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 76 Processing NMR model 2 third (+) Hbond (N-C) 67 63 energy -1.23 abandoned number of hydrogen bonds is 67 Processing NMR model 3 number of hydrogen bonds is 77 Processing NMR model 4 third (+) Hbond (N-C) 67 63 energy -1.20 abandoned third (+) Hbond (N-C) 76 71 energy -0.55 abandoned number of hydrogen bonds is 71 Processing NMR model 5 third (+) Hbond (N-C) 74 71 energy -0.50 abandoned number of hydrogen bonds is 76 Processing NMR model 6 third (+) Hbond (N-C) 67 63 energy -0.65 abandoned number of hydrogen bonds is 76 Processing NMR model 7 number of hydrogen bonds is 69 Processing NMR model 8 third (+) Hbond (N-C) 67 63 energy -0.61 abandoned number of hydrogen bonds is 72 side chain atoms swapped for ASP 36 Processing NMR model 9 number of hydrogen bonds is 77 side chain atoms swapped for PHE 40 Processing NMR model 10 third (+) Hbond (N-C) 67 63 energy -0.69 abandoned third (+) Hbond (N-C) 76 71 energy -0.59 abandoned number of hydrogen bonds is 70 Processing NMR model 11 third (+) Hbond (N-C) 52 47 energy -0.57 abandoned third (+) Hbond (N-C) 67 63 energy -0.62 abandoned number of hydrogen bonds is 69 side chain atoms swapped for PHE 75 Processing NMR model 12 number of hydrogen bonds is 74 Processing NMR model 13 third (+) Hbond (N-C) 76 71 energy -0.55 abandoned number of hydrogen bonds is 74 Processing NMR model 14 number of hydrogen bonds is 78 Processing NMR model 15 third (+) Hbond (N-C) 53 47 energy -0.53 abandoned third (+) Hbond (N-C) 67 63 energy -0.73 abandoned number of hydrogen bonds is 73 Processing NMR model 16 third (+) Hbond (N-C) 69 63 energy -1.12 abandoned number of hydrogen bonds is 74 Processing NMR model 17 third (+) Hbond (N-C) 53 47 energy -0.52 abandoned third (+) Hbond (N-C) 67 63 energy -0.54 abandoned number of hydrogen bonds is 74 Processing NMR model 18 third (+) Hbond (N-C) 53 47 energy -0.53 abandoned number of hydrogen bonds is 74 Processing NMR model 19 number of hydrogen bonds is 69 Processing NMR model 20 third (+) Hbond (N-C) 67 63 energy -1.21 abandoned number of hydrogen bonds is 70 * NMR ensemble comprises 20 model structures * Program completed