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 101 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.92 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 1 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 2 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 34.00 Standard deviation is 0.95 * 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 = 1574 old number = 0 * PHE A 40 PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 2 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 3 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 34.00 Standard deviation is 0.91 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 PHE A 75 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 2 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 4 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 34.02 Standard deviation is 0.95 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 1 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 5 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 34.00 Standard deviation is 0.92 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 1 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 6 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.94 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 PHE A 75 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 2 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 7 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 34.02 Standard deviation is 0.93 * 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 = 1574 old number = 0 * TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 0 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 8 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.94 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 1 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 9 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 34.02 Standard deviation is 0.96 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 1 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 10 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.92 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 1 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 11 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.96 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 PHE A 75 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 2 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 12 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 33.98 Standard deviation is 0.91 * 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 = 1574 old number = 0 * PHE A 40 PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 2 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 13 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 33.99 Standard deviation is 0.94 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 1 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 14 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 34.01 Standard deviation is 0.90 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 PHE A 75 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 2 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 15 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 34.01 Standard deviation is 0.93 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 1 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 16 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 33.97 Standard deviation is 0.93 * 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 = 1574 old number = 0 * PHE A 5 PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 2 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 17 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 34.00 Standard deviation is 0.99 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 PHE A 75 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 2 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 18 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 33.98 Standard deviation is 0.89 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 1 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 19 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 33.97 Standard deviation is 0.94 * 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 = 1574 old number = 0 * PHE A 40 PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 2 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 Processing NMR model 20 ** Unrecognized atom type [ O2 ] in residue HIS A 101 Average value of CA-N-C-CB angle is 34.01 Standard deviation is 0.93 * 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 = 1574 old number = 0 * PHE A 51 TYR A 74 Total number of residues that need to be changed and total number of residues: ALA 0 12 CYS 0 1 ASP 0 10 GLU 0 8 PHE 1 5 GLY 0 4 HIS 0 7 ILE 0 10 LYS 0 6 LEU 0 9 MET 0 1 ASN 0 2 PRO 0 3 GLN 0 2 ARG 0 3 SER 0 3 THR 0 9 VAL 0 4 TRP 0 1 TYR 1 1 * NMR ensemble comprises 20 model structures * Program completed