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 68 side chain atoms swapped for PHE 51 TYR 74 Processing NMR model 2 number of hydrogen bonds is 67 side chain atoms swapped for PHE 40 PHE 51 TYR 74 Processing NMR model 3 number of hydrogen bonds is 67 side chain atoms swapped for PHE 51 TYR 74 PHE 75 Processing NMR model 4 third (+) Hbond (N-C) 67 63 energy -1.02 abandoned number of hydrogen bonds is 65 side chain atoms swapped for PHE 51 TYR 74 Processing NMR model 5 number of hydrogen bonds is 68 side chain atoms swapped for PHE 51 TYR 74 Processing NMR model 6 number of hydrogen bonds is 69 side chain atoms swapped for PHE 51 TYR 74 PHE 75 Processing NMR model 7 number of hydrogen bonds is 70 side chain atoms swapped for TYR 74 Processing NMR model 8 number of hydrogen bonds is 71 side chain atoms swapped for PHE 51 TYR 74 Processing NMR model 9 number of hydrogen bonds is 70 side chain atoms swapped for PHE 51 TYR 74 Processing NMR model 10 number of hydrogen bonds is 67 side chain atoms swapped for PHE 51 TYR 74 Processing NMR model 11 third (+) Hbond (N-C) 18 12 energy -0.52 abandoned number of hydrogen bonds is 73 side chain atoms swapped for PHE 51 TYR 74 PHE 75 Processing NMR model 12 number of hydrogen bonds is 67 side chain atoms swapped for PHE 40 PHE 51 TYR 74 Processing NMR model 13 number of hydrogen bonds is 70 side chain atoms swapped for PHE 51 TYR 74 Processing NMR model 14 number of hydrogen bonds is 67 side chain atoms swapped for PHE 51 TYR 74 PHE 75 Processing NMR model 15 third (+) Hbond (N-C) 18 12 energy -0.88 abandoned third (+) Hbond (N-C) 67 63 energy -0.51 abandoned number of hydrogen bonds is 74 side chain atoms swapped for PHE 51 TYR 74 Processing NMR model 16 number of hydrogen bonds is 73 side chain atoms swapped for PHE 5 PHE 51 TYR 74 Processing NMR model 17 number of hydrogen bonds is 68 side chain atoms swapped for PHE 51 TYR 74 PHE 75 Processing NMR model 18 number of hydrogen bonds is 67 side chain atoms swapped for PHE 51 TYR 74 Processing NMR model 19 number of hydrogen bonds is 66 side chain atoms swapped for PHE 40 PHE 51 TYR 74 Processing NMR model 20 third (+) Hbond (N-C) 17 12 energy -0.76 abandoned third (+) Hbond (N-C) 69 63 energy -1.10 abandoned number of hydrogen bonds is 74 side chain atoms swapped for PHE 51 TYR 74 * NMR ensemble comprises 20 model structures * Program completed