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 60 side chain atoms swapped for PHE 18 PHE 48 PHE 58 PHE 88 TYR 102 Processing NMR model 2 number of hydrogen bonds is 63 side chain atoms swapped for PHE 14 PHE 48 TYR 102 Processing NMR model 3 number of hydrogen bonds is 58 side chain atoms swapped for PHE 14 PHE 39 PHE 58 PHE 88 TYR 102 Processing NMR model 4 number of hydrogen bonds is 62 side chain atoms swapped for PHE 14 PHE 18 PHE 48 TYR 102 Processing NMR model 5 number of hydrogen bonds is 65 side chain atoms swapped for PHE 39 PHE 48 Processing NMR model 6 number of hydrogen bonds is 67 side chain atoms swapped for PHE 14 PHE 18 PHE 58 PHE 88 Processing NMR model 7 number of hydrogen bonds is 58 side chain atoms swapped for PHE 18 PHE 48 PHE 58 PHE 88 TYR 102 Processing NMR model 8 number of hydrogen bonds is 69 side chain atoms swapped for PHE 18 PHE 48 TYR 102 Processing NMR model 9 number of hydrogen bonds is 63 side chain atoms swapped for PHE 14 PHE 18 PHE 48 PHE 59 Processing NMR model 10 number of hydrogen bonds is 63 side chain atoms swapped for PHE 14 PHE 48 TYR 102 Processing NMR model 11 number of hydrogen bonds is 57 side chain atoms swapped for PHE 14 PHE 18 PHE 48 PHE 58 TYR 102 Processing NMR model 12 number of hydrogen bonds is 70 side chain atoms swapped for PHE 14 PHE 18 TYR 102 Processing NMR model 13 number of hydrogen bonds is 61 side chain atoms swapped for PHE 14 PHE 18 PHE 48 TYR 102 Processing NMR model 14 number of hydrogen bonds is 62 side chain atoms swapped for PHE 48 PHE 58 TYR 102 Processing NMR model 15 number of hydrogen bonds is 65 side chain atoms swapped for PHE 18 PHE 48 Processing NMR model 16 number of hydrogen bonds is 63 side chain atoms swapped for PHE 18 PHE 48 TYR 102 Processing NMR model 17 number of hydrogen bonds is 61 side chain atoms swapped for PHE 14 PHE 18 PHE 48 Processing NMR model 18 number of hydrogen bonds is 60 side chain atoms swapped for PHE 14 PHE 18 PHE 48 PHE 58 PHE 88 Processing NMR model 19 number of hydrogen bonds is 67 side chain atoms swapped for PHE 14 TYR 102 Processing NMR model 20 third (+) Hbond (N-C) 114 109 energy -0.70 abandoned number of hydrogen bonds is 59 side chain atoms swapped for PHE 14 PHE 18 PHE 48 TYR 102 * NMR ensemble comprises 20 model structures * Program completed