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 124 side chain atoms swapped for PHE 4 PHE 52 PHE 92 PHE 140 Processing NMR model 2 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 138 side chain atoms swapped for PHE 4 PHE 52 PHE 73 PHE 92 PHE 140 PHE 161 Processing NMR model 3 chain break between 88(M 88 ) and 89(M 99 ) third (+) Hbond (N-C) 19 15 energy -0.66 abandoned third (+) Hbond (N-C) 107 103 energy -0.66 abandoned number of hydrogen bonds is 150 side chain atoms swapped for PHE 4 PHE 52 PHE 92 PHE 140 Processing NMR model 4 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 132 side chain atoms swapped for PHE 4 PHE 52 PHE 73 PHE 92 PHE 140 PHE 161 Processing NMR model 5 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 124 side chain atoms swapped for PHE 4 PHE 52 PHE 73 PHE 92 PHE 140 PHE 161 Processing NMR model 6 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 134 side chain atoms swapped for PHE 52 PHE 73 PHE 140 PHE 161 Processing NMR model 7 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 134 side chain atoms swapped for PHE 4 PHE 52 PHE 73 PHE 92 PHE 140 PHE 161 Processing NMR model 8 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 120 side chain atoms swapped for PHE 4 PHE 73 PHE 92 PHE 161 Processing NMR model 9 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 138 side chain atoms swapped for PHE 52 PHE 73 PHE 140 PHE 161 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 4 PHE 52 PHE 73 PHE 92 PHE 140 PHE 161 Processing NMR model 11 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 128 side chain atoms swapped for PHE 4 PHE 52 PHE 73 PHE 92 PHE 140 PHE 161 Processing NMR model 12 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 134 side chain atoms swapped for PHE 52 PHE 73 PHE 140 PHE 161 Processing NMR model 13 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 138 side chain atoms swapped for PHE 4 PHE 52 PHE 73 PHE 92 PHE 140 PHE 161 Processing NMR model 14 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 136 side chain atoms swapped for PHE 4 PHE 52 PHE 73 PHE 92 PHE 140 PHE 161 Processing NMR model 15 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 130 side chain atoms swapped for PHE 4 PHE 52 PHE 73 PHE 92 PHE 140 PHE 161 Processing NMR model 16 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 118 side chain atoms swapped for PHE 52 PHE 140 Processing NMR model 17 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 136 side chain atoms swapped for PHE 52 PHE 73 PHE 140 PHE 161 Processing NMR model 18 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 140 side chain atoms swapped for PHE 4 PHE 52 PHE 73 PHE 92 PHE 140 PHE 161 Processing NMR model 19 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 132 side chain atoms swapped for PHE 4 PHE 52 PHE 73 PHE 92 PHE 140 PHE 161 Processing NMR model 20 chain break between 88(M 88 ) and 89(M 99 ) number of hydrogen bonds is 136 side chain atoms swapped for PHE 4 PHE 52 PHE 92 PHE 140 * NMR ensemble comprises 20 model structures * Program completed