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 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 122 Processing NMR model 2 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 120 Processing NMR model 3 chain break between 80(M 80 ) and 81(M 91 ) third (+) Hbond (N-C) 47 44 energy -0.67 abandoned third (+) Hbond (N-C) 107 103 energy -0.77 abandoned number of hydrogen bonds is 124 Processing NMR model 4 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 121 Processing NMR model 5 chain break between 80(M 80 ) and 81(M 91 ) third (+) Hbond (N-C) 107 103 energy -0.57 abandoned number of hydrogen bonds is 128 Processing NMR model 6 chain break between 80(M 80 ) and 81(M 91 ) third (+) Hbond (N-C) 47 44 energy -0.51 abandoned third (+) Hbond (N-C) 129 124 energy -0.60 abandoned number of hydrogen bonds is 123 Processing NMR model 7 chain break between 80(M 80 ) and 81(M 91 ) third (+) Hbond (N-C) 49 44 energy -0.65 abandoned number of hydrogen bonds is 121 Processing NMR model 8 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 116 Processing NMR model 9 chain break between 80(M 80 ) and 81(M 91 ) third (+) Hbond (N-C) 27 23 energy -0.69 abandoned number of hydrogen bonds is 118 Processing NMR model 10 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 122 Processing NMR model 11 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 119 Processing NMR model 12 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 125 Processing NMR model 13 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 122 Processing NMR model 14 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 118 Processing NMR model 15 chain break between 80(M 80 ) and 81(M 91 ) third (+) Hbond (N-C) 26 23 energy -0.70 abandoned number of hydrogen bonds is 124 side chain atoms swapped for GLU 104 Processing NMR model 16 chain break between 80(M 80 ) and 81(M 91 ) third (+) Hbond (N-C) 107 103 energy -0.89 abandoned number of hydrogen bonds is 118 Processing NMR model 17 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 119 Processing NMR model 18 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 124 Processing NMR model 19 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 115 Processing NMR model 20 chain break between 80(M 80 ) and 81(M 91 ) third (+) Hbond (N-C) 47 44 energy -0.75 abandoned third (+) Hbond (N-C) 106 103 energy -0.50 abandoned number of hydrogen bonds is 123 * NMR ensemble comprises 20 model structures * Program completed