May. 9, 22:49:26 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 ------------------------------------------------------------------------- B HA VAL 22 - B 1HE LYS 25 3 Dist = 1.25 A HH TYR 7 - B 1HB ASP 31 20 Dist = 1.28 A HB THR 61 - B HB THR 61 3 Dist = 1.35 A 2HG GLU 50 - A 1HH2 ARG 53 1 Dist = 1.42 A 2HB PRO 30 - B 1HG2 VAL 48 10 Dist = 1.46 A 2HG1 VAL 4 - A HD2 TYR 7 15 Dist = 1.47 A 1HB ASP 31 - B HH TYR 7 1 Dist = 1.54 A 2HZ LYS 65 - B OD2 ASP 58 17 Dist = 1.55 A HA VAL 28 - A 3HD2 LEU 32 8 Dist = 1.57 A HH TYR 7 - B 1HB ASP 31 18 Dist = 1.58 A HD1 HIS 72 - B OE2 GLU 50 9 Dist = 1.58 A 1HZ LYS 25 - B OD2 ASP 18 1 Dist = 1.58 A HA ALA 46 - A 1HH1 ARG 53 17 Dist = 1.58 A OE2 GLU 70 - A HD1 HIS 74 20 Dist = 1.58 A OD2 ASP 18 - B 3HZ LYS 25 4 Dist = 1.59 A 3HG2 THR 42 - B HG SER 67 2 Dist = 1.59 B 1HZ LYS 14 - B OD2 ASP 18 16 Dist = 1.59 A OD1 ASP 58 - B 3HZ LYS 65 16 Dist = 1.59 A 2HZ LYS 65 - B OD1 ASP 58 20 Dist = 1.59 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 ------------------------------------------------------------------------ 0.031 HIS B 76 2 CA - CB 1.561 1.530 -0.023 THR A 29 6 N - CA 1.435 1.458 0.023 HIS A 74 11 CA - CB 1.553 1.530 0.023 HIS B 72 13 CA - CB 1.553 1.530 0.023 HIS A 73 18 CA - CB 1.553 1.530 0.023 GLU A 50 19 N - CA 1.481 1.458 0.021 HIS A 71 19 N - CA 1.479 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 -------------------------------------------------------------------------------- -4.2 HIS A 75 1 N - CA - C 107.0 111.2 -3.5 HIS A 76 1 N - CA - C 107.7 111.2 -4.8 LYS A 6 2 N - CA - C 106.4 111.2 -3.5 HIS A 73 2 N - CA - C 107.7 111.2 3.8 HIS B 76 2 CA - CB - CG 117.6 113.8 -3.5 HIS B 72 3 N - CA - C 107.7 111.2 -4.0 HIS A 75 6 N - CA - C 107.2 111.2 -4.7 HIS B 71 12 N - CA - C 106.5 111.2 -3.8 HIS A 75 14 N - CA - C 107.4 111.2 -3.4 HIS B 76 15 N - CA - C 107.8 111.2 3.6 HIS A 73 18 C - N - CA 125.3 121.7 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 ASN 9 1HD2 1 A ASN 9 2HD2 1 A GLN 17 1HE2 1 A GLN 17 2HE2 