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 51 side chain atoms swapped for PHE 50 TYR 65 Processing NMR model 2 number of hydrogen bonds is 59 side chain atoms swapped for TYR 40 PHE 50 TYR 52 TYR 65 Processing NMR model 3 number of hydrogen bonds is 53 side chain atoms swapped for PHE 50 TYR 65 Processing NMR model 4 number of hydrogen bonds is 53 side chain atoms swapped for TYR 40 PHE 50 TYR 65 Processing NMR model 5 third (+) Hbond (N-C) 55 53 energy -0.67 abandoned number of hydrogen bonds is 55 side chain atoms swapped for TYR 65 Processing NMR model 6 number of hydrogen bonds is 52 side chain atoms swapped for PHE 50 TYR 52 TYR 65 Processing NMR model 7 number of hydrogen bonds is 52 side chain atoms swapped for TYR 40 TYR 65 Processing NMR model 8 number of hydrogen bonds is 60 side chain atoms swapped for TYR 40 PHE 50 TYR 65 Processing NMR model 9 number of hydrogen bonds is 61 side chain atoms swapped for PHE 50 TYR 52 TYR 65 Processing NMR model 10 third (+) Hbond (N-C) 28 88 energy -0.61 abandoned number of hydrogen bonds is 63 side chain atoms swapped for TYR 40 PHE 50 TYR 52 TYR 65 Processing NMR model 11 number of hydrogen bonds is 58 side chain atoms swapped for TYR 40 PHE 50 TYR 52 TYR 65 Processing NMR model 12 third (+) Hbond (N-C) 90 88 energy -0.51 abandoned number of hydrogen bonds is 57 side chain atoms swapped for PHE 50 TYR 52 TYR 65 Processing NMR model 13 number of hydrogen bonds is 60 side chain atoms swapped for TYR 40 PHE 50 TYR 65 Processing NMR model 14 number of hydrogen bonds is 56 side chain atoms swapped for PHE 50 TYR 65 Processing NMR model 15 third (+) Hbond (N-C) 19 53 energy -0.61 abandoned number of hydrogen bonds is 51 side chain atoms swapped for TYR 40 PHE 50 TYR 65 Processing NMR model 16 third (+) Hbond (N-C) 90 88 energy -0.66 abandoned number of hydrogen bonds is 51 side chain atoms swapped for TYR 40 TYR 52 TYR 65 Processing NMR model 17 number of hydrogen bonds is 57 side chain atoms swapped for TYR 65 Processing NMR model 18 third (+) Hbond (N-C) 90 88 energy -0.65 abandoned number of hydrogen bonds is 56 side chain atoms swapped for TYR 40 PHE 50 TYR 65 Processing NMR model 19 number of hydrogen bonds is 48 side chain atoms swapped for PHE 50 TYR 52 TYR 65 Processing NMR model 20 number of hydrogen bonds is 56 side chain atoms swapped for TYR 40 PHE 50 TYR 52 TYR 65 * NMR ensemble comprises 20 model structures * Program completed