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 100 side chain atoms swapped for PHE 38 PHE 49 PHE 53 PHE 68 PHE 122 PHE 125 Processing NMR model 2 number of hydrogen bonds is 100 side chain atoms swapped for PHE 45 PHE 49 PHE 53 PHE 68 PHE 122 PHE 125 Processing NMR model 3 number of hydrogen bonds is 108 side chain atoms swapped for PHE 38 PHE 45 PHE 53 TYR 67 PHE 68 PHE 85 PHE 122 PHE 125 Processing NMR model 4 third (+) Hbond (N-C) 34 29 energy -0.52 abandoned number of hydrogen bonds is 98 side chain atoms swapped for PHE 45 PHE 49 PHE 53 TYR 67 PHE 85 TYR 113 PHE 122 PHE 125 Processing NMR model 5 third (+) Hbond (N-C) 73 71 energy -0.52 abandoned number of hydrogen bonds is 98 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 PHE 125 Processing NMR model 6 number of hydrogen bonds is 96 side chain atoms swapped for PHE 45 PHE 49 PHE 53 PHE 68 PHE 122 PHE 125 Processing NMR model 7 number of hydrogen bonds is 107 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 PHE 68 PHE 122 PHE 125 Processing NMR model 8 number of hydrogen bonds is 98 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 PHE 68 PHE 85 PHE 122 PHE 125 Processing NMR model 9 number of hydrogen bonds is 103 side chain atoms swapped for PHE 38 PHE 45 PHE 53 TYR 67 PHE 85 PHE 125 Processing NMR model 10 number of hydrogen bonds is 95 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 PHE 68 PHE 122 PHE 125 Processing NMR model 11 third (+) Hbond (N-C) 34 29 energy -0.60 abandoned number of hydrogen bonds is 99 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 PHE 68 PHE 85 PHE 122 PHE 125 Processing NMR model 12 third (+) Hbond (N-C) 34 29 energy -0.60 abandoned number of hydrogen bonds is 98 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 TYR 67 PHE 68 PHE 122 PHE 125 Processing NMR model 13 number of hydrogen bonds is 98 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 68 TYR 113 PHE 122 PHE 125 Processing NMR model 14 third (+) Hbond (N-C) 70 68 energy -0.52 abandoned number of hydrogen bonds is 102 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 PHE 68 PHE 122 PHE 125 Processing NMR model 15 third (+) Hbond (N-C) 34 29 energy -0.57 abandoned number of hydrogen bonds is 99 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 TYR 67 PHE 68 PHE 122 PHE 125 Processing NMR model 16 third (+) Hbond (N-C) 34 29 energy -0.51 abandoned third (+) Hbond (N-C) 73 71 energy -0.56 abandoned number of hydrogen bonds is 107 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 TYR 67 PHE 68 TYR 113 PHE 122 PHE 125 Processing NMR model 17 third (+) Hbond (N-C) 73 71 energy -0.52 abandoned number of hydrogen bonds is 95 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 TYR 67 PHE 68 PHE 122 PHE 125 Processing NMR model 18 third (+) Hbond (N-C) 34 29 energy -0.52 abandoned number of hydrogen bonds is 106 side chain atoms swapped for PHE 45 PHE 49 PHE 53 TYR 67 PHE 68 PHE 122 PHE 125 Processing NMR model 19 third (+) Hbond (N-C) 34 29 energy -0.53 abandoned third (+) Hbond (N-C) 55 112 energy -0.53 abandoned number of hydrogen bonds is 101 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 TYR 113 PHE 125 Processing NMR model 20 third (+) Hbond (N-C) 34 29 energy -0.81 abandoned third (+) Hbond (N-C) 73 71 energy -0.51 abandoned number of hydrogen bonds is 99 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 PHE 68 PHE 122 PHE 125 * NMR ensemble comprises 20 model structures * Program completed