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 Average value of CA-N-C-CB angle is 33.89 Standard deviation is 1.64 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made * ASP 11 GLU 28 GLU 37 GLU 38 ARG 40 PHE 43 GLU 60 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1313 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 1 5 GLU 4 6 PHE 1 4 HIS 0 2 ILE 0 3 LYS 0 7 LEU 0 8 ASN 0 9 PRO 0 3 GLN 0 7 ARG 1 1 SER 0 3 VAL 0 2 TYR 0 1 Processing NMR model 2 Average value of CA-N-C-CB angle is 33.88 Standard deviation is 1.64 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made * PHE 4 PHE 18 PHE 26 GLU 37 ARG 40 ASP 49 ASP 50 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1313 old number = 0 * ASP 66 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 3 5 GLU 1 6 PHE 3 4 HIS 0 2 ILE 0 3 LYS 0 7 LEU 0 8 ASN 0 9 PRO 0 3 GLN 0 7 ARG 1 1 SER 0 3 VAL 0 2 TYR 0 1 Processing NMR model 3 Average value of CA-N-C-CB angle is 33.89 Standard deviation is 1.64 * 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 = 1313 old number = 0 * GLU 28 ARG 40 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 5 GLU 1 6 PHE 0 4 HIS 0 2 ILE 0 3 LYS 0 7 LEU 0 8 ASN 0 9 PRO 0 3 GLN 0 7 ARG 1 1 SER 0 3 VAL 0 2 TYR 0 1 Processing NMR model 4 Average value of CA-N-C-CB angle is 33.88 Standard deviation is 1.64 * 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 = 1313 old number = 0 * ASP 11 ARG 40 PHE 43 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 1 5 GLU 0 6 PHE 1 4 HIS 0 2 ILE 0 3 LYS 0 7 LEU 0 8 ASN 0 9 PRO 0 3 GLN 0 7 ARG 1 1 SER 0 3 VAL 0 2 TYR 0 1 Processing NMR model 5 Average value of CA-N-C-CB angle is 33.89 Standard deviation is 1.63 * 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 = 1313 old number = 0 * PHE 4 GLU 12 GLU 21 TYR 27 ARG 40 ASP 66 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 1 5 GLU 2 6 PHE 1 4 HIS 0 2 ILE 0 3 LYS 0 7 LEU 0 8 ASN 0 9 PRO 0 3 GLN 0 7 ARG 1 1 SER 0 3 VAL 0 2 TYR 1 1 Processing NMR model 6 Average value of CA-N-C-CB angle is 33.89 Standard deviation is 1.64 * 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 = 1313 old number = 0 * PHE 4 PHE 18 PHE 26 GLU 28 GLU 38 ARG 40 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 5 GLU 2 6 PHE 3 4 HIS 0 2 ILE 0 3 LYS 0 7 LEU 0 8 ASN 0 9 PRO 0 3 GLN 0 7 ARG 1 1 SER 0 3 VAL 0 2 TYR 0 1 Processing NMR model 7 Average value of CA-N-C-CB angle is 33.89 Standard deviation is 1.64 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made * ASP 11 ASP 15 PHE 18 TYR 27 GLU 37 GLU 38 ARG 40 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1313 old number = 0 * PHE 43 ASP 49 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 3 5 GLU 2 6 PHE 2 4 HIS 0 2 ILE 0 3 LYS 0 7 LEU 0 8 ASN 0 9 PRO 0 3 GLN 0 7 ARG 1 1 SER 0 3 VAL 0 2 TYR 1 1 Processing NMR model 8 Average value of CA-N-C-CB angle is 33.88 Standard deviation is 1.64 * 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 = 1313 old number = 0 * ASP 15 GLU 21 TYR 27 ARG 40 PHE 43 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 1 5 GLU 1 6 PHE 1 4 HIS 0 2 ILE 0 3 LYS 0 7 LEU 0 8 ASN 0 9 PRO 0 3 GLN 0 7 ARG 1 1 SER 0 3 VAL 0 2 TYR 1 1 Processing NMR model 9 Average value of CA-N-C-CB angle is 33.89 Standard deviation is 1.64 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made * PHE 4 ASP 15 PHE 18 PHE 26 GLU 38 ARG 40 ASP 66 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1313 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 2 5 GLU 1 6 PHE 3 4 HIS 0 2 ILE 0 3 LYS 0 7 LEU 0 8 ASN 0 9 PRO 0 3 GLN 0 7 ARG 1 1 SER 0 3 VAL 0 2 TYR 0 1 Processing NMR model 10 Average value of CA-N-C-CB angle is 33.89 Standard deviation is 1.64 * 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 = 1313 old number = 0 * PHE 4 PHE 26 GLU 28 GLU 37 ARG 40 Total number of residues that need to be changed and total number of residues: ALA 0 10 ASP 0 5 GLU 2 6 PHE 2 4 HIS 0 2 ILE 0 3 LYS 0 7 LEU 0 8 ASN 0 9 PRO 0 3 GLN 0 7 ARG 1 1 SER 0 3 VAL 0 2 TYR 0 1 * NMR ensemble comprises 10 model structures * Program completed