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 M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.81 Standard deviation is 0.70 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 2 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.80 Standard deviation is 0.71 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 3 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.79 Standard deviation is 0.70 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 4 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.80 Standard deviation is 0.72 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 5 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.79 Standard deviation is 0.71 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 6 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.79 Standard deviation is 0.72 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 7 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.82 Standard deviation is 0.73 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 8 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.83 Standard deviation is 0.67 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 9 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.79 Standard deviation is 0.72 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 10 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.78 Standard deviation is 0.70 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 11 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.81 Standard deviation is 0.72 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 12 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.81 Standard deviation is 0.69 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 13 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.79 Standard deviation is 0.70 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 14 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.83 Standard deviation is 0.70 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 15 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.82 Standard deviation is 0.70 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 16 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.83 Standard deviation is 0.68 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 17 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.84 Standard deviation is 0.72 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 18 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.86 Standard deviation is 0.73 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 19 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.82 Standard deviation is 0.72 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 Processing NMR model 20 ** Unrecognized atom type [ O2 ] in residue HIS M 108 ** Unrecognized atom type [ O2 ] in residue HIS M 226 Chain break between 108 (M 108 ) and 109 (M 119 ) Average value of CA-N-C-CB angle is 33.80 Standard deviation is 0.71 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 3312 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 38 ASP 0 10 GLU 0 14 PHE 0 2 GLY 0 18 HIS 0 14 ILE 0 6 LYS 0 6 LEU 0 28 MET 0 4 ASN 0 6 GLN 0 14 ARG 0 20 SER 0 6 THR 0 10 VAL 0 16 TYR 0 4 * NMR ensemble comprises 20 model structures * Program completed