May. 10, 22:12:46 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 HA CYS 40 - A HD1 HIS 43 10 Dist = 1.43 B 2HB LEU 45 - B 2HG ARG 54 4 Dist = 1.43 A 2HB ASP 31 - B HH TYR 7 3 Dist = 1.44 A 2HB ALA 62 - B 3HB ALA 62 7 Dist = 1.45 A HH TYR 7 - B 1HB ASP 31 9 Dist = 1.48 A 2HB ALA 62 - B 1HB ALA 62 6 Dist = 1.49 B 1HG GLU 59 - B 1HZ LYS 63 20 Dist = 1.49 A 3HD1 LEU 73 - B 2HB SER 51 5 Dist = 1.49 B 2HB LEU 45 - B 2HG ARG 54 18 Dist = 1.50 B 2HB LEU 45 - B 2HG ARG 54 9 Dist = 1.53 B HD1 HIS 26 - B 3HB ALA 28 6 Dist = 1.53 B 2HB LEU 45 - B 2HG ARG 54 15 Dist = 1.53 A HG LEU 73 - B 2HE2 GLN 55 11 Dist = 1.53 A 3HG2 ILE 19 - B 1HG2 ILE 19 20 Dist = 1.54 A 3HG2 VAL 22 - B 1HG2 VAL 22 6 Dist = 1.54 A OE1 GLU 18 - B HE2 HIS 26 2 Dist = 1.55 A 3HB ALA 2 - A 1HB SER 5 16 Dist = 1.56 A 2HZ LYS 48 - B OE2 GLU 24 3 Dist = 1.56 B 3HD1 LEU 23 - B 1HD2 LEU 37 18 Dist = 1.56 A 2HZ LYS 25 - B OE1 GLU 18 1 Dist = 1.56 A OE2 GLU 18 - B 2HZ LYS 25 7 Dist = 1.56 A 3HG2 ILE 19 - B 3HG2 ILE 19 3 Dist = 1.57 A OE1 GLU 18 - B HE2 HIS 26 5 Dist = 1.57 A OE2 GLU 18 - B HE2 HIS 26 20 Dist = 1.57 A HE2 HIS 26 - B OE1 GLU 18 19 Dist = 1.57 A 2HG2 ILE 19 - B 3HG2 ILE 19 10 Dist = 1.57 A OE2 GLU 18 - B HE2 HIS 26 12 Dist = 1.57 A OE2 GLU 18 - B HE2 HIS 26 3 Dist = 1.58 B 3HD1 LEU 23 - B 1HD2 LEU 37 3 Dist = 1.58 B OE2 GLU 59 - B 3HZ LYS 63 14 Dist = 1.58 A 2HD1 LEU 23 - A 1HD2 LEU 37 3 Dist = 1.58 B OE1 GLU 74 - B HD1 HIS 77 6 Dist = 1.58 A OE1 GLU 59 - A 3HZ LYS 63 14 Dist = 1.58 B OE1 GLU 74 - B HD1 HIS 76 7 Dist = 1.58 A 1HD1 LEU 37 - B HG CYS 40 3 Dist = 1.58 A 2HZ LYS 25 - B OE2 GLU 18 6 Dist = 1.59 A HE2 HIS 26 - B OE1 GLU 18 6 Dist = 1.59 A HD1 HIS 43 - A OE2 GLU 46 2 Dist = 1.59 A 1HD1 LEU 23 - A 1HD2 LEU 37 20 Dist = 1.59 A OE1 GLU 18 - B HE2 HIS 26 11 Dist = 1.59 A OE1 GLU 18 - B 1HZ LYS 25 3 Dist = 1.59 A HD1 HIS 26 - A 1HB ALA 28 1 Dist = 1.59 A 1HZ LYS 70 - B OE2 GLU 59 8 Dist = 1.59 A 1HZ LYS 25 - B OE2 GLU 18 19 Dist = 1.60 B 2HD1 LEU 23 - B 1HD2 LEU 37 13 Dist = 1.60 A OE2 GLU 18 - B 2HZ LYS 25 15 Dist = 1.60 A HE2 HIS 26 - B OE1 GLU 18 11 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 0.003 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 ------------------------------------------------------------------------ 0.024 TYR B 7 3 N - CA 1.482 1.458 0.025 LEU A 45 14 CA - CB 1.555 1.530 0.022 LEU A 45 14 CB - CG 1.552 1.530 0.021 ILE B 3 18 CA - CB 1.561 1.540 0.023 HIS B 76 18 N - CA 1.481 1.458 *** 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 -------------------------------------------------------------------------------- -4.1 HIS A 79 1 N - CA - C 107.1 111.2 4.4 TYR B 7 3 N - CA - CB 114.9 110.5 4.0 TYR B 7 3 C - N - CA 125.7 121.7 -4.4 HIS A 79 6 N - CA - C 106.8 111.2 -3.5 ILE A 3 9 N - CA - C 107.7 111.2 4.0 TYR A 7 10 C - N - CA 125.7 121.7 3.5 HIS A 43 10 CA - CB - CG 117.3 113.8 -3.8 HIS A 77 12 N - CA - C 107.4 111.2 4.1 HIS A 79 12 C - N - CA 125.8 121.7 3.4 LEU A 45 14 CA - CB - CG 119.7 116.3 -4.0 GLU A 46 17 CB - CA - C 106.1 110.1 -3.4 LYS A 6 18 N - CA - C 107.8 111.2 -3.5 TYR A 7 18 N - CA - C 107.7 111.2 3.5 HIS B 76 18 N - CA - C 114.7 111.2 4.3 HIS B 76 18 C - N - CA 126.0 121.7 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 GLN 4 1HE2 1 A GLN 4 2HE2 1 A ASN 9 1HD2 1 A ASN 9 2HD2 1 A GLN 11 1HE2 1 A GLN 11 2HE2 1 A ASN 39 1HD2 1 A ASN 39 2HD2 1 A GLN 55 1HE2 1 A GLN 55 2HE2 1 A GLN 60 1HE2 1 A GLN 60 2HE2 1 A GLN 67 1HE2 1 A GLN 67 2HE2 1 A ASN 72 1HD2 1 A ASN 72 2HD2 1 B GLN 4 1HE2 1 B GLN 4 2HE2 1 B ASN 9 1HD2 1 B ASN 9 2HD2 1 B GLN 11 1HE2 1 B GLN 11 2HE2 1 B ASN 39 1HD2 1 B ASN 39 2HD2 1 B GLN 55 1HE2 1 B GLN 55 2HE2 1 B GLN 60 1HE2 1 B GLN 60 2HE2 1 B GLN 67 1HE2 1 B GLN 67 2HE2 1 B ASN 72 1HD2 1 B ASN 72 2HD2 2 A GLN 4 1HE2 2 A GLN 4 2HE2 2 A ASN 9 1HD2 2 A ASN 9 2HD2 2 A GLN 11 1HE2 2 A GLN 11 2HE2 2 A ASN 39 1HD2 2 A ASN 39 2HD2 2 A GLN 55 1HE2 2 A GLN 55 2HE2 2 A GLN 60 1HE2 2 A GLN 60 2HE2 2 A GLN 67 1HE2 2 A GLN 67 2HE2 2 A ASN 72 1HD2 2 A ASN 72 2HD2 2 B GLN 4 1HE2 2 B GLN 4 2HE2 2 B ASN 9 1HD2 2 B ASN 9 2HD2 2 B GLN 11 1HE2 2 B GLN 11 2HE2 2 B ASN 39 1HD2 2 B ASN 39 2HD2 2 B GLN 55 1HE2 2 B GLN 55 2HE2 2 B GLN 60 1HE2 2 B GLN 60 2HE2 2 B GLN 67 1HE2 2 B GLN 67 2HE2 2 B ASN 72 1HD2 2 B ASN 72 2HD2 3 A GLN 4 1HE2 3 A GLN 4 2HE2 3 A ASN 9 1HD2 3 A ASN 9 2HD2 3 A GLN 11 1HE2 3 A GLN 11 2HE2 3 A ASN 39 1HD2 3 A ASN 39 2HD2 3 A GLN 55 1HE2 3 A GLN 55 2HE2 3 A GLN 60 1HE2 3 A GLN 60 2HE2 3 A GLN 67 1HE2 3 A GLN 67 2HE2 3 A ASN 72 1HD2 3 A ASN 72 2HD2 3 B GLN 4 1HE2 3 B GLN 4 2HE2 3 B ASN 9 1HD2 3 B ASN 9 2HD2 3 B GLN 11 1HE2 3 B GLN 11 2HE2 3 B ASN 39 1HD2 3 B ASN 39 2HD2 3 B GLN 55 1HE2 3 B GLN 55 2HE2 3 B GLN 60 1HE2 3 B GLN 60 2HE2 3 B GLN 67 1HE2 3 B GLN 67 2HE2 3 B ASN 72 1HD2 3 B ASN 72 2HD2 4 A GLN 4 1HE2 4 A GLN 4 2HE2 4 A ASN 9 1HD2 4 A ASN 9 2HD2 4 A GLN 11 1HE2 4 A GLN 11 2HE2 4 A ASN 39 1HD2 4 A ASN 39 2HD2 4 A GLN 55 1HE2 4 A GLN 55 2HE2 4 A GLN 60 1HE2 4 A GLN 60 2HE2 4 A GLN 67 1HE2 4 A GLN 67 2HE2 4 A ASN 72 1HD2 4 A ASN 72 2HD2 4 B GLN 4 1HE2 4 B GLN 4 2HE2 4 B ASN 9 1HD2 