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 number of hydrogen bonds is 76 side chain atoms swapped for TYR 43 TYR 63 Processing NMR model 2 number of hydrogen bonds is 77 side chain atoms swapped for PHE 7 PHE 29 TYR 50 Processing NMR model 3 number of hydrogen bonds is 75 side chain atoms swapped for PHE 7 TYR 43 TYR 63 Processing NMR model 4 number of hydrogen bonds is 80 side chain atoms swapped for PHE 7 TYR 63 Processing NMR model 5 number of hydrogen bonds is 78 side chain atoms swapped for PHE 7 Processing NMR model 6 number of hydrogen bonds is 76 side chain atoms swapped for PHE 7 PHE 29 TYR 43 TYR 63 Processing NMR model 7 number of hydrogen bonds is 77 side chain atoms swapped for PHE 7 TYR 43 Processing NMR model 8 number of hydrogen bonds is 73 side chain atoms swapped for PHE 7 PHE 29 TYR 43 TYR 50 Processing NMR model 9 number of hydrogen bonds is 78 side chain atoms swapped for PHE 7 Processing NMR model 10 number of hydrogen bonds is 77 side chain atoms swapped for PHE 7 PHE 29 TYR 63 Processing NMR model 11 number of hydrogen bonds is 78 side chain atoms swapped for PHE 7 TYR 63 Processing NMR model 12 number of hydrogen bonds is 79 side chain atoms swapped for PHE 7 TYR 50 TYR 63 Processing NMR model 13 number of hydrogen bonds is 81 side chain atoms swapped for PHE 7 TYR 43 Processing NMR model 14 third (+) Hbond (N-C) 94 89 energy -0.81 abandoned number of hydrogen bonds is 74 side chain atoms swapped for PHE 7 TYR 63 Processing NMR model 15 number of hydrogen bonds is 78 side chain atoms swapped for PHE 7 Processing NMR model 16 number of hydrogen bonds is 77 side chain atoms swapped for TYR 43 TYR 50 Processing NMR model 17 number of hydrogen bonds is 76 side chain atoms swapped for PHE 7 PHE 29 TYR 63 Processing NMR model 18 number of hydrogen bonds is 76 side chain atoms swapped for TYR 43 TYR 63 Processing NMR model 19 number of hydrogen bonds is 78 side chain atoms swapped for TYR 63 Processing NMR model 20 number of hydrogen bonds is 77 side chain atoms swapped for PHE 29 TYR 63 * NMR ensemble comprises 20 model structures * Program completed