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) 52 46 energy -0.83 abandoned third (+) Hbond (N-C) 106 102 energy -0.72 abandoned third (+) Hbond (N-C) 159 153 energy -0.65 abandoned number of hydrogen bonds is 105 side chain atoms swapped for PHE 54 TYR 71 PHE 84 TYR 110 PHE 132 Processing NMR model 2 third (+) Hbond (N-C) 104 102 energy -0.53 abandoned third (+) Hbond (N-C) 159 153 energy -0.63 abandoned number of hydrogen bonds is 100 side chain atoms swapped for PHE 54 TYR 78 PHE 84 TYR 90 Processing NMR model 3 third (+) Hbond (N-C) 159 153 energy -0.67 abandoned number of hydrogen bonds is 111 side chain atoms swapped for PHE 54 PHE 66 PHE 80 TYR 110 PHE 132 Processing NMR model 4 third (+) Hbond (N-C) 104 102 energy -0.89 abandoned third (+) Hbond (N-C) 157 153 energy -0.77 abandoned number of hydrogen bonds is 114 side chain atoms swapped for TYR 36 PHE 66 PHE 80 Processing NMR model 5 third (+) Hbond (N-C) 104 102 energy -1.05 abandoned number of hydrogen bonds is 106 side chain atoms swapped for PHE 54 PHE 66 TYR 78 PHE 84 Processing NMR model 6 third (+) Hbond (N-C) 157 153 energy -0.52 abandoned number of hydrogen bonds is 109 side chain atoms swapped for PHE 54 PHE 66 PHE 80 TYR 90 PHE 132 Processing NMR model 7 third (+) Hbond (N-C) 104 102 energy -0.85 abandoned third (+) Hbond (N-C) 159 153 energy -0.63 abandoned number of hydrogen bonds is 98 side chain atoms swapped for TYR 36 PHE 54 PHE 66 TYR 78 TYR 110 Processing NMR model 8 third (+) Hbond (N-C) 104 102 energy -0.90 abandoned third (+) Hbond (N-C) 159 153 energy -0.69 abandoned number of hydrogen bonds is 102 side chain atoms swapped for TYR 36 PHE 54 PHE 66 TYR 78 PHE 80 PHE 84 TYR 110 Processing NMR model 9 third (+) Hbond (N-C) 159 153 energy -0.76 abandoned number of hydrogen bonds is 104 side chain atoms swapped for TYR 36 PHE 54 PHE 66 TYR 78 PHE 80 PHE 132 Processing NMR model 10 third (+) Hbond (N-C) 159 153 energy -0.79 abandoned number of hydrogen bonds is 106 side chain atoms swapped for PHE 66 PHE 80 PHE 84 TYR 110 Processing NMR model 11 third (+) Hbond (N-C) 157 153 energy -1.49 abandoned number of hydrogen bonds is 111 side chain atoms swapped for PHE 66 PHE 84 TYR 90 TYR 110 Processing NMR model 12 third (+) Hbond (N-C) 104 102 energy -0.71 abandoned third (+) Hbond (N-C) 159 153 energy -0.67 abandoned number of hydrogen bonds is 107 side chain atoms swapped for PHE 54 PHE 66 PHE 80 Processing NMR model 13 third (+) Hbond (N-C) 104 102 energy -1.06 abandoned third (+) Hbond (N-C) 157 153 energy -0.56 abandoned number of hydrogen bonds is 107 side chain atoms swapped for PHE 54 PHE 66 PHE 80 PHE 84 Processing NMR model 14 third (+) Hbond (N-C) 106 102 energy -0.51 abandoned third (+) Hbond (N-C) 159 153 energy -0.71 abandoned number of hydrogen bonds is 102 side chain atoms swapped for PHE 54 PHE 80 PHE 84 Processing NMR model 15 third (+) Hbond (N-C) 104 102 energy -0.78 abandoned number of hydrogen bonds is 104 side chain atoms swapped for PHE 54 PHE 66 PHE 80 PHE 84 Processing NMR model 16 third (+) Hbond (N-C) 104 102 energy -0.61 abandoned third (+) Hbond (N-C) 159 153 energy -0.59 abandoned number of hydrogen bonds is 113 side chain atoms swapped for PHE 54 PHE 66 PHE 80 PHE 84 PHE 132 Processing NMR model 17 third (+) Hbond (N-C) 104 102 energy -0.68 abandoned third (+) Hbond (N-C) 159 153 energy -0.59 abandoned number of hydrogen bonds is 104 side chain atoms swapped for PHE 54 PHE 66 PHE 80 PHE 84 TYR 110 Processing NMR model 18 number of hydrogen bonds is 100 side chain atoms swapped for PHE 66 PHE 80 PHE 84 Processing NMR model 19 third (+) Hbond (N-C) 159 153 energy -1.49 abandoned number of hydrogen bonds is 98 side chain atoms swapped for TYR 36 PHE 66 PHE 80 PHE 84 TYR 110 PHE 132 Processing NMR model 20 number of hydrogen bonds is 100 side chain atoms swapped for TYR 36 PHE 54 PHE 66 TYR 78 PHE 80 PHE 132 * NMR ensemble comprises 20 model structures * Program completed