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) 59 55 energy -0.53 abandoned number of hydrogen bonds is 95 side chain atoms swapped for PHE 5 PHE 37 PHE 80 PHE 84 PHE 94 TYR 111 TYR 144 Processing NMR model 2 third (+) Hbond (N-C) 39 33 energy -0.58 abandoned third (+) Hbond (N-C) 59 55 energy -0.71 abandoned third (+) Hbond (N-C) 98 94 energy -0.75 abandoned number of hydrogen bonds is 93 side chain atoms swapped for TYR 4 PHE 37 TYR 76 PHE 80 PHE 84 TYR 144 Processing NMR model 3 third (+) Hbond (N-C) 38 33 energy -1.47 abandoned third (+) Hbond (N-C) 59 55 energy -0.52 abandoned number of hydrogen bonds is 97 side chain atoms swapped for PHE 5 TYR 14 TYR 33 PHE 37 PHE 80 PHE 84 TYR 111 TYR 136 PHE 137 TYR 144 Processing NMR model 4 number of hydrogen bonds is 98 side chain atoms swapped for PHE 5 TYR 14 TYR 33 PHE 37 PHE 80 PHE 84 TYR 111 PHE 137 TYR 144 Processing NMR model 5 third (+) Hbond (N-C) 38 33 energy -1.67 abandoned third (+) Hbond (N-C) 100 94 energy -0.73 abandoned number of hydrogen bonds is 91 side chain atoms swapped for PHE 5 TYR 33 PHE 37 PHE 80 PHE 84 PHE 94 TYR 111 TYR 133 PHE 137 Processing NMR model 6 third (+) Hbond (N-C) 100 94 energy -0.58 abandoned number of hydrogen bonds is 89 side chain atoms swapped for TYR 4 TYR 14 PHE 37 PHE 84 TYR 111 Processing NMR model 7 third (+) Hbond (N-C) 39 33 energy -1.69 abandoned third (+) Hbond (N-C) 61 55 energy -0.51 abandoned third (+) Hbond (N-C) 98 94 energy -1.43 abandoned number of hydrogen bonds is 96 side chain atoms swapped for TYR 4 PHE 5 TYR 14 TYR 33 PHE 37 TYR 76 PHE 80 PHE 84 TYR 111 PHE 137 TYR 144 Processing NMR model 8 third (+) Hbond (N-C) 99 94 energy -0.91 abandoned number of hydrogen bonds is 95 side chain atoms swapped for TYR 14 PHE 80 PHE 84 TYR 111 PHE 137 TYR 144 Processing NMR model 9 third (+) Hbond (N-C) 38 33 energy -0.58 abandoned third (+) Hbond (N-C) 46 42 energy -0.62 abandoned third (+) Hbond (N-C) 59 55 energy -0.73 abandoned number of hydrogen bonds is 94 side chain atoms swapped for TYR 4 TYR 14 TYR 33 PHE 37 PHE 80 PHE 84 PHE 137 TYR 144 Processing NMR model 10 third (+) Hbond (N-C) 39 33 energy -0.61 abandoned number of hydrogen bonds is 100 side chain atoms swapped for TYR 4 PHE 5 TYR 14 TYR 33 PHE 37 PHE 80 PHE 84 TYR 111 PHE 137 Processing NMR model 11 third (+) Hbond (N-C) 61 55 energy -0.62 abandoned third (+) Hbond (N-C) 82 77 energy -0.54 abandoned third (+) Hbond (N-C) 98 94 energy -0.83 abandoned third (+) Hbond (N-C) 101 94 energy -0.55 abandoned number of hydrogen bonds is 93 side chain atoms swapped for TYR 14 TYR 33 PHE 37 PHE 80 PHE 84 PHE 94 PHE 137 Processing NMR model 12 third (+) Hbond (N-C) 38 33 energy -0.86 abandoned third (+) Hbond (N-C) 100 94 energy -0.62 abandoned number of hydrogen bonds is 90 side chain atoms swapped for TYR 14 PHE 37 PHE 80 PHE 84 PHE 94 TYR 111 PHE 137 Processing NMR model 13 third (+) Hbond (N-C) 38 33 energy -0.91 abandoned third (+) Hbond (N-C) 98 94 energy -1.37 abandoned number of hydrogen bonds is 94 side chain atoms swapped for TYR 14 TYR 33 PHE 37 PHE 84 PHE 94 TYR 136 PHE 137 TYR 144 Processing NMR model 14 third (+) Hbond (N-C) 101 94 energy -0.66 abandoned number of hydrogen bonds is 97 side chain atoms swapped for PHE 5 TYR 14 PHE 37 TYR 111 Processing NMR model 15 third (+) Hbond (N-C) 100 94 energy -1.03 abandoned number of hydrogen bonds is 92 side chain atoms swapped for TYR 4 PHE 5 TYR 33 PHE 37 TYR 45 PHE 80 TYR 111 TYR 136 PHE 137 Processing NMR model 16 third (+) Hbond (N-C) 59 55 energy -0.65 abandoned third (+) Hbond (N-C) 99 94 energy -0.58 abandoned number of hydrogen bonds is 95 side chain atoms swapped for TYR 33 PHE 37 PHE 80 PHE 84 TYR 111 PHE 137 TYR 144 Processing NMR model 17 third (+) Hbond (N-C) 61 55 energy -0.67 abandoned third (+) Hbond (N-C) 100 94 energy -0.81 abandoned number of hydrogen bonds is 89 side chain atoms swapped for TYR 14 TYR 33 PHE 37 PHE 80 PHE 84 TYR 111 TYR 144 Processing NMR model 18 third (+) Hbond (N-C) 61 55 energy -0.77 abandoned third (+) Hbond (N-C) 100 94 energy -0.61 abandoned third (+) Hbond (N-C) 101 94 energy -0.50 abandoned number of hydrogen bonds is 94 side chain atoms swapped for TYR 14 TYR 33 PHE 37 PHE 80 PHE 84 PHE 94 TYR 111 TYR 136 TYR 144 Processing NMR model 19 third (+) Hbond (N-C) 100 94 energy -1.02 abandoned number of hydrogen bonds is 93 side chain atoms swapped for TYR 4 TYR 33 PHE 37 PHE 80 PHE 84 TYR 111 TYR 144 Processing NMR model 20 third (+) Hbond (N-C) 59 55 energy -0.51 abandoned number of hydrogen bonds is 98 side chain atoms swapped for TYR 14 PHE 37 TYR 45 PHE 80 PHE 84 PHE 94 TYR 111 TYR 144 * NMR ensemble comprises 20 model structures * Program completed