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 HIS A 155 Average value of CA-N-C-CB angle is 34.39 Standard deviation is 1.44 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 2 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.41 Standard deviation is 1.38 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 3 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.41 Standard deviation is 1.45 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 4 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.40 Standard deviation is 1.39 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 5 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.44 Standard deviation is 1.44 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 6 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.44 Standard deviation is 1.40 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 7 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.42 Standard deviation is 1.44 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 8 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.40 Standard deviation is 1.37 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 9 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.37 Standard deviation is 1.44 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 10 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.34 Standard deviation is 1.46 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 11 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.35 Standard deviation is 1.59 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 12 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.43 Standard deviation is 1.33 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 13 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.40 Standard deviation is 1.41 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 14 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.41 Standard deviation is 1.42 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 15 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.42 Standard deviation is 1.44 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 16 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.42 Standard deviation is 1.47 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 17 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.32 Standard deviation is 1.46 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 18 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.38 Standard deviation is 1.39 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 19 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.43 Standard deviation is 1.41 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 Processing NMR model 20 ** Unrecognized atom type [ O2 ] in residue HIS A 155 Average value of CA-N-C-CB angle is 34.42 Standard deviation is 1.48 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2445 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 15 ASP 0 7 GLU 0 14 PHE 0 3 GLY 0 13 HIS 0 7 ILE 0 4 LYS 0 4 LEU 0 16 MET 0 4 ASN 0 2 PRO 0 12 GLN 0 5 ARG 0 16 SER 0 7 THR 0 7 VAL 0 13 TRP 0 4 TYR 0 2 * NMR ensemble comprises 20 model structures * Program completed