May. 10, 23:03:07 2013 [ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ] The following checks were made on : ----------------------------------------- CLOSE CONTACTS ==> Distances smaller than 2.2 Angstroms are considered as close contacts for heavy atoms, 1.6 Angstroms for hydrogens. Chain Atom Res Seq Chain Atom Res Seq Mol_ID Distance ------------------------------------------------------------------------- A 2HG LYS 72 - B 2HG LYS 72 1 Dist = 1.34 B 1HG GLU 76 - B H HIS 78 13 Dist = 1.38 B 2HG2 THR 17 - B 1HG GLU 28 15 Dist = 1.39 B 3HD2 LEU 59 - B HD1 PHE 64 6 Dist = 1.40 B 2HD2 LEU 15 - B 2HG2 ILE 29 19 Dist = 1.40 A 2HG LYS 55 - B HA ILE 57 10 Dist = 1.40 B 2HD LYS 2 - B HE2 PHE 7 19 Dist = 1.40 A HA ASP 69 - A 1HE LYS 72 10 Dist = 1.43 B 2HG GLU 12 - B HG SER 33 11 Dist = 1.44 A 1HG ARG 44 - A 2HA GLY 56 17 Dist = 1.44 A HD2 PHE 7 - A 1HD2 ASN 35 15 Dist = 1.45 A 2HG LYS 72 - B 2HG LYS 72 6 Dist = 1.45 A 2HG MET 4 - A H GLU 6 4 Dist = 1.45 A 2HG LYS 72 - B 2HG LYS 72 15 Dist = 1.45 B HZ3 TRP 25 - B 1HA GLY 54 16 Dist = 1.46 A 1HG2 THR 17 - A 1HG GLU 28 2 Dist = 1.46 A 1HB PHE 34 - A 1HB ALA 37 2 Dist = 1.47 B 1HB SER 47 - B HA THR 51 7 Dist = 1.48 A 1HG ARG 44 - A 2HA GLY 56 6 Dist = 1.48 B 3HG2 THR 17 - B 1HG GLU 28 19 Dist = 1.49 B 1HH1 ARG 31 - B 1HB ALA 39 5 Dist = 1.50 A HD2 PHE 7 - A 1HD2 ASN 35 10 Dist = 1.50 A 2HB LEU 18 - B 1HB GLU 63 4 Dist = 1.50 A HD2 PHE 64 - B 1HD2 LEU 75 5 Dist = 1.50 A H THR 8 - A 1HB ASN 35 2 Dist = 1.50 B 2HB SER 47 - B 1HE LYS 52 12 Dist = 1.51 A OE2 GLU 63 - B 2HZ LYS 27 11 Dist = 1.53 A HZ3 TRP 25 - A 1HA GLY 54 17 Dist = 1.53 B 2HG GLU 12 - B HG SER 33 7 Dist = 1.53 B HA ASP 69 - B 1HE LYS 72 16 Dist = 1.54 A OE1 GLU 12 - A HG SER 33 2 Dist = 1.55 B 1HZ LYS 72 - B OE1 GLU 76 19 Dist = 1.55 A 1HD LYS 27 - B 1HG GLU 63 17 Dist = 1.55 B OD1 ASP 49 - B HG1 THR 51 13 Dist = 1.55 A HD1 HIS 14 - A OE2 GLU 28 20 Dist = 1.55 A 1HG GLU 63 - B HG SER 19 12 Dist = 1.56 A 3HZ LYS 72 - B OE1 GLU 76 1 Dist = 1.56 B HD1 PHE 7 - B 1HB ASN 35 17 Dist = 1.56 A 1HZ LYS 27 - B OE1 GLU 63 19 Dist = 1.56 A 2HB GLU 63 - B 2HB LEU 18 17 Dist = 1.56 A 2HZ LYS 27 - B OE1 GLU 63 7 Dist = 1.56 A OE2 GLU 76 - A HD1 HIS 79 10 Dist = 1.56 A HD1 HIS 14 - A OE1 GLU 28 4 Dist = 1.56 B OD1 ASP 69 - B 3HZ LYS 72 2 Dist = 1.56 B 1HB SER 60 - B 2HG GLU 63 10 Dist = 1.56 A 2HB LYS 55 - B 2HG1 ILE 57 10 Dist = 1.57 B 1HG1 ILE 29 - B 1HG1 ILE 43 12 Dist = 1.57 A OD1 ASP 42 - A HE ARG 44 19 Dist = 1.57 B 1HB ARG 44 - B HA LYS 55 17 Dist = 1.57 A 2HB LEU 75 - B 2HG1 VAL 68 5 Dist = 1.57 B 1HB GLU 10 - B 2HB SER 33 6 Dist = 1.58 A OD1 ASP 42 - A HE ARG 44 12 Dist = 1.58 B OD1 ASP 42 - B HE ARG 44 7 Dist = 1.58 A OE1 GLU 76 - B 3HZ LYS 72 3 Dist = 1.58 A 2HZ LYS 72 - B OE1 GLU 76 17 Dist = 1.58 A OD2 ASP 49 - A 2HZ LYS 52 9 Dist = 1.58 A HG1 THR 17 - A OE1 GLU 28 16 Dist = 1.58 A HD1 HIS 14 - A OE1 GLU 28 11 Dist = 1.58 B HE1 PHE 41 - B HA ASN 61 18 Dist = 1.58 A OE2 GLU 63 - B HG SER 19 4 Dist = 1.59 A 2HZ LYS 72 - B OE2 GLU 76 10 Dist = 1.59 B HE2 PHE 41 - B HA ASN 61 3 Dist = 1.59 A 1HZ LYS 27 - B