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 34.33 Standard deviation is 0.92 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 2 Average value of CA-N-C-CB angle is 34.33 Standard deviation is 0.87 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 3 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 0.98 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 4 Average value of CA-N-C-CB angle is 34.45 Standard deviation is 0.90 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 5 Average value of CA-N-C-CB angle is 34.27 Standard deviation is 1.00 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 6 Average value of CA-N-C-CB angle is 34.40 Standard deviation is 0.87 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 7 Average value of CA-N-C-CB angle is 34.32 Standard deviation is 1.17 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 8 Average value of CA-N-C-CB angle is 34.26 Standard deviation is 1.06 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 9 Average value of CA-N-C-CB angle is 34.35 Standard deviation is 0.96 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 10 Average value of CA-N-C-CB angle is 34.27 Standard deviation is 0.99 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 11 Average value of CA-N-C-CB angle is 34.31 Standard deviation is 1.00 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 12 Average value of CA-N-C-CB angle is 34.35 Standard deviation is 0.96 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 13 Average value of CA-N-C-CB angle is 34.25 Standard deviation is 1.06 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 14 Average value of CA-N-C-CB angle is 34.29 Standard deviation is 0.95 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 15 Average value of CA-N-C-CB angle is 34.23 Standard deviation is 0.95 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 16 Average value of CA-N-C-CB angle is 34.47 Standard deviation is 1.10 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 17 Average value of CA-N-C-CB angle is 34.25 Standard deviation is 0.97 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 18 Average value of CA-N-C-CB angle is 34.31 Standard deviation is 1.09 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 19 Average value of CA-N-C-CB angle is 34.25 Standard deviation is 1.08 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 Processing NMR model 20 Average value of CA-N-C-CB angle is 34.15 Standard deviation is 0.88 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 768 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 0 9 GLU 0 2 GLY 0 4 HIS 0 1 ILE 0 5 LYS 0 2 LEU 0 2 MET 0 3 ASN 0 2 PRO 0 1 GLN 0 4 ARG 0 3 SER 0 2 THR 0 3 VAL 0 3 TYR 0 2 * NMR ensemble comprises 20 model structures * Program completed