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) 75 71 energy -0.69 abandoned third (+) Hbond (N-C) 34 32 energy -0.53 abandoned number of hydrogen bonds is 127 Processing NMR model 2 third (+) Hbond (N-C) 34 32 energy -0.51 abandoned number of hydrogen bonds is 125 side chain atoms swapped for TYR 118 Processing NMR model 3 number of hydrogen bonds is 128 side chain atoms swapped for ASP 89 Processing NMR model 4 number of hydrogen bonds is 123 Processing NMR model 5 third (+) Hbond (N-C) 34 32 energy -0.50 abandoned third (+) Hbond (N-C) 184 182 energy -0.54 abandoned number of hydrogen bonds is 127 Processing NMR model 6 number of hydrogen bonds is 128 Processing NMR model 7 number of hydrogen bonds is 135 Processing NMR model 8 third (+) Hbond (N-C) 75 71 energy -0.57 abandoned number of hydrogen bonds is 118 Processing NMR model 9 third (+) Hbond (N-C) 184 181 energy -0.68 abandoned number of hydrogen bonds is 121 Processing NMR model 10 number of hydrogen bonds is 130 Processing NMR model 11 third (+) Hbond (N-C) 21 18 energy -0.85 abandoned third (+) Hbond (N-C) 74 71 energy -0.53 abandoned number of hydrogen bonds is 133 Processing NMR model 12 third (+) Hbond (N-C) 34 32 energy -0.52 abandoned number of hydrogen bonds is 128 Processing NMR model 13 number of hydrogen bonds is 127 side chain atoms swapped for ASP 89 Processing NMR model 14 number of hydrogen bonds is 116 side chain atoms swapped for GLU 154 Processing NMR model 15 number of hydrogen bonds is 125 side chain atoms swapped for GLU 196 Processing NMR model 16 number of hydrogen bonds is 120 side chain atoms swapped for GLU 4 Processing NMR model 17 third (+) Hbond (N-C) 74 71 energy -0.79 abandoned number of hydrogen bonds is 131 Processing NMR model 18 third (+) Hbond (N-C) 34 32 energy -0.51 abandoned number of hydrogen bonds is 127 side chain atoms swapped for GLU 53 Processing NMR model 19 third (+) Hbond (N-C) 34 32 energy -0.51 abandoned number of hydrogen bonds is 116 Processing NMR model 20 number of hydrogen bonds is 131 side chain atoms swapped for GLU 40 TYR 139 * NMR ensemble comprises 20 model structures * Program completed