4 B ASN 9 2HD2 4 B GLN 11 1HE2 4 B GLN 11 2HE2 4 B ASN 39 1HD2 4 B ASN 39 2HD2 4 B GLN 55 1HE2 4 B GLN 55 2HE2 4 B GLN 60 1HE2 4 B GLN 60 2HE2 4 B GLN 67 1HE2 4 B GLN 67 2HE2 4 B ASN 72 1HD2 4 B ASN 72 2HD2 5 A GLN 4 1HE2 5 A GLN 4 2HE2 5 A ASN 9 1HD2 5 A ASN 9 2HD2 5 A GLN 11 1HE2 5 A GLN 11 2HE2 5 A ASN 39 1HD2 5 A ASN 39 2HD2 5 A GLN 55 1HE2 5 A GLN 55 2HE2 5 A GLN 60 1HE2 5 A GLN 60 2HE2 5 A GLN 67 1HE2 5 A GLN 67 2HE2 5 A ASN 72 1HD2 5 A ASN 72 2HD2 5 B GLN 4 1HE2 5 B GLN 4 2HE2 5 B ASN 9 1HD2 5 B ASN 9 2HD2 5 B GLN 11 1HE2 5 B GLN 11 2HE2 5 B ASN 39 1HD2 5 B ASN 39 2HD2 5 B GLN 55 1HE2 5 B GLN 55 2HE2 5 B GLN 60 1HE2 5 B GLN 60 2HE2 5 B GLN 67 1HE2 5 B GLN 67 2HE2 5 B ASN 72 1HD2 5 B ASN 72 2HD2 6 A GLN 4 1HE2 6 A GLN 4 2HE2 6 A ASN 9 1HD2 6 A ASN 9 2HD2 6 A GLN 11 1HE2 6 A GLN 11 2HE2 6 A ASN 39 1HD2 6 A ASN 39 2HD2 6 A GLN 55 1HE2 6 A GLN 55 2HE2 6 A GLN 60 1HE2 6 A GLN 60 2HE2 6 A GLN 67 1HE2 6 A GLN 67 2HE2 6 A ASN 72 1HD2 6 A ASN 72 2HD2 6 B GLN 4 1HE2 6 B GLN 4 2HE2 6 B ASN 9 1HD2 6 B ASN 9 2HD2 6 B GLN 11 1HE2 6 B GLN 11 2HE2 6 B ASN 39 1HD2 6 B ASN 39 2HD2 6 B GLN 55 1HE2 6 B GLN 55 2HE2 6 B GLN 60 1HE2 6 B GLN 60 2HE2 6 B GLN 67 1HE2 6 B GLN 67 2HE2 6 B ASN 72 1HD2 6 B ASN 72 2HD2 7 A GLN 4 1HE2 7 A GLN 4 2HE2 7 A ASN 9 1HD2 7 A ASN 9 2HD2 7 A GLN 11 1HE2 7 A GLN 11 2HE2 7 A ASN 39 1HD2 7 A ASN 39 2HD2 7 A GLN 55 1HE2 7 A GLN 55 2HE2 7 A GLN 60 1HE2 7 A GLN 60 2HE2 7 A GLN 67 1HE2 7 A GLN 67 2HE2 7 A ASN 72 1HD2 7 A ASN 72 2HD2 7 B GLN 4 1HE2 7 B GLN 4 2HE2 7 B ASN 9 1HD2 7 B ASN 9 2HD2 7 B GLN 11 1HE2 7 B GLN 11 2HE2 7 B ASN 39 1HD2 7 B ASN 39 2HD2 7 B GLN 55 1HE2 7 B GLN 55 2HE2 7 B GLN 60 1HE2 7 B GLN 60 2HE2 7 B GLN 67 1HE2 7 B GLN 67 2HE2 7 B ASN 72 1HD2 7 B ASN 72 2HD2 8 A GLN 4 1HE2 8 A GLN 4 2HE2 8 A ASN 9 1HD2 8 A ASN 9 2HD2 8 A GLN 11 1HE2 8 A GLN 11 2HE2 8 A ASN 39 1HD2 8 A ASN 39 2HD2 8 A GLN 55 1HE2 8 A GLN 55 2HE2 8 A GLN 60 1HE2 8 A GLN 60 2HE2 8 A GLN 67 1HE2 8 A GLN 67 2HE2 8 A ASN 72 1HD2 8 A ASN 72 2HD2 8 B GLN 4 1HE2 8 B GLN 4 2HE2 8 B ASN 9 1HD2 8 B ASN 9 2HD2 8 B GLN 11 1HE2 8 B GLN 11 2HE2 8 B ASN 39 1HD2 8 B ASN 39 2HD2 8 B GLN 55 1HE2 8 B GLN 55 2HE2 8 B GLN 60 1HE2 8 B GLN 60 2HE2 8 B GLN 67 1HE2 8 B GLN 67 2HE2 8 B ASN 72 1HD2 8 B ASN 72 2HD2 9 A GLN 4 1HE2 9 A GLN 4 2HE2 9 A ASN 9 1HD2 9 A ASN 9 2HD2 9 A GLN 11 1HE2 9 A GLN 11 2HE2 9 A ASN 39 1HD2 9 A ASN 39 2HD2 9 A GLN 55 1HE2 9 A GLN 55 2HE2 9 A GLN 60 1HE2 9 A GLN 60 2HE2 9 A GLN 67 1HE2 9 A GLN 67 2HE2 9 A ASN 72 1HD2 9 A ASN 72 2HD2 9 B GLN 4 1HE2 9 B GLN 4 2HE2 9 