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 86 Processing NMR model 2 number of hydrogen bonds is 92 Processing NMR model 3 number of hydrogen bonds is 92 Processing NMR model 4 third (+) Hbond (N-C) 124 119 energy -0.68 abandoned number of hydrogen bonds is 91 side chain atoms swapped for ASP 37 Processing NMR model 5 number of hydrogen bonds is 87 side chain atoms swapped for ASP 90 Processing NMR model 6 number of hydrogen bonds is 88 side chain atoms swapped for GLU 70 Processing NMR model 7 number of hydrogen bonds is 83 Processing NMR model 8 number of hydrogen bonds is 84 Processing NMR model 9 third (+) Hbond (N-C) 121 115 energy -0.72 abandoned number of hydrogen bonds is 90 Processing NMR model 10 number of hydrogen bonds is 86 Processing NMR model 11 third (+) Hbond (N-C) 121 115 energy -0.81 abandoned number of hydrogen bonds is 86 Processing NMR model 12 number of hydrogen bonds is 93 Processing NMR model 13 number of hydrogen bonds is 94 Processing NMR model 14 number of hydrogen bonds is 92 Processing NMR model 15 number of hydrogen bonds is 87 Processing NMR model 16 number of hydrogen bonds is 91 Processing NMR model 17 third (+) Hbond (N-C) 121 115 energy -0.61 abandoned number of hydrogen bonds is 92 Processing NMR model 18 number of hydrogen bonds is 91 Processing NMR model 19 number of hydrogen bonds is 89 side chain atoms swapped for ASP 37 Processing NMR model 20 number of hydrogen bonds is 83 side chain atoms swapped for GLU 125 * NMR ensemble comprises 20 model structures * Program completed