A   9  12.362  14.217  25.840
  100   2H2*    A   9          2H2*        A   9  10.879  13.540  25.131
  101   1H5*    G  10          1H5*        G  10   7.705  15.045  24.495
  102   2H5*    G  10          2H5*        G  10   6.316  14.009  24.853
  103    H4*    G  10           H4*        G  10   6.309  14.381  22.516
  104    H3*    G  10           H3*        G  10   6.608  11.712  23.423
  105    H1*    G  10           H1*        G  10   8.195  13.340  20.332
  106    H8     G  10           H8         G  10  10.867  12.736  23.108
  107    H1     G  10           H1         G  10  13.101  13.835  17.182
  108   1H2     G  10          1H2         G  10  11.357  13.797  15.767
  109   2H2     G  10          2H2         G  10   9.721  13.852  16.482
  110   1H2*    G  10          1H2*        G  10   8.808  11.521  22.699
  111   2H2*    G  10          2H2*        G  10   8.025  11.083  21.154
  112   1H5*    G  11          1H5*        G  11   6.381  12.179  19.022
  113   2H5*    G  11          2H5*        G  11   4.946  11.405  18.352
  114    H4*    G  11           H4*        G  11   6.489  11.168  16.656
  115    H3*    G  11           H3*        G  11   6.060   8.657  17.997
  116    H1*    G  11           H1*        G  11   9.154  10.110  16.273
  117    H8     G  11           H8         G  11   9.701  10.004  20.134
  118    H1     G  11           H1         G  11  15.025  10.545  16.592
  119   1H2     G  11          1H2         G  11  14.478  10.892  14.502
  120   2H2     G  11          2H2         G  11  12.762  11.172  14.145
  121    H3T    G  11           H3T        G  11   6.570   7.930  15.809
  122   1H2*    G  11          1H2*        G  11   8.277   8.487  18.724
  123   2H2*    G  11          2H2*        G  11   8.549   7.890  17.054
  124   1H5*    C  12          1H5*        C  12  22.618  12.106  13.125
  125   2H5*    C  12          2H5*        C  12  22.665  13.531  12.077
  126    H4*    C  12           H4*        C  12  21.035  12.023  11.192
  127    H3*    C  12           H3*        C  12  20.324  14.644  11.994
  128    H1*    C  12           H1*        C  12  18.054  11.439  12.554
  129   1H4     C  12          1H4         C  12  17.648  12.078  19.175
  130   2H4     C  12          2H4         C  12  16.192  11.329  18.566
  131    H5     C  12           H5         C  12  19.504  12.615  17.678
  132    H6     C  12           H6         C  12  20.196  12.689  15.310
  133    H5T    C  12           H5T        C  12  22.687  14.045  14.354
  134   1H2*    C  12          1H2*        C  12  18.778  14.167  13.550
  135   2H2*    C  12          2H2*        C  12  17.706  13.649  12.216
  136   1H5*    C  13          1H5*        C  13  16.638  12.926   9.824
  137   2H5*    C  13          2H5*        C  13  16.265  14.029   8.493
  138    H4*    C  13           H4*        C  13  14.195  13.439   9.528
  139    H3*    C  13           H3*        C  13  14.968  16.141   9.377
  140    H1*    C  13           H1*        C  13  13.072  14.499  12.278
  141   1H4     C  13          1H4         C  13  16.848  15.229  17.656
  142   2H4     C  13          2H4         C  13  15.377  14.344  18.060
  143    H5     C  13           H5         C  13  17.547  15.375  15.296
  144    H6     C  13           H6         C  13  16.640  15.384  13.009
  145   1H2*    C  13          1H2*        C  13  15.371  16.408  11.639
  146   2H2*    C  13          2H2*        C  13  13.623  16.742  11.686
  147   1H5*    T  14          1H5*        T  14  10.806  15.089  11.094
  148   2H5*    T  14          2H5*        T  14   9.644  15.835   9.997
  149    H4*    T  14           H4*        T  14   8.536  15.659  12.027
  150    H3*    T  14           H3*        T  14   8.920  18.259  11.066
  151   1H2*    T  14          1H2*        T  14  10.616  18.752  12.575
  152   2H2*    T  14          2H2*        T  14   9.247  19.309  13.546
  153    H1*    T  14           H1*        T  14   9.091  17.187  14.721
  154    H3     T  14           H3         T  14  12.243  17.267  17.986
  155   1H5M    T  14          1H5M        T  14  15.016  19.452  14.635
  156   2H5M    T  14          2H5M        T  14  15.620  17.788  14.601
  157   3H5M    T  14          3H5M        T  14  14.669  18.418  13.233
  158    H6     T  14           H6         T  14  12.431  17.913  13.211
  159   1H5*    C  15          1H5*        C  15   6.326  17.246  14.864
  160   2H5*    C  15          2H5*        C  15   4.765  18.045  14.666
  161    H4*    C  15           H4*        C  15   5.160  17.793  17.001
  162    H3*    C  15           H3*        C  15   4.922  20.422  15.870
  163    H1*    C  15           H1*        C  15   7.227  19.279  18.846
  164   1H4     C  15          1H4         C  15  13.113  21.237  16.426
  165   2H4     C  15          2H4         C  15  13.190  20.843  18.135
  166    H5     C  15           H5         C  15  11.012  20.781  15.188
  167    H6     C  15           H6         C  15   8.642  20.058  15.493
  168   1H2*    C  15          1H2*        C  15   6.900  21.259  16.581
  169   2H2*    C  15          2H2*        C  15   6.206  21.265  18.221
  170   1H5*    G  16          1H5*        G  16   4.676  19.970  20.340
  171   2H5*    G  16          2H5*        G  16   3.212  20.689  21.017
  172    H4*    G  16           H4*        G  16   4.987  20.976  22.600
  173    H3*    G  16           H3*        G  16   3.535  23.135  21.521
  174    H1*    G  16           H1*        G  16   7.276  23.166  22.473
  175    H8     G  16           H8         G  16   6.682  23.362  18.628
  176    H1     G  16           H1         G  16  12.840  23.635  20.467
  177   1H2     G  16          1H2         G  16  12.931  23.135  22.614
  178   2H2     G  16          2H2         G  16  11.441  23.016  23.556
  179   1H2*    G  16          1H2*        G  16   5.287  24.016  20.322
  180   2H2*    G  16          2H2*        G  16   5.659  24.848  21.848
  181   1H5*    T  17          1H5*        T  17   6.486  24.029  24.988
  182   2H5*    T  17          2H5*        T  17   5.628  24.955  26.230
  183    H4*    T  17           H4*        T  17   7.794  25.932  26.120
  184    H3*    T  17           H3*        T  17   5.609  27.537  24.832
  185   1H2*    T  17          1H2*        T  17   6.885  28.304  23.203