B ASN 9 1HD2 9 B ASN 9 2HD2 9 B GLN 11 1HE2 9 B GLN 11 2HE2 9 B ASN 39 1HD2 9 B ASN 39 2HD2 9 B GLN 55 1HE2 9 B GLN 55 2HE2 9 B GLN 60 1HE2 9 B GLN 60 2HE2 9 B GLN 67 1HE2 9 B GLN 67 2HE2 9 B ASN 72 1HD2 9 B ASN 72 2HD2 10 A GLN 4 1HE2 10 A GLN 4 2HE2 10 A ASN 9 1HD2 10 A ASN 9 2HD2 10 A GLN 11 1HE2 10 A GLN 11 2HE2 10 A ASN 39 1HD2 10 A ASN 39 2HD2 10 A GLN 55 1HE2 10 A GLN 55 2HE2 10 A GLN 60 1HE2 10 A GLN 60 2HE2 10 A GLN 67 1HE2 10 A GLN 67 2HE2 10 A ASN 72 1HD2 10 A ASN 72 2HD2 10 B GLN 4 1HE2 10 B GLN 4 2HE2 10 B ASN 9 1HD2 10 B ASN 9 2HD2 10 B GLN 11 1HE2 10 B GLN 11 2HE2 10 B ASN 39 1HD2 10 B ASN 39 2HD2 10 B GLN 55 1HE2 10 B GLN 55 2HE2 10 B GLN 60 1HE2 10 B GLN 60 2HE2 10 B GLN 67 1HE2 10 B GLN 67 2HE2 10 B ASN 72 1HD2 10 B ASN 72 2HD2 11 A GLN 4 1HE2 11 A GLN 4 2HE2 11 A ASN 9 1HD2 11 A ASN 9 2HD2 11 A GLN 11 1HE2 11 A GLN 11 2HE2 11 A ASN 39 1HD2 11 A ASN 39 2HD2 11 A GLN 55 1HE2 11 A GLN 55 2HE2 11 A GLN 60 1HE2 11 A GLN 60 2HE2 11 A GLN 67 1HE2 11 A GLN 67 2HE2 11 A ASN 72 1HD2 11 A ASN 72 2HD2 11 B GLN 4 1HE2 11 B GLN 4 2HE2 11 B ASN 9 1HD2 11 B ASN 9 2HD2 11 B GLN 11 1HE2 11 B GLN 11 2HE2 11 B ASN 39 1HD2 11 B ASN 39 2HD2 11 B GLN 55 1HE2 11 B GLN 55 2HE2 11 B GLN 60 1HE2 11 B GLN 60 2HE2 11 B GLN 67 1HE2 11 B GLN 67 2HE2 11 B ASN 72 1HD2 11 B ASN 72 2HD2 12 A GLN 4 1HE2 12 A GLN 4 2HE2 12 A ASN 9 1HD2 12 A ASN 9 2HD2 12 A GLN 11 1HE2 12 A GLN 11 2HE2 12 A ASN 39 1HD2 12 A ASN 39 2HD2 12 A GLN 55 1HE2 12 A GLN 55 2HE2 12 A GLN 60 1HE2 12 A GLN 60 2HE2 12 A GLN 67 1HE2 12 A GLN 67 2HE2 12 A ASN 72 1HD2 12 A ASN 72 2HD2 12 B GLN 4 1HE2 12 B GLN 4 2HE2 12 B ASN 9 1HD2 12 B ASN 9 2HD2 12 B GLN 11 1HE2 12 B GLN 11 2HE2 12 B ASN 39 1HD2 12 B ASN 39 2HD2 12 B GLN 55 1HE2 12 B GLN 55 2HE2 12 B GLN 60 1HE2 12 B GLN 60 2HE2 12 B GLN 67 1HE2 12 B GLN 67 2HE2 12 B ASN 72 1HD2 12 B ASN 72 2HD2 13 A GLN 4 1HE2 13 A GLN 4 2HE2 13 A ASN 9 1HD2 13 A ASN 9 2HD2 13 A GLN 11 1HE2 13 A GLN 11 2HE2 13 A ASN 39 1HD2 13 A ASN 39 2HD2 13 A GLN 55 1HE2 13 A GLN 55 2HE2 13 A GLN 60 1HE2 13 A GLN 60 2HE2 13 A GLN 67 1HE2 13 A GLN 67 2HE2 13 A ASN 72 1HD2 13 A ASN 72 2HD2 13 B GLN 4 1HE2 13 B GLN 4 2HE2 13 B ASN 9 1HD2 13 B ASN 9 2HD2 13 B GLN 11 1HE2 13 B GLN 11 2HE2 13 B ASN 39 1HD2 13 B ASN 39 2HD2 13 B GLN 55 1HE2 13 B GLN 55 2HE2 13 B GLN 60 1HE2 13 B GLN 60 2HE2 13 B GLN 67 1HE2 13 B GLN 67 2HE2 13 B ASN 72 1HD2 13 B ASN 72 2HD2 14 A GLN 4 1HE2 14 A GLN 4 2HE2 14 A ASN 9 1HD2 14 A ASN 9 2HD2 14 A GLN 11 1HE2 14 A GLN 11 2HE2 14 A ASN 39 1HD2 14 A ASN 39 2HD2 14 A GLN 55 