1 A ASN 39 1HD2 1 A ASN 39 2HD2 1 A ASN 43 1HD2 1 A ASN 43 2HD2 1 A GLN 47 1HE2 1 A GLN 47 2HE2 1 A ASN 59 1HD2 1 A ASN 59 2HD2 1 A GLN 66 1HE2 1 A GLN 66 2HE2 1 B ASN 9 1HD2 1 B ASN 9 2HD2 1 B GLN 17 1HE2 1 B GLN 17 2HE2 1 B ASN 39 1HD2 1 B ASN 39 2HD2 1 B ASN 43 1HD2 1 B ASN 43 2HD2 1 B GLN 47 1HE2 1 B GLN 47 2HE2 1 B ASN 59 1HD2 1 B ASN 59 2HD2 1 B GLN 66 1HE2 1 B GLN 66 2HE2 2 A ASN 9 1HD2 2 A ASN 9 2HD2 2 A GLN 17 1HE2 2 A GLN 17 2HE2 2 A ASN 39 1HD2 2 A ASN 39 2HD2 2 A ASN 43 1HD2 2 A ASN 43 2HD2 2 A GLN 47 1HE2 2 A GLN 47 2HE2 2 A ASN 59 1HD2 2 A ASN 59 2HD2 2 A GLN 66 1HE2 2 A GLN 66 2HE2 2 B ASN 9 1HD2 2 B ASN 9 2HD2 2 B GLN 17 1HE2 2 B GLN 17 2HE2 2 B ASN 39 1HD2 2 B ASN 39 2HD2 2 B ASN 43 1HD2 2 B ASN 43 2HD2 2 B GLN 47 1HE2 2 B GLN 47 2HE2 2 B ASN 59 1HD2 2 B ASN 59 2HD2 2 B GLN 66 1HE2 2 B GLN 66 2HE2 3 A ASN 9 1HD2 3 A ASN 9 2HD2 3 A GLN 17 1HE2 3 A GLN 17 2HE2 3 A ASN 39 1HD2 3 A ASN 39 2HD2 3 A ASN 43 1HD2 3 A ASN 43 2HD2 3 A GLN 47 1HE2 3 A GLN 47 2HE2 3 A ASN 59 1HD2 3 A ASN 59 2HD2 3 A GLN 66 1HE2 3 A GLN 66 2HE2 3 B ASN 9 1HD2 3 B ASN 9 2HD2 3 B GLN 17 1HE2 3 B GLN 17 2HE2 3 B ASN 39 1HD2 3 B ASN 39 2HD2 3 B ASN 43 1HD2 3 B ASN 43 2HD2 3 B GLN 47 1HE2 3 B GLN 47 2HE2 3 B ASN 59 1HD2 3 B ASN 59 2HD2 3 B GLN 66 1HE2 3 B GLN 66 2HE2 4 A ASN 9 1HD2 4 A ASN 9 2HD2 4 A GLN 17 1HE2 4 A GLN 17 2HE2 4 A ASN 39 1HD2 4 A ASN 39 2HD2 4 A ASN 43 1HD2 4 A ASN 43 2HD2 4 A GLN 47 1HE2 4 A GLN 47 2HE2 4 A ASN 59 1HD2 4 A ASN 59 2HD2 4 A GLN 66 1HE2 4 A GLN 66 2HE2 4 B ASN 9 1HD2 4 B ASN 9 2HD2 4 B GLN 17 1HE2 4 B GLN 17 2HE2 4 B ASN 39 1HD2 4 B ASN 39 2HD2 4 B ASN 43 1HD2 4 B ASN 43 2HD2 4 B GLN 47 1HE2 4 B GLN 47 2HE2 4 B ASN 59 1HD2 4 B ASN 59 2HD2 4 B GLN 66 1HE2 4 B GLN 66 2HE2 5 A ASN 9 1HD2 5 A ASN 9 2HD2 5 A GLN 17 1HE2 5 A GLN 17 2HE2 5 A ASN 39 1HD2 5 A ASN 39 2HD2 5 A ASN 43 1HD2 5 A ASN 43 2HD2 5 A GLN 47 1HE2 5 A GLN 47 2HE2 5 A ASN 59 1HD2 5 A ASN 59 2HD2 5 A GLN 66 1HE2 5 A GLN 66 2HE2 5 B ASN 9 1HD2 5 B ASN 9 2HD2 5 B GLN 17 1HE2 5 B GLN 17 2HE2 5 B ASN 