  186   2H2*    T  17          2H2*        T  17   7.964  29.054  24.414
  187    H1*    T  17           H1*        T  17   9.418  27.230  24.466
  188    H3     T  17           H3         T  17  11.929  26.930  20.855
  189   1H5M    T  17          1H5M        T  17   6.744  26.970  19.124
  190   2H5M    T  17          2H5M        T  17   7.956  27.960  18.289
  191   3H5M    T  17          3H5M        T  17   8.023  26.215  18.137
  192    H6     T  17           H6         T  17   7.160  27.024  21.442
  193   1H5*    G  18          1H5*        G  18   4.103  31.027  25.202
  194   2H5*    G  18          2H5*        G  18   5.291  29.861  24.660
  195    H4*    G  18           H4*        G  18   6.855  30.876  26.476
  196    H3*    G  18           H3*        G  18   4.615  32.592  26.997
  197    H1*    G  18           H1*        G  18   7.890  33.382  25.358
  198    H8     G  18           H8         G  18   5.215  34.085  22.548
  199    H1     G  18           H1         G  18  11.370  33.443  20.795
  200   1H2     G  18          1H2         G  18  12.585  33.327  22.720
  201   2H2     G  18          2H2         G  18  11.714  33.413  24.262
  202   1H2*    G  18          1H2*        G  18   4.898  33.830  24.995
  203   2H2*    G  18          2H2*        G  18   6.037  34.746  26.034
  204   1H5*    A  19          1H5*        A  19   9.117  33.355  27.900
  205   2H5*    A  19          2H5*        A  19   9.206  33.901  29.576
  206    H4*    A  19           H4*        A  19  11.153  34.694  28.600
  207    H3*    A  19           H3*        A  19   9.293  36.755  29.296
  208    H1*    A  19           H1*        A  19  11.778  36.620  26.285
  209    H8     A  19           H8         A  19   7.983  36.685  25.388
  210   1H6     A  19          H61         A  19  10.057  37.022  19.536
  211   2H6     A  19          H62         A  19   8.612  37.222  20.529
  212    H2     A  19           H2         A  19  13.513  36.544  22.075
  213   1H2*    A  19          1H2*        A  19   8.990  37.503  27.167
  214   2H2*    A  19          2H2*        A  19  10.531  38.339  27.396
  215   1H5*    C  20          1H5*        C  20  13.617  36.994  28.125
  216   2H5*    C  20          2H5*        C  20  14.623  37.994  29.179
  217    H4*    C  20           H4*        C  20  15.554  37.946  26.950
  218    H3*    C  20           H3*        C  20  14.916  40.418  28.199
  219    H1*    C  20           H1*        C  20  14.698  39.497  24.532
  220   1H4     C  20          1H4         C  20   8.546  40.656  22.386
  221   2H4     C  20          2H4         C  20   9.610  40.554  21.010
  222    H5     C  20           H5         C  20   9.326  40.442  24.636
  223    H6     C  20           H6         C  20  11.287  39.918  26.038
  224   1H2*    C  20          1H2*        C  20  13.127  40.806  26.809
  225   2H2*    C  20          2H2*        C  20  14.350  41.583  25.786
  226   1H5*    C  21          1H5*        C  21  16.515  39.315  23.368
  227   2H5*    C  21          2H5*        C  21  18.054  39.596  24.171
  228    H4*    C  21           H4*        C  21  18.561  40.355  22.045
  229    H3*    C  21           H3*        C  21  17.563  42.700  23.629
  230    H1*    C  21           H1*        C  21  16.623  42.125  19.871
  231   1H4     C  21          1H4         C  21  10.678  43.461  22.346
  232   2H4     C  21          2H4         C  21  10.780  43.821  20.626
  233    H5     C  21           H5         C  21  12.746  42.985  23.615
  234    H6     C  21           H6         C  21  15.080  42.252  23.302
  235   1H2*    C  21          1H2*        C  21  16.957  43.987  21.961
  236   2H2*    C  21          2H2*        C  21  18.216  43.364  20.845
  237   1H5*    G  22          1H5*        G  22  20.794  43.044  20.663
  238   2H5*    G  22          2H5*        G  22  22.201  43.962  21.210
  239    H4*    G  22           H4*        G  22  21.759  44.274  18.831
  240    H3*    G  22           H3*        G  22  22.402  46.389  20.409
  241    H1*    G  22           H1*        G  22  19.121  46.643  18.202
  242    H8     G  22           H8         G  22  18.612  46.347  22.013
  243    H1     G  22           H1         G  22  13.194  46.731  18.583
  244   1H2     G  22          1H2         G  22  13.643  46.709  16.449
  245   2H2     G  22          2H2         G  22  15.272  46.308  15.893
  246    H3T    G  22           H3T        G  22  21.573  46.436  17.677
  247   1H2*    G  22          1H2*        G  22  20.273  47.069  20.977
  248   2H2*    G  22          2H2*        G  22  20.447  48.075  19.529
  249    H6   TBC  23           H6       THB  23  10.636  30.088  15.480
  250    H2   TBC  23           H2       THB  23   6.522  30.880  22.506
  251    H5   TBC  23           H5       THB  23   8.295  30.503  16.045
  252   2H7   TBC  23          2H7       THB  23  12.860  28.604  15.162
  253    H1   TBC  23           H1       THB  23   8.909  30.675  23.181
  254    H3   TBC  23           H3       THB  23   5.900  30.883  20.133
  255    H4   TBC  23           H4       THB  23   6.549  30.823  17.782
  256    H12  TBC  23           H12      THB  23  11.258  30.288  22.562
  257    H11  TBC  23           H11      THB  23  12.969  29.911  20.880
  258   1H7   TBC  23          1H7       THB  23  13.095  30.346  15.033
  259   1H8   TBC  23          1H8       THB  23  15.043  30.303  16.445
  260   2H8   TBC  23          2H8       THB  23  15.203  28.936  15.302
  261    H9   TBC  23           H9       THB  23  15.632  28.304  17.684
  262    HO9  TBC  23           HO9      THB  23  13.317  27.037  16.533
  263   1H10  TBC  23          1H10      THB  23  14.517  29.744  19.063
  Start of MODEL   10
    1   1H5*    C   1          1H5*        C   1   6.503  50.628  14.757
    2   2H5*    C   1          2H5*        C   1   5.286  49.750  13.810
    3    H4*    C   1           H4*        C   1   7.571  49.058  13.170
    4    H3*    C   1           H3*        C   1   5.665  47.113  14.359
    5    H1*    C   1           H1*        C   1   9.606  47.296  14.524
    6   1H4     C   1          1H4         C   1   9.361  46.107  21.018
    7   2H4     C   1          2H4         C   1  11.025  46.320  20.516
    8    H5     C   1           H5         C   1   7.526  46.417  19.494
