SECSTR - Secondary structure assignment --------------------------------------- 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 1 number of hydrogen bonds is 81 Processing NMR model 2 number of hydrogen bonds is 78 Processing NMR model 3 number of hydrogen bonds is 70 Processing NMR model 4 number of hydrogen bonds is 67 Processing NMR model 5 number of hydrogen bonds is 74 Processing NMR model 6 number of hydrogen bonds is 74 Processing NMR model 7 number of hydrogen bonds is 74 Processing NMR model 8 number of hydrogen bonds is 73 Processing NMR model 9 number of hydrogen bonds is 85 Processing NMR model 10 third (+) Hbond (N-C) 110 106 energy -0.52 abandoned number of hydrogen bonds is 70 Processing NMR model 11 number of hydrogen bonds is 72 side chain atoms swapped for GLU 19 Processing NMR model 12 number of hydrogen bonds is 76 Processing NMR model 13 number of hydrogen bonds is 74 Processing NMR model 14 number of hydrogen bonds is 72 Processing NMR model 15 number of hydrogen bonds is 71 side chain atoms swapped for ASP 50 Processing NMR model 16 number of hydrogen bonds is 80 Processing NMR model 17 number of hydrogen bonds is 76 Processing NMR model 18 number of hydrogen bonds is 70 Processing NMR model 19 number of hydrogen bonds is 74 Processing NMR model 20 third (+) Hbond (N-C) 67 31 energy -0.63 abandoned number of hydrogen bonds is 66 * NMR ensemble comprises 20 model structures * Program completed