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 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 132 side chain atoms swapped for PHE 45 PHE 52 PHE 73 PHE 133 PHE 140 PHE 161 Processing NMR model 2 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 130 side chain atoms swapped for PHE 52 PHE 140 Processing NMR model 3 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 128 Processing NMR model 4 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 126 Processing NMR model 5 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 132 Processing NMR model 6 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 128 side chain atoms swapped for PHE 52 PHE 140 Processing NMR model 7 chain break between 88(M 88 ) and 89(M 99 ) third (+) Hbond (N-C) 18 15 energy -0.56 abandoned third (+) Hbond (N-C) 106 103 energy -0.56 abandoned number of hydrogen bonds is 138 side chain atoms swapped for PHE 73 PHE 161 Processing NMR model 8 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 136 side chain atoms swapped for PHE 73 PHE 161 Processing NMR model 9 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 128 Processing NMR model 10 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 132 side chain atoms swapped for PHE 73 PHE 161 Processing NMR model 11 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 132 Processing NMR model 12 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 132 Processing NMR model 13 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 132 Processing NMR model 14 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 126 side chain atoms swapped for PHE 45 PHE 133 Processing NMR model 15 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 122 Processing NMR model 16 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 124 side chain atoms swapped for PHE 45 PHE 52 PHE 73 PHE 133 PHE 140 PHE 161 Processing NMR model 17 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 130 side chain atoms swapped for PHE 45 PHE 133 Processing NMR model 18 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 126 side chain atoms swapped for PHE 45 PHE 133 Processing NMR model 19 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 134 side chain atoms swapped for PHE 45 PHE 73 PHE 133 PHE 161 Processing NMR model 20 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 138 side chain atoms swapped for PHE 45 PHE 73 PHE 133 PHE 161 * NMR ensemble comprises 20 model structures * Program completed