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 ) third (+) Hbond (N-C) 68 62 energy -0.77 abandoned third (+) Hbond (N-C) 176 170 energy -0.56 abandoned number of hydrogen bonds is 169 Processing NMR model 2 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 176 170 energy -0.67 abandoned number of hydrogen bonds is 159 Processing NMR model 3 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 68 62 energy -0.74 abandoned number of hydrogen bonds is 161 Processing NMR model 4 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 158 Processing NMR model 5 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 176 170 energy -0.66 abandoned number of hydrogen bonds is 163 side chain atoms swapped for ASP 121 Processing NMR model 6 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 68 62 energy -0.54 abandoned third (+) Hbond (N-C) 176 170 energy -0.69 abandoned number of hydrogen bonds is 159 Processing NMR model 7 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 66 62 energy -0.63 abandoned number of hydrogen bonds is 162 Processing NMR model 8 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 66 62 energy -0.64 abandoned third (+) Hbond (N-C) 174 170 energy -0.60 abandoned number of hydrogen bonds is 162 Processing NMR model 9 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 68 62 energy -0.66 abandoned number of hydrogen bonds is 166 side chain atoms swapped for ASP 85 Processing NMR model 10 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 68 62 energy -0.68 abandoned third (+) Hbond (N-C) 174 170 energy -0.53 abandoned number of hydrogen bonds is 165 Processing NMR model 11 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 66 62 energy -0.86 abandoned third (+) Hbond (N-C) 174 170 energy -0.53 abandoned number of hydrogen bonds is 166 Processing NMR model 12 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 174 170 energy -0.63 abandoned number of hydrogen bonds is 158 Processing NMR model 13 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 66 62 energy -0.64 abandoned third (+) Hbond (N-C) 176 170 energy -0.87 abandoned number of hydrogen bonds is 168 Processing NMR model 14 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 176 170 energy -0.72 abandoned number of hydrogen bonds is 166 Processing NMR model 15 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 165 Processing NMR model 16 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 66 62 energy -0.74 abandoned third (+) Hbond (N-C) 174 170 energy -0.72 abandoned number of hydrogen bonds is 154 Processing NMR model 17 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 68 62 energy -0.64 abandoned third (+) Hbond (N-C) 107 104 energy -0.67 abandoned third (+) Hbond (N-C) 174 170 energy -0.50 abandoned number of hydrogen bonds is 168 Processing NMR model 18 chain break between 108(M 108 ) and 109(M 119 ) number of hydrogen bonds is 156 Processing NMR model 19 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 176 170 energy -0.75 abandoned number of hydrogen bonds is 162 Processing NMR model 20 chain break between 108(M 108 ) and 109(M 119 ) third (+) Hbond (N-C) 68 62 energy -0.61 abandoned third (+) Hbond (N-C) 176 170 energy -0.84 abandoned number of hydrogen bonds is 164 * NMR ensemble comprises 20 model structures * Program completed