OE1 GLU 63 20 Dist = 1.59 A OD1 ASP 42 - A 1HH2 ARG 44 4 Dist = 1.59 B OE2 GLU 76 - B HD1 HIS 78 14 Dist = 1.59 A OE1 GLU 76 - B 3HZ LYS 72 8 Dist = 1.59 A HD1 HIS 14 - A OE2 GLU 28 15 Dist = 1.59 A OE1 GLU 76 - B 2HZ LYS 72 4 Dist = 1.59 B 1HB LYS 23 - B HD1 TRP 25 20 Dist = 1.59 B HD1 HIS 14 - B OE1 GLU 28 14 Dist = 1.59 B HG SER 60 - B OE1 GLU 62 19 Dist = 1.59 A OE1 GLU 63 - B 2HZ LYS 27 10 Dist = 1.59 A OE1 GLU 76 - B 1HZ LYS 72 1 Dist = 1.59 A HD2 PHE 7 - A 1HD2 ASN 35 19 Dist = 1.60 B OE1 GLU 76 - B HE2 HIS 79 4 Dist = 1.60 B OD2 ASP 42 - B HG1 THR 58 18 Dist = 1.60 B HE1 PHE 41 - B HA ASN 61 8 Dist = 1.60 A 2HZ LYS 27 - B OE2 GLU 63 17 Dist = 1.60 B HD1 HIS 80 - B O HIS 82 9 Dist = 1.60 B HD1 PHE 7 - B 1HD2 ASN 35 3 Dist = 1.60 B HH2 TRP 25 - B HA LYS 52 18 Dist = 1.60 B HE2 HIS 14 - B OE2 GLU 28 18 Dist = 1.60 B OE2 GLU 76 - B HD1 HIS 78 9 Dist = 1.60 A OE2 GLU 63 - B 2HZ LYS 27 15 Dist = 1.60 A 2HG LYS 72 - B 1HE LYS 72 8 Dist = 1.60 A 3HG2 ILE 43 - B 3HD1 ILE 57 9 Dist = 1.60 DISTANCES AND ANGLES We have checked your intra and intermolecular distances and angles with the procedures currently in place at PDB: ==> Bond and angle checks are performed by first computing the average rms error for all bonds and angles relative to standard values for nucleotide units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc. 1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate Bond and Angle Parameters for X-ray protein structure refinement, Acta Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the dictionary values by more than six times this computed rms error is identified as an outlier. *** Covalent Bond Lengths: The RMS deviation for covalent bonds relative to the standard dictionary is 0.004 Angstroms The following table contains a list of the covalent bonds greater than 6.0*RMSD. Deviation Residue Chain Sequence Model AT1 - AT2 Bond Dictionary Name ID Number Distance Value ------------------------------------------------------------------------ -0.029 THR B 8 10 C - N 1.300 1.329 *** Covalent Angle Values: The RMS deviation for covalent angles relative to the standard dictionary is 0.6 degrees. The following table contains a list of the covalent bond angles greater than 6.0*RMSD. Deviation Residue Chain Sequence Model AT1 - AT2 - AT3 Bond Dictionary Name ID Number Angle Value -------------------------------------------------------------------------------- -4.0 HIS A 81 2 N - CA - C 107.2 111.2 -4.5 MET A 4 8 N - CA - C 106.7 111.2 -4.0 HIS A 78 11 N - CA - C 107.2 111.2 TORSION ANGLES The torsion angle distributions have been checked. The postscript file of the conformation rings showing the torsion angle distributions will be sent in a separate E-mail message. CHIRALITY The chirality has been checked. O1P, O2P, and hydrogen atoms which do not follow the convention defined in the IUBMB (Liebecq, C. Compendium of Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press: London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax, Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wüthrich, Recommendations