39 1HD2 5 B ASN 39 2HD2 5 B ASN 43 1HD2 5 B ASN 43 2HD2 5 B GLN 47 1HE2 5 B GLN 47 2HE2 5 B ASN 59 1HD2 5 B ASN 59 2HD2 5 B GLN 66 1HE2 5 B GLN 66 2HE2 6 A ASN 9 1HD2 6 A ASN 9 2HD2 6 A GLN 17 1HE2 6 A GLN 17 2HE2 6 A ASN 39 1HD2 6 A ASN 39 2HD2 6 A ASN 43 1HD2 6 A ASN 43 2HD2 6 A GLN 47 1HE2 6 A GLN 47 2HE2 6 A ASN 59 1HD2 6 A ASN 59 2HD2 6 A GLN 66 1HE2 6 A GLN 66 2HE2 6 B ASN 9 1HD2 6 B ASN 9 2HD2 6 B GLN 17 1HE2 6 B GLN 17 2HE2 6 B ASN 39 1HD2 6 B ASN 39 2HD2 6 B ASN 43 1HD2 6 B ASN 43 2HD2 6 B GLN 47 1HE2 6 B GLN 47 2HE2 6 B ASN 59 1HD2 6 B ASN 59 2HD2 6 B GLN 66 1HE2 6 B GLN 66 2HE2 7 A ASN 9 1HD2 7 A ASN 9 2HD2 7 A GLN 17 1HE2 7 A GLN 17 2HE2 7 A ASN 39 1HD2 7 A ASN 39 2HD2 7 A ASN 43 1HD2 7 A ASN 43 2HD2 7 A GLN 47 1HE2 7 A GLN 47 2HE2 7 A ASN 59 1HD2 7 A ASN 59 2HD2 7 A GLN 66 1HE2 7 A GLN 66 2HE2 7 B ASN 9 1HD2 7 B ASN 9 2HD2 7 B GLN 17 1HE2 7 B GLN 17 2HE2 7 B ASN 39 1HD2 7 B ASN 39 2HD2 7 B ASN 43 1HD2 7 B ASN 43 2HD2 7 B GLN 47 1HE2 7 B GLN 47 2HE2 7 B ASN 59 1HD2 7 B ASN 59 2HD2 7 B GLN 66 1HE2 7 B GLN 66 2HE2 8 A ASN 9 1HD2 8 A ASN 9 2HD2 8 A GLN 17 1HE2 8 A GLN 17 2HE2 8 A ASN 39 1HD2 8 A ASN 39 2HD2 8 A ASN 43 1HD2 8 A ASN 43 2HD2 8 A GLN 47 1HE2 8 A GLN 47 2HE2 8 A ASN 59 1HD2 8 A ASN 59 2HD2 8 A GLN 66 1HE2 8 A GLN 66 2HE2 8 B ASN 9 1HD2 8 B ASN 9 2HD2 8 B GLN 17 1HE2 8 B GLN 17 2HE2 8 B ASN 39 1HD2 8 B ASN 39 2HD2 8 B ASN 43 1HD2 8 B ASN 43 2HD2 8 B GLN 47 1HE2 8 B GLN 47 2HE2 8 B ASN 59 1HD2 8 B ASN 59 2HD2 8 B GLN 66 1HE2 8 B GLN 66 2HE2 9 A ASN 9 1HD2 9 A ASN 9 2HD2 9 A GLN 17 1HE2 9 A GLN 17 2HE2 9 A ASN 39 1HD2 9 A ASN 39 2HD2 9 A ASN 43 1HD2 9 A ASN 43 2HD2 9 A GLN 47 1HE2 9 A GLN 47 2HE2 9 A ASN 59 1HD2 9 A ASN 59 2HD2 9 A GLN 66 1HE2 9 A GLN 66 2HE2 9 B ASN 9 1HD2 9 B ASN 9 2HD2 9 B GLN 17 1HE2 9 B GLN 17 2HE2 9 B ASN 39 1HD2 9 B ASN 39 2HD2 9 B ASN 43 1HD2 9 B ASN 43 2HD2 9 B GLN 47 1HE2 9 B GLN 47 2HE2 9 B ASN 59 1HD2 9 B ASN 59 2HD2 9 B GLN 66 1HE2 9 B GLN 66 2HE2 10 A ASN 9 1HD2 10 A ASN 9 2HD2 10 A GLN 17 1HE2 10 A GLN 17 2HE2 10 A ASN 39 