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 1.31 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 2 Average value of CA-N-C-CB angle is 34.27 Standard deviation is 1.27 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 3 Average value of CA-N-C-CB angle is 34.16 Standard deviation is 1.28 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 4 Average value of CA-N-C-CB angle is 34.27 Standard deviation is 1.28 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 * ASP A 37 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 1 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 5 Average value of CA-N-C-CB angle is 34.28 Standard deviation is 1.22 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 * ASP A 90 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 1 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 6 Average value of CA-N-C-CB angle is 34.20 Standard deviation is 1.26 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 * GLU A 70 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 1 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 7 Average value of CA-N-C-CB angle is 34.19 Standard deviation is 1.32 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 8 Average value of CA-N-C-CB angle is 34.13 Standard deviation is 1.32 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 9 Average value of CA-N-C-CB angle is 34.23 Standard deviation is 1.22 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 10 Average value of CA-N-C-CB angle is 34.15 Standard deviation is 1.25 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 11 Average value of CA-N-C-CB angle is 34.26 Standard deviation is 1.21 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 12 Average value of CA-N-C-CB angle is 34.25 Standard deviation is 1.20 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 13 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 1.24 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 14 Average value of CA-N-C-CB angle is 34.29 Standard deviation is 1.24 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 15 Average value of CA-N-C-CB angle is 34.23 Standard deviation is 1.32 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 16 Average value of CA-N-C-CB angle is 34.26 Standard deviation is 1.28 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 17 Average value of CA-N-C-CB angle is 34.17 Standard deviation is 1.27 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 18 Average value of CA-N-C-CB angle is 34.15 Standard deviation is 1.24 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 19 Average value of CA-N-C-CB angle is 34.24 Standard deviation is 1.24 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 * ASP A 37 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 1 7 GLU 0 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 Processing NMR model 20 Average value of CA-N-C-CB angle is 34.11 Standard deviation is 1.28 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2137 old number = 0 * GLU A 125 Total number of residues that need to be changed and total number of residues: ALA 0 7 CYS 0 1 ASP 0 7 GLU 1 11 PHE 0 6 GLY 0 9 HIS 0 1 ILE 0 13 LYS 0 6 LEU 0 14 MET 0 6 ASN 0 7 PRO 0 8 GLN 0 3 ARG 0 9 SER 0 8 THR 0 8 VAL 0 7 TRP 0 2 TYR 0 1 * NMR ensemble comprises 20 model structures * Program completed