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 ) number of hydrogen bonds is 108 side chain atoms swapped for PHE 18 PHE 89 Processing NMR model 2 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.77 abandoned third (+) Hbond (N-C) 97 95 energy -0.77 abandoned number of hydrogen bonds is 115 Processing NMR model 3 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 48 46 energy -0.62 abandoned third (+) Hbond (N-C) 54 52 energy -0.51 abandoned third (+) Hbond (N-C) 119 117 energy -0.62 abandoned third (+) Hbond (N-C) 125 123 energy -0.51 abandoned number of hydrogen bonds is 120 Processing NMR model 4 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.79 abandoned third (+) Hbond (N-C) 97 95 energy -0.79 abandoned number of hydrogen bonds is 116 side chain atoms swapped for PHE 18 TYR 62 PHE 89 TYR 133 Processing NMR model 5 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 17 24 energy -0.88 abandoned third (+) Hbond (N-C) 88 95 energy -0.88 abandoned number of hydrogen bonds is 104 side chain atoms swapped for TYR 62 TYR 133 Processing NMR model 6 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.61 abandoned third (+) Hbond (N-C) 97 95 energy -0.61 abandoned number of hydrogen bonds is 106 side chain atoms swapped for TYR 62 TYR 133 Processing NMR model 7 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.85 abandoned third (+) Hbond (N-C) 51 49 energy -0.69 abandoned third (+) Hbond (N-C) 97 95 energy -0.85 abandoned third (+) Hbond (N-C) 122 120 energy -0.70 abandoned number of hydrogen bonds is 110 side chain atoms swapped for TYR 62 TYR 133 Processing NMR model 8 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.73 abandoned third (+) Hbond (N-C) 97 95 energy -0.73 abandoned number of hydrogen bonds is 110 side chain atoms swapped for PHE 18 TYR 62 PHE 89 TYR 133 Processing NMR model 9 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.55 abandoned third (+) Hbond (N-C) 97 95 energy -0.55 abandoned number of hydrogen bonds is 116 Processing NMR model 10 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 65 129 energy -0.55 abandoned third (+) Hbond (N-C) 136 58 energy -0.55 abandoned number of hydrogen bonds is 116 Processing NMR model 11 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 17 24 energy -0.71 abandoned third (+) Hbond (N-C) 88 95 energy -0.72 abandoned number of hydrogen bonds is 106 side chain atoms swapped for PHE 18 PHE 89 Processing NMR model 12 chain break between 71(M 71 ) and 72(M 82 ) number of hydrogen bonds is 118 Processing NMR model 13 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.80 abandoned third (+) Hbond (N-C) 49 46 energy -0.85 abandoned third (+) Hbond (N-C) 97 95 energy -0.80 abandoned third (+) Hbond (N-C) 120 117 energy -0.85 abandoned number of hydrogen bonds is 126 side chain atoms swapped for TYR 62 TYR 133 Processing NMR model 14 chain break between 71(M 71 ) and 72(M 82 ) number of hydrogen bonds is 106 side chain atoms swapped for TYR 62 TYR 133 Processing NMR model 15 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 -0.54 abandoned number of hydrogen bonds is 128 Processing NMR model 16 chain break between 71(M 71 ) and 72(M 82 ) number of hydrogen bonds is 124 side chain atoms swapped for TYR 62 TYR 133 Processing NMR model 17 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 17 24 energy -0.79 abandoned third (+) Hbond (N-C) 88 95 energy -0.79 abandoned number of hydrogen bonds is 110 Processing NMR model 18 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.68 abandoned third (+) Hbond (N-C) 97 95 energy -0.68 abandoned number of hydrogen bonds is 107 Processing NMR model 19 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 26 24 energy -0.87 abandoned third (+) Hbond (N-C) 97 95 energy -0.87 abandoned number of hydrogen bonds is 110 Processing NMR model 20 chain break between 71(M 71 ) and 72(M 82 ) third (+) Hbond (N-C) 48 46 energy -0.61 abandoned third (+) Hbond (N-C) 119 117 energy -0.61 abandoned number of hydrogen bonds is 115 side chain atoms swapped for TYR 62 TYR 133 * NMR ensemble comprises 20 model structures * Program completed