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 75 side chain atoms swapped for PHE 22 PHE 50 TYR 85 Processing NMR model 2 number of hydrogen bonds is 82 side chain atoms swapped for PHE 50 TYR 85 Processing NMR model 3 third (+) Hbond (N-C) 104 102 energy -1.47 abandoned number of hydrogen bonds is 82 side chain atoms swapped for PHE 50 Processing NMR model 4 number of hydrogen bonds is 84 side chain atoms swapped for PHE 50 TYR 85 Processing NMR model 5 third (+) Hbond (N-C) 81 79 energy -0.59 abandoned third (+) Hbond (N-C) 106 102 energy -0.75 abandoned number of hydrogen bonds is 83 side chain atoms swapped for PHE 50 PHE 81 Processing NMR model 6 third (+) Hbond (N-C) 36 82 energy -0.55 abandoned number of hydrogen bonds is 83 side chain atoms swapped for TYR 85 Processing NMR model 7 third (+) Hbond (N-C) 106 102 energy -0.70 abandoned number of hydrogen bonds is 78 side chain atoms swapped for ASP 28 PHE 33 PHE 50 TYR 85 Processing NMR model 8 third (+) Hbond (N-C) 104 102 energy -1.68 abandoned number of hydrogen bonds is 77 side chain atoms swapped for PHE 33 PHE 50 Processing NMR model 9 number of hydrogen bonds is 84 side chain atoms swapped for PHE 33 PHE 50 Processing NMR model 10 number of hydrogen bonds is 80 side chain atoms swapped for TYR 5 PHE 50 Processing NMR model 11 number of hydrogen bonds is 77 side chain atoms swapped for PHE 50 TYR 85 Processing NMR model 12 number of hydrogen bonds is 78 side chain atoms swapped for PHE 50 TYR 85 Processing NMR model 13 third (+) Hbond (N-C) 63 61 energy -0.75 abandoned third (+) Hbond (N-C) 84 82 energy -0.51 abandoned third (+) Hbond (N-C) 106 102 energy -0.83 abandoned number of hydrogen bonds is 78 side chain atoms swapped for PHE 33 TYR 85 Processing NMR model 14 number of hydrogen bonds is 80 side chain atoms swapped for PHE 33 PHE 50 PHE 81 Processing NMR model 15 third (+) Hbond (N-C) 106 102 energy -0.67 abandoned number of hydrogen bonds is 81 side chain atoms swapped for PHE 50 TYR 85 Processing NMR model 16 third (+) Hbond (N-C) 105 102 energy -1.25 abandoned number of hydrogen bonds is 69 side chain atoms swapped for PHE 50 TYR 85 Processing NMR model 17 number of hydrogen bonds is 89 side chain atoms swapped for PHE 33 PHE 50 Processing NMR model 18 third (+) Hbond (N-C) 106 102 energy -0.80 abandoned number of hydrogen bonds is 82 side chain atoms swapped for PHE 33 PHE 81 TYR 85 Processing NMR model 19 third (+) Hbond (N-C) 105 102 energy -1.15 abandoned number of hydrogen bonds is 87 side chain atoms swapped for PHE 33 PHE 50 PHE 81 Processing NMR model 20 number of hydrogen bonds is 78 side chain atoms swapped for PHE 33 PHE 50 PHE 81 * NMR ensemble comprises 20 model structures * Program completed