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 34.37 Standard deviation is 1.17 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 2 Average value of CA-N-C-CB angle is 34.44 Standard deviation is 1.11 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 3 Average value of CA-N-C-CB angle is 34.49 Standard deviation is 1.10 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 4 Average value of CA-N-C-CB angle is 34.36 Standard deviation is 1.22 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 5 Average value of CA-N-C-CB angle is 34.48 Standard deviation is 1.12 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 6 Average value of CA-N-C-CB angle is 34.49 Standard deviation is 1.20 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 7 Average value of CA-N-C-CB angle is 34.43 Standard deviation is 1.22 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 8 Average value of CA-N-C-CB angle is 34.57 Standard deviation is 1.29 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 9 Average value of CA-N-C-CB angle is 34.51 Standard deviation is 1.13 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 10 Average value of CA-N-C-CB angle is 34.43 Standard deviation is 1.19 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 11 Average value of CA-N-C-CB angle is 34.51 Standard deviation is 1.29 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 12 Average value of CA-N-C-CB angle is 34.55 Standard deviation is 1.19 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 13 Average value of CA-N-C-CB angle is 34.40 Standard deviation is 1.19 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 14 Average value of CA-N-C-CB angle is 34.44 Standard deviation is 1.15 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 15 Average value of CA-N-C-CB angle is 34.44 Standard deviation is 1.15 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 16 Average value of CA-N-C-CB angle is 34.39 Standard deviation is 1.23 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 17 Average value of CA-N-C-CB angle is 34.52 Standard deviation is 1.17 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 18 Average value of CA-N-C-CB angle is 34.34 Standard deviation is 1.32 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 19 Average value of CA-N-C-CB angle is 34.40 Standard deviation is 1.20 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 Processing NMR model 20 Average value of CA-N-C-CB angle is 34.43 Standard deviation is 1.16 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1700 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 8 ASP 0 4 GLU 0 11 PHE 0 4 GLY 0 8 HIS 0 3 ILE 0 5 LYS 0 10 LEU 0 8 MET 0 4 ASN 0 5 PRO 0 6 GLN 0 3 ARG 0 2 SER 0 8 THR 0 5 VAL 0 10 TRP 0 2 TYR 0 3 * NMR ensemble comprises 20 model structures * Program completed