1HE2 14 A GLN 55 2HE2 14 A GLN 60 1HE2 14 A GLN 60 2HE2 14 A GLN 67 1HE2 14 A GLN 67 2HE2 14 A ASN 72 1HD2 14 A ASN 72 2HD2 14 B GLN 4 1HE2 14 B GLN 4 2HE2 14 B ASN 9 1HD2 14 B ASN 9 2HD2 14 B GLN 11 1HE2 14 B GLN 11 2HE2 14 B ASN 39 1HD2 14 B ASN 39 2HD2 14 B GLN 55 1HE2 14 B GLN 55 2HE2 14 B GLN 60 1HE2 14 B GLN 60 2HE2 14 B GLN 67 1HE2 14 B GLN 67 2HE2 14 B ASN 72 1HD2 14 B ASN 72 2HD2 15 A GLN 4 1HE2 15 A GLN 4 2HE2 15 A ASN 9 1HD2 15 A ASN 9 2HD2 15 A GLN 11 1HE2 15 A GLN 11 2HE2 15 A ASN 39 1HD2 15 A ASN 39 2HD2 15 A GLN 55 1HE2 15 A GLN 55 2HE2 15 A GLN 60 1HE2 15 A GLN 60 2HE2 15 A GLN 67 1HE2 15 A GLN 67 2HE2 15 A ASN 72 1HD2 15 A ASN 72 2HD2 15 B GLN 4 1HE2 15 B GLN 4 2HE2 15 B ASN 9 1HD2 15 B ASN 9 2HD2 15 B GLN 11 1HE2 15 B GLN 11 2HE2 15 B ASN 39 1HD2 15 B ASN 39 2HD2 15 B GLN 55 1HE2 15 B GLN 55 2HE2 15 B GLN 60 1HE2 15 B GLN 60 2HE2 15 B GLN 67 1HE2 15 B GLN 67 2HE2 15 B ASN 72 1HD2 15 B ASN 72 2HD2 16 A GLN 4 1HE2 16 A GLN 4 2HE2 16 A ASN 9 1HD2 16 A ASN 9 2HD2 16 A GLN 11 1HE2 16 A GLN 11 2HE2 16 A ASN 39 1HD2 16 A ASN 39 2HD2 16 A GLN 55 1HE2 16 A GLN 55 2HE2 16 A GLN 60 1HE2 16 A GLN 60 2HE2 16 A GLN 67 1HE2 16 A GLN 67 2HE2 16 A ASN 72 1HD2 16 A ASN 72 2HD2 16 B GLN 4 1HE2 16 B GLN 4 2HE2 16 B ASN 9 1HD2 16 B ASN 9 2HD2 16 B GLN 11 1HE2 16 B GLN 11 2HE2 16 B ASN 39 1HD2 16 B ASN 39 2HD2 16 B GLN 55 1HE2 16 B GLN 55 2HE2 16 B GLN 60 1HE2 16 B GLN 60 2HE2 16 B GLN 67 1HE2 16 B GLN 67 2HE2 16 B ASN 72 1HD2 16 B ASN 72 2HD2 17 A GLN 4 1HE2 17 A GLN 4 2HE2 17 A ASN 9 1HD2 17 A ASN 9 2HD2 17 A GLN 11 1HE2 17 A GLN 11 2HE2 17 A ASN 39 1HD2 17 A ASN 39 2HD2 17 A GLN 55 1HE2 17 A GLN 55 2HE2 17 A GLN 60 1HE2 17 A GLN 60 2HE2 17 A GLN 67 1HE2 17 A GLN 67 2HE2 17 A ASN 72 1HD2 17 A ASN 72 2HD2 17 B GLN 4 1HE2 17 B GLN 4 2HE2 17 B ASN 9 1HD2 17 B ASN 9 2HD2 17 B GLN 11 1HE2 17 B GLN 11 2HE2 17 B ASN 39 1HD2 17 B ASN 39 2HD2 17 B GLN 55 1HE2 17 B GLN 55 2HE2 17 B GLN 60 1HE2 17 B GLN 60 2HE2 17 B GLN 67 1HE2 17 B GLN 67 2HE2 17 B ASN 72 1HD2 17 B ASN 72 2HD2 18 A GLN 4 1HE2 18 A GLN 4 2HE2 18 A ASN 9 1HD2 18 A ASN 9 2HD2 18 A GLN 11 1HE2 18 A GLN 11 2HE2 18 A ASN 39 1HD2 18 A ASN 39 2HD2 18 A GLN 55 1HE2 18 A GLN 55 2HE2 18 A GLN 60 1HE2 18 A GLN 60 2HE2 18 A GLN 67 1HE2 18 A GLN 67 2HE2 18 A ASN 72 1HD2 18 A ASN 72 2HD2 18 B GLN 4 1HE2 18 B GLN 4 2HE2 18 B ASN 9 1HD2 18 B ASN 9 2HD2 18 B GLN 11 1HE2 18 B GLN 11 2HE2 18 B ASN 39 1HD2 18 B ASN 39 2HD2 18 B GLN 55 1HE2 18 B GLN 55 2HE2 18 B GLN 60 1HE2 18 B GLN 60 2HE2 18 B GLN 67 1HE2 18 B GLN 67 2HE2 18 B ASN 