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 115 side chain atoms swapped for PHE 6 TYR 11 TYR 13 PHE 88 TYR 139 TYR 180 Processing NMR model 2 number of hydrogen bonds is 124 side chain atoms swapped for TYR 11 PHE 88 TYR 114 PHE 132 TYR 180 Processing NMR model 3 third (+) Hbond (N-C) 22 18 energy -0.51 abandoned number of hydrogen bonds is 124 side chain atoms swapped for PHE 20 PHE 102 PHE 132 TYR 139 TYR 180 Processing NMR model 4 number of hydrogen bonds is 135 side chain atoms swapped for PHE 6 TYR 11 TYR 13 PHE 88 TYR 114 TYR 139 TYR 180 Processing NMR model 5 number of hydrogen bonds is 124 side chain atoms swapped for TYR 11 TYR 13 PHE 20 PHE 46 TYR 180 Processing NMR model 6 number of hydrogen bonds is 132 side chain atoms swapped for TYR 11 TYR 13 PHE 20 PHE 88 PHE 132 TYR 180 Processing NMR model 7 number of hydrogen bonds is 124 side chain atoms swapped for PHE 6 TYR 11 TYR 13 TYR 52 TYR 114 PHE 132 Processing NMR model 8 number of hydrogen bonds is 116 side chain atoms swapped for PHE 6 PHE 20 PHE 88 TYR 180 Processing NMR model 9 number of hydrogen bonds is 128 side chain atoms swapped for PHE 88 TYR 114 PHE 132 TYR 180 Processing NMR model 10 number of hydrogen bonds is 130 side chain atoms swapped for PHE 6 PHE 132 TYR 139 TYR 180 Processing NMR model 11 number of hydrogen bonds is 110 side chain atoms swapped for PHE 6 TYR 11 PHE 20 PHE 88 PHE 102 Processing NMR model 12 number of hydrogen bonds is 113 side chain atoms swapped for TYR 11 TYR 13 PHE 127 GLU 130 PHE 132 Processing NMR model 13 third (+) Hbond (N-C) 34 32 energy -0.51 abandoned number of hydrogen bonds is 118 side chain atoms swapped for PHE 6 PHE 20 PHE 88 PHE 132 TYR 139 Processing NMR model 14 number of hydrogen bonds is 124 side chain atoms swapped for PHE 88 PHE 132 TYR 139 TYR 180 Processing NMR model 15 number of hydrogen bonds is 131 side chain atoms swapped for PHE 6 TYR 11 PHE 88 PHE 132 TYR 139 TYR 180 Processing NMR model 16 number of hydrogen bonds is 136 side chain atoms swapped for PHE 20 PHE 88 PHE 132 TYR 180 Processing NMR model 17 number of hydrogen bonds is 140 side chain atoms swapped for PHE 6 TYR 11 TYR 13 PHE 20 TYR 52 PHE 132 Processing NMR model 18 third (+) Hbond (N-C) 200 196 energy -0.55 abandoned number of hydrogen bonds is 136 side chain atoms swapped for TYR 11 TYR 13 PHE 20 PHE 132 TYR 139 TYR 180 Processing NMR model 19 third (+) Hbond (N-C) 148 143 energy -0.63 abandoned number of hydrogen bonds is 131 side chain atoms swapped for PHE 88 TYR 114 PHE 132 Processing NMR model 20 number of hydrogen bonds is 117 side chain atoms swapped for TYR 11 TYR 13 PHE 46 TYR 139 * NMR ensemble comprises 20 model structures * Program completed