    9    H6     C   1           H6         C   1   6.958  46.822  17.137
   10    H5T    C   1           H5T        C   1   6.133  49.163  16.463
   11   1H2*    C   1          1H2*        C   1   7.188  45.733  15.226
   12   2H2*    C   1          2H2*        C   1   8.196  45.756  13.770
   13   1H5*    G   2          1H5*        G   2   8.668  46.046  11.165
   14   2H5*    G   2          2H5*        G   2   7.911  45.156   9.842
   15    H4*    G   2           H4*        G   2  10.168  44.434  10.014
   16    H3*    G   2           H3*        G   2   8.266  42.458  10.159
   17    H1*    G   2           H1*        G   2  11.120  42.613  12.844
   18    H8     G   2           H8         G   2   7.543  43.141  14.223
   19    H1     G   2           H1         G   2  12.345  43.494  18.440
   20   1H2     G   2          1H2         G   2  14.284  43.384  17.316
   21   2H2     G   2          2H2         G   2  14.245  43.410  15.537
   22   1H2*    G   2          1H2*        G   2   8.137  42.292  12.428
   23   2H2*    G   2          2H2*        G   2   9.431  41.110  12.258
   24   1H5*    G   3          1H5*        G   3  12.708  42.037  11.236
   25   2H5*    G   3          2H5*        G   3  13.387  40.898  10.073
   26    H4*    G   3           H4*        G   3  14.910  40.972  11.865
   27    H3*    G   3           H3*        G   3  13.644  38.524  11.269
   28    H1*    G   3           H1*        G   3  14.589  39.808  14.813
   29    H8     G   3           H8         G   3  10.805  40.158  14.046
   30    H1     G   3           H1         G   3  12.179  39.729  20.316
   31   1H2     G   3          1H2         G   3  14.364  39.440  20.568
   32   2H2     G   3          2H2         G   3  15.422  39.555  19.157
   33   1H2*    G   3          1H2*        G   3  12.367  38.485  13.187
   34   2H2*    G   3          2H2*        G   3  13.832  37.736  13.873
   35   1H5*    T   4          1H5*        T   4  17.067  38.574  14.355
   36   2H5*    T   4          2H5*        T   4  18.307  37.492  13.713
   37    H4*    T   4           H4*        T   4  18.635  37.649  16.024
   38    H3*    T   4           H3*        T   4  18.096  35.089  14.957
   39   1H2*    T   4          1H2*        T   4  16.059  34.779  15.985
   40   2H2*    T   4          2H2*        T   4  16.998  34.373  17.427
   41    H1*    T   4           H1*        T   4  16.746  36.488  18.383
   42    H3     T   4           H3         T   4  12.430  36.568  19.748
   43   1H5M    T   4          1H5M        T   4  12.373  36.007  14.365
   44   2H5M    T   4          2H5M        T   4  10.984  35.603  15.394
   45   3H5M    T   4          3H5M        T   4  11.338  37.295  15.046
   46    H6     T   4           H6         T   4  14.485  36.347  15.406
   47   1H5*    C   5          1H5*        C   5  18.791  35.339  19.389
   48   2H5*    C   5          2H5*        C   5  20.180  34.332  19.861
   49    H4*    C   5           H4*        C   5  18.601  33.610  21.406
   50    H3*    C   5           H3*        C   5  18.224  31.850  18.943
   51    H1*    C   5           H1*        C   5  15.888  32.941  21.756
   52   1H4     C   5          1H4         C   5  11.402  33.072  16.871
   53   2H4     C   5          2H4         C   5  10.757  33.523  18.442
   54    H5     C   5           H5         C   5  13.895  32.749  16.658
   55    H6     C   5           H6         C   5  15.955  32.439  18.021
   56   1H2*    C   5          1H2*        C   5  16.519  30.803  19.918
   57   2H2*    C   5          2H2*        C   5  17.128  31.058  21.584
   58   1H5*    A   6          1H5*       +A   6  18.965  29.917  22.252
   59   2H5*    A   6          2H5*       +A   6  20.595  30.317  22.750
   60    H4*    A   6           H4*       +A   6  20.414  28.609  24.155
   61    H3*    A   6           H3*       +A   6  21.404  27.303  21.939
   62    H1*    A   6           H1*       +A   6  17.822  26.087  23.373
   63    H8     A   6           H8        +A   6  18.398  28.386  20.217
   64   1H6     A   6          H61        +A   6  12.373  27.464  19.113
   65    H2     A   6           H2        +A   6  13.259  25.751  22.982
   66   1H2*    A   6          1H2*       +A   6  19.491  26.501  20.963
   67   2H2*    A   6          2H2*       +A   6  19.542  25.237  22.170
   68   1H5*    C   7          1H5*        C   7  19.413  24.899  24.692
   69   2H5*    C   7          2H5*        C   7  20.285  23.694  25.622
   70    H4*    C   7           H4*        C   7  18.324  22.542  25.190
   71    H3*    C   7           H3*        C   7  20.442  21.718  23.331
   72    H1*    C   7           H1*        C   7  16.706  21.822  23.075
   73   1H4     C   7          1H4         C   7  14.611  25.356  17.810
   74   2H4     C   7          2H4         C   7  13.373  24.328  18.545
   75    H5     C   7           H5         C   7  16.958  25.177  18.761
   76    H6     C   7           H6         C   7  18.271  24.155  20.587
   77   1H2*    C   7          1H2*        C   7  19.271  22.458  21.534
   78   2H2*    C   7          2H2*        C   7  18.492  20.861  21.681
   79   1H5*    G   8          1H5*        G   8  18.237  21.194  26.779
   80   2H5*    G   8          2H5*        G   8  18.431  20.136  28.175
   81    H4*    G   8           H4*        G   8  16.121  20.225  27.803
   82    H3*    G   8           H3*        G   8  17.402  17.729  27.410
   83    H1*    G   8           H1*        G   8  14.360  19.100  25.503
   84    H8     G   8           H8         G   8  17.517  18.821  23.267
   85    H1     G   8           H1         G   8  12.216  20.478  20.052
   86   1H2     G   8          1H2         G   8  10.477  20.237  21.342
   87   2H2     G   8          2H2         G   8  10.712  19.814  23.037
   88   1H2*    G   8          1H2*        G   8  17.079  17.750  25.126
   89   2H2*    G   8          2H2*        G   8  15.544  16.976  25.573
   90   1H5*    A   9          1H5*        A   9  12.779  18.173  27.293
   91   2H5*    A   9          2H5*        A   9  12.160  17.066  28.533
   92    H4*    A   9           H4*        A   9  10.502  17.194  26.828
   93    H3*    A   9           H3*        A   9  11.734  14.731  27.505
   94    H1*    A   9           H1*        A   9  10.669  15.848  23.940