for the Presentation of NMR Structures of Proteins and Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been standardized. Any other stereochemical violations are listed below. E/Z NOMENCLATURE E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs to be corrected to conform with the standard for E/Z orientation presented in [J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142]. Model Chain Residue Residue Atom Name Original Name Number Atom Name ----- ----- ------- ------- -------- --------- 1 A ASN 21 1HD2 1 A ASN 21 2HD2 1 A ASN 30 1HD2 1 A ASN 30 2HD2 1 A ASN 35 1HD2 1 A ASN 35 2HD2 1 A ASN 61 1HD2 1 A ASN 61 2HD2 1 A GLN 65 1HE2 1 A GLN 65 2HE2 1 A ASN 74 1HD2 1 A ASN 74 2HD2 1 B ASN 21 1HD2 1 B ASN 21 2HD2 1 B ASN 30 1HD2 1 B ASN 30 2HD2 1 B ASN 35 1HD2 1 B ASN 35 2HD2 1 B ASN 61 1HD2 1 B ASN 61 2HD2 1 B GLN 65 1HE2 1 B GLN 65 2HE2 1 B ASN 74 1HD2 1 B ASN 74 2HD2 2 A ASN 21 1HD2 2 A ASN 21 2HD2 2 A ASN 30 1HD2 2 A ASN 30 2HD2 2 A ASN 35 1HD2 2 A ASN 35 2HD2 2 A ASN 61 1HD2 2 A ASN 61 2HD2 2 A GLN 65 1HE2 2 A GLN 65 2HE2 2 A ASN 74 1HD2 2 A ASN 74 2HD2 2 B ASN 21 1HD2 2 B ASN 21 2HD2 2 B ASN 30 1HD2 2 B ASN 30 2HD2 2 B ASN 35 1HD2 2 B ASN 35 2HD2 2 B ASN 61 1HD2 2 B ASN 61 2HD2 2 B GLN 65 1HE2 2 B GLN 65 2HE2 2 B ASN 74 1HD2 2 B ASN 74 2HD2 3 A ASN 21 1HD2 3 A ASN 21 2HD2 3 A ASN 30 1HD2 3 A ASN 30 2HD2 3 A ASN 35 1HD2 3 A ASN 35 2HD2 3 A ASN 61 1HD2 3 A ASN 61 2HD2 3 A GLN 65 1HE2 3 A GLN 65 2HE2 3 A ASN 74 1HD2 3 A ASN 74 2HD2 3 B ASN 21 1HD2 3 B ASN 21 2HD2 3 B ASN 30 1HD2 3 B ASN 30 2HD2 3 B ASN 35 1HD2 3 B ASN 35 2HD2 3 B ASN 61 1HD2 3 B ASN 61 2HD2 3 B GLN 65 1HE2 3 B GLN 65 2HE2 3 B ASN 74 1HD2 3 B ASN 74 2HD2 4 A ASN 21 1HD2 4 A ASN 21 2HD2 4 A ASN 30 1HD2 4 A ASN 30 2HD2 4 A ASN 35 1HD2 4 A ASN 35 2HD2 4 A ASN 61 1HD2 4 A ASN 61 2HD2 4 A GLN 65 1HE2 4 A GLN 65 2HE2 4 A ASN 74 1HD2 4 A ASN 74 2HD2 4 B ASN 21 1HD2 4 B ASN 21 2HD2 4 B ASN 30 1HD2 4 B ASN 30 2HD2 4 B ASN 35 1HD2 4 B ASN 35 2HD2 4 B ASN 61 1HD2 4 B ASN 61 2HD2 4 B GLN 65 1HE2 4 B GLN 65 2HE2 4 B ASN 74 1HD2 4 B ASN 74 2HD2 5 A ASN 21 1HD2 5 A ASN 21 2HD2 5 A ASN 30 1HD2 5 A ASN 30 2HD2 5 A ASN 35 1HD2 5 A ASN 35 2HD2 5 A ASN 61 1HD2 5 A ASN 61 2HD2 5 A GLN 65 1HE2 5 A GLN 65 2HE2 5 A ASN 74 1HD2 5 A ASN 74 2HD2 5 B ASN 21 1HD2 5 B ASN 21 2HD2 5 B ASN 30 1HD2 5 B ASN 30 2HD2 5 B ASN 35 1HD2 5 B ASN 35 2HD2 5 B ASN 61 1HD2 5 B ASN 61 2HD2 5 B GLN 65 1HE2 5 B GLN 65 2HE2 5 B ASN 74 1HD2 5 B ASN 74 2HD2 6 A ASN 21 1HD2 6 A ASN 21 2HD2 6 A ASN 30 1HD2 6 A ASN 30 2HD2 6 A ASN 35 1HD2 6 A ASN 35 2HD2 6 A ASN 61 1HD2 6 A ASN 61 2HD2 6 A GLN 65 1HE2 6 A GLN 65 2HE2 6 A ASN 74 1HD2 6 A ASN 74 2HD2 6 B ASN 21 1HD2 6 B ASN 21 2HD2 6 B ASN 30 1HD2 6 B ASN 30 2HD2 6 B ASN 35 1HD2 6 B ASN 35 2HD2 6 B ASN 61 1HD2 6 B ASN 61 2HD2 6 B GLN 65 1HE2 6 B GLN 65 2HE2 6 B ASN 74 1HD2 6 B ASN 74 2HD2 7 A ASN 21 1HD2 7 A ASN 21 2HD2 7 A ASN 30 1HD2 7 A ASN 30 2HD2 7 A ASN 35 1HD2 7 A ASN 35 2HD2 7 A ASN 61 1HD2 7 A ASN 61 2HD2 7 A GLN 65 1HE2 7 A GLN 65 2HE2 7 A ASN 74 1HD2 7 A ASN 74 2HD2 7 B ASN 21 1HD2 7 B ASN 21 2HD2 7 B ASN 