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 123 Average value of CA-N-C-CB angle is 33.97 Standard deviation is 0.73 * 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 = 2025 old number = 0 * TYR A 34 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 0 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 1 5 Processing NMR model 2 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.97 Standard deviation is 0.69 * 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 = 2025 old number = 0 * TYR A 34 PHE A 36 TYR A 69 TYR A 90 PHE A 99 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 2 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 3 5 Processing NMR model 3 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.73 * 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 = 2025 old number = 0 * TYR A 69 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 0 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 1 5 Processing NMR model 4 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.95 Standard deviation is 0.73 * 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 = 2025 old number = 0 * PHE A 37 TYR A 69 TYR A 90 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 1 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 2 5 Processing NMR model 5 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.97 Standard deviation is 0.70 * 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 = 2025 old number = 0 * PHE A 36 PHE A 37 TYR A 69 TYR A 90 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 2 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 2 5 Processing NMR model 6 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.98 Standard deviation is 0.69 * 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 = 2025 old number = 0 * TYR A 24 PHE A 36 TYR A 69 TYR A 90 PHE A 99 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 2 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 3 5 Processing NMR model 7 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.70 * 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 = 2025 old number = 0 * TYR A 34 PHE A 37 TYR A 69 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 1 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 2 5 Processing NMR model 8 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.98 Standard deviation is 0.72 * 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 = 2025 old number = 0 * TYR A 34 PHE A 36 PHE A 37 TYR A 69 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 2 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 2 5 Processing NMR model 9 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 34.00 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 = 2025 old number = 0 * TYR A 34 PHE A 37 TYR A 69 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 1 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 2 5 Processing NMR model 10 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.70 * 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 = 2025 old number = 0 * TYR A 34 PHE A 37 TYR A 90 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 1 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 2 5 Processing NMR model 11 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.76 * 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 = 2025 old number = 0 * TYR A 69 TYR A 90 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 0 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 2 5 Processing NMR model 12 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.97 Standard deviation is 0.72 * 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 = 2025 old number = 0 * TYR A 34 TYR A 69 TYR A 90 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 0 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 3 5 Processing NMR model 13 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.75 * 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 = 2025 old number = 0 * PHE A 37 TYR A 69 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 1 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 1 5 Processing NMR model 14 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 34.00 Standard deviation is 0.74 * 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 = 2025 old number = 0 * PHE A 36 PHE A 37 TYR A 69 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 2 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 1 5 Processing NMR model 15 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.96 Standard deviation is 0.72 * 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 = 2025 old number = 0 * PHE A 36 PHE A 37 TYR A 69 TYR A 90 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 2 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 2 5 Processing NMR model 16 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.98 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 = 2025 old number = 0 * TYR A 34 PHE A 36 PHE A 37 TYR A 90 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 2 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 2 5 Processing NMR model 17 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.74 * 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 = 2025 old number = 0 * TYR A 24 PHE A 36 TYR A 69 TYR A 90 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 1 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 3 5 Processing NMR model 18 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.98 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 = 2025 old number = 0 * TYR A 34 TYR A 69 TYR A 90 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 0 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 3 5 Processing NMR model 19 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.98 Standard deviation is 0.70 * 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 = 2025 old number = 0 * TYR A 34 PHE A 37 TYR A 90 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 1 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 2 5 Processing NMR model 20 ** Unrecognized atom type [ O2 ] in residue ARG A 123 Average value of CA-N-C-CB angle is 33.98 Standard deviation is 0.76 * 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 = 2025 old number = 0 * PHE A 37 TYR A 69 TYR A 90 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 7 GLU 0 17 PHE 1 4 GLY 0 3 HIS 0 6 ILE 0 7 LYS 0 11 LEU 0 11 MET 0 3 ASN 0 4 PRO 0 2 GLN 0 5 ARG 0 7 SER 0 6 THR 0 5 VAL 0 9 TRP 0 1 TYR 2 5 * NMR ensemble comprises 20 model structures * Program completed