CLEAN - Clean-up program ------------------------ Clean-up program CLEAN - Written by David Keith Smith, 1989. Amended by Roman 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 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.27 Standard deviation is 1.05 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 2 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.20 Standard deviation is 0.98 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 3 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.27 Standard deviation is 0.94 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 4 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.32 Standard deviation is 0.90 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 5 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.30 Standard deviation is 0.93 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 6 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.27 Standard deviation is 1.01 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 7 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.24 Standard deviation is 0.95 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 8 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.31 Standard deviation is 1.02 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 9 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.31 Standard deviation is 0.88 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 10 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.34 Standard deviation is 0.88 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 11 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.39 Standard deviation is 0.83 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 12 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.24 Standard deviation is 1.03 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 13 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.28 Standard deviation is 0.94 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 14 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.32 Standard deviation is 0.93 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 15 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.33 Standard deviation is 0.97 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 16 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.28 Standard deviation is 0.98 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 17 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.34 Standard deviation is 0.87 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 18 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.30 Standard deviation is 0.88 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 19 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.33 Standard deviation is 1.00 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 Processing NMR model 20 ** Unrecognized atom type [ O2 ] in residue MET A 83 Average value of CA-N-C-CB angle is 34.26 Standard deviation is 0.95 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1340 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 5 CYS 0 2 ASP 0 3 GLU 0 3 PHE 0 2 GLY 0 2 HIS 0 9 ILE 0 2 LYS 0 8 LEU 0 6 MET 0 6 ASN 0 4 PRO 0 3 GLN 0 4 ARG 0 2 SER 0 10 THR 0 4 VAL 0 3 TRP 0 2 TYR 0 3 * NMR ensemble comprises 20 model structures * Program completed