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 95 side chain atoms swapped for TYR 24 TYR 34 PHE 37 Processing NMR model 2 third (+) Hbond (N-C) 44 39 energy -0.62 abandoned number of hydrogen bonds is 91 side chain atoms swapped for TYR 34 PHE 37 TYR 69 TYR 90 PHE 99 Processing NMR model 3 number of hydrogen bonds is 96 side chain atoms swapped for PHE 36 TYR 69 TYR 90 Processing NMR model 4 third (+) Hbond (N-C) 44 39 energy -0.62 abandoned number of hydrogen bonds is 90 side chain atoms swapped for TYR 69 TYR 90 PHE 99 Processing NMR model 5 third (+) Hbond (N-C) 28 26 energy -2.26 abandoned number of hydrogen bonds is 95 side chain atoms swapped for TYR 69 Processing NMR model 6 number of hydrogen bonds is 90 side chain atoms swapped for TYR 34 PHE 36 TYR 69 TYR 90 Processing NMR model 7 third (+) Hbond (N-C) 8 3 energy -0.55 abandoned number of hydrogen bonds is 91 side chain atoms swapped for TYR 24 TYR 34 TYR 69 PHE 99 Processing NMR model 8 third (+) Hbond (N-C) 93 88 energy -0.55 abandoned number of hydrogen bonds is 98 side chain atoms swapped for TYR 34 PHE 36 PHE 37 TYR 69 Processing NMR model 9 third (+) Hbond (N-C) 7 3 energy -0.95 abandoned number of hydrogen bonds is 95 side chain atoms swapped for PHE 36 PHE 37 TYR 90 Processing NMR model 10 number of hydrogen bonds is 88 side chain atoms swapped for PHE 36 PHE 37 TYR 69 TYR 90 Processing NMR model 11 number of hydrogen bonds is 86 side chain atoms swapped for TYR 24 PHE 36 PHE 37 TYR 90 Processing NMR model 12 number of hydrogen bonds is 92 side chain atoms swapped for TYR 34 PHE 37 TYR 90 Processing NMR model 13 number of hydrogen bonds is 91 side chain atoms swapped for TYR 34 PHE 36 PHE 37 TYR 69 TYR 90 Processing NMR model 14 number of hydrogen bonds is 92 side chain atoms swapped for TYR 69 TYR 90 PHE 99 Processing NMR model 15 third (+) Hbond (N-C) 8 4 energy -0.69 abandoned number of hydrogen bonds is 93 side chain atoms swapped for PHE 36 PHE 37 TYR 69 TYR 90 Processing NMR model 16 number of hydrogen bonds is 94 side chain atoms swapped for PHE 36 PHE 37 TYR 69 TYR 90 Processing NMR model 17 number of hydrogen bonds is 90 side chain atoms swapped for TYR 34 PHE 37 TYR 69 Processing NMR model 18 number of hydrogen bonds is 92 side chain atoms swapped for PHE 37 TYR 69 TYR 90 Processing NMR model 19 number of hydrogen bonds is 89 side chain atoms swapped for TYR 34 PHE 36 PHE 37 TYR 69 TYR 90 Processing NMR model 20 number of hydrogen bonds is 95 side chain atoms swapped for TYR 34 TYR 69 TYR 90 * NMR ensemble comprises 20 model structures * Program completed