72 1HD2 18 B ASN 72 2HD2 19 A GLN 4 1HE2 19 A GLN 4 2HE2 19 A ASN 9 1HD2 19 A ASN 9 2HD2 19 A GLN 11 1HE2 19 A GLN 11 2HE2 19 A ASN 39 1HD2 19 A ASN 39 2HD2 19 A GLN 55 1HE2 19 A GLN 55 2HE2 19 A GLN 60 1HE2 19 A GLN 60 2HE2 19 A GLN 67 1HE2 19 A GLN 67 2HE2 19 A ASN 72 1HD2 19 A ASN 72 2HD2 19 B GLN 4 1HE2 19 B GLN 4 2HE2 19 B ASN 9 1HD2 19 B ASN 9 2HD2 19 B GLN 11 1HE2 19 B GLN 11 2HE2 19 B ASN 39 1HD2 19 B ASN 39 2HD2 19 B GLN 55 1HE2 19 B GLN 55 2HE2 19 B GLN 60 1HE2 19 B GLN 60 2HE2 19 B GLN 67 1HE2 19 B GLN 67 2HE2 19 B ASN 72 1HD2 19 B ASN 72 2HD2 20 A GLN 4 1HE2 20 A GLN 4 2HE2 20 A ASN 9 1HD2 20 A ASN 9 2HD2 20 A GLN 11 1HE2 20 A GLN 11 2HE2 20 A ASN 39 1HD2 20 A ASN 39 2HD2 20 A GLN 55 1HE2 20 A GLN 55 2HE2 20 A GLN 60 1HE2 20 A GLN 60 2HE2 20 A GLN 67 1HE2 20 A GLN 67 2HE2 20 A ASN 72 1HD2 20 A ASN 72 2HD2 20 B GLN 4 1HE2 20 B GLN 4 2HE2 20 B ASN 9 1HD2 20 B ASN 9 2HD2 20 B GLN 11 1HE2 20 B GLN 11 2HE2 20 B ASN 39 1HD2 20 B ASN 39 2HD2 20 B GLN 55 1HE2 20 B GLN 55 2HE2 20 B GLN 60 1HE2 20 B GLN 60 2HE2 20 B GLN 67 1HE2 20 B GLN 67 2HE2 20 B ASN 72 1HD2 20 B ASN 72 2HD2 OTHER IMPORTANT ISSUES ==> The following residues have missing atoms: RES MOD#C SEQ ATOMS GLU( 1 A 13) HE2 GLU( 1 A 18) HE2 GLU( 1 A 24) HE2 ASP( 1 A 31) HD2 GLU( 1 A 46) HE2 GLU( 1 A 52) HE2 GLU( 1 A 59) HE2 GLU( 1 A 74) HE2 GLU( 1 B 13) HE2 GLU( 1 B 18) HE2 GLU( 1 B 24) HE2 ASP( 1 B 31) HD2 GLU( 1 B 46) HE2 GLU( 1 B 52) HE2 GLU( 1 B 59) HE2 GLU( 1 B 74) HE2 GLU( 2 A 13) HE2 GLU( 2 A 18) HE2 GLU( 2 A 24) HE2 ASP( 2 A 31) HD2 GLU( 2 A 46) HE2 GLU( 2 A 52) HE2 GLU( 2 A 59) HE2 GLU( 2 A 74) HE2 GLU( 2 B 13) HE2 GLU( 2 B 18) HE2 GLU( 2 B 24) HE2 ASP( 2 B 31) HD2 GLU( 2 B 46) HE2 GLU( 2 B 52) HE2 GLU( 2 B 59) HE2 GLU( 2 B 74) HE2 GLU( 3 A 13) HE2 GLU( 3 A 18) HE2 GLU( 3 A 24) HE2 ASP( 3 A 31) HD2 GLU( 3 A 46) HE2 GLU( 3 A 52) HE2 GLU( 3 A 59) HE2 GLU( 3 A 74) HE2 GLU( 3 B 13) HE2 GLU( 3 B 18) HE2 GLU( 3 B 24) HE2 ASP( 3 B 31) HD2 GLU( 3 B 46) HE2 GLU( 3 B 52) HE2 GLU( 3 B 59) HE2 GLU( 3 B 74) HE2 GLU( 4 A 13) HE2 GLU( 4 A 18) HE2 GLU( 4 A 24) HE2 ASP( 4 A 31) HD2 GLU( 4 A 46) HE2 GLU( 4 A 52) HE2 GLU( 4 A 59) HE2 GLU( 4 A 74) HE2 GLU( 4 B 13) HE2 GLU( 4 B 18) HE2 GLU( 4 B 24) HE2 ASP( 4 B 31) HD2 GLU( 4 B 46) HE2 GLU( 4 B 52) HE2 GLU( 4 B 59) HE2 GLU( 4 B 74) HE2 GLU( 5 A 13) HE2 GLU( 5 A 18) HE2 GLU( 5 A 24) HE2 ASP( 5 A 31) HD2 GLU( 5 A 46) HE2 GLU( 5 A 52) HE2 GLU( 5 A 59) HE2 GLU( 5 A 74) HE2 GLU( 5 B 13) HE2 GLU( 5 B 18) HE2 GLU( 5 B 24) HE2 ASP( 5 B 31) HD2 GLU( 5 B 46) HE2 GLU( 5 B 52) HE2 