   95    H8     A   9           H8         A   9  14.517  15.394  24.423
   96   1H6     A   9          H61         A   9  14.816  17.603  18.643
   97   2H6     A   9          H62         A   9  15.735  16.918  20.003
   98    H2     A   9           H2         A   9  10.605  17.430  19.735
   99   1H2*    A   9          1H2*        A   9  12.874  14.482  25.542
  100   2H2*    A   9          2H2*        A   9  11.352  13.781  24.962
  101   1H5*    G  10          1H5*        G  10   8.089  15.131  24.726
  102   2H5*    G  10          2H5*        G  10   6.866  13.943  25.191
  103    H4*    G  10           H4*        G  10   6.628  14.400  22.863
  104    H3*    G  10           H3*        G  10   7.076  11.762  23.776
  105    H1*    G  10           H1*        G  10   8.383  13.333  20.525
  106    H8     G  10           H8         G  10  11.271  12.773  23.079
  107    H1     G  10           H1         G  10  13.066  14.230  17.080
  108   1H2     G  10          1H2         G  10  11.236  14.239  15.772
  109   2H2     G  10          2H2         G  10   9.650  14.108  16.576
  110   1H2*    G  10          1H2*        G  10   9.218  11.615  22.909
  111   2H2*    G  10          2H2*        G  10   8.352  11.100  21.443
  112   1H5*    G  11          1H5*        G  11   6.567  12.563  19.236
  113   2H5*    G  11          2H5*        G  11   5.006  11.839  18.846
  114    H4*    G  11           H4*        G  11   6.084  11.730  16.801
  115    H3*    G  11           H3*        G  11   5.783   9.200  17.944
  116    H1*    G  11           H1*        G  11   8.881  10.392  16.081
  117    H8     G  11           H8         G  11   9.646  10.293  19.901
  118    H1     G  11           H1         G  11  14.725  10.959  16.057
  119   1H2     G  11          1H2         G  11  14.049  11.390  14.018
  120   2H2     G  11          2H2         G  11  12.318  11.597  13.724
  121    H3T    G  11           H3T        G  11   6.507   8.523  15.722
  122   1H2*    G  11          1H2*        G  11   8.024   9.079  18.711
  123   2H2*    G  11          2H2*        G  11   8.216   8.299  17.108
  124   1H5*    C  12          1H5*        C  12  22.050  11.225  11.893
  125   2H5*    C  12          2H5*        C  12  22.231  12.687  10.906
  126    H4*    C  12           H4*        C  12  20.223  11.546  10.224
  127    H3*    C  12           H3*        C  12  20.168  14.226  11.211
  128    H1*    C  12           H1*        C  12  17.448  11.450  11.898
  129   1H4     C  12          1H4         C  12  17.775  11.777  18.517
  130   2H4     C  12          2H4         C  12  16.128  11.419  18.021
  131    H5     C  12           H5         C  12  19.505  12.219  16.894
  132    H6     C  12           H6         C  12  20.021  12.216  14.478
  133    H5T    C  12           H5T        C  12  22.657  13.060  13.160
  134   1H2*    C  12          1H2*        C  12  18.750  13.955  12.928
  135   2H2*    C  12          2H2*        C  12  17.451  13.694  11.736
  136   1H5*    C  13          1H5*        C  13  16.117  13.017   9.723
  137   2H5*    C  13          2H5*        C  13  15.802  14.002   8.284
  138    H4*    C  13           H4*        C  13  13.702  13.807   9.324
  139    H3*    C  13           H3*        C  13  14.859  16.382   9.197
  140    H1*    C  13           H1*        C  13  12.821  14.970  12.139
  141   1H4     C  13          1H4         C  13  17.060  15.083  17.205
  142   2H4     C  13          2H4         C  13  15.492  14.512  17.774
  143    H5     C  13           H5         C  13  17.538  15.268  14.862
  144    H6     C  13           H6         C  13  16.504  15.339  12.639
  145   1H2*    C  13          1H2*        C  13  15.343  16.560  11.428
  146   2H2*    C  13          2H2*        C  13  13.681  17.125  11.552
  147   1H5*    T  14          1H5*        T  14  10.512  15.599  10.706
  148   2H5*    T  14          2H5*        T  14   9.460  16.711   9.820
  149    H4*    T  14           H4*        T  14   8.429  16.164  11.925
  150    H3*    T  14           H3*        T  14   8.956  18.867  11.235
  151   1H2*    T  14          1H2*        T  14  10.586  19.191  12.831
  152   2H2*    T  14          2H2*        T  14   9.202  19.512  13.878
  153    H1*    T  14           H1*        T  14   9.152  17.267  14.728
  154    H3     T  14           H3         T  14  12.456  17.434  17.816
  155   1H5M    T  14          1H5M        T  14  15.294  19.314  14.573
  156   2H5M    T  14          2H5M        T  14  15.595  17.651  14.098
  157   3H5M    T  14          3H5M        T  14  14.656  18.727  13.023
  158    H6     T  14           H6         T  14  12.396  17.940  13.035
  159   1H5*    C  15          1H5*        C  15   6.279  17.421  14.873
  160   2H5*    C  15          2H5*        C  15   4.748  18.309  14.776
  161    H4*    C  15           H4*        C  15   5.221  17.768  17.103
  162    H3*    C  15           H3*        C  15   4.858  20.448  16.186
  163    H1*    C  15           H1*        C  15   7.349  19.232  18.941
  164   1H4     C  15          1H4         C  15  13.074  21.378  16.370
  165   2H4     C  15          2H4         C  15  13.296  20.829  18.025
  166    H5     C  15           H5         C  15  10.914  21.137  15.256
  167    H6     C  15           H6         C  15   8.563  20.401  15.625
  168   1H2*    C  15          1H2*        C  15   6.861  21.287  16.763
  169   2H2*    C  15          2H2*        C  15   6.297  21.255  18.449
  170   1H5*    G  16          1H5*        G  16   4.867  19.826  20.807
  171   2H5*    G  16          2H5*        G  16   3.322  20.435  21.432
  172    H4*    G  16           H4*        G  16   5.012  20.860  23.090
  173    H3*    G  16           H3*        G  16   3.430  22.878  21.924
  174    H1*    G  16           H1*        G  16   7.214  23.249  22.892
  175    H8     G  16           H8         G  16   6.398  23.486  19.087
  176    H1     G  16           H1         G  16  12.651  23.450  20.584
  177   1H2     G  16          1H2         G  16  12.863  23.200  22.761
  178   2H2     G  16          2H2         G  16  11.445  23.354  23.795
  179   1H2*    G  16          1H2*        G  16   5.106  23.983  20.831
  180   2H2*    G  16          2H2*        G  16   5.426  24.752  22.401
  181   1H5*    T  17          1H5*        T  17   6.003  24.105  24.997
