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) 35 33 energy -0.55 abandoned number of hydrogen bonds is 43 side chain atoms swapped for PHE 3 TYR 17 PHE 36 PHE 47 Processing NMR model 2 number of hydrogen bonds is 40 side chain atoms swapped for PHE 3 TYR 17 PHE 36 PHE 47 Processing NMR model 3 third (+) Hbond (N-C) 35 33 energy -0.55 abandoned number of hydrogen bonds is 41 side chain atoms swapped for PHE 3 TYR 17 PHE 36 Processing NMR model 4 third (+) Hbond (N-C) 35 33 energy -0.55 abandoned number of hydrogen bonds is 39 side chain atoms swapped for PHE 3 TYR 17 PHE 36 Processing NMR model 5 third (+) Hbond (N-C) 10 17 energy -0.58 abandoned third (+) Hbond (N-C) 35 33 energy -0.52 abandoned number of hydrogen bonds is 39 side chain atoms swapped for PHE 3 TYR 17 PHE 20 PHE 36 PHE 47 Processing NMR model 6 number of hydrogen bonds is 41 side chain atoms swapped for PHE 3 TYR 17 PHE 36 PHE 47 Processing NMR model 7 third (+) Hbond (N-C) 26 33 energy -0.60 abandoned number of hydrogen bonds is 40 side chain atoms swapped for PHE 3 TYR 17 PHE 47 Processing NMR model 8 third (+) Hbond (N-C) 35 33 energy -0.59 abandoned number of hydrogen bonds is 39 side chain atoms swapped for PHE 3 TYR 17 PHE 36 PHE 47 Processing NMR model 9 third (+) Hbond (N-C) 35 33 energy -0.50 abandoned number of hydrogen bonds is 41 side chain atoms swapped for PHE 3 TYR 17 PHE 20 PHE 47 Processing NMR model 10 third (+) Hbond (N-C) 40 37 energy -0.61 abandoned number of hydrogen bonds is 43 side chain atoms swapped for PHE 3 TYR 17 PHE 36 Processing NMR model 11 third (+) Hbond (N-C) 35 33 energy -0.60 abandoned number of hydrogen bonds is 41 side chain atoms swapped for PHE 3 TYR 17 PHE 20 PHE 36 PHE 47 Processing NMR model 12 third (+) Hbond (N-C) 35 33 energy -0.58 abandoned number of hydrogen bonds is 43 side chain atoms swapped for PHE 3 TYR 17 PHE 20 Processing NMR model 13 third (+) Hbond (N-C) 26 33 energy -0.53 abandoned number of hydrogen bonds is 41 side chain atoms swapped for PHE 3 TYR 17 PHE 36 Processing NMR model 14 third (+) Hbond (N-C) 26 33 energy -0.53 abandoned number of hydrogen bonds is 46 side chain atoms swapped for PHE 3 TYR 17 PHE 47 Processing NMR model 15 third (+) Hbond (N-C) 26 33 energy -0.54 abandoned number of hydrogen bonds is 39 side chain atoms swapped for PHE 3 TYR 17 PHE 36 PHE 47 Processing NMR model 16 third (+) Hbond (N-C) 35 33 energy -0.52 abandoned number of hydrogen bonds is 42 side chain atoms swapped for PHE 3 TYR 17 PHE 47 Processing NMR model 17 third (+) Hbond (N-C) 35 33 energy -0.54 abandoned number of hydrogen bonds is 41 side chain atoms swapped for PHE 3 TYR 17 PHE 20 Processing NMR model 18 third (+) Hbond (N-C) 35 33 energy -0.56 abandoned number of hydrogen bonds is 42 side chain atoms swapped for PHE 3 TYR 17 PHE 20 PHE 36 PHE 47 Processing NMR model 19 third (+) Hbond (N-C) 10 17 energy -0.50 abandoned third (+) Hbond (N-C) 26 33 energy -0.55 abandoned number of hydrogen bonds is 47 side chain atoms swapped for PHE 3 TYR 17 PHE 20 PHE 36 PHE 47 Processing NMR model 20 number of hydrogen bonds is 41 side chain atoms swapped for PHE 3 TYR 17 PHE 36 PHE 47 * NMR ensemble comprises 20 model structures * Program completed