GLU( 5 B 59) HE2 GLU( 5 B 74) HE2 GLU( 6 A 13) HE2 GLU( 6 A 18) HE2 GLU( 6 A 24) HE2 ASP( 6 A 31) HD2 GLU( 6 A 46) HE2 GLU( 6 A 52) HE2 GLU( 6 A 59) HE2 GLU( 6 A 74) HE2 GLU( 6 B 13) HE2 GLU( 6 B 18) HE2 GLU( 6 B 24) HE2 ASP( 6 B 31) HD2 GLU( 6 B 46) HE2 GLU( 6 B 52) HE2 GLU( 6 B 59) HE2 GLU( 6 B 74) HE2 GLU( 7 A 13) HE2 GLU( 7 A 18) HE2 GLU( 7 A 24) HE2 ASP( 7 A 31) HD2 GLU( 7 A 46) HE2 GLU( 7 A 52) HE2 GLU( 7 A 59) HE2 GLU( 7 A 74) HE2 GLU( 7 B 13) HE2 GLU( 7 B 18) HE2 GLU( 7 B 24) HE2 ASP( 7 B 31) HD2 GLU( 7 B 46) HE2 GLU( 7 B 52) HE2 GLU( 7 B 59) HE2 GLU( 7 B 74) HE2 GLU( 8 A 13) HE2 GLU( 8 A 18) HE2 GLU( 8 A 24) HE2 ASP( 8 A 31) HD2 GLU( 8 A 46) HE2 GLU( 8 A 52) HE2 GLU( 8 A 59) HE2 GLU( 8 A 74) HE2 GLU( 8 B 13) HE2 GLU( 8 B 18) HE2 GLU( 8 B 24) HE2 ASP( 8 B 31) HD2 GLU( 8 B 46) HE2 GLU( 8 B 52) HE2 GLU( 8 B 59) HE2 GLU( 8 B 74) HE2 GLU( 9 A 13) HE2 GLU( 9 A 18) HE2 GLU( 9 A 24) HE2 ASP( 9 A 31) HD2 GLU( 9 A 46) HE2 GLU( 9 A 52) HE2 GLU( 9 A 59) HE2 GLU( 9 A 74) HE2 GLU( 9 B 13) HE2 GLU( 9 B 18) HE2 GLU( 9 B 24) HE2 ASP( 9 B 31) HD2 GLU( 9 B 46) HE2 GLU( 9 B 52) HE2 GLU( 9 B 59) HE2 GLU( 9 B 74) HE2 GLU( 10 A 13) HE2 GLU( 10 A 18) HE2 GLU( 10 A 24) HE2 ASP( 10 A 31) HD2 GLU( 10 A 46) HE2 GLU( 10 A 52) HE2 GLU( 10 A 59) HE2 GLU( 10 A 74) HE2 GLU( 10 B 13) HE2 GLU( 10 B 18) HE2 GLU( 10 B 24) HE2 ASP( 10 B 31) HD2 GLU( 10 B 46) HE2 GLU( 10 B 52) HE2 GLU( 10 B 59) HE2 GLU( 10 B 74) HE2 GLU( 11 A 13) HE2 GLU( 11 A 18) HE2 GLU( 11 A 24) HE2 ASP( 11 A 31) HD2 GLU( 11 A 46) HE2 GLU( 11 A 52) HE2 GLU( 11 A 59) HE2 GLU( 11 A 74) HE2 GLU( 11 B 13) HE2 GLU( 11 B 18) HE2 GLU( 11 B 24) HE2 ASP( 11 B 31) HD2 GLU( 11 B 46) HE2 GLU( 11 B 52) HE2 GLU( 11 B 59) HE2 GLU( 11 B 74) HE2 GLU( 12 A 13) HE2 GLU( 12 A 18) HE2 GLU( 12 A 24) HE2 ASP( 12 A 31) HD2 GLU( 12 A 46) HE2 GLU( 12 A 52) HE2 GLU( 12 A 59) HE2 GLU( 12 A 74) HE2 GLU( 12 B 13) HE2 GLU( 12 B 18) HE2 GLU( 12 B 24) HE2 ASP( 12 B 31) HD2 GLU( 12 B 46) HE2 GLU( 12 B 52) HE2 GLU( 12 B 59) HE2 GLU( 12 B 74) HE2 GLU( 13 A 13) HE2 GLU( 13 A 18) HE2 GLU( 13 A 24) HE2 ASP( 13 A 31) HD2 GLU( 13 A 46) HE2 GLU( 13 A 52) HE2 GLU( 13 A 59) HE2 GLU( 13 A 74) HE2 GLU( 13 B 13) HE2 GLU( 13 B 18) HE2 GLU( 13 B 24) HE2 ASP( 13 B 31) HD2 GLU( 13 B 46) HE2 GLU( 13 B 52) HE2 GLU( 13 B 59) HE2 GLU( 13 B 74) HE2 GLU( 14 A 13) HE2 GLU( 14 A 18) HE2 GLU( 14 A 24) HE2 ASP( 14 A 31) HD2 GLU( 14 A 46) HE2 GLU( 14 A 52) HE2 GLU( 14 A 59) HE2 GLU( 14 A 74) HE2 GLU( 14 B 13) HE2 GLU( 14 B 18) HE2 GLU( 14 B 24) HE2 ASP( 14 B 31) HD2 GLU( 14 B 46) HE2 