  182   2H5*    T  17          2H5*        T  17   5.392  24.914  26.433
  183    H4*    T  17           H4*        T  17   7.321  26.107  25.945
  184    H3*    T  17           H3*        T  17   4.999  27.617  24.758
  185   1H2*    T  17          1H2*        T  17   6.268  28.365  23.062
  186   2H2*    T  17          2H2*        T  17   7.366  29.128  24.245
  187    H1*    T  17           H1*        T  17   8.759  27.227  24.398
  188    H3     T  17           H3         T  17  11.429  26.938  20.876
  189   1H5M    T  17          1H5M        T  17   7.760  27.682  17.970
  190   2H5M    T  17          2H5M        T  17   7.263  26.020  18.294
  191   3H5M    T  17          3H5M        T  17   6.344  27.386  18.993
  192    H6     T  17           H6         T  17   6.646  27.108  21.294
  193   1H5*    G  18          1H5*        G  18   3.736  31.173  25.074
  194   2H5*    G  18          2H5*        G  18   4.921  29.987  24.578
  195    H4*    G  18           H4*        G  18   6.454  30.931  26.432
  196    H3*    G  18           H3*        G  18   4.303  32.728  26.990
  197    H1*    G  18           H1*        G  18   7.590  33.387  25.413
  198    H8     G  18           H8         G  18   5.050  34.286  22.570
  199    H1     G  18           H1         G  18  11.181  33.527  20.832
  200   1H2     G  18          1H2         G  18  12.368  33.217  22.698
  201   2H2     G  18          2H2         G  18  11.555  33.132  24.262
  202   1H2*    G  18          1H2*        G  18   4.610  33.854  24.900
  203   2H2*    G  18          2H2*        G  18   5.697  34.833  25.938
  204   1H5*    A  19          1H5*        A  19   8.992  33.206  27.840
  205   2H5*    A  19          2H5*        A  19   9.013  33.906  29.468
  206    H4*    A  19           H4*        A  19  11.068  34.415  28.461
  207    H3*    A  19           H3*        A  19   9.419  36.520  29.366
  208    H1*    A  19           H1*        A  19  11.683  36.556  26.232
  209    H8     A  19           H8         A  19   7.861  36.706  25.438
  210   1H6     A  19          H61         A  19   9.820  36.935  19.551
  211   2H6     A  19          H62         A  19   8.411  37.125  20.606
  212    H2     A  19           H2         A  19  13.333  36.406  22.043
  213   1H2*    A  19          1H2*        A  19   8.918  37.345  27.269
  214   2H2*    A  19          2H2*        A  19  10.463  38.207  27.462
  215   1H5*    C  20          1H5*        C  20  13.919  36.852  28.188
  216   2H5*    C  20          2H5*        C  20  14.845  37.996  29.171
  217    H4*    C  20           H4*        C  20  15.658  37.911  26.879
  218    H3*    C  20           H3*        C  20  14.984  40.369  28.153
  219    H1*    C  20           H1*        C  20  14.779  39.395  24.543
  220   1H4     C  20          1H4         C  20   8.677  40.532  22.237
  221   2H4     C  20          2H4         C  20   9.847  40.395  20.940
  222    H5     C  20           H5         C  20   9.387  40.246  24.565
  223    H6     C  20           H6         C  20  11.336  39.705  25.995
  224   1H2*    C  20          1H2*        C  20  13.144  40.710  26.769
  225   2H2*    C  20          2H2*        C  20  14.346  41.486  25.719
  226   1H5*    C  21          1H5*        C  21  17.003  39.379  23.560
  227   2H5*    C  21          2H5*        C  21  18.479  40.102  24.205
  228    H4*    C  21           H4*        C  21  18.671  40.699  21.991
  229    H3*    C  21           H3*        C  21  17.147  42.963  23.335
  230    H1*    C  21           H1*        C  21  16.516  41.896  19.758
  231   1H4     C  21          1H4         C  21  10.578  43.125  22.137
  232   2H4     C  21          2H4         C  21  10.735  43.529  20.433
  233    H5     C  21           H5         C  21  12.624  42.646  23.454
  234    H6     C  21           H6         C  21  15.003  42.020  23.179
  235   1H2*    C  21          1H2*        C  21  17.095  44.069  21.294
  236   2H2*    C  21          2H2*        C  21  18.355  43.025  20.581
  237   1H5*    G  22          1H5*        G  22  20.525  43.973  20.897
  238   2H5*    G  22          2H5*        G  22  21.695  45.085  21.621
  239    H4*    G  22           H4*        G  22  21.230  45.644  19.287
  240    H3*    G  22           H3*        G  22  21.231  47.561  21.294
  241    H1*    G  22           H1*        G  22  18.235  47.382  18.645
  242    H8     G  22           H8         G  22  17.704  46.424  22.373
  243    H1     G  22           H1         G  22  12.404  46.647  18.763
  244   1H2     G  22          1H2         G  22  12.944  47.135  16.674
  245   2H2     G  22          2H2         G  22  14.641  47.402  16.265
  246    H3T    G  22           H3T        G  22  20.796  48.075  18.514
  247   1H2*    G  22          1H2*        G  22  18.997  47.967  21.510
  248   2H2*    G  22          2H2*        G  22  19.189  48.980  20.067
  249    H6   TBC  23           H6       THB  23  10.416  29.990  15.385
  250    H2   TBC  23           H2       THB  23   6.201  31.020  22.346
  251    H5   TBC  23           H5       THB  23   8.039  30.321  15.910
  252   2H7   TBC  23          2H7       THB  23  12.750  28.723  15.031
  253    H1   TBC  23           H1       THB  23   8.564  30.737  23.049
  254    H3   TBC  23           H3       THB  23   5.606  30.969  19.951
  255    H4   TBC  23           H4       THB  23   6.271  30.729  17.610
  256    H12  TBC  23           H12      THB  23  10.903  30.287  22.473
  257    H11  TBC  23           H11      THB  23  12.635  29.871  20.832
  258   1H7   TBC  23          1H7       THB  23  12.946  30.480  15.114
  259   1H8   TBC  23          1H8       THB  23  14.830  30.341  16.550
  260   2H8   TBC  23          2H8       THB  23  15.057  29.027  15.356
  261    H9   TBC  23           H9       THB  23  15.391  28.369  17.715
  262    HO9  TBC  23           HO9      THB  23  13.214  26.908  16.567
  263   1H10  TBC  23          1H10      THB  23  14.172  29.676  19.121
  Start of MODEL   11
    1   1H5*    C   1          1H5*        C   1   7.797  50.797  14.846
    2   2H5*    C   1          2H5*        C   1   6.298  49.946  14.431
    3    H4*    C   1           H4*        C   1   8.265  49.223  13.073
    4    H3*    C   1           H3*        C   1   6.538  47.399  14.560
