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 96 Average value of CA-N-C-CB angle is 34.20 Standard deviation is 1.18 * 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 = 1514 old number = 0 * PHE A 50 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 1 3 Processing NMR model 2 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.14 * 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 = 1514 old number = 0 * TYR A 40 PHE A 50 TYR A 52 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 3 3 Processing NMR model 3 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.08 * 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 = 1514 old number = 0 * PHE A 50 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 1 3 Processing NMR model 4 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.11 * 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 = 1514 old number = 0 * TYR A 40 PHE A 50 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 2 3 Processing NMR model 5 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.20 Standard deviation is 1.08 * 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 = 1514 old number = 0 * TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 0 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 1 3 Processing NMR model 6 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 1.15 * 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 = 1514 old number = 0 * PHE A 50 TYR A 52 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 2 3 Processing NMR model 7 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.10 * 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 = 1514 old number = 0 * TYR A 40 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 0 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 2 3 Processing NMR model 8 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.20 Standard deviation is 1.11 * 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 = 1514 old number = 0 * TYR A 40 PHE A 50 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 2 3 Processing NMR model 9 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.19 Standard deviation is 1.08 * 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 = 1514 old number = 0 * PHE A 50 TYR A 52 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 2 3 Processing NMR model 10 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.20 Standard deviation is 1.08 * 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 = 1514 old number = 0 * TYR A 40 PHE A 50 TYR A 52 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 3 3 Processing NMR model 11 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 1.14 * 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 = 1514 old number = 0 * TYR A 40 PHE A 50 TYR A 52 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 3 3 Processing NMR model 12 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.11 * 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 = 1514 old number = 0 * PHE A 50 TYR A 52 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 2 3 Processing NMR model 13 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.12 * 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 = 1514 old number = 0 * TYR A 40 PHE A 50 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 2 3 Processing NMR model 14 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 1.09 * 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 = 1514 old number = 0 * PHE A 50 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 1 3 Processing NMR model 15 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 1.16 * 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 = 1514 old number = 0 * TYR A 40 PHE A 50 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 2 3 Processing NMR model 16 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.08 * 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 = 1514 old number = 0 * TYR A 40 TYR A 52 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 0 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 3 3 Processing NMR model 17 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.22 Standard deviation is 1.19 * 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 = 1514 old number = 0 * TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 0 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 1 3 Processing NMR model 18 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.20 Standard deviation is 1.08 * 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 = 1514 old number = 0 * TYR A 40 PHE A 50 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 2 3 Processing NMR model 19 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.13 * 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 = 1514 old number = 0 * PHE A 50 TYR A 52 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 2 3 Processing NMR model 20 ** Unrecognized atom type [ O2 ] in residue HIS A 96 Average value of CA-N-C-CB angle is 34.21 Standard deviation is 1.08 * 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 = 1514 old number = 0 * TYR A 40 PHE A 50 TYR A 52 TYR A 65 Total number of residues that need to be changed and total number of residues: ALA 0 3 ASP 0 4 GLU 0 8 PHE 1 1 GLY 0 3 HIS 0 7 ILE 0 7 LYS 0 5 LEU 0 9 MET 0 2 ASN 0 6 PRO 0 8 GLN 0 2 ARG 0 3 SER 0 9 THR 0 7 VAL 0 9 TYR 3 3 * NMR ensemble comprises 20 model structures * Program completed