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 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 33 31 energy -0.51 abandoned number of hydrogen bonds is 118 Processing NMR model 2 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 105 103 energy -0.98 abandoned number of hydrogen bonds is 114 Processing NMR model 3 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 109 Processing NMR model 4 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 74 71 energy -1.15 abandoned third (+) Hbond (N-C) 156 153 energy -1.37 abandoned number of hydrogen bonds is 119 Processing NMR model 5 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 110 Processing NMR model 6 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 75 71 energy -0.66 abandoned number of hydrogen bonds is 118 Processing NMR model 7 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 33 31 energy -0.53 abandoned third (+) Hbond (N-C) 157 153 energy -1.07 abandoned number of hydrogen bonds is 111 Processing NMR model 8 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 118 Processing NMR model 9 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 158 153 energy -0.68 abandoned number of hydrogen bonds is 117 Processing NMR model 10 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 115 113 energy -0.55 abandoned third (+) Hbond (N-C) 158 153 energy -1.40 abandoned number of hydrogen bonds is 115 Processing NMR model 11 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 23 21 energy -1.05 abandoned third (+) Hbond (N-C) 33 31 energy -0.57 abandoned third (+) Hbond (N-C) 115 113 energy -0.55 abandoned number of hydrogen bonds is 124 Processing NMR model 12 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 107 103 energy -1.65 abandoned third (+) Hbond (N-C) 115 113 energy -0.51 abandoned number of hydrogen bonds is 113 Processing NMR model 13 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 112 Processing NMR model 14 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 116 Processing NMR model 15 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 109 Processing NMR model 16 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 109 Processing NMR model 17 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 115 Processing NMR model 18 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 115 113 energy -0.57 abandoned number of hydrogen bonds is 114 Processing NMR model 19 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 111 Processing NMR model 20 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 75 71 energy -1.08 abandoned number of hydrogen bonds is 125 side chain atoms swapped for GLU 20 * NMR ensemble comprises 20 model structures * Program completed