    5    H1*    C   1           H1*        C   1  10.534  46.981  14.475
    6   1H4     C   1          1H4         C   1  10.009  46.334  20.964
    7   2H4     C   1          2H4         C   1  11.705  46.519  20.523
    8    H5     C   1           H5         C   1   8.234  46.680  19.371
    9    H6     C   1           H6         C   1   7.764  46.973  16.990
   10    H5T    C   1           H5T        C   1   8.044  49.334  16.592
   11   1H2*    C   1          1H2*        C   1   8.017  45.801  15.124
   12   2H2*    C   1          2H2*        C   1   8.881  45.892  13.580
   13   1H5*    G   2          1H5*        G   2   9.040  46.155  11.092
   14   2H5*    G   2          2H5*        G   2   8.219  45.272   9.798
   15    H4*    G   2           H4*        G   2  10.512  44.532  10.013
   16    H3*    G   2           H3*        G   2   8.509  42.655   9.927
   17    H1*    G   2           H1*        G   2  11.272  42.445  12.678
   18    H8     G   2           H8         G   2   7.728  43.269  14.061
   19    H1     G   2           H1         G   2  12.568  43.544  18.285
   20   1H2     G   2          1H2         G   2  14.498  43.283  17.152
   21   2H2     G   2          2H2         G   2  14.421  43.073  15.385
   22   1H2*    G   2          1H2*        G   2   8.282  42.342  12.208
   23   2H2*    G   2          2H2*        G   2   9.502  41.088  11.950
   24   1H5*    G   3          1H5*        G   3  12.944  41.902  10.901
   25   2H5*    G   3          2H5*        G   3  13.590  40.695   9.785
   26    H4*    G   3           H4*        G   3  14.986  40.665  11.691
   27    H3*    G   3           H3*        G   3  13.530  38.313  11.029
   28    H1*    G   3           H1*        G   3  14.460  39.609  14.572
   29    H8     G   3           H8         G   3  10.691  39.985  13.693
   30    H1     G   3           H1         G   3  12.042  39.864  19.986
   31   1H2     G   3          1H2         G   3  14.227  39.583  20.255
   32   2H2     G   3          2H2         G   3  15.267  39.505  18.832
   33   1H2*    G   3          1H2*        G   3  12.250  38.303  12.929
   34   2H2*    G   3          2H2*        G   3  13.687  37.544  13.666
   35   1H5*    T   4          1H5*        T   4  17.177  38.329  13.925
   36   2H5*    T   4          2H5*        T   4  18.302  37.079  13.378
   37    H4*    T   4           H4*        T   4  18.626  37.515  15.719
   38    H3*    T   4           H3*        T   4  18.173  34.918  14.747
   39   1H2*    T   4          1H2*        T   4  16.086  34.617  15.679
   40   2H2*    T   4          2H2*        T   4  16.981  34.222  17.160
   41    H1*    T   4           H1*        T   4  16.717  36.366  18.073
   42    H3     T   4           H3         T   4  12.434  36.640  19.490
   43   1H5M    T   4          1H5M        T   4  12.291  35.656  14.152
   44   2H5M    T   4          2H5M        T   4  10.937  35.284  15.242
   45   3H5M    T   4          3H5M        T   4  11.229  36.957  14.762
   46    H6     T   4           H6         T   4  14.408  36.009  15.136
   47   1H5*    C   5          1H5*        C   5  18.746  35.242  19.063
   48   2H5*    C   5          2H5*        C   5  20.087  34.287  19.723
   49    H4*    C   5           H4*        C   5  18.401  33.817  21.256
   50    H3*    C   5           H3*        C   5  18.086  31.731  19.048
   51    H1*    C   5           H1*        C   5  15.726  33.345  21.585
   52   1H4     C   5          1H4         C   5  11.289  32.906  16.679
   53   2H4     C   5          2H4         C   5  10.611  33.509  18.194
   54    H5     C   5           H5         C   5  13.732  32.400  16.578
   55    H6     C   5           H6         C   5  15.791  32.315  17.967
   56   1H2*    C   5          1H2*        C   5  16.290  30.887  20.127
   57   2H2*    C   5          2H2*        C   5  16.868  31.388  21.744
   58   1H5*    A   6          1H5*       +A   6  18.750  29.827  22.437
   59   2H5*    A   6          2H5*       +A   6  20.326  30.303  23.026
   60    H4*    A   6           H4*       +A   6  20.177  28.562  24.399
   61    H3*    A   6           H3*       +A   6  21.359  27.314  22.271
   62    H1*    A   6           H1*       +A   6  17.754  25.931  23.432
   63    H8     A   6           H8        +A   6  18.291  28.389  20.381
   64   1H6     A   6          H61        +A   6  12.232  27.538  19.289
   65    H2     A   6           H2        +A   6  13.191  25.474  22.936
   66   1H2*    A   6          1H2*       +A   6  19.512  26.584  21.121
   67   2H2*    A   6          2H2*       +A   6  19.552  25.209  22.214
   68   1H5*    C   7          1H5*        C   7  19.172  24.766  24.788
   69   2H5*    C   7          2H5*        C   7  20.027  23.625  25.800
   70    H4*    C   7           H4*        C   7  18.175  22.368  25.286
   71    H3*    C   7           H3*        C   7  20.378  21.589  23.500
   72    H1*    C   7           H1*        C   7  16.651  21.572  23.161
   73   1H4     C   7          1H4         C   7  14.617  25.379  18.063
   74   2H4     C   7          2H4         C   7  13.339  24.438  18.849
   75    H5     C   7           H5         C   7  16.974  24.987  18.905
   76    H6     C   7           H6         C   7  18.271  23.866  20.681
   77   1H2*    C   7          1H2*        C   7  19.225  22.185  21.622
   78   2H2*    C   7          2H2*        C   7  18.456  20.593  21.863
   79   1H5*    G   8          1H5*        G   8  17.409  20.773  26.470
   80   2H5*    G   8          2H5*        G   8  18.034  20.287  28.040
   81    H4*    G   8           H4*        G   8  15.909  19.525  28.271
   82    H3*    G   8           H3*        G   8  17.450  17.322  27.723
   83    H1*    G   8           H1*        G   8  14.197  17.953  25.613
   84    H8     G   8           H8         G   8  17.513  18.509  23.666
   85    H1     G   8           H1         G   8  12.122  20.013  20.506
   86   1H2     G   8          1H2         G   8  10.397  19.533  21.802
   87   2H2     G   8          2H2         G   8  10.696  18.975  23.458
   88   1H2*    G   8          1H2*        G   8  17.146  17.304  25.424
   89   2H2*    G   8          2H2*        G   8  15.792  16.245  25.840
   90   1H5*    A   9          1H5*        A   9  12.868  17.060  27.627
