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 77 side chain atoms swapped for PHE 6 PHE 25 Processing NMR model 2 number of hydrogen bonds is 74 side chain atoms swapped for PHE 25 PHE 31 TYR 40 TYR 81 TYR 84 Processing NMR model 3 number of hydrogen bonds is 76 side chain atoms swapped for PHE 6 TYR 14 PHE 25 PHE 31 Processing NMR model 4 third (+) Hbond (N-C) 52 48 energy -0.51 abandoned number of hydrogen bonds is 73 side chain atoms swapped for TYR 14 PHE 25 TYR 81 Processing NMR model 5 number of hydrogen bonds is 72 side chain atoms swapped for TYR 14 PHE 25 TYR 84 Processing NMR model 6 third (+) Hbond (N-C) 52 48 energy -1.12 abandoned number of hydrogen bonds is 74 side chain atoms swapped for PHE 6 PHE 25 PHE 31 Processing NMR model 7 third (+) Hbond (N-C) 52 48 energy -0.90 abandoned number of hydrogen bonds is 73 side chain atoms swapped for TYR 14 PHE 25 TYR 84 Processing NMR model 8 number of hydrogen bonds is 73 side chain atoms swapped for PHE 25 PHE 31 TYR 84 Processing NMR model 9 third (+) Hbond (N-C) 86 83 energy -0.51 abandoned number of hydrogen bonds is 74 side chain atoms swapped for TYR 14 PHE 25 PHE 31 TYR 84 Processing NMR model 10 number of hydrogen bonds is 71 side chain atoms swapped for TYR 14 PHE 25 TYR 81 Processing NMR model 11 number of hydrogen bonds is 73 side chain atoms swapped for PHE 25 TYR 81 TYR 84 Processing NMR model 12 number of hydrogen bonds is 73 side chain atoms swapped for TYR 14 PHE 25 TYR 40 TYR 81 Processing NMR model 13 third (+) Hbond (N-C) 52 48 energy -0.93 abandoned number of hydrogen bonds is 73 side chain atoms swapped for TYR 14 PHE 25 TYR 81 Processing NMR model 14 number of hydrogen bonds is 70 side chain atoms swapped for PHE 25 TYR 81 TYR 84 Processing NMR model 15 number of hydrogen bonds is 67 side chain atoms swapped for TYR 14 PHE 25 TYR 84 Processing NMR model 16 third (+) Hbond (N-C) 52 48 energy -0.51 abandoned number of hydrogen bonds is 79 side chain atoms swapped for PHE 6 TYR 14 PHE 25 PHE 31 TYR 84 Processing NMR model 17 third (+) Hbond (N-C) 15 10 energy -0.61 abandoned number of hydrogen bonds is 71 side chain atoms swapped for PHE 6 TYR 14 PHE 25 PHE 31 Processing NMR model 18 number of hydrogen bonds is 76 side chain atoms swapped for PHE 25 TYR 40 Processing NMR model 19 third (+) Hbond (N-C) 16 10 energy -0.50 abandoned number of hydrogen bonds is 71 side chain atoms swapped for PHE 25 TYR 81 Processing NMR model 20 third (+) Hbond (N-C) 16 10 energy -0.52 abandoned number of hydrogen bonds is 71 side chain atoms swapped for PHE 6 TYR 14 PHE 25 PHE 31 TYR 81 * NMR ensemble comprises 20 model structures * Program completed