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 ARG A 50 Average value of CA-N-C-CB angle is 33.97 Standard deviation is 0.83 * 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 = 769 old number = 0 * ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 34.01 Standard deviation is 1.00 * 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 = 769 old number = 0 * TYR A 2 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 1 2 Processing NMR model 3 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 34.01 Standard deviation is 0.97 * 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 = 769 old number = 0 * ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 34.01 Standard deviation is 0.91 * 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 = 769 old number = 0 * TYR A 2 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 1 2 Processing NMR model 5 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 33.95 Standard deviation is 0.89 * 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 = 769 old number = 0 * TYR A 2 TYR A 29 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 2 2 Processing NMR model 6 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 34.04 Standard deviation is 1.06 * 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 = 769 old number = 0 * TYR A 2 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 1 2 Processing NMR model 7 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 33.97 Standard deviation is 0.84 * 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 = 769 old number = 0 * TYR A 2 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 1 2 Processing NMR model 8 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 34.02 Standard deviation is 0.97 * 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 = 769 old number = 0 * TYR A 29 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 1 2 Processing NMR model 9 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 33.98 Standard deviation is 0.83 * 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 = 769 old number = 0 * TYR A 2 TYR A 29 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 2 2 Processing NMR model 10 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 34.02 Standard deviation is 0.94 * 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 = 769 old number = 0 * TYR A 2 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 1 2 Processing NMR model 11 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 34.02 Standard deviation is 0.99 * 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 = 769 old number = 0 * TYR A 29 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 1 2 Processing NMR model 12 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 34.04 Standard deviation is 1.04 * 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 = 769 old number = 0 * ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 34.00 Standard deviation is 0.80 * 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 = 769 old number = 0 * ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 34.01 Standard deviation is 0.95 * 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 = 769 old number = 0 * TYR A 29 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 1 2 Processing NMR model 15 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 34.00 Standard deviation is 0.82 * 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 = 769 old number = 0 * ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.77 * 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 = 769 old number = 0 * TYR A 2 TYR A 29 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 2 2 Processing NMR model 17 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 33.98 Standard deviation is 0.81 * 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 = 769 old number = 0 * TYR A 2 TYR A 29 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 2 2 Processing NMR model 18 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 33.95 Standard deviation is 0.80 * 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 = 769 old number = 0 * TYR A 29 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 1 2 Processing NMR model 19 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 34.02 Standard deviation is 0.95 * 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 = 769 old number = 0 * TYR A 29 ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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 1 2 Processing NMR model 20 ** Unrecognized atom type [ O2 ] in residue ARG A 50 Average value of CA-N-C-CB angle is 33.96 Standard deviation is 0.77 * 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 = 769 old number = 0 * ASP A 31 Total number of residues that need to be changed and total number of residues: ALA 0 2 ASP 1 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