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 84 Processing NMR model 2 number of hydrogen bonds is 75 Processing NMR model 3 third (+) Hbond (N-C) 83 79 energy -0.51 abandoned number of hydrogen bonds is 77 Processing NMR model 4 third (+) Hbond (N-C) 83 79 energy -0.72 abandoned number of hydrogen bonds is 78 Processing NMR model 5 third (+) Hbond (N-C) 83 79 energy -0.87 abandoned number of hydrogen bonds is 75 Processing NMR model 6 number of hydrogen bonds is 79 Processing NMR model 7 third (+) Hbond (N-C) 83 79 energy -1.47 abandoned number of hydrogen bonds is 81 side chain atoms swapped for ASP 99 Processing NMR model 8 third (+) Hbond (N-C) 83 79 energy -0.77 abandoned number of hydrogen bonds is 76 Processing NMR model 9 third (+) Hbond (N-C) 83 79 energy -0.80 abandoned number of hydrogen bonds is 74 Processing NMR model 10 third (+) Hbond (N-C) 46 44 energy -0.54 abandoned third (+) Hbond (N-C) 83 79 energy -0.61 abandoned number of hydrogen bonds is 71 Processing NMR model 11 third (+) Hbond (N-C) 83 79 energy -0.84 abandoned number of hydrogen bonds is 70 Processing NMR model 12 third (+) Hbond (N-C) 82 79 energy -0.55 abandoned number of hydrogen bonds is 77 Processing NMR model 13 third (+) Hbond (N-C) 83 79 energy -0.70 abandoned number of hydrogen bonds is 74 Processing NMR model 14 third (+) Hbond (N-C) 82 79 energy -0.79 abandoned number of hydrogen bonds is 76 Processing NMR model 15 third (+) Hbond (N-C) 82 79 energy -0.97 abandoned number of hydrogen bonds is 85 Processing NMR model 16 third (+) Hbond (N-C) 54 64 energy -0.52 abandoned third (+) Hbond (N-C) 83 79 energy -0.84 abandoned number of hydrogen bonds is 77 Processing NMR model 17 third (+) Hbond (N-C) 83 79 energy -0.58 abandoned number of hydrogen bonds is 77 Processing NMR model 18 third (+) Hbond (N-C) 82 79 energy -1.08 abandoned number of hydrogen bonds is 76 Processing NMR model 19 third (+) Hbond (N-C) 83 79 energy -0.69 abandoned number of hydrogen bonds is 74 Processing NMR model 20 third (+) Hbond (N-C) 83 79 energy -0.65 abandoned number of hydrogen bonds is 80 * NMR ensemble comprises 20 model structures * Program completed