30 1HD2 7 B ASN 30 2HD2 7 B ASN 35 1HD2 7 B ASN 35 2HD2 7 B ASN 61 1HD2 7 B ASN 61 2HD2 7 B GLN 65 1HE2 7 B GLN 65 2HE2 7 B ASN 74 1HD2 7 B ASN 74 2HD2 8 A ASN 21 1HD2 8 A ASN 21 2HD2 8 A ASN 30 1HD2 8 A ASN 30 2HD2 8 A ASN 35 1HD2 8 A ASN 35 2HD2 8 A ASN 61 1HD2 8 A ASN 61 2HD2 8 A GLN 65 1HE2 8 A GLN 65 2HE2 8 A ASN 74 1HD2 8 A ASN 74 2HD2 8 B ASN 21 1HD2 8 B ASN 21 2HD2 8 B ASN 30 1HD2 8 B ASN 30 2HD2 8 B ASN 35 1HD2 8 B ASN 35 2HD2 8 B ASN 61 1HD2 8 B ASN 61 2HD2 8 B GLN 65 1HE2 8 B GLN 65 2HE2 8 B ASN 74 1HD2 8 B ASN 74 2HD2 9 A ASN 21 1HD2 9 A ASN 21 2HD2 9 A ASN 30 1HD2 9 A ASN 30 2HD2 9 A ASN 35 1HD2 9 A ASN 35 2HD2 9 A ASN 61 1HD2 9 A ASN 61 2HD2 9 A GLN 65 1HE2 9 A GLN 65 2HE2 9 A ASN 74 1HD2 9 A ASN 74 2HD2 9 B ASN 21 1HD2 9 B ASN 21 2HD2 9 B ASN 30 1HD2 9 B ASN 30 2HD2 9 B ASN 35 1HD2 9 B ASN 35 2HD2 9 B ASN 61 1HD2 9 B ASN 61 2HD2 9 B GLN 65 1HE2 9 B GLN 65 2HE2 9 B ASN 74 1HD2 9 B ASN 74 2HD2 10 A ASN 21 1HD2 10 A ASN 21 2HD2 10 A ASN 30 1HD2 10 A ASN 30 2HD2 10 A ASN 35 1HD2 10 A ASN 35 2HD2 10 A ASN 61 1HD2 10 A ASN 61 2HD2 10 A GLN 65 1HE2 10 A GLN 65 2HE2 10 A ASN 74 1HD2 10 A ASN 74 2HD2 10 B ASN 21 1HD2 10 B ASN 21 2HD2 10 B ASN 30 1HD2 10 B ASN 30 2HD2 10 B ASN 35 1HD2 10 B ASN 35 2HD2 10 B ASN 61 1HD2 10 B ASN 61 2HD2 10 B GLN 65 1HE2 10 B GLN 65 2HE2 10 B ASN 74 1HD2 10 B ASN 74 2HD2 11 A ASN 21 1HD2 11 A ASN 21 2HD2 11 A ASN 30 1HD2 11 A ASN 30 2HD2 11 A ASN 35 1HD2 11 A ASN 35 2HD2 11 A ASN 61 1HD2 11 A ASN 61 2HD2 11 A GLN 65 1HE2 11 A GLN 65 2HE2 11 A ASN 74 1HD2 11 A ASN 74 2HD2 11 B ASN 21 1HD2 11 B ASN 21 2HD2 11 B ASN 30 1HD2 11 B ASN 30 2HD2 11 B ASN 35 1HD2 11 B ASN 35 2HD2 11 B ASN 61 1HD2 11 B ASN 61 2HD2 11 B GLN 65 1HE2 11 B GLN 65 2HE2 11 B ASN 74 1HD2 11 B ASN 74 2HD2 12 A ASN 21 1HD2 12 A ASN 21 2HD2 12 A ASN 30 1HD2 12 A ASN 30 2HD2 12 A ASN 35 1HD2 12 A ASN 35 2HD2 12 A ASN 61 1HD2 12 A ASN 61 2HD2 12 A GLN 65 1HE2 12 A GLN 65 2HE2 12 A ASN 74 1HD2 12 A ASN 74 2HD2 12 B ASN 21 1HD2 12 B ASN 21 2HD2 12 B ASN 30 1HD2 12 B ASN 30 2HD2 12 B ASN 35 1HD2 12 B ASN 35 2HD2 12 B ASN 61 1HD2 12 B ASN 61 2HD2 12 B GLN 65 1HE2 12 B GLN 65 2HE2 12 B ASN 74 1HD2 12 B ASN 74 2HD2 13 A ASN 21 1HD2 13 A ASN 21 2HD2 13 A ASN 30 1HD2 13 A ASN 30 2HD2 13 A ASN 35 1HD2 13 A ASN 35 2HD2 13 A ASN 61 1HD2 13 A ASN 61 2HD2 13 A GLN 65 1HE2 13 A GLN 65 2HE2 13 A ASN 74 1HD2 13 A ASN 74 2HD2 13 B ASN 21 1HD2 13 B ASN 21 2HD2 13 B ASN 30 1HD2 13 B ASN 30 2HD2 13 B ASN 35 1HD2 13 B ASN 35 2HD2 13 B ASN 61 1HD2 13 B ASN 61 2HD2 13 B GLN 65 1HE2 13 B GLN 65 2HE2 13 B ASN 74 1HD2 13 B ASN 74 2HD2 14 A ASN 21 1HD2 14 A ASN 21 2HD2 14 A ASN 30 1HD2 14 A ASN 30 2HD2 14 A ASN 35 1HD2 14 A ASN 35 2HD2 14 A ASN 61 1HD2 14 A ASN 61 2HD2 14 A GLN 65 1HE2 14 A GLN 65 2HE2 14 A ASN 74 1HD2 14 A ASN 74 2HD2 14 B ASN 21 1HD2 14 B ASN 21 2HD2 14 B ASN 30 1HD2 14 B ASN 30 2HD2 14 B ASN 35 1HD2 14 B ASN 35 2HD2 14 B ASN 61 1HD2 14 B ASN 61 2HD2 14 B GLN 65 1HE2 14 B GLN 65 2HE2 14 B ASN 74 1HD2 14 B ASN 74 2HD2 15 A ASN 21 1HD2 15 A ASN 21 2HD2 15 A ASN 30 1HD2 15 A ASN 30 2HD2 15 A ASN 35 1HD2 15 A ASN 35 2HD2 