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 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 97 95 energy -0.53 abandoned number of hydrogen bonds is 117 Processing NMR model 2 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.55 abandoned third (+) Hbond (N-C) 88 95 energy -0.69 abandoned third (+) Hbond (N-C) 121 117 energy -2.01 abandoned number of hydrogen bonds is 114 Processing NMR model 3 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 17 24 energy -0.56 abandoned third (+) Hbond (N-C) 97 95 energy -0.78 abandoned third (+) Hbond (N-C) 122 120 energy -0.62 abandoned number of hydrogen bonds is 122 Processing NMR model 4 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.56 abandoned third (+) Hbond (N-C) 50 46 energy -1.46 abandoned number of hydrogen bonds is 115 Processing NMR model 5 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.77 abandoned number of hydrogen bonds is 114 Processing NMR model 6 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.63 abandoned third (+) Hbond (N-C) 49 46 energy -1.37 abandoned third (+) Hbond (N-C) 51 49 energy -0.51 abandoned third (+) Hbond (N-C) 97 95 energy -0.66 abandoned third (+) Hbond (N-C) 119 117 energy -0.83 abandoned third (+) Hbond (N-C) 122 120 energy -0.64 abandoned number of hydrogen bonds is 117 Processing NMR model 7 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.60 abandoned third (+) Hbond (N-C) 97 95 energy -0.62 abandoned number of hydrogen bonds is 118 Processing NMR model 8 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.56 abandoned third (+) Hbond (N-C) 52 50 energy -0.51 abandoned third (+) Hbond (N-C) 97 95 energy -0.51 abandoned number of hydrogen bonds is 120 Processing NMR model 9 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.52 abandoned third (+) Hbond (N-C) 97 95 energy -0.54 abandoned number of hydrogen bonds is 116 side chain atoms swapped for PHE 18 Processing NMR model 10 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 51 49 energy -0.53 abandoned number of hydrogen bonds is 120 Processing NMR model 11 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.55 abandoned third (+) Hbond (N-C) 50 46 energy -1.44 abandoned third (+) Hbond (N-C) 51 49 energy -0.55 abandoned third (+) Hbond (N-C) 97 95 energy -0.54 abandoned number of hydrogen bonds is 127 Processing NMR model 12 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.54 abandoned third (+) Hbond (N-C) 97 95 energy -0.58 abandoned number of hydrogen bonds is 114 Processing NMR model 13 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.70 abandoned third (+) Hbond (N-C) 50 46 energy -0.89 abandoned third (+) Hbond (N-C) 51 49 energy -0.56 abandoned third (+) Hbond (N-C) 88 95 energy -0.76 abandoned number of hydrogen bonds is 113 Processing NMR model 14 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.55 abandoned third (+) Hbond (N-C) 48 46 energy -0.73 abandoned third (+) Hbond (N-C) 51 49 energy -0.50 abandoned number of hydrogen bonds is 118 Processing NMR model 15 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 97 95 energy -0.56 abandoned number of hydrogen bonds is 114 Processing NMR model 16 chain break between 71(M 71 ) and 72(M 82 ) number of hydrogen bonds is 124 Processing NMR model 17 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.76 abandoned third (+) Hbond (N-C) 119 117 energy -0.80 abandoned number of hydrogen bonds is 117 Processing NMR model 18 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.52 abandoned third (+) Hbond (N-C) 97 95 energy -0.68 abandoned number of hydrogen bonds is 111 Processing NMR model 19 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.58 abandoned third (+) Hbond (N-C) 51 49 energy -0.58 abandoned third (+) Hbond (N-C) 88 95 energy -0.55 abandoned third (+) Hbond (N-C) 122 120 energy -0.68 abandoned number of hydrogen bonds is 125 Processing NMR model 20 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.61 abandoned number of hydrogen bonds is 113 * NMR ensemble comprises 20 model structures * Program completed