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) 42 48 energy -0.51 abandoned third (+) Hbond (N-C) 60 55 energy -0.50 abandoned number of hydrogen bonds is 83 side chain atoms swapped for TYR 110 Processing NMR model 2 number of hydrogen bonds is 84 side chain atoms swapped for PHE 93 PHE 140 Processing NMR model 3 third (+) Hbond (N-C) 126 121 energy -0.56 abandoned number of hydrogen bonds is 79 side chain atoms swapped for TYR 110 PHE 125 Processing NMR model 4 third (+) Hbond (N-C) 60 57 energy -1.14 abandoned number of hydrogen bonds is 80 side chain atoms swapped for PHE 93 PHE 125 Processing NMR model 5 third (+) Hbond (N-C) 46 40 energy -0.59 abandoned number of hydrogen bonds is 79 side chain atoms swapped for PHE 140 Processing NMR model 6 number of hydrogen bonds is 90 side chain atoms swapped for PHE 93 PHE 125 Processing NMR model 7 number of hydrogen bonds is 86 side chain atoms swapped for TYR 20 TYR 110 Processing NMR model 8 number of hydrogen bonds is 79 side chain atoms swapped for TYR 110 Processing NMR model 9 third (+) Hbond (N-C) 44 46 energy -0.85 abandoned third (+) Hbond (N-C) 78 76 energy -0.54 abandoned number of hydrogen bonds is 83 side chain atoms swapped for PHE 93 PHE 125 Processing NMR model 10 number of hydrogen bonds is 87 Processing NMR model 11 number of hydrogen bonds is 91 Processing NMR model 12 number of hydrogen bonds is 81 side chain atoms swapped for PHE 93 TYR 110 PHE 125 Processing NMR model 13 third (+) Hbond (N-C) 25 21 energy -0.55 abandoned third (+) Hbond (N-C) 61 57 energy -0.56 abandoned number of hydrogen bonds is 85 side chain atoms swapped for PHE 93 PHE 140 Processing NMR model 14 third (+) Hbond (N-C) 72 70 energy -0.60 abandoned number of hydrogen bonds is 84 side chain atoms swapped for PHE 93 Processing NMR model 15 third (+) Hbond (N-C) 39 33 energy -0.70 abandoned number of hydrogen bonds is 85 side chain atoms swapped for PHE 93 TYR 110 PHE 125 Processing NMR model 16 number of hydrogen bonds is 85 side chain atoms swapped for TYR 110 PHE 125 Processing NMR model 17 third (+) Hbond (N-C) 26 21 energy -0.80 abandoned third (+) Hbond (N-C) 78 76 energy -0.52 abandoned number of hydrogen bonds is 86 side chain atoms swapped for PHE 140 Processing NMR model 18 number of hydrogen bonds is 95 side chain atoms swapped for PHE 125 Processing NMR model 19 number of hydrogen bonds is 87 side chain atoms swapped for PHE 125 Processing NMR model 20 third (+) Hbond (N-C) 25 21 energy -0.59 abandoned number of hydrogen bonds is 83 side chain atoms swapped for TYR 20 GLU 63 TYR 110 PHE 125 * NMR ensemble comprises 20 model structures * Program completed