15 A ASN 61 1HD2 15 A ASN 61 2HD2 15 A GLN 65 1HE2 15 A GLN 65 2HE2 15 A ASN 74 1HD2 15 A ASN 74 2HD2 15 B ASN 21 1HD2 15 B ASN 21 2HD2 15 B ASN 30 1HD2 15 B ASN 30 2HD2 15 B ASN 35 1HD2 15 B ASN 35 2HD2 15 B ASN 61 1HD2 15 B ASN 61 2HD2 15 B GLN 65 1HE2 15 B GLN 65 2HE2 15 B ASN 74 1HD2 15 B ASN 74 2HD2 16 A ASN 21 1HD2 16 A ASN 21 2HD2 16 A ASN 30 1HD2 16 A ASN 30 2HD2 16 A ASN 35 1HD2 16 A ASN 35 2HD2 16 A ASN 61 1HD2 16 A ASN 61 2HD2 16 A GLN 65 1HE2 16 A GLN 65 2HE2 16 A ASN 74 1HD2 16 A ASN 74 2HD2 16 B ASN 21 1HD2 16 B ASN 21 2HD2 16 B ASN 30 1HD2 16 B ASN 30 2HD2 16 B ASN 35 1HD2 16 B ASN 35 2HD2 16 B ASN 61 1HD2 16 B ASN 61 2HD2 16 B GLN 65 1HE2 16 B GLN 65 2HE2 16 B ASN 74 1HD2 16 B ASN 74 2HD2 17 A ASN 21 1HD2 17 A ASN 21 2HD2 17 A ASN 30 1HD2 17 A ASN 30 2HD2 17 A ASN 35 1HD2 17 A ASN 35 2HD2 17 A ASN 61 1HD2 17 A ASN 61 2HD2 17 A GLN 65 1HE2 17 A GLN 65 2HE2 17 A ASN 74 1HD2 17 A ASN 74 2HD2 17 B ASN 21 1HD2 17 B ASN 21 2HD2 17 B ASN 30 1HD2 17 B ASN 30 2HD2 17 B ASN 35 1HD2 17 B ASN 35 2HD2 17 B ASN 61 1HD2 17 B ASN 61 2HD2 17 B GLN 65 1HE2 17 B GLN 65 2HE2 17 B ASN 74 1HD2 17 B ASN 74 2HD2 18 A ASN 21 1HD2 18 A ASN 21 2HD2 18 A ASN 30 1HD2 18 A ASN 30 2HD2 18 A ASN 35 1HD2 18 A ASN 35 2HD2 18 A ASN 61 1HD2 18 A ASN 61 2HD2 18 A GLN 65 1HE2 18 A GLN 65 2HE2 18 A ASN 74 1HD2 18 A ASN 74 2HD2 18 B ASN 21 1HD2 18 B ASN 21 2HD2 18 B ASN 30 1HD2 18 B ASN 30 2HD2 18 B ASN 35 1HD2 18 B ASN 35 2HD2 18 B ASN 61 1HD2 18 B ASN 61 2HD2 18 B GLN 65 1HE2 18 B GLN 65 2HE2 18 B ASN 74 1HD2 18 B ASN 74 2HD2 19 A ASN 21 1HD2 19 A ASN 21 2HD2 19 A ASN 30 1HD2 19 A ASN 30 2HD2 19 A ASN 35 1HD2 19 A ASN 35 2HD2 19 A ASN 61 1HD2 19 A ASN 61 2HD2 19 A GLN 65 1HE2 19 A GLN 65 2HE2 19 A ASN 74 1HD2 19 A ASN 74 2HD2 19 B ASN 21 1HD2 19 B ASN 21 2HD2 19 B ASN 30 1HD2 19 B ASN 30 2HD2 19 B ASN 35 1HD2 19 B ASN 35 2HD2 19 B ASN 61 1HD2 19 B ASN 61 2HD2 19 B GLN 65 1HE2 19 B GLN 65 2HE2 19 B ASN 74 1HD2 19 B ASN 74 2HD2 20 A ASN 21 1HD2 20 A ASN 21 2HD2 20 A ASN 30 1HD2 20 A ASN 30 2HD2 20 A ASN 35 1HD2 20 A ASN 35 2HD2 20 A ASN 61 1HD2 20 A ASN 61 2HD2 20 A GLN 65 1HE2 20 A GLN 65 2HE2 20 A ASN 74 1HD2 20 A ASN 74 2HD2 20 B ASN 21 1HD2 20 B ASN 21 2HD2 20 B ASN 30 1HD2 20 B ASN 30 2HD2 20 B ASN 35 1HD2 20 B ASN 35 2HD2 20 B ASN 61 1HD2 20 B ASN 61 2HD2 20 B GLN 65 1HE2 20 B GLN 65 2HE2 20 B ASN 74 1HD2 20 B ASN 74 2HD2 OTHER IMPORTANT ISSUES ==> The following residues have missing atoms: RES MOD#C SEQ ATOMS GLU( 1 A 6) HE2 GLU( 1 A 10) HE2 GLU( 1 A 12) HE2 GLU( 1 A 13) HE2 GLU( 1 A 20) HE2 GLU( 1 A 22) HE2 GLU( 1 A 28) HE2 ASP( 1 A 42) HD2 ASP( 1 A 49) HD2 GLU( 1 A 62) HE2 GLU( 1 A 63) HE2 ASP( 1 A 69) HD2 GLU( 1 A 76) HE2 GLU( 1 B 6) HE2 GLU( 1 B 10) HE2 GLU( 1 B 12) HE2 GLU( 1 B 13) HE2 GLU( 1 B 20) HE2 GLU( 1 B 22) HE2 GLU( 1 B 28) HE2 ASP( 1 B 42) HD2 ASP( 1 B 49) HD2 GLU( 1 B 62) HE2 GLU( 1 B 63) HE2 ASP( 1 B 69) HD2 GLU( 1 B 76) HE2 GLU( 2 A 6) HE2 GLU( 2 A 10) HE2 GLU( 2 A 12) HE2 GLU( 2 A 13) HE2 GLU( 2 A 20) HE2 GLU( 2 A 22) HE2 GLU( 2 A 28) HE2 ASP( 2 A 42) HD2 ASP( 2 A 49) HD2 GLU( 2 A 62) HE2 GLU( 2 A 63) HE2 