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 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 0.41 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 2 Average value of CA-N-C-CB angle is 34.19 Standard deviation is 0.40 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 3 Average value of CA-N-C-CB angle is 34.10 Standard deviation is 0.30 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 4 Average value of CA-N-C-CB angle is 34.25 Standard deviation is 0.37 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 5 Average value of CA-N-C-CB angle is 34.14 Standard deviation is 0.48 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 6 Average value of CA-N-C-CB angle is 34.14 Standard deviation is 0.46 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 7 Average value of CA-N-C-CB angle is 34.12 Standard deviation is 0.43 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 8 Average value of CA-N-C-CB angle is 34.13 Standard deviation is 0.44 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 9 Average value of CA-N-C-CB angle is 34.02 Standard deviation is 0.47 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 10 Average value of CA-N-C-CB angle is 34.14 Standard deviation is 0.50 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 11 Average value of CA-N-C-CB angle is 34.15 Standard deviation is 0.34 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 12 Average value of CA-N-C-CB angle is 34.16 Standard deviation is 0.42 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 13 Average value of CA-N-C-CB angle is 34.13 Standard deviation is 0.39 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 14 Average value of CA-N-C-CB angle is 34.19 Standard deviation is 0.50 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 15 Average value of CA-N-C-CB angle is 34.15 Standard deviation is 0.34 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 16 Average value of CA-N-C-CB angle is 34.14 Standard deviation is 0.43 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 17 Average value of CA-N-C-CB angle is 34.16 Standard deviation is 0.47 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 18 Average value of CA-N-C-CB angle is 34.12 Standard deviation is 0.48 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 19 Average value of CA-N-C-CB angle is 34.10 Standard deviation is 0.40 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 Processing NMR model 20 Average value of CA-N-C-CB angle is 34.15 Standard deviation is 0.49 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 786 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 GLU 0 7 PHE 0 1 GLY 0 2 ILE 0 4 LYS 0 7 LEU 0 4 MET 0 2 ASN 0 2 GLN 0 3 ARG 0 3 SER 0 3 THR 0 1 VAL 0 1 TYR 0 1 * NMR ensemble comprises 20 model structures * Program completed