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 78 Average value of CA-N-C-CB angle is 34.07 Standard deviation is 0.65 * 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 = 1173 old number = 0 * PHE A 62 TYR A 64 PHE A 65 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 2 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 1 2 Processing NMR model 2 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.04 Standard deviation is 0.64 * 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 = 1173 old number = 0 * TYR A 34 TYR A 64 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 0 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 2 2 Processing NMR model 3 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.03 Standard deviation is 0.56 * 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 = 1173 old number = 0 * TYR A 34 TYR A 64 PHE A 65 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 1 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 2 2 Processing NMR model 4 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.04 Standard deviation is 0.54 * 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 = 1173 old number = 0 * TYR A 34 PHE A 62 TYR A 64 PHE A 65 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 2 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 2 2 Processing NMR model 5 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.08 Standard deviation is 0.56 * 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 = 1173 old number = 0 * TYR A 34 PHE A 65 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 1 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 1 2 Processing NMR model 6 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.07 Standard deviation is 0.58 * 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 = 1173 old number = 0 * TYR A 64 PHE A 65 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 1 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 1 2 Processing NMR model 7 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.04 Standard deviation is 0.52 * 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 = 1173 old number = 0 * TYR A 34 TYR A 64 PHE A 65 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 1 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 2 2 Processing NMR model 8 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.05 Standard deviation is 0.57 * 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 = 1173 old number = 0 * TYR A 34 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 0 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 1 2 Processing NMR model 9 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.06 Standard deviation is 0.64 * 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 = 1173 old number = 0 * PHE A 62 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 1 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 0 2 Processing NMR model 10 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.08 Standard deviation is 0.65 * 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 = 1173 old number = 0 * TYR A 34 PHE A 62 TYR A 64 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 1 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 2 2 Processing NMR model 11 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.02 Standard deviation is 0.54 * 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 = 1173 old number = 0 * TYR A 64 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 0 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 1 2 Processing NMR model 12 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.06 Standard deviation is 0.53 * 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 = 1173 old number = 0 * PHE A 62 TYR A 64 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 1 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 1 2 Processing NMR model 13 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.04 Standard deviation is 0.54 * 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 = 1173 old number = 0 * TYR A 34 TYR A 64 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 0 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 2 2 Processing NMR model 14 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.06 Standard deviation is 0.55 * 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 = 1173 old number = 0 * TYR A 64 PHE A 65 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 1 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 1 2 Processing NMR model 15 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.07 Standard deviation is 0.60 * 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 = 1173 old number = 0 * PHE A 62 TYR A 64 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 1 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 1 2 Processing NMR model 16 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.05 Standard deviation is 0.55 * 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 = 1173 old number = 0 * TYR A 34 PHE A 62 TYR A 64 PHE A 65 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 2 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 2 2 Processing NMR model 17 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.07 Standard deviation is 0.62 * 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 = 1173 old number = 0 * TYR A 64 PHE A 65 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 1 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 1 2 Processing NMR model 18 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.06 Standard deviation is 0.54 * 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 = 1173 old number = 0 * TYR A 64 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 0 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 1 2 Processing NMR model 19 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.03 Standard deviation is 0.55 * 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 = 1173 old number = 0 * TYR A 34 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 0 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 1 2 Processing NMR model 20 ** Unrecognized atom type [ O2 ] in residue HIS A 78 Average value of CA-N-C-CB angle is 34.09 Standard deviation is 0.60 * 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 = 1173 old number = 0 * TYR A 64 PHE A 65 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 4 GLU 0 9 PHE 1 3 GLY 0 7 HIS 0 6 LYS 0 4 LEU 0 9 MET 0 2 ASN 0 4 PRO 0 1 GLN 0 1 ARG 0 1 SER 0 3 THR 0 6 VAL 0 9 TYR 1 2 * NMR ensemble comprises 20 model structures * Program completed