ASP( 2 A 69) HD2 GLU( 2 A 76) HE2 GLU( 2 B 6) HE2 GLU( 2 B 10) HE2 GLU( 2 B 12) HE2 GLU( 2 B 13) HE2 GLU( 2 B 20) HE2 GLU( 2 B 22) HE2 GLU( 2 B 28) HE2 ASP( 2 B 42) HD2 ASP( 2 B 49) HD2 GLU( 2 B 62) HE2 GLU( 2 B 63) HE2 ASP( 2 B 69) HD2 GLU( 2 B 76) HE2 GLU( 3 A 6) HE2 GLU( 3 A 10) HE2 GLU( 3 A 12) HE2 GLU( 3 A 13) HE2 GLU( 3 A 20) HE2 GLU( 3 A 22) HE2 GLU( 3 A 28) HE2 ASP( 3 A 42) HD2 ASP( 3 A 49) HD2 GLU( 3 A 62) HE2 GLU( 3 A 63) HE2 ASP( 3 A 69) HD2 GLU( 3 A 76) HE2 GLU( 3 B 6) HE2 GLU( 3 B 10) HE2 GLU( 3 B 12) HE2 GLU( 3 B 13) HE2 GLU( 3 B 20) HE2 GLU( 3 B 22) HE2 GLU( 3 B 28) HE2 ASP( 3 B 42) HD2 ASP( 3 B 49) HD2 GLU( 3 B 62) HE2 GLU( 3 B 63) HE2 ASP( 3 B 69) HD2 GLU( 3 B 76) HE2 GLU( 4 A 6) HE2 GLU( 4 A 10) HE2 GLU( 4 A 12) HE2 GLU( 4 A 13) HE2 GLU( 4 A 20) HE2 GLU( 4 A 22) HE2 GLU( 4 A 28) HE2 ASP( 4 A 42) HD2 ASP( 4 A 49) HD2 GLU( 4 A 62) HE2 GLU( 4 A 63) HE2 ASP( 4 A 69) HD2 GLU( 4 A 76) HE2 GLU( 4 B 6) HE2 GLU( 4 B 10) HE2 GLU( 4 B 12) HE2 GLU( 4 B 13) HE2 GLU( 4 B 20) HE2 GLU( 4 B 22) HE2 GLU( 4 B 28) HE2 ASP( 4 B 42) HD2 ASP( 4 B 49) HD2 GLU( 4 B 62) HE2 GLU( 4 B 63) HE2 ASP( 4 B 69) HD2 GLU( 4 B 76) HE2 GLU( 5 A 6) HE2 GLU( 5 A 10) HE2 GLU( 5 A 12) HE2 GLU( 5 A 13) HE2 GLU( 5 A 20) HE2 GLU( 5 A 22) HE2 GLU( 5 A 28) HE2 ASP( 5 A 42) HD2 ASP( 5 A 49) HD2 GLU( 5 A 62) HE2 GLU( 5 A 63) HE2 ASP( 5 A 69) HD2 GLU( 5 A 76) HE2 GLU( 5 B 6) HE2 GLU( 5 B 10) HE2 GLU( 5 B 12) HE2 GLU( 5 B 13) HE2 GLU( 5 B 20) HE2 GLU( 5 B 22) HE2 GLU( 5 B 28) HE2 ASP( 5 B 42) HD2 ASP( 5 B 49) HD2 GLU( 5 B 62) HE2 GLU( 5 B 63) HE2 ASP( 5 B 69) HD2 GLU( 5 B 76) HE2 GLU( 6 A 6) HE2 GLU( 6 A 10) HE2 GLU( 6 A 12) HE2 GLU( 6 A 13) HE2 GLU( 6 A 20) HE2 GLU( 6 A 22) HE2 GLU( 6 A 28) HE2 ASP( 6 A 42) HD2 ASP( 6 A 49) HD2 GLU( 6 A 62) HE2 GLU( 6 A 63) HE2 ASP( 6 A 69) HD2 GLU( 6 A 76) HE2 GLU( 6 B 6) HE2 GLU( 6 B 10) HE2 GLU( 6 B 12) HE2 GLU( 6 B 13) HE2 GLU( 6 B 20) HE2 GLU( 6 B 22) HE2 GLU( 6 B 28) HE2 ASP( 6 B 42) HD2 ASP( 6 B 49) HD2 GLU( 6 B 62) HE2 GLU( 6 B 63) HE2 ASP( 6 B 69) HD2 GLU( 6 B 76) HE2 GLU( 7 A 6) HE2 GLU( 7 A 10) HE2 GLU( 7 A 12) HE2 GLU( 7 A 13) HE2 GLU( 7 A 20) HE2 GLU( 7 A 22) HE2 GLU( 7 A 28) HE2 ASP( 7 A 42) HD2 ASP( 7 A 49) HD2 GLU( 7 A 62) HE2 GLU( 7 A 63) HE2 ASP( 7 A 69) HD2 GLU( 7 A 76) HE2 GLU( 7 B 6) HE2 GLU( 7 B 10) HE2 GLU( 7 B 12) HE2 GLU( 7 B 13) HE2 GLU( 7 B 20) HE2 GLU( 7 B 22) HE2 GLU( 7 B 28) HE2 ASP( 7 B 42) HD2 ASP( 7 B 49) HD2 GLU( 7 B 62) HE2 GLU( 7 B 63) HE2 ASP( 7 B 69) HD2 GLU( 7 B 76) HE2 GLU( 8 A 6) HE2 GLU( 8 A 10) HE2 GLU( 8 A 12) HE2 GLU( 8 A 13) HE2 GLU( 8 A 20) HE2 GLU( 8 A 22) HE2 GLU( 8 A 28) HE2 ASP( 8 A 42) HD2 ASP( 8 A 49) HD2 GLU( 8 A 62) HE2 GLU( 8 A 63) HE2 ASP( 8 A 69) HD2 GLU( 8 A 76) HE2 GLU( 8 B 6) HE2 GLU( 8 B 10) HE2 GLU( 8 B 12) HE2 GLU( 8 B 13) HE2 GLU( 8 B 20) HE2 GLU( 8 B 22) HE2 GLU( 8 B 28) HE2 ASP( 8 B 42) HD2 ASP( 8 B 49) HD2 GLU( 8 B 62) HE2 GLU( 8 B 63) HE2 ASP( 8 B 69) HD2 GLU( 8 B 76) HE2 GLU( 9 A 6) HE2 GLU( 9 A 10) HE2 GLU( 9 A 12) HE2 GLU( 9 A 13) HE2 GLU( 9 A 20) HE2 GLU( 9 A 22) HE2 GLU( 9 A 28) HE2 ASP( 9 A 42) HD2 ASP( 9 A 49) HD2 GLU( 9 A 62) HE2 