   91   2H5*    A   9          2H5*        A   9  12.289  15.766  28.685
   92    H4*    A   9           H4*        A   9  10.679  16.060  26.967
   93    H3*    A   9           H3*        A   9  11.916  13.544  27.257
   94    H1*    A   9           H1*        A   9  10.912  15.199  23.911
   95    H8     A   9           H8         A   9  14.779  14.929  24.404
   96   1H6     A   9          H61         A   9  14.900  17.346  18.654
   97   2H6     A   9          H62         A   9  15.897  16.803  20.017
   98    H2     A   9           H2         A   9  10.752  16.852  19.763
   99   1H2*    A   9          1H2*        A   9  13.146  13.666  25.309
  100   2H2*    A   9          2H2*        A   9  11.656  13.025  24.583
  101   1H5*    G  10          1H5*        G  10   8.330  14.437  24.475
  102   2H5*    G  10          2H5*        G  10   7.029  13.278  24.775
  103    H4*    G  10           H4*        G  10   6.816  14.077  22.536
  104    H3*    G  10           H3*        G  10   7.123  11.311  22.986
  105    H1*    G  10           H1*        G  10   8.590  13.330  20.053
  106    H8     G  10           H8         G  10  11.334  12.285  22.616
  107    H1     G  10           H1         G  10  13.388  14.256  16.846
  108   1H2     G  10          1H2         G  10  11.606  14.677  15.562
  109   2H2     G  10          2H2         G  10  10.011  14.621  16.343
  110   1H2*    G  10          1H2*        G  10   9.272  11.184  22.110
  111   2H2*    G  10          2H2*        G  10   8.389  10.996  20.568
  112   1H5*    G  11          1H5*        G  11   6.457  12.774  18.649
  113   2H5*    G  11          2H5*        G  11   4.973  12.024  18.046
  114    H4*    G  11           H4*        G  11   6.302  12.295  16.138
  115    H3*    G  11           H3*        G  11   5.798   9.622  16.911
  116    H1*    G  11           H1*        G  11   8.986  11.025  15.356
  117    H8     G  11           H8         G  11   9.635   9.962  19.055
  118    H1     G  11           H1         G  11  14.838  11.303  15.540
  119   1H2     G  11          1H2         G  11  14.214  12.035  13.561
  120   2H2     G  11          2H2         G  11  12.488  12.277  13.232
  121    H3T    G  11           H3T        G  11   6.335   9.251  14.627
  122   1H2*    G  11          1H2*        G  11   7.993   9.203  17.603
  123   2H2*    G  11          2H2*        G  11   8.199   8.796  15.869
  124   1H5*    C  12          1H5*        C  12  22.349  12.515  11.884
  125   2H5*    C  12          2H5*        C  12  22.527  14.040  11.000
  126    H4*    C  12           H4*        C  12  20.610  12.905  10.120
  127    H3*    C  12           H3*        C  12  20.344  15.476  11.296
  128    H1*    C  12           H1*        C  12  17.750  12.529  11.610
  129   1H4     C  12          1H4         C  12  17.746  11.848  18.232
  130   2H4     C  12          2H4         C  12  16.191  11.394  17.567
  131    H5     C  12           H5         C  12  19.557  12.608  16.758
  132    H6     C  12           H6         C  12  20.126  13.136  14.410
  133    H5T    C  12           H5T        C  12  22.792  14.276  13.312
  134   1H2*    C  12          1H2*        C  12  18.908  14.949  12.976
  135   2H2*    C  12          2H2*        C  12  17.657  14.802  11.702
  136   1H5*    C  13          1H5*        C  13  16.347  14.359   9.278
  137   2H5*    C  13          2H5*        C  13  16.005  15.606   8.068
  138    H4*    C  13           H4*        C  13  13.933  15.063   9.117
  139    H3*    C  13           H3*        C  13  14.873  17.716   9.268
  140    H1*    C  13           H1*        C  13  13.016  15.810  12.012
  141   1H4     C  13          1H4         C  13  17.154  15.281  17.182
  142   2H4     C  13          2H4         C  13  15.584  14.612  17.588
  143    H5     C  13           H5         C  13  17.651  16.020  14.912
  144    H6     C  13           H6         C  13  16.658  16.415  12.695
  145   1H2*    C  13          1H2*        C  13  15.391  17.663  11.517
  146   2H2*    C  13          2H2*        C  13  13.671  18.075  11.705
  147   1H5*    T  14          1H5*        T  14  10.654  16.566  10.889
  148   2H5*    T  14          2H5*        T  14   9.519  17.581  10.000
  149    H4*    T  14           H4*        T  14   8.444  17.002  12.002
  150    H3*    T  14           H3*        T  14   8.942  19.738  11.546
  151   1H2*    T  14          1H2*        T  14  10.538  19.998  13.159
  152   2H2*    T  14          2H2*        T  14   9.162  20.200  14.246
  153    H1*    T  14           H1*        T  14   9.200  17.941  14.969
  154    H3     T  14           H3         T  14  12.633  17.522  17.882
  155   1H5M    T  14          1H5M        T  14  15.650  18.562  14.213
  156   2H5M    T  14          2H5M        T  14  14.604  19.643  13.257
  157   3H5M    T  14          3H5M        T  14  15.224  20.153  14.840
  158    H6     T  14           H6         T  14  12.380  18.968  13.292
  159   1H5*    C  15          1H5*        C  15   6.444  18.074  15.007
  160   2H5*    C  15          2H5*        C  15   4.842  18.823  14.994
  161    H4*    C  15           H4*        C  15   5.323  18.041  17.218
  162    H3*    C  15           H3*        C  15   4.743  20.777  16.742
  163    H1*    C  15           H1*        C  15   7.336  19.369  19.310
  164   1H4     C  15          1H4         C  15  13.115  21.577  16.912
  165   2H4     C  15          2H4         C  15  13.309  20.852  18.510
  166    H5     C  15           H5         C  15  10.903  21.639  15.848
  167    H6     C  15           H6         C  15   8.531  20.997  16.173
  168   1H2*    C  15          1H2*        C  15   6.753  21.648  17.396
  169   2H2*    C  15          2H2*        C  15   6.169  21.374  19.057
  170   1H5*    G  16          1H5*        G  16   4.968  19.783  21.274
  171   2H5*    G  16          2H5*        G  16   3.407  20.178  22.009
  172    H4*    G  16           H4*        G  16   5.032  20.775  23.621
  173    H3*    G  16           H3*        G  16   3.419  22.786  22.516
  174    H1*    G  16           H1*        G  16   7.203  23.176  23.340
  175    H8     G  16           H8         G  16   6.357  23.641  19.576
  176    H1     G  16           H1         G  16  12.624  23.274  20.947
  177   1H2     G  16          1H2         G  16  12.836  22.498  22.999
