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) 82 77 energy -0.54 abandoned number of hydrogen bonds is 84 side chain atoms swapped for PHE 9 PHE 24 PHE 29 TYR 34 TYR 47 TYR 70 TYR 99 TYR 113 Processing NMR model 2 number of hydrogen bonds is 75 side chain atoms swapped for PHE 22 PHE 24 PHE 29 TYR 46 TYR 57 PHE 68 PHE 75 TYR 99 TYR 113 Processing NMR model 3 number of hydrogen bonds is 85 side chain atoms swapped for PHE 29 TYR 34 TYR 47 PHE 68 TYR 70 PHE 75 TYR 99 PHE 108 Processing NMR model 4 number of hydrogen bonds is 72 side chain atoms swapped for PHE 9 PHE 22 PHE 29 TYR 47 TYR 57 TYR 70 TYR 99 TYR 100 PHE 108 TYR 113 Processing NMR model 5 number of hydrogen bonds is 75 side chain atoms swapped for PHE 9 PHE 29 TYR 47 TYR 99 TYR 100 TYR 113 Processing NMR model 6 number of hydrogen bonds is 82 side chain atoms swapped for PHE 29 TYR 34 TYR 47 TYR 57 PHE 68 TYR 70 TYR 100 TYR 113 Processing NMR model 7 number of hydrogen bonds is 80 side chain atoms swapped for PHE 22 PHE 24 PHE 29 TYR 57 TYR 70 TYR 99 TYR 113 Processing NMR model 8 number of hydrogen bonds is 78 side chain atoms swapped for PHE 22 PHE 24 PHE 29 TYR 34 TYR 47 TYR 70 TYR 113 Processing NMR model 9 number of hydrogen bonds is 73 side chain atoms swapped for PHE 22 PHE 24 PHE 29 TYR 34 TYR 57 TYR 70 TYR 100 PHE 108 TYR 113 Processing NMR model 10 number of hydrogen bonds is 81 side chain atoms swapped for PHE 22 PHE 29 TYR 43 TYR 46 TYR 57 PHE 68 TYR 70 TYR 99 TYR 113 Processing NMR model 11 third (+) Hbond (N-C) 67 87 energy -0.51 abandoned number of hydrogen bonds is 76 side chain atoms swapped for PHE 29 TYR 47 PHE 68 TYR 70 TYR 99 PHE 108 TYR 113 Processing NMR model 12 third (+) Hbond (N-C) 62 60 energy -0.57 abandoned number of hydrogen bonds is 81 side chain atoms swapped for PHE 22 PHE 29 TYR 47 PHE 68 TYR 70 Processing NMR model 13 number of hydrogen bonds is 77 side chain atoms swapped for PHE 22 TYR 46 TYR 99 TYR 100 TYR 113 Processing NMR model 14 number of hydrogen bonds is 84 side chain atoms swapped for PHE 22 PHE 29 TYR 57 PHE 68 TYR 70 TYR 100 TYR 113 Processing NMR model 15 third (+) Hbond (N-C) 60 57 energy -0.97 abandoned number of hydrogen bonds is 82 side chain atoms swapped for PHE 22 PHE 24 PHE 29 TYR 34 TYR 46 TYR 57 TYR 70 TYR 100 PHE 108 TYR 113 Processing NMR model 16 number of hydrogen bonds is 79 side chain atoms swapped for PHE 22 PHE 24 PHE 29 TYR 47 TYR 70 TYR 99 Processing NMR model 17 number of hydrogen bonds is 79 side chain atoms swapped for PHE 22 PHE 29 TYR 34 TYR 47 PHE 68 TYR 99 TYR 100 TYR 113 Processing NMR model 18 number of hydrogen bonds is 79 side chain atoms swapped for PHE 24 TYR 57 TYR 70 TYR 99 PHE 108 TYR 113 Processing NMR model 19 number of hydrogen bonds is 81 side chain atoms swapped for PHE 22 PHE 24 PHE 29 TYR 47 TYR 99 TYR 100 TYR 113 Processing NMR model 20 number of hydrogen bonds is 87 side chain atoms swapped for PHE 22 PHE 29 TYR 34 TYR 43 TYR 47 TYR 57 PHE 68 TYR 99 TYR 113 * NMR ensemble comprises 20 model structures * Program completed