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 35 side chain atoms swapped for TYR 29 Processing NMR model 2 third (+) Hbond (N-C) 24 21 energy -0.57 abandoned number of hydrogen bonds is 33 side chain atoms swapped for TYR 29 Processing NMR model 3 number of hydrogen bonds is 35 side chain atoms swapped for TYR 29 Processing NMR model 4 third (+) Hbond (N-C) 24 21 energy -0.65 abandoned number of hydrogen bonds is 38 side chain atoms swapped for TYR 29 Processing NMR model 5 third (+) Hbond (N-C) 24 21 energy -0.55 abandoned number of hydrogen bonds is 31 side chain atoms swapped for TYR 2 Processing NMR model 6 third (+) Hbond (N-C) 24 21 energy -0.61 abandoned number of hydrogen bonds is 38 side chain atoms swapped for TYR 2 TYR 29 Processing NMR model 7 third (+) Hbond (N-C) 24 21 energy -0.75 abandoned number of hydrogen bonds is 33 side chain atoms swapped for TYR 29 Processing NMR model 8 third (+) Hbond (N-C) 24 21 energy -0.89 abandoned number of hydrogen bonds is 32 Processing NMR model 9 number of hydrogen bonds is 32 side chain atoms swapped for TYR 2 Processing NMR model 10 third (+) Hbond (N-C) 24 21 energy -0.57 abandoned number of hydrogen bonds is 40 side chain atoms swapped for TYR 29 Processing NMR model 11 number of hydrogen bonds is 33 side chain atoms swapped for TYR 2 TYR 29 Processing NMR model 12 third (+) Hbond (N-C) 24 21 energy -0.50 abandoned number of hydrogen bonds is 33 side chain atoms swapped for TYR 2 Processing NMR model 13 number of hydrogen bonds is 34 side chain atoms swapped for TYR 2 Processing NMR model 14 third (+) Hbond (N-C) 24 21 energy -0.55 abandoned number of hydrogen bonds is 32 side chain atoms swapped for TYR 2 TYR 29 Processing NMR model 15 third (+) Hbond (N-C) 24 21 energy -0.60 abandoned number of hydrogen bonds is 30 side chain atoms swapped for TYR 29 Processing NMR model 16 number of hydrogen bonds is 33 side chain atoms swapped for TYR 2 TYR 29 Processing NMR model 17 third (+) Hbond (N-C) 24 21 energy -0.78 abandoned number of hydrogen bonds is 37 Processing NMR model 18 number of hydrogen bonds is 37 side chain atoms swapped for TYR 2 Processing NMR model 19 number of hydrogen bonds is 32 side chain atoms swapped for TYR 2 TYR 29 Processing NMR model 20 number of hydrogen bonds is 35 side chain atoms swapped for TYR 29 * NMR ensemble comprises 20 model structures * Program completed