GLU( 9 A 63) HE2 ASP( 9 A 69) HD2 GLU( 9 A 76) HE2 GLU( 9 B 6) HE2 GLU( 9 B 10) HE2 GLU( 9 B 12) HE2 GLU( 9 B 13) HE2 GLU( 9 B 20) HE2 GLU( 9 B 22) HE2 GLU( 9 B 28) HE2 ASP( 9 B 42) HD2 ASP( 9 B 49) HD2 GLU( 9 B 62) HE2 GLU( 9 B 63) HE2 ASP( 9 B 69) HD2 GLU( 9 B 76) HE2 GLU( 10 A 6) HE2 GLU( 10 A 10) HE2 GLU( 10 A 12) HE2 GLU( 10 A 13) HE2 GLU( 10 A 20) HE2 GLU( 10 A 22) HE2 GLU( 10 A 28) HE2 ASP( 10 A 42) HD2 ASP( 10 A 49) HD2 GLU( 10 A 62) HE2 GLU( 10 A 63) HE2 ASP( 10 A 69) HD2 GLU( 10 A 76) HE2 GLU( 10 B 6) HE2 GLU( 10 B 10) HE2 GLU( 10 B 12) HE2 GLU( 10 B 13) HE2 GLU( 10 B 20) HE2 GLU( 10 B 22) HE2 GLU( 10 B 28) HE2 ASP( 10 B 42) HD2 ASP( 10 B 49) HD2 GLU( 10 B 62) HE2 GLU( 10 B 63) HE2 ASP( 10 B 69) HD2 GLU( 10 B 76) HE2 GLU( 11 A 6) HE2 GLU( 11 A 10) HE2 GLU( 11 A 12) HE2 GLU( 11 A 13) HE2 GLU( 11 A 20) HE2 GLU( 11 A 22) HE2 GLU( 11 A 28) HE2 ASP( 11 A 42) HD2 ASP( 11 A 49) HD2 GLU( 11 A 62) HE2 GLU( 11 A 63) HE2 ASP( 11 A 69) HD2 GLU( 11 A 76) HE2 GLU( 11 B 6) HE2 GLU( 11 B 10) HE2 GLU( 11 B 12) HE2 GLU( 11 B 13) HE2 GLU( 11 B 20) HE2 GLU( 11 B 22) HE2 GLU( 11 B 28) HE2 ASP( 11 B 42) HD2 ASP( 11 B 49) HD2 GLU( 11 B 62) HE2 GLU( 11 B 63) HE2 ASP( 11 B 69) HD2 GLU( 11 B 76) HE2 GLU( 12 A 6) HE2 GLU( 12 A 10) HE2 GLU( 12 A 12) HE2 GLU( 12 A 13) HE2 GLU( 12 A 20) HE2 GLU( 12 A 22) HE2 GLU( 12 A 28) HE2 ASP( 12 A 42) HD2 ASP( 12 A 49) HD2 GLU( 12 A 62) HE2 GLU( 12 A 63) HE2 ASP( 12 A 69) HD2 GLU( 12 A 76) HE2 GLU( 12 B 6) HE2 GLU( 12 B 10) HE2 GLU( 12 B 12) HE2 GLU( 12 B 13) HE2 GLU( 12 B 20) HE2 GLU( 12 B 22) HE2 GLU( 12 B 28) HE2 ASP( 12 B 42) HD2 ASP( 12 B 49) HD2 GLU( 12 B 62) HE2 GLU( 12 B 63) HE2 ASP( 12 B 69) HD2 GLU( 12 B 76) HE2 GLU( 13 A 6) HE2 GLU( 13 A 10) HE2 GLU( 13 A 12) HE2 GLU( 13 A 13) HE2 GLU( 13 A 20) HE2 GLU( 13 A 22) HE2 GLU( 13 A 28) HE2 ASP( 13 A 42) HD2 ASP( 13 A 49) HD2 GLU( 13 A 62) HE2 GLU( 13 A 63) HE2 ASP( 13 A 69) HD2 GLU( 13 A 76) HE2 GLU( 13 B 6) HE2 GLU( 13 B 10) HE2 GLU( 13 B 12) HE2 GLU( 13 B 13) HE2 GLU( 13 B 20) HE2 GLU( 13 B 22) HE2 GLU( 13 B 28) HE2 ASP( 13 B 42) HD2 ASP( 13 B 49) HD2 GLU( 13 B 62) HE2 GLU( 13 B 63) HE2 ASP( 13 B 69) HD2 GLU( 13 B 76) HE2 GLU( 14 A 6) HE2 GLU( 14 A 10) HE2 GLU( 14 A 12) HE2 GLU( 14 A 13) HE2 GLU( 14 A 20) HE2 GLU( 14 A 22) HE2 GLU( 14 A 28) HE2 ASP( 14 A 42) HD2 ASP( 14 A 49) HD2 GLU( 14 A 62) HE2 GLU( 14 A 63) HE2 ASP( 14 A 69) HD2 GLU( 14 A 76) HE2 GLU( 14 B 6) HE2 GLU( 14 B 10) HE2 GLU( 14 B 12) HE2 GLU( 14 B 13) HE2 GLU( 14 B 20) HE2 GLU( 14 B 22) HE2 GLU( 14 B 28) HE2 ASP( 14 B 42) HD2 ASP( 14 B 49) HD2 GLU( 14 B 62) HE2 GLU( 14 B 63) HE2 ASP( 14 B 69) HD2 GLU( 14 B 76) HE2 GLU( 15 A 6) HE2 GLU( 15 A 10) HE2 GLU( 15 A 12) HE2 GLU( 15 A 13) HE2 GLU( 15 A 20) HE2 GLU( 15 A 22) HE2 GLU( 15 A 28) HE2 ASP( 15 A 42) HD2 ASP( 15 A 49) HD2 GLU( 15 A 62) HE2 GLU( 15 A 63) HE2 ASP( 15 A 69) HD2 GLU( 15 A 76) HE2 GLU( 15 B 6) HE2 GLU( 15 B 10) HE2 GLU( 15 B 12) HE2 GLU( 15 B 13) HE2 GLU( 15 B 20) HE2 GLU( 15 B 22) HE2 GLU( 15 B 28) HE2 ASP( 15 B 42) HD2 ASP( 15 B 49) HD2 GLU( 15 B 62) HE2 GLU( 15 B 63) HE2 ASP( 15 B 69) HD2 GLU( 15 B 