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 93 side chain atoms swapped for TYR 17 TYR 21 PHE 29 PHE 35 PHE 73 Processing NMR model 2 number of hydrogen bonds is 87 side chain atoms swapped for TYR 17 PHE 29 PHE 35 PHE 73 Processing NMR model 3 number of hydrogen bonds is 86 side chain atoms swapped for TYR 17 PHE 29 PHE 35 PHE 73 Processing NMR model 4 third (+) Hbond (N-C) 64 58 energy -0.94 abandoned number of hydrogen bonds is 87 side chain atoms swapped for PHE 29 PHE 35 PHE 73 Processing NMR model 5 third (+) Hbond (N-C) 64 58 energy -0.85 abandoned number of hydrogen bonds is 85 side chain atoms swapped for TYR 21 PHE 29 PHE 35 Processing NMR model 6 third (+) Hbond (N-C) 25 23 energy -0.54 abandoned third (+) Hbond (N-C) 62 58 energy -0.67 abandoned number of hydrogen bonds is 88 side chain atoms swapped for TYR 17 PHE 29 PHE 35 PHE 73 Processing NMR model 7 third (+) Hbond (N-C) 64 58 energy -0.53 abandoned number of hydrogen bonds is 89 side chain atoms swapped for TYR 17 TYR 21 PHE 29 PHE 35 PHE 73 Processing NMR model 8 third (+) Hbond (N-C) 25 23 energy -0.53 abandoned third (+) Hbond (N-C) 64 58 energy -0.97 abandoned number of hydrogen bonds is 96 side chain atoms swapped for PHE 29 PHE 35 PHE 73 Processing NMR model 9 third (+) Hbond (N-C) 25 23 energy -0.53 abandoned number of hydrogen bonds is 86 side chain atoms swapped for TYR 21 PHE 29 PHE 35 Processing NMR model 10 third (+) Hbond (N-C) 25 23 energy -0.58 abandoned number of hydrogen bonds is 86 side chain atoms swapped for TYR 17 PHE 29 PHE 35 PHE 73 Processing NMR model 11 third (+) Hbond (N-C) 64 58 energy -0.94 abandoned number of hydrogen bonds is 87 side chain atoms swapped for PHE 29 PHE 35 Processing NMR model 12 third (+) Hbond (N-C) 115 111 energy -0.64 abandoned number of hydrogen bonds is 88 side chain atoms swapped for PHE 29 PHE 35 Processing NMR model 13 third (+) Hbond (N-C) 25 23 energy -0.54 abandoned number of hydrogen bonds is 96 side chain atoms swapped for TYR 17 PHE 29 PHE 35 PHE 73 Processing NMR model 14 number of hydrogen bonds is 86 side chain atoms swapped for TYR 17 PHE 29 PHE 35 Processing NMR model 15 third (+) Hbond (N-C) 25 23 energy -0.55 abandoned number of hydrogen bonds is 87 side chain atoms swapped for PHE 29 PHE 35 PHE 73 Processing NMR model 16 third (+) Hbond (N-C) 25 23 energy -0.62 abandoned number of hydrogen bonds is 85 side chain atoms swapped for PHE 29 PHE 35 PHE 73 Processing NMR model 17 number of hydrogen bonds is 83 side chain atoms swapped for PHE 29 PHE 35 PHE 73 Processing NMR model 18 number of hydrogen bonds is 84 side chain atoms swapped for PHE 29 PHE 35 Processing NMR model 19 third (+) Hbond (N-C) 25 23 energy -0.51 abandoned number of hydrogen bonds is 85 side chain atoms swapped for PHE 29 PHE 35 PHE 73 Processing NMR model 20 number of hydrogen bonds is 85 side chain atoms swapped for PHE 29 PHE 35 PHE 73 * NMR ensemble comprises 20 model structures * Program completed