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    4(M 268 ) and    5(M 270 )                               
 chain break between   50(M 315 ) and   51(M 317 )                               
 chain break between  133(M 399 ) and  134(M 410 )                               
 chain break between  138(M 414 ) and  139(M 416 )                               
 chain break between  184(M 461 ) and  185(M 463 )                               
 chain break between  267(M 545 ) and  268(M 556 )                               
 chain break between  271(M 559 ) and  272(M 561 )                               
 chain break between  296(M 585 ) and  297(M 589 )                               
 chain break between  314(M 606 ) and  315(M 608 )                               
 chain break between  397(M 690 ) and  398(M 701 )                               
 chain break between  401(M 704 ) and  402(M 706 )                               
 chain break between  447(M 751 ) and  448(M 753 )                               
 third (+) Hbond (N-C)   26    21 energy  -0.63 abandoned                        
 third (+) Hbond (N-C)   47    43 energy  -0.66 abandoned                        
 third (+) Hbond (N-C)   87    81 energy  -0.87 abandoned                        
 third (+) Hbond (N-C)  161   155 energy  -0.57 abandoned                        
 third (+) Hbond (N-C)  220   215 energy  -1.31 abandoned                        
 third (+) Hbond (N-C)  257   254 energy  -0.66 abandoned                        
 third (+) Hbond (N-C)  294   288 energy  -0.62 abandoned                        
 third (+) Hbond (N-C)  311   307 energy  -0.60 abandoned                        
 third (+) Hbond (N-C)  350   345 energy  -1.09 abandoned                        
 third (+) Hbond (N-C)  387   384 energy  -0.51 abandoned                        
 third (+) Hbond (N-C)  424   418 energy  -0.67 abandoned                        
 third (+) Hbond (N-C)  444   440 energy  -0.72 abandoned                        
 third (+) Hbond (N-C)  483   478 energy  -0.87 abandoned                        
 number of hydrogen bonds is   352                                               
 side chain atoms swapped for                                                    
 TYR    3  TYR   33  GLU   41  GLU   52  TYR   63  PHE   71  GLU   94  TYR  131  
 TYR  167  GLU  175  GLU  186  TYR  197  PHE  205  GLU  212  GLU  228  TYR  232  
 PHE  233  GLU  305  GLU  316  TYR  327  PHE  335  GLU  342  GLU  358  TYR  362  
 PHE  363  TYR  395  TYR  400  GLU  423  GLU  438  GLU  449  TYR  460  PHE  468  
 GLU  490  GLU  491  PHE  496  TYR  528                                          

 * NMR ensemble comprises 1 model structures
 * Program completed