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 85 side chain atoms swapped for PHE 51 PHE 55 PHE 67 PHE 118 Processing NMR model 2 third (+) Hbond (N-C) 118 115 energy -0.58 abandoned number of hydrogen bonds is 89 side chain atoms swapped for PHE 20 PHE 51 PHE 55 PHE 67 PHE 118 Processing NMR model 3 number of hydrogen bonds is 83 side chain atoms swapped for TYR 6 PHE 20 PHE 67 PHE 83 PHE 118 Processing NMR model 4 third (+) Hbond (N-C) 121 115 energy -0.54 abandoned number of hydrogen bonds is 86 side chain atoms swapped for TYR 6 PHE 20 PHE 51 PHE 55 PHE 67 PHE 83 PHE 118 Processing NMR model 5 number of hydrogen bonds is 86 side chain atoms swapped for TYR 6 PHE 20 PHE 55 PHE 67 PHE 83 PHE 118 Processing NMR model 6 third (+) Hbond (N-C) 51 49 energy -0.51 abandoned third (+) Hbond (N-C) 121 115 energy -0.93 abandoned number of hydrogen bonds is 88 side chain atoms swapped for PHE 20 PHE 51 PHE 55 PHE 67 PHE 118 Processing NMR model 7 number of hydrogen bonds is 83 side chain atoms swapped for TYR 6 PHE 20 PHE 55 PHE 67 PHE 83 PHE 118 Processing NMR model 8 number of hydrogen bonds is 87 side chain atoms swapped for PHE 20 PHE 51 PHE 55 PHE 67 PHE 83 PHE 118 Processing NMR model 9 number of hydrogen bonds is 90 side chain atoms swapped for PHE 20 PHE 67 PHE 83 Processing NMR model 10 third (+) Hbond (N-C) 118 115 energy -0.51 abandoned third (+) Hbond (N-C) 123 121 energy -0.63 abandoned number of hydrogen bonds is 90 side chain atoms swapped for PHE 20 PHE 55 PHE 67 PHE 83 Processing NMR model 11 number of hydrogen bonds is 86 side chain atoms swapped for PHE 20 PHE 51 PHE 55 PHE 118 Processing NMR model 12 number of hydrogen bonds is 84 side chain atoms swapped for PHE 20 PHE 51 PHE 55 PHE 67 PHE 83 PHE 118 Processing NMR model 13 number of hydrogen bonds is 85 side chain atoms swapped for PHE 20 PHE 51 PHE 55 PHE 67 Processing NMR model 14 number of hydrogen bonds is 84 side chain atoms swapped for TYR 6 PHE 20 PHE 55 PHE 67 PHE 83 Processing NMR model 15 third (+) Hbond (N-C) 121 115 energy -1.11 abandoned number of hydrogen bonds is 82 side chain atoms swapped for PHE 20 PHE 55 PHE 118 Processing NMR model 16 third (+) Hbond (N-C) 121 115 energy -0.53 abandoned number of hydrogen bonds is 86 side chain atoms swapped for TYR 6 PHE 20 PHE 51 PHE 55 PHE 118 Processing NMR model 17 number of hydrogen bonds is 89 side chain atoms swapped for PHE 20 PHE 51 PHE 55 PHE 67 PHE 83 PHE 118 Processing NMR model 18 number of hydrogen bonds is 83 side chain atoms swapped for TYR 6 PHE 20 PHE 55 PHE 67 PHE 83 PHE 118 Processing NMR model 19 number of hydrogen bonds is 87 side chain atoms swapped for TYR 6 PHE 51 PHE 55 PHE 67 PHE 118 Processing NMR model 20 number of hydrogen bonds is 86 side chain atoms swapped for PHE 20 PHE 51 PHE 67 PHE 83 PHE 118 * NMR ensemble comprises 20 model structures * Program completed