  178   2H2     G  16          2H2         G  16  11.398  22.243  23.979
  179   1H2*    G  16          1H2*        G  16   5.050  23.831  21.293
  180   2H2*    G  16          2H2*        G  16   5.429  24.670  22.816
  181   1H5*    T  17          1H5*        T  17   6.133  24.261  25.621
  182   2H5*    T  17          2H5*        T  17   5.427  25.278  26.881
  183    H4*    T  17           H4*        T  17   7.410  26.372  26.261
  184    H3*    T  17           H3*        T  17   5.002  27.681  25.003
  185   1H2*    T  17          1H2*        T  17   6.200  28.427  23.271
  186   2H2*    T  17          2H2*        T  17   7.321  29.251  24.391
  187    H1*    T  17           H1*        T  17   8.759  27.418  24.556
  188    H3     T  17           H3         T  17  11.303  26.869  20.991
  189   1H5M    T  17          1H5M        T  17   6.305  27.716  19.150
  190   2H5M    T  17          2H5M        T  17   7.677  27.458  18.063
  191   3H5M    T  17          3H5M        T  17   6.809  26.059  18.710
  192    H6     T  17           H6         T  17   6.532  27.136  21.523
  193   1H5*    G  18          1H5*        G  18   3.612  31.306  25.133
  194   2H5*    G  18          2H5*        G  18   4.778  30.088  24.657
  195    H4*    G  18           H4*        G  18   6.343  31.133  26.451
  196    H3*    G  18           H3*        G  18   4.190  32.952  26.899
  197    H1*    G  18           H1*        G  18   7.461  33.555  25.256
  198    H8     G  18           H8         G  18   4.909  34.423  22.412
  199    H1     G  18           H1         G  18  11.045  33.586  20.712
  200   1H2     G  18          1H2         G  18  12.217  33.416  22.622
  201   2H2     G  18          2H2         G  18  11.359  33.352  24.164
  202   1H2*    G  18          1H2*        G  18   4.487  33.991  24.762
  203   2H2*    G  18          2H2*        G  18   5.595  35.003  25.746
  204   1H5*    A  19          1H5*        A  19   8.839  33.450  27.870
  205   2H5*    A  19          2H5*        A  19   8.865  34.220  29.465
  206    H4*    A  19           H4*        A  19  10.927  34.703  28.450
  207    H3*    A  19           H3*        A  19   9.209  36.859  29.127
  208    H1*    A  19           H1*        A  19  11.569  36.630  26.047
  209    H8     A  19           H8         A  19   7.759  36.818  25.186
  210   1H6     A  19          H61         A  19   9.899  37.000  19.321
  211   2H6     A  19          H62         A  19   8.441  37.254  20.276
  212    H2     A  19           H2         A  19  13.281  36.362  21.905
  213   1H2*    A  19          1H2*        A  19   8.805  37.519  26.986
  214   2H2*    A  19          2H2*        A  19  10.350  38.377  27.133
  215   1H5*    C  20          1H5*        C  20  13.579  36.945  27.911
  216   2H5*    C  20          2H5*        C  20  14.579  38.013  28.910
  217    H4*    C  20           H4*        C  20  15.511  37.790  26.679
  218    H3*    C  20           H3*        C  20  14.952  40.332  27.845
  219    H1*    C  20           H1*        C  20  14.793  39.270  24.214
  220   1H4     C  20          1H4         C  20   8.633  40.250  22.002
  221   2H4     C  20          2H4         C  20   9.758  40.278  20.659
  222    H5     C  20           H5         C  20   9.402  40.171  24.303
  223    H6     C  20           H6         C  20  11.389  39.687  25.695
  224   1H2*    C  20          1H2*        C  20  13.227  40.772  26.374
  225   2H2*    C  20          2H2*        C  20  14.524  41.421  25.362
  226   1H5*    C  21          1H5*        C  21  16.857  39.131  23.055
  227   2H5*    C  21          2H5*        C  21  18.374  39.503  23.870
  228    H4*    C  21           H4*        C  21  18.821  40.314  21.734
  229    H3*    C  21           H3*        C  21  17.618  42.598  23.303
  230    H1*    C  21           H1*        C  21  16.847  41.995  19.575
  231   1H4     C  21          1H4         C  21  10.907  43.103  21.984
  232   2H4     C  21          2H4         C  21  11.029  43.596  20.301
  233    H5     C  21           H5         C  21  12.935  42.687  23.296
  234    H6     C  21           H6         C  21  15.276  41.975  22.988
  235   1H2*    C  21          1H2*        C  21  17.364  43.920  21.496
  236   2H2*    C  21          2H2*        C  21  18.599  43.067  20.527
  237   1H5*    G  22          1H5*        G  22  20.938  43.281  20.691
  238   2H5*    G  22          2H5*        G  22  22.292  44.225  21.321
  239    H4*    G  22           H4*        G  22  21.803  44.724  18.973
  240    H3*    G  22           H3*        G  22  22.346  46.704  20.772
  241    H1*    G  22           H1*        G  22  19.076  47.006  18.550
  242    H8     G  22           H8         G  22  18.544  46.351  22.330
  243    H1     G  22           H1         G  22  13.248  46.605  18.669
  244   1H2     G  22          1H2         G  22  13.852  46.808  16.536
  245   2H2     G  22          2H2         G  22  15.568  46.699  16.117
  246    H3T    G  22           H3T        G  22  21.556  47.032  18.039
  247   1H2*    G  22          1H2*        G  22  20.191  47.331  21.339
  248   2H2*    G  22          2H2*        G  22  20.362  48.395  19.922
  249    H6   TBC  23           H6       THB  23  10.291  29.862  15.445
  250    H2   TBC  23           H2       THB  23   6.081  31.023  22.373
  251    H5   TBC  23           H5       THB  23   7.939  30.279  15.958
  252   2H7   TBC  23          2H7       THB  23  12.561  28.372  15.258
  253    H1   TBC  23           H1       THB  23   8.442  30.767  23.094
  254    H3   TBC  23           H3       THB  23   5.496  30.939  19.980
  255    H4   TBC  23           H4       THB  23   6.169  30.689  17.647
  256    H12  TBC  23           H12      THB  23  10.796  30.391  22.531
  257    H11  TBC  23           H11      THB  23  12.533  29.928  20.903
  258   1H7   TBC  23          1H7       THB  23  12.748  30.111  15.018
  259   1H8   TBC  23          1H8       THB  23  14.649  30.212  16.508
  260   2H8   TBC  23          2H8       THB  23  14.896  28.815  15.417
  261    H9   TBC  23           H9       THB  23  15.275  28.295  17.821
  262    HO9  TBC  23           HO9      THB  23  13.022  26.778  16.959
  263   1H10  TBC  23          1H10      THB  23  14.094  29.695  19.169