GLU( 14 B 52) HE2 GLU( 14 B 59) HE2 GLU( 14 B 74) HE2 GLU( 15 A 13) HE2 GLU( 15 A 18) HE2 GLU( 15 A 24) HE2 ASP( 15 A 31) HD2 GLU( 15 A 46) HE2 GLU( 15 A 52) HE2 GLU( 15 A 59) HE2 GLU( 15 A 74) HE2 GLU( 15 B 13) HE2 GLU( 15 B 18) HE2 GLU( 15 B 24) HE2 ASP( 15 B 31) HD2 GLU( 15 B 46) HE2 GLU( 15 B 52) HE2 GLU( 15 B 59) HE2 GLU( 15 B 74) HE2 GLU( 16 A 13) HE2 GLU( 16 A 18) HE2 GLU( 16 A 24) HE2 ASP( 16 A 31) HD2 GLU( 16 A 46) HE2 GLU( 16 A 52) HE2 GLU( 16 A 59) HE2 GLU( 16 A 74) HE2 GLU( 16 B 13) HE2 GLU( 16 B 18) HE2 GLU( 16 B 24) HE2 ASP( 16 B 31) HD2 GLU( 16 B 46) HE2 GLU( 16 B 52) HE2 GLU( 16 B 59) HE2 GLU( 16 B 74) HE2 GLU( 17 A 13) HE2 GLU( 17 A 18) HE2 GLU( 17 A 24) HE2 ASP( 17 A 31) HD2 GLU( 17 A 46) HE2 GLU( 17 A 52) HE2 GLU( 17 A 59) HE2 GLU( 17 A 74) HE2 GLU( 17 B 13) HE2 GLU( 17 B 18) HE2 GLU( 17 B 24) HE2 ASP( 17 B 31) HD2 GLU( 17 B 46) HE2 GLU( 17 B 52) HE2 GLU( 17 B 59) HE2 GLU( 17 B 74) HE2 GLU( 18 A 13) HE2 GLU( 18 A 18) HE2 GLU( 18 A 24) HE2 ASP( 18 A 31) HD2 GLU( 18 A 46) HE2 GLU( 18 A 52) HE2 GLU( 18 A 59) HE2 GLU( 18 A 74) HE2 GLU( 18 B 13) HE2 GLU( 18 B 18) HE2 GLU( 18 B 24) HE2 ASP( 18 B 31) HD2 GLU( 18 B 46) HE2 GLU( 18 B 52) HE2 GLU( 18 B 59) HE2 GLU( 18 B 74) HE2 GLU( 19 A 13) HE2 GLU( 19 A 18) HE2 GLU( 19 A 24) HE2 ASP( 19 A 31) HD2 GLU( 19 A 46) HE2 GLU( 19 A 52) HE2 GLU( 19 A 59) HE2 GLU( 19 A 74) HE2 GLU( 19 B 13) HE2 GLU( 19 B 18) HE2 GLU( 19 B 24) HE2 ASP( 19 B 31) HD2 GLU( 19 B 46) HE2 GLU( 19 B 52) HE2 GLU( 19 B 59) HE2 GLU( 19 B 74) HE2 GLU( 20 A 13) HE2 GLU( 20 A 18) HE2 GLU( 20 A 24) HE2 ASP( 20 A 31) HD2 GLU( 20 A 46) HE2 GLU( 20 A 52) HE2 GLU( 20 A 59) HE2 GLU( 20 A 74) HE2 GLU( 20 B 13) HE2 GLU( 20 B 18) HE2 GLU( 20 B 24) HE2 ASP( 20 B 31) HD2 GLU( 20 B 46) HE2 GLU( 20 B 52) HE2 GLU( 20 B 59) HE2 GLU( 20 B 74) HE2 ==> The following residues have extra atoms: RES MOD#C SEQ ATOMS HIS( 1 A 80) O2 HIS( 1 B 80) O2 HIS( 2 A 80) O2 HIS( 2 B 80) O2 HIS( 3 A 80) O2 HIS( 3 B 80) O2 HIS( 4 A 80) O2 HIS( 4 B 80) O2 HIS( 5 A 80) O2 HIS( 5 B 80) O2 HIS( 6 A 80) O2 HIS( 6 B 80) O2 HIS( 7 A 80) O2 HIS( 7 B 80) O2 HIS( 8 A 80) O2 HIS( 8 B 80) O2 HIS( 9 A 80) O2 HIS( 9 B 80) O2 HIS( 10 A 80) O2 HIS( 10 B 80) O2 HIS( 11 A 80) O2 HIS( 11 B 80) O2 HIS( 12 A 80) O2 HIS( 12 B 80) O2 HIS( 13 A 80) O2 HIS( 13 B 80) O2 HIS( 14 A 80) O2 HIS( 14 B 80) O2 HIS( 15 A 80) O2 HIS( 15 B 80) O2 HIS( 16 A 80) O2 HIS( 16 B 80) O2 HIS( 17 A 80) O2 HIS( 17 B 80) O2 HIS( 18 A 80) O2 HIS( 18 B 80) O2 HIS( 19 A 80) O2 HIS( 19 B 80) O2 HIS( 20 A 80) O2 HIS( 20 B 80) O2