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 106 Processing NMR model 2 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 108 side chain atoms swapped for TYR 33 TYR 63 TYR 113 TYR 143 Processing NMR model 3 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 104 side chain atoms swapped for TYR 33 TYR 34 TYR 113 TYR 114 Processing NMR model 4 chain break between 80(M 80 ) and 81(M 91 ) third (+) Hbond (N-C) 45 40 energy -0.63 abandoned third (+) Hbond (N-C) 125 120 energy -0.63 abandoned number of hydrogen bonds is 106 side chain atoms swapped for TYR 33 TYR 113 Processing NMR model 5 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 104 side chain atoms swapped for PHE 5 TYR 63 PHE 85 TYR 143 Processing NMR model 6 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 100 side chain atoms swapped for TYR 33 TYR 63 TYR 113 TYR 143 Processing NMR model 7 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 108 side chain atoms swapped for TYR 33 TYR 34 TYR 113 TYR 114 Processing NMR model 8 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 102 side chain atoms swapped for TYR 63 TYR 143 Processing NMR model 9 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 106 side chain atoms swapped for TYR 34 TYR 114 Processing NMR model 10 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 112 side chain atoms swapped for PHE 5 TYR 33 TYR 34 TYR 63 PHE 85 TYR 113 TYR 114 TYR 143 Processing NMR model 11 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 108 side chain atoms swapped for PHE 5 TYR 34 PHE 85 TYR 114 Processing NMR model 12 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 106 side chain atoms swapped for PHE 5 TYR 33 PHE 85 TYR 113 Processing NMR model 13 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 108 side chain atoms swapped for TYR 33 TYR 113 Processing NMR model 14 chain break between 80(M 80 ) and 81(M 91 ) third (+) Hbond (N-C) 80 76 energy -0.65 abandoned third (+) Hbond (N-C) 160 156 energy -0.65 abandoned number of hydrogen bonds is 104 side chain atoms swapped for PHE 10 TYR 34 PHE 90 TYR 114 Processing NMR model 15 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 106 side chain atoms swapped for PHE 5 PHE 85 Processing NMR model 16 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 104 side chain atoms swapped for TYR 33 TYR 63 TYR 113 TYR 143 Processing NMR model 17 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 100 side chain atoms swapped for PHE 10 TYR 33 TYR 34 PHE 90 TYR 113 TYR 114 Processing NMR model 18 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 103 side chain atoms swapped for PHE 10 TYR 34 PHE 90 TYR 114 Processing NMR model 19 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 100 side chain atoms swapped for TYR 33 TYR 113 Processing NMR model 20 chain break between 80(M 80 ) and 81(M 91 ) number of hydrogen bonds is 110 side chain atoms swapped for PHE 10 TYR 33 TYR 34 PHE 90 TYR 113 TYR 114 * NMR ensemble comprises 20 model structures * Program completed