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) 50 46 energy -1.34 abandoned number of hydrogen bonds is 100 side chain atoms swapped for PHE 3 PHE 7 PHE 35 PHE 58 PHE 69 PHE 75 Processing NMR model 2 number of hydrogen bonds is 109 side chain atoms swapped for PHE 3 PHE 7 TYR 61 PHE 75 TYR 135 Processing NMR model 3 third (+) Hbond (N-C) 47 43 energy -0.50 abandoned number of hydrogen bonds is 100 side chain atoms swapped for PHE 7 PHE 58 TYR 61 PHE 75 TYR 132 TYR 135 Processing NMR model 4 number of hydrogen bonds is 96 side chain atoms swapped for PHE 73 PHE 75 TYR 113 TYR 132 Processing NMR model 5 third (+) Hbond (N-C) 155 127 energy -0.53 abandoned number of hydrogen bonds is 109 side chain atoms swapped for PHE 3 PHE 7 PHE 58 PHE 75 TYR 102 TYR 132 TYR 135 Processing NMR model 6 number of hydrogen bonds is 107 side chain atoms swapped for TYR 113 PHE 125 TYR 132 Processing NMR model 7 third (+) Hbond (N-C) 149 147 energy -0.57 abandoned number of hydrogen bonds is 92 side chain atoms swapped for PHE 3 PHE 35 PHE 58 TYR 61 PHE 69 TYR 106 Processing NMR model 8 third (+) Hbond (N-C) 49 46 energy -0.87 abandoned third (+) Hbond (N-C) 129 127 energy -1.68 abandoned number of hydrogen bonds is 100 side chain atoms swapped for PHE 7 TYR 61 PHE 75 Processing NMR model 9 number of hydrogen bonds is 112 side chain atoms swapped for PHE 7 PHE 73 TYR 102 TYR 135 Processing NMR model 10 number of hydrogen bonds is 106 side chain atoms swapped for PHE 3 PHE 7 PHE 58 PHE 62 PHE 69 PHE 73 PHE 75 TYR 113 PHE 125 TYR 132 TYR 135 Processing NMR model 11 third (+) Hbond (N-C) 43 40 energy -0.69 abandoned third (+) Hbond (N-C) 49 46 energy -1.19 abandoned number of hydrogen bonds is 112 side chain atoms swapped for PHE 3 PHE 7 PHE 58 PHE 62 PHE 73 PHE 75 PHE 125 TYR 135 Processing NMR model 12 third (+) Hbond (N-C) 46 43 energy -0.80 abandoned number of hydrogen bonds is 114 side chain atoms swapped for PHE 58 TYR 61 PHE 62 PHE 73 TYR 102 Processing NMR model 13 number of hydrogen bonds is 103 side chain atoms swapped for PHE 7 PHE 58 PHE 69 PHE 75 TYR 102 TYR 106 PHE 125 Processing NMR model 14 third (+) Hbond (N-C) 49 46 energy -1.01 abandoned number of hydrogen bonds is 102 side chain atoms swapped for PHE 3 PHE 7 PHE 58 TYR 61 PHE 75 PHE 125 TYR 132 Processing NMR model 15 number of hydrogen bonds is 103 side chain atoms swapped for PHE 3 PHE 7 TYR 61 PHE 62 PHE 69 PHE 75 PHE 125 Processing NMR model 16 third (+) Hbond (N-C) 49 46 energy -0.57 abandoned number of hydrogen bonds is 107 side chain atoms swapped for PHE 3 PHE 7 PHE 58 TYR 61 PHE 62 TYR 113 PHE 125 TYR 132 Processing NMR model 17 third (+) Hbond (N-C) 123 120 energy -0.56 abandoned number of hydrogen bonds is 102 side chain atoms swapped for PHE 7 PHE 58 TYR 61 PHE 69 PHE 73 PHE 75 TYR 102 PHE 125 TYR 132 Processing NMR model 18 number of hydrogen bonds is 106 side chain atoms swapped for TYR 39 PHE 58 PHE 69 PHE 73 PHE 75 TYR 132 Processing NMR model 19 number of hydrogen bonds is 98 side chain atoms swapped for PHE 7 PHE 58 TYR 61 PHE 75 TYR 135 Processing NMR model 20 number of hydrogen bonds is 96 side chain atoms swapped for PHE 3 PHE 7 PHE 69 PHE 75 TYR 132 TYR 135 * NMR ensemble comprises 20 model structures * Program completed