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 103 side chain atoms swapped for TYR 10 PHE 17 TYR 30 Processing NMR model 2 number of hydrogen bonds is 98 side chain atoms swapped for PHE 17 Processing NMR model 3 number of hydrogen bonds is 100 side chain atoms swapped for TYR 10 PHE 17 Processing NMR model 4 number of hydrogen bonds is 92 side chain atoms swapped for TYR 10 PHE 17 PHE 117 Processing NMR model 5 number of hydrogen bonds is 103 side chain atoms swapped for TYR 10 PHE 17 Processing NMR model 6 number of hydrogen bonds is 101 side chain atoms swapped for TYR 10 PHE 94 Processing NMR model 7 number of hydrogen bonds is 101 side chain atoms swapped for TYR 10 PHE 17 PHE 94 Processing NMR model 8 number of hydrogen bonds is 101 side chain atoms swapped for TYR 10 PHE 17 Processing NMR model 9 third (+) Hbond (N-C) 95 92 energy -1.29 abandoned number of hydrogen bonds is 98 side chain atoms swapped for TYR 10 PHE 17 PHE 94 Processing NMR model 10 number of hydrogen bonds is 95 side chain atoms swapped for PHE 17 PHE 94 Processing NMR model 11 number of hydrogen bonds is 97 side chain atoms swapped for TYR 10 PHE 17 Processing NMR model 12 number of hydrogen bonds is 104 side chain atoms swapped for TYR 10 PHE 17 TYR 30 Processing NMR model 13 number of hydrogen bonds is 95 side chain atoms swapped for TYR 10 PHE 17 TYR 30 Processing NMR model 14 number of hydrogen bonds is 103 side chain atoms swapped for TYR 10 PHE 17 TYR 30 Processing NMR model 15 number of hydrogen bonds is 89 side chain atoms swapped for TYR 10 PHE 17 PHE 94 Processing NMR model 16 number of hydrogen bonds is 101 side chain atoms swapped for TYR 10 PHE 17 Processing NMR model 17 number of hydrogen bonds is 99 side chain atoms swapped for TYR 10 PHE 17 TYR 30 Processing NMR model 18 number of hydrogen bonds is 99 side chain atoms swapped for TYR 10 PHE 17 TYR 30 Processing NMR model 19 number of hydrogen bonds is 97 side chain atoms swapped for TYR 10 PHE 17 Processing NMR model 20 number of hydrogen bonds is 92 side chain atoms swapped for TYR 10 PHE 17 * NMR ensemble comprises 20 model structures * Program completed