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 175 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.25 * 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 = 2877 old number = 0 * PHE A 54 TYR A 71 PHE A 84 TYR A 110 PHE A 132 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 3 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 2 6 Processing NMR model 2 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 1.25 * 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 = 2877 old number = 0 * PHE A 54 TYR A 78 PHE A 84 TYR A 90 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 2 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 2 6 Processing NMR model 3 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.24 Standard deviation is 1.32 * 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 = 2877 old number = 0 * PHE A 54 PHE A 66 PHE A 80 TYR A 110 PHE A 132 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 4 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 1 6 Processing NMR model 4 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 1.32 * 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 = 2877 old number = 0 * TYR A 36 PHE A 66 PHE A 80 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 2 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 1 6 Processing NMR model 5 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 1.34 * 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 = 2877 old number = 0 * PHE A 54 PHE A 66 TYR A 78 PHE A 84 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 3 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 1 6 Processing NMR model 6 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.20 Standard deviation is 1.32 * 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 = 2877 old number = 0 * PHE A 54 PHE A 66 PHE A 80 TYR A 90 PHE A 132 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 4 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 1 6 Processing NMR model 7 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.36 * 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 = 2877 old number = 0 * TYR A 36 PHE A 54 PHE A 66 TYR A 78 TYR A 110 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 2 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 3 6 Processing NMR model 8 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 1.30 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made * TYR A 36 PHE A 54 PHE A 66 TYR A 78 PHE A 80 PHE A 84 TYR A 110 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 2877 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 4 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 3 6 Processing NMR model 9 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.24 Standard deviation is 1.33 * 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 = 2877 old number = 0 * TYR A 36 PHE A 54 PHE A 66 TYR A 78 PHE A 80 PHE A 132 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 4 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 2 6 Processing NMR model 10 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.19 Standard deviation is 1.23 * 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 = 2877 old number = 0 * PHE A 66 PHE A 80 PHE A 84 TYR A 110 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 3 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 1 6 Processing NMR model 11 ** Unrecognized atom type [ O2 ] in residue HIS A 175 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 = 2877 old number = 0 * PHE A 66 PHE A 84 TYR A 90 TYR A 110 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 2 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 2 6 Processing NMR model 12 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 1.33 * 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 = 2877 old number = 0 * PHE A 54 PHE A 66 PHE A 80 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 3 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 0 6 Processing NMR model 13 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.26 Standard deviation is 1.31 * 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 = 2877 old number = 0 * PHE A 54 PHE A 66 PHE A 80 PHE A 84 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 4 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 0 6 Processing NMR model 14 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 1.30 * 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 = 2877 old number = 0 * PHE A 54 PHE A 80 PHE A 84 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 3 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 0 6 Processing NMR model 15 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.23 Standard deviation is 1.32 * 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 = 2877 old number = 0 * PHE A 54 PHE A 66 PHE A 80 PHE A 84 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 4 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 0 6 Processing NMR model 16 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.24 Standard deviation is 1.31 * 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 = 2877 old number = 0 * PHE A 54 PHE A 66 PHE A 80 PHE A 84 PHE A 132 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 5 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 0 6 Processing NMR model 17 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.23 Standard deviation is 1.38 * 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 = 2877 old number = 0 * PHE A 54 PHE A 66 PHE A 80 PHE A 84 TYR A 110 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 4 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 1 6 Processing NMR model 18 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.30 * 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 = 2877 old number = 0 * PHE A 66 PHE A 80 PHE A 84 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 3 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 0 6 Processing NMR model 19 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.23 Standard deviation is 1.34 * 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 = 2877 old number = 0 * TYR A 36 PHE A 66 PHE A 80 PHE A 84 TYR A 110 PHE A 132 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 4 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 2 6 Processing NMR model 20 ** Unrecognized atom type [ O2 ] in residue HIS A 175 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.31 * 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 = 2877 old number = 0 * TYR A 36 PHE A 54 PHE A 66 TYR A 78 PHE A 80 PHE A 132 Total number of residues that need to be changed and total number of residues: ALA 0 11 CYS 0 3 ASP 0 10 GLU 0 15 PHE 4 6 GLY 0 10 HIS 0 10 ILE 0 11 LYS 0 14 LEU 0 17 MET 0 3 ASN 0 8 PRO 0 10 GLN 0 5 ARG 0 10 SER 0 3 THR 0 8 VAL 0 9 TRP 0 6 TYR 2 6 * NMR ensemble comprises 20 model structures * Program completed