SECSTR - Secondary structure assignment
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 Secondary structure calculation program - copyright by David Keith Smith, 1989

 Amended by R A Laskowski, 1992

 Enter filename containing coordinates of structure
   (for file containing ensemble of NMR structures enter @filename;
    for set of separate PDB files to be processed, enter %filelist,
    where filelist contains a list of PDB files to be cleaned up)

    Processing NMR model 0
 chain break between   55(M  57 ) and   56(M  68 )                               
 chain break between  111(M 123 ) and  112(M 134 )                               
 chain break between  168(M 190 ) and  169(M 201 )                               
 chain break between  225(M 257 ) and  226(M 268 )                               
 chain break between  258(M 300 ) and  259(M 305 )                               
 chain break between  277(M 323 ) and  278(M 334 )                               
 chain break between  333(M 389 ) and  334(M 400 )                               
 chain break between  390(M 456 ) and  391(M 467 )                               
 chain break between  426(M 502 ) and  427(M 504 )                               
 chain break between  445(M 522 ) and  446(M 533 )                               
 third (+) Hbond (N-C)   81    78 energy  -0.89 abandoned                        
 third (+) Hbond (N-C)  139   134 energy  -1.18 abandoned                        
 third (+) Hbond (N-C)  196   191 energy  -0.93 abandoned                        
 third (+) Hbond (N-C)  253   248 energy  -0.97 abandoned                        
 third (+) Hbond (N-C)  303   300 energy  -0.91 abandoned                        
 third (+) Hbond (N-C)  416   413 energy  -0.81 abandoned                        
 number of hydrogen bonds is   314                                               
 side chain atoms swapped for                                                    
 ASP    2  ASP    9  ASP   22  ASP   23  TYR   30  GLU   50  ASP   65  ASP   72  
 GLU   76  ASP   78  ASP   79  ASP   80  TYR   86  ASP   88  ASP   99  GLU  106  
 ASP  134  ASP  135  TYR  142  ASP  155  ASP  156  ASP  171  ASP  178  ASP  185  
 GLU  189  ASP  191  ASP  192  TYR  199  ASP  212  GLU  219  TYR  229  ASP  235  
 ASP  242  GLU  246  ASP  248  ASP  249  TYR  256  ASP  265  GLU  272  ASP  287  
 ASP  294  TYR  308  ASP  322  GLU  328  ASP  336  ASP  350  GLU  354  TYR  364  
 ASP  393  ASP  407  ASP  414  ASP  415  ASP  433                                
 there are  29 strands. Labels have restarted                                    

 * NMR ensemble comprises 1 model structures
 * Program completed