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 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 158 Processing NMR model 2 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 162 Processing NMR model 3 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 66 62 energy -0.84 abandoned third (+) Hbond (N-C) 174 170 energy -0.84 abandoned number of hydrogen bonds is 154 Processing NMR model 4 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 66 62 energy -0.53 abandoned third (+) Hbond (N-C) 174 170 energy -0.53 abandoned number of hydrogen bonds is 156 Processing NMR model 5 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 68 62 energy -0.55 abandoned third (+) Hbond (N-C) 176 170 energy -0.55 abandoned number of hydrogen bonds is 152 Processing NMR model 6 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 156 Processing NMR model 7 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 146 Processing NMR model 8 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 150 Processing NMR model 9 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 66 62 energy -0.50 abandoned third (+) Hbond (N-C) 174 170 energy -0.50 abandoned number of hydrogen bonds is 162 Processing NMR model 10 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 154 Processing NMR model 11 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 152 Processing NMR model 12 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 150 Processing NMR model 13 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 160 Processing NMR model 14 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 160 Processing NMR model 15 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 154 Processing NMR model 16 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 162 side chain atoms swapped for TYR 78 TYR 186 Processing NMR model 17 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 152 Processing NMR model 18 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 68 62 energy -0.52 abandoned third (+) Hbond (N-C) 176 170 energy -0.52 abandoned number of hydrogen bonds is 168 * NMR ensemble comprises 18 model structures * Program completed