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 third (+) Hbond (N-C) 115 111 energy -0.64 abandoned number of hydrogen bonds is 95 Processing NMR model 2 number of hydrogen bonds is 96 Processing NMR model 3 third (+) Hbond (N-C) 25 23 energy -0.97 abandoned third (+) Hbond (N-C) 114 111 energy -0.58 abandoned number of hydrogen bonds is 96 Processing NMR model 4 third (+) Hbond (N-C) 114 111 energy -0.50 abandoned number of hydrogen bonds is 97 Processing NMR model 5 third (+) Hbond (N-C) 25 23 energy -0.52 abandoned third (+) Hbond (N-C) 114 111 energy -1.14 abandoned number of hydrogen bonds is 97 Processing NMR model 6 third (+) Hbond (N-C) 25 23 energy -0.51 abandoned third (+) Hbond (N-C) 115 111 energy -0.52 abandoned number of hydrogen bonds is 97 Processing NMR model 7 third (+) Hbond (N-C) 25 23 energy -0.53 abandoned number of hydrogen bonds is 96 Processing NMR model 8 number of hydrogen bonds is 104 side chain atoms swapped for ASP 122 Processing NMR model 9 third (+) Hbond (N-C) 114 111 energy -0.74 abandoned number of hydrogen bonds is 96 Processing NMR model 10 third (+) Hbond (N-C) 25 23 energy -0.59 abandoned third (+) Hbond (N-C) 114 111 energy -1.10 abandoned number of hydrogen bonds is 98 Processing NMR model 11 third (+) Hbond (N-C) 115 111 energy -0.66 abandoned number of hydrogen bonds is 105 Processing NMR model 12 third (+) Hbond (N-C) 25 23 energy -0.61 abandoned number of hydrogen bonds is 95 Processing NMR model 13 third (+) Hbond (N-C) 141 139 energy -0.53 abandoned number of hydrogen bonds is 100 Processing NMR model 14 third (+) Hbond (N-C) 25 23 energy -0.51 abandoned third (+) Hbond (N-C) 114 111 energy -0.70 abandoned number of hydrogen bonds is 99 Processing NMR model 15 third (+) Hbond (N-C) 25 23 energy -0.61 abandoned third (+) Hbond (N-C) 115 111 energy -0.60 abandoned number of hydrogen bonds is 100 Processing NMR model 16 third (+) Hbond (N-C) 25 23 energy -0.67 abandoned third (+) Hbond (N-C) 114 111 energy -0.52 abandoned number of hydrogen bonds is 101 Processing NMR model 17 third (+) Hbond (N-C) 114 111 energy -0.74 abandoned number of hydrogen bonds is 94 Processing NMR model 18 third (+) Hbond (N-C) 6 2 energy -1.07 abandoned number of hydrogen bonds is 91 Processing NMR model 19 third (+) Hbond (N-C) 23 21 energy -0.53 abandoned third (+) Hbond (N-C) 25 23 energy -0.77 abandoned third (+) Hbond (N-C) 114 111 energy -1.08 abandoned number of hydrogen bonds is 103 Processing NMR model 20 third (+) Hbond (N-C) 25 23 energy -0.53 abandoned number of hydrogen bonds is 101 * NMR ensemble comprises 20 model structures * Program completed