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) 55 112 energy -0.55 abandoned number of hydrogen bonds is 100 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 TYR 113 PHE 125 Processing NMR model 2 number of hydrogen bonds is 100 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 68 PHE 122 PHE 125 Processing NMR model 3 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 Processing NMR model 4 number of hydrogen bonds is 98 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 PHE 68 PHE 122 PHE 125 Processing NMR model 5 number of hydrogen bonds is 101 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 TYR 67 PHE 68 Processing NMR model 6 number of hydrogen bonds is 103 side chain atoms swapped for PHE 38 PHE 49 PHE 53 PHE 68 PHE 122 PHE 125 Processing NMR model 7 third (+) Hbond (N-C) 34 29 energy -0.51 abandoned third (+) Hbond (N-C) 73 71 energy -0.51 abandoned number of hydrogen bonds is 100 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 PHE 68 TYR 113 PHE 122 PHE 125 Processing NMR model 8 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 Processing NMR model 9 number of hydrogen bonds is 102 side chain atoms swapped for PHE 38 PHE 45 TYR 67 PHE 68 PHE 85 PHE 122 PHE 125 Processing NMR model 10 third (+) Hbond (N-C) 73 71 energy -0.52 abandoned number of hydrogen bonds is 105 side chain atoms swapped for PHE 38 PHE 45 PHE 49 TYR 67 PHE 68 PHE 122 PHE 125 Processing NMR model 11 third (+) Hbond (N-C) 33 29 energy -0.86 abandoned third (+) Hbond (N-C) 73 71 energy -0.51 abandoned third (+) Hbond (N-C) 70 68 energy -0.50 abandoned number of hydrogen bonds is 101 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 PHE 68 PHE 122 PHE 125 Processing NMR model 12 number of hydrogen bonds is 101 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 PHE 68 PHE 122 PHE 125 Processing NMR model 13 third (+) Hbond (N-C) 32 29 energy -0.99 abandoned number of hydrogen bonds is 95 side chain atoms swapped for PHE 45 PHE 49 PHE 53 PHE 68 TYR 113 PHE 122 PHE 125 Processing NMR model 14 third (+) Hbond (N-C) 73 71 energy -0.50 abandoned number of hydrogen bonds is 102 side chain atoms swapped for PHE 38 PHE 45 PHE 49 TYR 67 PHE 68 PHE 85 PHE 125 Processing NMR model 15 number of hydrogen bonds is 100 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 TYR 67 PHE 85 PHE 122 PHE 125 Processing NMR model 16 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 17 third (+) Hbond (N-C) 34 29 energy -0.67 abandoned third (+) Hbond (N-C) 73 71 energy -0.51 abandoned number of hydrogen bonds is 101 side chain atoms swapped for PHE 38 PHE 45 PHE 49 PHE 53 PHE 68 PHE 122 PHE 125 Processing NMR model 18 number of hydrogen bonds is 106 side chain atoms swapped for PHE 38 PHE 45 PHE 53 TYR 67 PHE 68 PHE 125 * NMR ensemble comprises 18 model structures * Program completed