76) HE2 GLU( 16 A 6) HE2 GLU( 16 A 10) HE2 GLU( 16 A 12) HE2 GLU( 16 A 13) HE2 GLU( 16 A 20) HE2 GLU( 16 A 22) HE2 GLU( 16 A 28) HE2 ASP( 16 A 42) HD2 ASP( 16 A 49) HD2 GLU( 16 A 62) HE2 GLU( 16 A 63) HE2 ASP( 16 A 69) HD2 GLU( 16 A 76) HE2 GLU( 16 B 6) HE2 GLU( 16 B 10) HE2 GLU( 16 B 12) HE2 GLU( 16 B 13) HE2 GLU( 16 B 20) HE2 GLU( 16 B 22) HE2 GLU( 16 B 28) HE2 ASP( 16 B 42) HD2 ASP( 16 B 49) HD2 GLU( 16 B 62) HE2 GLU( 16 B 63) HE2 ASP( 16 B 69) HD2 GLU( 16 B 76) HE2 GLU( 17 A 6) HE2 GLU( 17 A 10) HE2 GLU( 17 A 12) HE2 GLU( 17 A 13) HE2 GLU( 17 A 20) HE2 GLU( 17 A 22) HE2 GLU( 17 A 28) HE2 ASP( 17 A 42) HD2 ASP( 17 A 49) HD2 GLU( 17 A 62) HE2 GLU( 17 A 63) HE2 ASP( 17 A 69) HD2 GLU( 17 A 76) HE2 GLU( 17 B 6) HE2 GLU( 17 B 10) HE2 GLU( 17 B 12) HE2 GLU( 17 B 13) HE2 GLU( 17 B 20) HE2 GLU( 17 B 22) HE2 GLU( 17 B 28) HE2 ASP( 17 B 42) HD2 ASP( 17 B 49) HD2 GLU( 17 B 62) HE2 GLU( 17 B 63) HE2 ASP( 17 B 69) HD2 GLU( 17 B 76) HE2 GLU( 18 A 6) HE2 GLU( 18 A 10) HE2 GLU( 18 A 12) HE2 GLU( 18 A 13) HE2 GLU( 18 A 20) HE2 GLU( 18 A 22) HE2 GLU( 18 A 28) HE2 ASP( 18 A 42) HD2 ASP( 18 A 49) HD2 GLU( 18 A 62) HE2 GLU( 18 A 63) HE2 ASP( 18 A 69) HD2 GLU( 18 A 76) HE2 GLU( 18 B 6) HE2 GLU( 18 B 10) HE2 GLU( 18 B 12) HE2 GLU( 18 B 13) HE2 GLU( 18 B 20) HE2 GLU( 18 B 22) HE2 GLU( 18 B 28) HE2 ASP( 18 B 42) HD2 ASP( 18 B 49) HD2 GLU( 18 B 62) HE2 GLU( 18 B 63) HE2 ASP( 18 B 69) HD2 GLU( 18 B 76) HE2 GLU( 19 A 6) HE2 GLU( 19 A 10) HE2 GLU( 19 A 12) HE2 GLU( 19 A 13) HE2 GLU( 19 A 20) HE2 GLU( 19 A 22) HE2 GLU( 19 A 28) HE2 ASP( 19 A 42) HD2 ASP( 19 A 49) HD2 GLU( 19 A 62) HE2 GLU( 19 A 63) HE2 ASP( 19 A 69) HD2 GLU( 19 A 76) HE2 GLU( 19 B 6) HE2 GLU( 19 B 10) HE2 GLU( 19 B 12) HE2 GLU( 19 B 13) HE2 GLU( 19 B 20) HE2 GLU( 19 B 22) HE2 GLU( 19 B 28) HE2 ASP( 19 B 42) HD2 ASP( 19 B 49) HD2 GLU( 19 B 62) HE2 GLU( 19 B 63) HE2 ASP( 19 B 69) HD2 GLU( 19 B 76) HE2 GLU( 20 A 6) HE2 GLU( 20 A 10) HE2 GLU( 20 A 12) HE2 GLU( 20 A 13) HE2 GLU( 20 A 20) HE2 GLU( 20 A 22) HE2 GLU( 20 A 28) HE2 ASP( 20 A 42) HD2 ASP( 20 A 49) HD2 GLU( 20 A 62) HE2 GLU( 20 A 63) HE2 ASP( 20 A 69) HD2 GLU( 20 A 76) HE2 GLU( 20 B 6) HE2 GLU( 20 B 10) HE2 GLU( 20 B 12) HE2 GLU( 20 B 13) HE2 GLU( 20 B 20) HE2 GLU( 20 B 22) HE2 GLU( 20 B 28) HE2 ASP( 20 B 42) HD2 ASP( 20 B 49) HD2 GLU( 20 B 62) HE2 GLU( 20 B 63) HE2 ASP( 20 B 69) HD2 GLU( 20 B 76) HE2 ==> The following residues have extra atoms: RES MOD#C SEQ ATOMS HIS( 1 A 82) O2 HIS( 1 B 82) O2 HIS( 2 A 82) O2 HIS( 2 B 82) O2 HIS( 3 A 82) O2 HIS( 3 B 82) O2 HIS( 4 A 82) O2 HIS( 4 B 82) O2 HIS( 5 A 82) O2 HIS( 5 B 82) O2 HIS( 6 A 82) O2 HIS( 6 B 82) O2 HIS( 7 A 82) O2 HIS( 7 B 82) O2 HIS( 8 A 82) O2 HIS( 8 B 82) O2 HIS( 9 A 82) O2 HIS( 9 B 82) O2 HIS( 10 A 82) O2 HIS( 10 B 82) O2 HIS( 11 A 82) O2 HIS( 11 B 82) O2 HIS( 12 A 82) O2 HIS( 12 B 82) O2 HIS( 13 A 82) O2 HIS( 13 B 82) O2 HIS( 14 A 82) O2 HIS( 14 B 82) O2 HIS( 15 A 82) O2 HIS( 15 B 82) O2 HIS( 16 A 82) O2 HIS( 16 B 82) O2 HIS( 17 A 82) O2 HIS( 17 B 82) O2 HIS( 18 A 82) O2 HIS( 18 B 82) O2 HIS( 19 A 82) O2 HIS( 19 B 82) O2 HIS( 20 A 82) O2 HIS( 20 B 82) O2