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 HIS A 91 Average value of CA-N-C-CB angle is 34.10 Standard deviation is 0.68 * 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 = 1443 old number = 0 * PHE A 41 PHE A 60 PHE A 82 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 7 GLU 0 9 PHE 3 4 GLY 0 2 HIS 0 8 ILE 0 8 LYS 0 7 LEU 0 4 MET 0 4 ASN 0 5 PRO 0 3 GLN 0 1 ARG 0 1 SER 0 8 THR 0 7 VAL 0 8 TRP 0 1 TYR 0 1 Processing NMR model 2 ** Unrecognized atom type [ O2 ] in residue HIS A 91 Average value of CA-N-C-CB angle is 34.08 Standard deviation is 0.68 * 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 = 1443 old number = 0 * TYR A 31 PHE A 55 PHE A 60 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 7 GLU 0 9 PHE 2 4 GLY 0 2 HIS 0 8 ILE 0 8 LYS 0 7 LEU 0 4 MET 0 4 ASN 0 5 PRO 0 3 GLN 0 1 ARG 0 1 SER 0 8 THR 0 7 VAL 0 8 TRP 0 1 TYR 1 1 Processing NMR model 3 ** Unrecognized atom type [ O2 ] in residue HIS A 91 Average value of CA-N-C-CB angle is 34.07 Standard deviation is 0.68 * 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 = 1443 old number = 0 * TYR A 31 PHE A 41 PHE A 60 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 7 GLU 0 9 PHE 2 4 GLY 0 2 HIS 0 8 ILE 0 8 LYS 0 7 LEU 0 4 MET 0 4 ASN 0 5 PRO 0 3 GLN 0 1 ARG 0 1 SER 0 8 THR 0 7 VAL 0 8 TRP 0 1 TYR 1 1 Processing NMR model 4 ** Unrecognized atom type [ O2 ] in residue HIS A 91 Average value of CA-N-C-CB angle is 34.12 Standard deviation is 0.71 * 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 = 1443 old number = 0 * TYR A 31 PHE A 41 PHE A 60 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 7 GLU 0 9 PHE 2 4 GLY 0 2 HIS 0 8 ILE 0 8 LYS 0 7 LEU 0 4 MET 0 4 ASN 0 5 PRO 0 3 GLN 0 1 ARG 0 1 SER 0 8 THR 0 7 VAL 0 8 TRP 0 1 TYR 1 1 Processing NMR model 5 ** Unrecognized atom type [ O2 ] in residue HIS A 91 Average value of CA-N-C-CB angle is 34.10 Standard deviation is 0.68 * 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 = 1443 old number = 0 * PHE A 41 PHE A 60 PHE A 82 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 7 GLU 0 9 PHE 3 4 GLY 0 2 HIS 0 8 ILE 0 8 LYS 0 7 LEU 0 4 MET 0 4 ASN 0 5 PRO 0 3 GLN 0 1 ARG 0 1 SER 0 8 THR 0 7 VAL 0 8 TRP 0 1 TYR 0 1 Processing NMR model 6 ** Unrecognized atom type [ O2 ] in residue HIS A 91 Average value of CA-N-C-CB angle is 34.08 Standard deviation is 0.68 * 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 = 1443 old number = 0 * TYR A 31 PHE A 60 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 7 GLU 0 9 PHE 1 4 GLY 0 2 HIS 0 8 ILE 0 8 LYS 0 7 LEU 0 4 MET 0 4 ASN 0 5 PRO 0 3 GLN 0 1 ARG 0 1 SER 0 8 THR 0 7 VAL 0 8 TRP 0 1 TYR 1 1 Processing NMR model 7 ** Unrecognized atom type [ O2 ] in residue HIS A 91 Average value of CA-N-C-CB angle is 34.09 Standard deviation is 0.68 * 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 = 1443 old number = 0 * PHE A 41 PHE A 55 PHE A 60 PHE A 82 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 7 GLU 0 9 PHE 4 4 GLY 0 2 HIS 0 8 ILE 0 8 LYS 0 7 LEU 0 4 MET 0 4 ASN 0 5 PRO 0 3 GLN 0 1 ARG 0 1 SER 0 8 THR 0 7 VAL 0 8 TRP 0 1 TYR 0 1 Processing NMR model 8 ** Unrecognized atom type [ O2 ] in residue HIS A 91 Average value of CA-N-C-CB angle is 34.08 Standard deviation is 0.67 * 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 = 1443 old number = 0 * TYR A 31 PHE A 41 PHE A 82 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 7 GLU 0 9 PHE 2 4 GLY 0 2 HIS 0 8 ILE 0 8 LYS 0 7 LEU 0 4 MET 0 4 ASN 0 5 PRO 0 3 GLN 0 1 ARG 0 1 SER 0 8 THR 0 7 VAL 0 8 TRP 0 1 TYR 1 1 Processing NMR model 9 ** Unrecognized atom type [ O2 ] in residue HIS A 91 Average value of CA-N-C-CB angle is 34.07 Standard deviation is 0.67 * 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 = 1443 old number = 0 * PHE A 41 PHE A 60 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 7 GLU 0 9 PHE 2 4 GLY 0 2 HIS 0 8 ILE 0 8 LYS 0 7 LEU 0 4 MET 0 4 ASN 0 5 PRO 0 3 GLN 0 1 ARG 0 1 SER 0 8 THR 0 7 VAL 0 8 TRP 0 1 TYR 0 1 Processing NMR model 10 ** Unrecognized atom type [ O2 ] in residue HIS A 91 Average value of CA-N-C-CB angle is 34.08 Standard deviation is 0.67 * 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 = 1443 old number = 0 * TYR A 31 PHE A 41 PHE A 60 PHE A 82 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 7 GLU 0 9 PHE 3 4 GLY 0 2 HIS 0 8 ILE 0 8 LYS 0 7 LEU 0 4 MET 0 4 ASN 0 5 PRO 0 3 GLN 0 1 ARG 0 1 SER 0 8 THR 0 7 VAL 0 8 TRP 0 1 TYR 1 1 * NMR ensemble comprises 10 model structures * Program completed