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) 50 46 energy -0.59 abandoned third (+) Hbond (N-C) 104 144 energy -0.55 abandoned number of hydrogen bonds is 109 Processing NMR model 2 third (+) Hbond (N-C) 104 102 energy -0.65 abandoned number of hydrogen bonds is 107 Processing NMR model 3 number of hydrogen bonds is 108 Processing NMR model 4 number of hydrogen bonds is 118 Processing NMR model 5 number of hydrogen bonds is 120 Processing NMR model 6 third (+) Hbond (N-C) 50 46 energy -0.95 abandoned third (+) Hbond (N-C) 143 138 energy -0.69 abandoned number of hydrogen bonds is 102 Processing NMR model 7 third (+) Hbond (N-C) 6 111 energy -0.54 abandoned number of hydrogen bonds is 109 Processing NMR model 8 number of hydrogen bonds is 108 side chain atoms swapped for GLU 36 Processing NMR model 9 third (+) Hbond (N-C) 46 43 energy -1.21 abandoned number of hydrogen bonds is 114 Processing NMR model 10 third (+) Hbond (N-C) 49 46 energy -1.36 abandoned number of hydrogen bonds is 117 Processing NMR model 11 number of hydrogen bonds is 126 Processing NMR model 12 third (+) Hbond (N-C) 150 148 energy -0.51 abandoned number of hydrogen bonds is 110 Processing NMR model 13 number of hydrogen bonds is 117 Processing NMR model 14 third (+) Hbond (N-C) 104 102 energy -0.59 abandoned number of hydrogen bonds is 108 Processing NMR model 15 third (+) Hbond (N-C) 49 46 energy -0.67 abandoned third (+) Hbond (N-C) 65 129 energy -0.56 abandoned number of hydrogen bonds is 112 Processing NMR model 16 third (+) Hbond (N-C) 46 43 energy -0.76 abandoned number of hydrogen bonds is 108 Processing NMR model 17 third (+) Hbond (N-C) 49 46 energy -0.63 abandoned number of hydrogen bonds is 111 Processing NMR model 18 number of hydrogen bonds is 102 Processing NMR model 19 third (+) Hbond (N-C) 50 46 energy -0.55 abandoned number of hydrogen bonds is 124 side chain atoms swapped for GLU 157 Processing NMR model 20 number of hydrogen bonds is 99 * NMR ensemble comprises 20 model structures * Program completed