1HD2 10 A ASN 39 2HD2 10 A ASN 43 1HD2 10 A ASN 43 2HD2 10 A GLN 47 1HE2 10 A GLN 47 2HE2 10 A ASN 59 1HD2 10 A ASN 59 2HD2 10 A GLN 66 1HE2 10 A GLN 66 2HE2 10 B ASN 9 1HD2 10 B ASN 9 2HD2 10 B GLN 17 1HE2 10 B GLN 17 2HE2 10 B ASN 39 1HD2 10 B ASN 39 2HD2 10 B ASN 43 1HD2 10 B ASN 43 2HD2 10 B GLN 47 1HE2 10 B GLN 47 2HE2 10 B ASN 59 1HD2 10 B ASN 59 2HD2 10 B GLN 66 1HE2 10 B GLN 66 2HE2 11 A ASN 9 1HD2 11 A ASN 9 2HD2 11 A GLN 17 1HE2 11 A GLN 17 2HE2 11 A ASN 39 1HD2 11 A ASN 39 2HD2 11 A ASN 43 1HD2 11 A ASN 43 2HD2 11 A GLN 47 1HE2 11 A GLN 47 2HE2 11 A ASN 59 1HD2 11 A ASN 59 2HD2 11 A GLN 66 1HE2 11 A GLN 66 2HE2 11 B ASN 9 1HD2 11 B ASN 9 2HD2 11 B GLN 17 1HE2 11 B GLN 17 2HE2 11 B ASN 39 1HD2 11 B ASN 39 2HD2 11 B ASN 43 1HD2 11 B ASN 43 2HD2 11 B GLN 47 1HE2 11 B GLN 47 2HE2 11 B ASN 59 1HD2 11 B ASN 59 2HD2 11 B GLN 66 1HE2 11 B GLN 66 2HE2 12 A ASN 9 1HD2 12 A ASN 9 2HD2 12 A GLN 17 1HE2 12 A GLN 17 2HE2 12 A ASN 39 1HD2 12 A ASN 39 2HD2 12 A ASN 43 1HD2 12 A ASN 43 2HD2 12 A GLN 47 1HE2 12 A GLN 47 2HE2 12 A ASN 59 1HD2 12 A ASN 59 2HD2 12 A GLN 66 1HE2 12 A GLN 66 2HE2 12 B ASN 9 1HD2 12 B ASN 9 2HD2 12 B GLN 17 1HE2 12 B GLN 17 2HE2 12 B ASN 39 1HD2 12 B ASN 39 2HD2 12 B ASN 43 1HD2 12 B ASN 43 2HD2 12 B GLN 47 1HE2 12 B GLN 47 2HE2 12 B ASN 59 1HD2 12 B ASN 59 2HD2 12 B GLN 66 1HE2 12 B GLN 66 2HE2 13 A ASN 9 1HD2 13 A ASN 9 2HD2 13 A GLN 17 1HE2 13 A GLN 17 2HE2 13 A ASN 39 1HD2 13 A ASN 39 2HD2 13 A ASN 43 1HD2 13 A ASN 43 2HD2 13 A GLN 47 1HE2 13 A GLN 47 2HE2 13 A ASN 59 1HD2 13 A ASN 59 2HD2 13 A GLN 66 1HE2 13 A GLN 66 2HE2 13 B ASN 9 1HD2 13 B ASN 9 2HD2 13 B GLN 17 1HE2 13 B GLN 17 2HE2 13 B ASN 39 1HD2 13 B ASN 39 2HD2 13 B ASN 43 1HD2 13 B ASN 43 2HD2 13 B GLN 47 1HE2 13 B GLN 47 2HE2 13 B ASN 59 1HD2 13 B ASN 59 2HD2 13 B GLN 66 1HE2 13 B GLN 66 2HE2 14 A ASN 9 1HD2 14 A ASN 9 2HD2 14 A GLN 17 1HE2 14 A GLN 17 2HE2 14 A ASN 39 1HD2 14 A ASN 39 2HD2 14 A ASN 43 1HD2 14 A ASN 43 2HD2 14 A GLN 47 1HE2 14 A GLN 47 2HE2 14 A ASN 59 1HD2 14 A ASN 59 