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 46 side chain atoms swapped for PHE 30 PHE 33 Processing NMR model 2 number of hydrogen bonds is 48 side chain atoms swapped for PHE 29 PHE 30 TYR 44 Processing NMR model 3 number of hydrogen bonds is 43 side chain atoms swapped for PHE 29 PHE 30 TYR 44 Processing NMR model 4 number of hydrogen bonds is 53 side chain atoms swapped for TYR 6 PHE 30 PHE 33 TYR 44 Processing NMR model 5 number of hydrogen bonds is 49 side chain atoms swapped for TYR 6 PHE 30 TYR 44 Processing NMR model 6 number of hydrogen bonds is 52 side chain atoms swapped for PHE 29 PHE 30 TYR 44 Processing NMR model 7 third (+) Hbond (N-C) 27 21 energy -0.51 abandoned number of hydrogen bonds is 54 side chain atoms swapped for TYR 6 PHE 29 PHE 30 PHE 33 TYR 44 Processing NMR model 8 number of hydrogen bonds is 52 side chain atoms swapped for PHE 29 PHE 30 PHE 33 Processing NMR model 9 number of hydrogen bonds is 52 side chain atoms swapped for TYR 6 PHE 29 PHE 30 PHE 33 TYR 44 Processing NMR model 10 number of hydrogen bonds is 55 side chain atoms swapped for TYR 6 PHE 29 PHE 30 PHE 33 TYR 44 Processing NMR model 11 number of hydrogen bonds is 49 side chain atoms swapped for TYR 6 TYR 44 Processing NMR model 12 number of hydrogen bonds is 49 side chain atoms swapped for TYR 6 PHE 30 TYR 44 Processing NMR model 13 number of hydrogen bonds is 50 side chain atoms swapped for TYR 6 PHE 29 PHE 30 PHE 33 TYR 44 Processing NMR model 14 number of hydrogen bonds is 47 side chain atoms swapped for PHE 29 TYR 44 Processing NMR model 15 third (+) Hbond (N-C) 25 21 energy -0.50 abandoned number of hydrogen bonds is 46 side chain atoms swapped for PHE 29 PHE 30 TYR 44 Processing NMR model 16 number of hydrogen bonds is 49 side chain atoms swapped for TYR 6 PHE 29 PHE 30 PHE 33 TYR 44 Processing NMR model 17 number of hydrogen bonds is 46 side chain atoms swapped for TYR 6 PHE 29 PHE 30 PHE 33 TYR 44 Processing NMR model 18 number of hydrogen bonds is 53 side chain atoms swapped for TYR 6 PHE 29 PHE 30 PHE 33 TYR 44 Processing NMR model 19 number of hydrogen bonds is 46 side chain atoms swapped for TYR 6 PHE 29 PHE 30 PHE 33 TYR 44 Processing NMR model 20 number of hydrogen bonds is 49 side chain atoms swapped for TYR 6 PHE 29 PHE 30 TYR 44 * NMR ensemble comprises 20 model structures * Program completed