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 ) number of hydrogen bonds is 116 side chain atoms swapped for PHE 9 PHE 41 PHE 91 PHE 123 Processing NMR model 2 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 92 side chain atoms swapped for PHE 7 PHE 34 PHE 41 PHE 71 PHE 89 PHE 116 PHE 123 PHE 153 Processing NMR model 3 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 96 side chain atoms swapped for PHE 7 PHE 34 PHE 41 PHE 71 PHE 89 PHE 116 PHE 123 PHE 153 Processing NMR model 4 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 118 side chain atoms swapped for PHE 7 PHE 41 PHE 89 PHE 123 Processing NMR model 5 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 75 71 energy -0.65 abandoned third (+) Hbond (N-C) 157 153 energy -0.65 abandoned number of hydrogen bonds is 104 side chain atoms swapped for PHE 7 PHE 89 Processing NMR model 6 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 102 side chain atoms swapped for PHE 7 PHE 41 ASP 42 PHE 89 PHE 123 ASP 124 Processing NMR model 7 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 76 71 energy -0.66 abandoned third (+) Hbond (N-C) 158 153 energy -0.66 abandoned number of hydrogen bonds is 104 side chain atoms swapped for PHE 41 PHE 123 Processing NMR model 8 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 102 side chain atoms swapped for PHE 9 PHE 34 PHE 41 PHE 91 PHE 116 PHE 123 Processing NMR model 9 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 110 side chain atoms swapped for PHE 7 PHE 34 PHE 41 PHE 89 PHE 116 PHE 123 Processing NMR model 10 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 106 side chain atoms swapped for PHE 7 PHE 9 PHE 34 PHE 89 PHE 91 PHE 116 Processing NMR model 11 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 118 side chain atoms swapped for PHE 7 PHE 41 PHE 89 PHE 123 Processing NMR model 12 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 23 21 energy -0.65 abandoned third (+) Hbond (N-C) 105 103 energy -0.65 abandoned number of hydrogen bonds is 106 side chain atoms swapped for PHE 7 PHE 9 PHE 41 PHE 89 PHE 91 PHE 123 Processing NMR model 13 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 104 side chain atoms swapped for PHE 9 PHE 41 PHE 71 PHE 91 PHE 123 PHE 153 Processing NMR model 14 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 100 side chain atoms swapped for PHE 9 PHE 34 PHE 41 PHE 71 PHE 91 PHE 116 PHE 123 PHE 153 Processing NMR model 15 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 108 side chain atoms swapped for PHE 7 PHE 41 PHE 89 PHE 123 Processing NMR model 16 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 92 side chain atoms swapped for PHE 41 PHE 123 Processing NMR model 17 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 110 side chain atoms swapped for PHE 9 PHE 34 PHE 41 PHE 91 PHE 116 PHE 123 Processing NMR model 18 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 106 side chain atoms swapped for PHE 7 PHE 9 PHE 34 PHE 41 PHE 89 PHE 91 PHE 116 PHE 123 Processing NMR model 19 chain break between 82(M 82 ) and 83(M 93 ) number of hydrogen bonds is 90 side chain atoms swapped for PHE 7 PHE 34 PHE 41 PHE 89 PHE 116 PHE 123 Processing NMR model 20 chain break between 82(M 82 ) and 83(M 93 ) third (+) Hbond (N-C) 24 21 energy -0.77 abandoned third (+) Hbond (N-C) 106 103 energy -0.77 abandoned number of hydrogen bonds is 108 side chain atoms swapped for PHE 9 PHE 34 PHE 41 ASP 42 PHE 91 PHE 116 PHE 123 ASP 124 * NMR ensemble comprises 20 model structures * Program completed