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) 59 55 energy -0.62 abandoned third (+) Hbond (N-C) 100 94 energy -0.92 abandoned number of hydrogen bonds is 95 Processing NMR model 2 third (+) Hbond (N-C) 59 55 energy -0.53 abandoned third (+) Hbond (N-C) 100 94 energy -1.13 abandoned number of hydrogen bonds is 101 Processing NMR model 3 third (+) Hbond (N-C) 39 33 energy -0.65 abandoned number of hydrogen bonds is 100 Processing NMR model 4 third (+) Hbond (N-C) 38 33 energy -0.55 abandoned third (+) Hbond (N-C) 49 43 energy -0.51 abandoned third (+) Hbond (N-C) 47 43 energy -0.73 abandoned third (+) Hbond (N-C) 61 55 energy -0.62 abandoned third (+) Hbond (N-C) 100 94 energy -0.91 abandoned number of hydrogen bonds is 99 Processing NMR model 5 third (+) Hbond (N-C) 39 33 energy -0.57 abandoned third (+) Hbond (N-C) 61 55 energy -0.74 abandoned number of hydrogen bonds is 95 Processing NMR model 6 third (+) Hbond (N-C) 59 55 energy -0.72 abandoned third (+) Hbond (N-C) 99 94 energy -0.54 abandoned third (+) Hbond (N-C) 98 94 energy -0.59 abandoned number of hydrogen bonds is 104 Processing NMR model 7 third (+) Hbond (N-C) 38 33 energy -0.51 abandoned third (+) Hbond (N-C) 98 94 energy -0.56 abandoned number of hydrogen bonds is 94 Processing NMR model 8 third (+) Hbond (N-C) 98 94 energy -1.05 abandoned number of hydrogen bonds is 101 Processing NMR model 9 third (+) Hbond (N-C) 100 94 energy -0.69 abandoned number of hydrogen bonds is 97 Processing NMR model 10 third (+) Hbond (N-C) 61 55 energy -0.54 abandoned third (+) Hbond (N-C) 100 94 energy -0.94 abandoned number of hydrogen bonds is 90 Processing NMR model 11 third (+) Hbond (N-C) 61 55 energy -0.87 abandoned third (+) Hbond (N-C) 80 77 energy -0.69 abandoned third (+) Hbond (N-C) 99 94 energy -1.37 abandoned number of hydrogen bonds is 97 Processing NMR model 12 third (+) Hbond (N-C) 61 55 energy -0.67 abandoned third (+) Hbond (N-C) 99 94 energy -0.70 abandoned third (+) Hbond (N-C) 117 114 energy -0.54 abandoned number of hydrogen bonds is 90 Processing NMR model 13 third (+) Hbond (N-C) 38 33 energy -0.73 abandoned number of hydrogen bonds is 101 side chain atoms swapped for PHE 137 Processing NMR model 14 third (+) Hbond (N-C) 100 94 energy -0.99 abandoned number of hydrogen bonds is 101 Processing NMR model 15 third (+) Hbond (N-C) 39 33 energy -0.83 abandoned third (+) Hbond (N-C) 46 42 energy -0.57 abandoned third (+) Hbond (N-C) 61 55 energy -1.21 abandoned third (+) Hbond (N-C) 99 94 energy -0.86 abandoned number of hydrogen bonds is 96 Processing NMR model 16 third (+) Hbond (N-C) 39 33 energy -0.82 abandoned number of hydrogen bonds is 103 side chain atoms swapped for TYR 4 Processing NMR model 17 third (+) Hbond (N-C) 61 55 energy -0.57 abandoned third (+) Hbond (N-C) 100 94 energy -1.16 abandoned number of hydrogen bonds is 100 Processing NMR model 18 third (+) Hbond (N-C) 39 33 energy -1.05 abandoned number of hydrogen bonds is 92 Processing NMR model 19 third (+) Hbond (N-C) 35 32 energy -0.51 abandoned third (+) Hbond (N-C) 37 33 energy -0.99 abandoned third (+) Hbond (N-C) 61 55 energy -0.65 abandoned third (+) Hbond (N-C) 101 94 energy -0.64 abandoned number of hydrogen bonds is 99 Processing NMR model 20 third (+) Hbond (N-C) 119 114 energy -0.52 abandoned number of hydrogen bonds is 98 * NMR ensemble comprises 20 model structures * Program completed