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 75 Processing NMR model 2 number of hydrogen bonds is 85 Processing NMR model 3 third (+) Hbond (N-C) 20 17 energy -0.50 abandoned third (+) Hbond (N-C) 82 78 energy -0.84 abandoned number of hydrogen bonds is 71 Processing NMR model 4 third (+) Hbond (N-C) 19 17 energy -0.89 abandoned third (+) Hbond (N-C) 61 57 energy -1.37 abandoned number of hydrogen bonds is 78 Processing NMR model 5 third (+) Hbond (N-C) 19 17 energy -0.57 abandoned number of hydrogen bonds is 77 Processing NMR model 6 number of hydrogen bonds is 76 Processing NMR model 7 third (+) Hbond (N-C) 81 78 energy -0.51 abandoned number of hydrogen bonds is 83 Processing NMR model 8 third (+) Hbond (N-C) 19 17 energy -0.76 abandoned third (+) Hbond (N-C) 81 78 energy -1.00 abandoned number of hydrogen bonds is 90 Processing NMR model 9 third (+) Hbond (N-C) 109 82 energy -0.52 abandoned number of hydrogen bonds is 76 Processing NMR model 10 third (+) Hbond (N-C) 19 17 energy -0.57 abandoned third (+) Hbond (N-C) 82 78 energy -0.98 abandoned number of hydrogen bonds is 84 Processing NMR model 11 third (+) Hbond (N-C) 20 17 energy -0.65 abandoned third (+) Hbond (N-C) 83 78 energy -0.86 abandoned number of hydrogen bonds is 76 Processing NMR model 12 third (+) Hbond (N-C) 19 17 energy -1.33 abandoned third (+) Hbond (N-C) 109 82 energy -0.52 abandoned number of hydrogen bonds is 84 Processing NMR model 13 third (+) Hbond (N-C) 22 17 energy -1.65 abandoned third (+) Hbond (N-C) 97 92 energy -1.23 abandoned number of hydrogen bonds is 86 Processing NMR model 14 number of hydrogen bonds is 81 Processing NMR model 15 third (+) Hbond (N-C) 21 17 energy -1.33 abandoned third (+) Hbond (N-C) 83 78 energy -0.51 abandoned number of hydrogen bonds is 87 Processing NMR model 16 number of hydrogen bonds is 69 Processing NMR model 17 third (+) Hbond (N-C) 22 17 energy -1.38 abandoned number of hydrogen bonds is 77 Processing NMR model 18 third (+) Hbond (N-C) 109 82 energy -0.66 abandoned number of hydrogen bonds is 79 Processing NMR model 19 third (+) Hbond (N-C) 21 17 energy -1.17 abandoned third (+) Hbond (N-C) 107 82 energy -0.54 abandoned number of hydrogen bonds is 82 Processing NMR model 20 number of hydrogen bonds is 91 * NMR ensemble comprises 20 model structures * Program completed