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 33.47 Standard deviation is 1.35 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made * PHE 13 GLU 18 ARG 21 ARG 23 GLU 25 ARG 31 ARG 32 * ASP 39 ARG 43 TYR 47 GLU 59 ARG 62 GLU 71 GLU 72 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1689 old number = 0 * ARG 76 GLU 79 ARG 81 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 1 1 GLU 6 13 PHE 1 1 GLY 0 10 ILE 0 1 LYS 0 9 LEU 0 14 MET 0 1 ASN 0 1 PRO 0 3 ARG 8 8 SER 0 6 THR 0 7 VAL 0 8 TYR 1 2 Processing NMR model 2 Average value of CA-N-C-CB angle is 33.46 Standard deviation is 1.35 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made * ARG 21 ARG 23 GLU 25 ARG 31 ARG 32 ASP 39 ARG 43 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1689 old number = 0 * TYR 47 GLU 59 ARG 62 TYR 75 ARG 76 ARG 81 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 1 1 GLU 2 13 PHE 0 1 GLY 0 10 ILE 0 1 LYS 0 9 LEU 0 14 MET 0 1 ASN 0 1 PRO 0 3 ARG 8 8 SER 0 6 THR 0 7 VAL 0 8 TYR 2 2 Processing NMR model 3 Average value of CA-N-C-CB angle is 33.46 Standard deviation is 1.35 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made * ARG 21 ARG 23 ARG 31 ARG 32 ARG 43 GLU 52 ARG 62 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1689 old number = 0 * TYR 75 ARG 76 ARG 81 GLU 88 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 1 GLU 2 13 PHE 0 1 GLY 0 10 ILE 0 1 LYS 0 9 LEU 0 14 MET 0 1 ASN 0 1 PRO 0 3 ARG 8 8 SER 0 6 THR 0 7 VAL 0 8 TYR 1 2 Processing NMR model 4 Average value of CA-N-C-CB angle is 33.47 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 * GLU 6 PHE 13 GLU 18 ARG 21 ARG 23 ARG 31 ARG 32 * ARG 43 TYR 47 GLU 52 ARG 62 TYR 75 ARG 76 GLU 79 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1689 old number = 0 * ARG 81 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 1 GLU 4 13 PHE 1 1 GLY 0 10 ILE 0 1 LYS 0 9 LEU 0 14 MET 0 1 ASN 0 1 PRO 0 3 ARG 8 8 SER 0 6 THR 0 7 VAL 0 8 TYR 2 2 Processing NMR model 5 Average value of CA-N-C-CB angle is 33.46 Standard deviation is 1.35 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made * GLU 6 ARG 21 ARG 23 GLU 25 ARG 31 ARG 32 ASP 39 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1689 old number = 0 * ARG 43 ARG 62 GLU 72 ARG 76 ARG 81 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 1 1 GLU 3 13 PHE 0 1 GLY 0 10 ILE 0 1 LYS 0 9 LEU 0 14 MET 0 1 ASN 0 1 PRO 0 3 ARG 8 8 SER 0 6 THR 0 7 VAL 0 8 TYR 0 2 Processing NMR model 6 Average value of CA-N-C-CB angle is 33.47 Standard deviation is 1.35 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made * GLU 6 ARG 21 ARG 23 GLU 25 ARG 31 ARG 32 ARG 43 * ARG 62 GLU 71 GLU 72 GLU 73 TYR 75 ARG 76 ARG 81 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1689 old number = 0 * GLU 88 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 1 GLU 6 13 PHE 0 1 GLY 0 10 ILE 0 1 LYS 0 9 LEU 0 14 MET 0 1 ASN 0 1 PRO 0 3 ARG 8 8 SER 0 6 THR 0 7 VAL 0 8 TYR 1 2 Processing NMR model 7 Average value of CA-N-C-CB angle is 33.47 Standard deviation is 1.35 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made * GLU 6 GLU 18 ARG 21 ARG 23 ARG 31 ARG 32 ARG 43 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1689 old number = 0 * ARG 62 GLU 71 TYR 75 ARG 76 GLU 79 ARG 81 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 1 GLU 4 13 PHE 0 1 GLY 0 10 ILE 0 1 LYS 0 9 LEU 0 14 MET 0 1 ASN 0 1 PRO 0 3 ARG 8 8 SER 0 6 THR 0 7 VAL 0 8 TYR 1 2 Processing NMR model 8 Average value of CA-N-C-CB angle is 33.46 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 * ARG 21 ARG 23 ARG 31 ARG 32 ASP 39 ARG 43 TYR 47 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1689 old number = 0 * ARG 62 GLU 71 GLU 73 TYR 75 ARG 76 ARG 81 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 1 1 GLU 2 13 PHE 0 1 GLY 0 10 ILE 0 1 LYS 0 9 LEU 0 14 MET 0 1 ASN 0 1 PRO 0 3 ARG 8 8 SER 0 6 THR 0 7 VAL 0 8 TYR 2 2 Processing NMR model 9 Average value of CA-N-C-CB angle is 33.47 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 * GLU 2 ARG 21 ARG 23 GLU 24 GLU 25 ARG 31 ARG 32 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1689 old number = 0 * ARG 43 ARG 62 ARG 76 GLU 79 ARG 81 GLU 87 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 0 1 GLU 5 13 PHE 0 1 GLY 0 10 ILE 0 1 LYS 0 9 LEU 0 14 MET 0 1 ASN 0 1 PRO 0 3 ARG 8 8 SER 0 6 THR 0 7 VAL 0 8 TYR 0 2 Processing NMR model 10 Average value of CA-N-C-CB angle is 33.46 Standard deviation is 1.35 * Side chain atoms should be swapped for the following residues: * As this is an NMR ensemble the swap has not been made * GLU 2 PHE 13 ARG 21 ARG 23 GLU 24 ARG 31 ARG 32 * ASP 39 ARG 43 ARG 62 GLU 72 TYR 75 ARG 76 ARG 81 WARNING: Number of atoms/hetatms in new file differs from old file - new number = 1689 old number = 0 Total number of residues that need to be changed and total number of residues: ALA 0 7 ASP 1 1 GLU 3 13 PHE 1 1 GLY 0 10 ILE 0 1 LYS 0 9 LEU 0 14 MET 0 1 ASN 0 1 PRO 0 3 ARG 8 8 SER 0 6 THR 0 7 VAL 0 8 TYR 1 2 * NMR ensemble comprises 10 model structures * Program completed