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 third (+) Hbond (N-C) 110 106 energy -0.66 abandoned third (+) Hbond (N-C) 113 104 energy -0.67 abandoned number of hydrogen bonds is 73 side chain atoms swapped for TYR 57 PHE 119 Processing NMR model 2 number of hydrogen bonds is 76 side chain atoms swapped for PHE 26 TYR 61 Processing NMR model 3 number of hydrogen bonds is 57 side chain atoms swapped for PHE 26 TYR 61 PHE 119 Processing NMR model 4 number of hydrogen bonds is 66 side chain atoms swapped for PHE 26 TYR 61 PHE 119 Processing NMR model 5 third (+) Hbond (N-C) 110 106 energy -0.64 abandoned number of hydrogen bonds is 77 side chain atoms swapped for TYR 57 Processing NMR model 6 number of hydrogen bonds is 72 Processing NMR model 7 number of hydrogen bonds is 67 side chain atoms swapped for PHE 26 TYR 57 Processing NMR model 8 number of hydrogen bonds is 72 side chain atoms swapped for PHE 119 Processing NMR model 9 number of hydrogen bonds is 77 side chain atoms swapped for PHE 26 TYR 57 TYR 61 Processing NMR model 10 number of hydrogen bonds is 62 side chain atoms swapped for PHE 26 TYR 61 Processing NMR model 11 number of hydrogen bonds is 73 Processing NMR model 12 number of hydrogen bonds is 69 Processing NMR model 13 number of hydrogen bonds is 59 side chain atoms swapped for PHE 26 TYR 61 Processing NMR model 14 number of hydrogen bonds is 69 side chain atoms swapped for PHE 119 Processing NMR model 15 number of hydrogen bonds is 71 side chain atoms swapped for PHE 26 PHE 119 Processing NMR model 16 number of hydrogen bonds is 72 side chain atoms swapped for TYR 57 PHE 119 Processing NMR model 17 number of hydrogen bonds is 66 side chain atoms swapped for PHE 119 Processing NMR model 18 number of hydrogen bonds is 65 side chain atoms swapped for TYR 61 Processing NMR model 19 third (+) Hbond (N-C) 16 14 energy -0.54 abandoned number of hydrogen bonds is 71 side chain atoms swapped for PHE 26 TYR 61 Processing NMR model 20 number of hydrogen bonds is 68 side chain atoms swapped for PHE 26 * NMR ensemble comprises 20 model structures * Program completed