2HD2 14 A GLN 66 1HE2 14 A GLN 66 2HE2 14 B ASN 9 1HD2 14 B ASN 9 2HD2 14 B GLN 17 1HE2 14 B GLN 17 2HE2 14 B ASN 39 1HD2 14 B ASN 39 2HD2 14 B ASN 43 1HD2 14 B ASN 43 2HD2 14 B GLN 47 1HE2 14 B GLN 47 2HE2 14 B ASN 59 1HD2 14 B ASN 59 2HD2 14 B GLN 66 1HE2 14 B GLN 66 2HE2 15 A ASN 9 1HD2 15 A ASN 9 2HD2 15 A GLN 17 1HE2 15 A GLN 17 2HE2 15 A ASN 39 1HD2 15 A ASN 39 2HD2 15 A ASN 43 1HD2 15 A ASN 43 2HD2 15 A GLN 47 1HE2 15 A GLN 47 2HE2 15 A ASN 59 1HD2 15 A ASN 59 2HD2 15 A GLN 66 1HE2 15 A GLN 66 2HE2 15 B ASN 9 1HD2 15 B ASN 9 2HD2 15 B GLN 17 1HE2 15 B GLN 17 2HE2 15 B ASN 39 1HD2 15 B ASN 39 2HD2 15 B ASN 43 1HD2 15 B ASN 43 2HD2 15 B GLN 47 1HE2 15 B GLN 47 2HE2 15 B ASN 59 1HD2 15 B ASN 59 2HD2 15 B GLN 66 1HE2 15 B GLN 66 2HE2 16 A ASN 9 1HD2 16 A ASN 9 2HD2 16 A GLN 17 1HE2 16 A GLN 17 2HE2 16 A ASN 39 1HD2 16 A ASN 39 2HD2 16 A ASN 43 1HD2 16 A ASN 43 2HD2 16 A GLN 47 1HE2 16 A GLN 47 2HE2 16 A ASN 59 1HD2 16 A ASN 59 2HD2 16 A GLN 66 1HE2 16 A GLN 66 2HE2 16 B ASN 9 1HD2 16 B ASN 9 2HD2 16 B GLN 17 1HE2 16 B GLN 17 2HE2 16 B ASN 39 1HD2 16 B ASN 39 2HD2 16 B ASN 43 1HD2 16 B ASN 43 2HD2 16 B GLN 47 1HE2 16 B GLN 47 2HE2 16 B ASN 59 1HD2 16 B ASN 59 2HD2 16 B GLN 66 1HE2 16 B GLN 66 2HE2 17 A ASN 9 1HD2 17 A ASN 9 2HD2 17 A GLN 17 1HE2 17 A GLN 17 2HE2 17 A ASN 39 1HD2 17 A ASN 39 2HD2 17 A ASN 43 1HD2 17 A ASN 43 2HD2 17 A GLN 47 1HE2 17 A GLN 47 2HE2 17 A ASN 59 1HD2 17 A ASN 59 2HD2 17 A GLN 66 1HE2 17 A GLN 66 2HE2 17 B ASN 9 1HD2 17 B ASN 9 2HD2 17 B GLN 17 1HE2 17 B GLN 17 2HE2 17 B ASN 39 1HD2 17 B ASN 39 2HD2 17 B ASN 43 1HD2 17 B ASN 43 2HD2 17 B GLN 47 1HE2 17 B GLN 47 2HE2 17 B ASN 59 1HD2 17 B ASN 59 2HD2 17 B GLN 66 1HE2 17 B GLN 66 2HE2 18 A ASN 9 1HD2 18 A ASN 9 2HD2 18 A GLN 17 1HE2 18 A GLN 17 2HE2 18 A ASN 39 1HD2 18 A ASN 39 2HD2 18 A ASN 43 1HD2 18 A ASN 43 2HD2 18 A GLN 47 1HE2 18 A GLN 47 2HE2 18 A ASN 59 1HD2 18 A ASN 59 2HD2 18 A GLN 66 1HE2 18 A GLN 66 2HE2 18 B ASN 9 1HD2 18 B ASN 9 2HD2 18 B GLN 17 1HE2 18 B GLN 17 2HE2 18 B ASN 39 1HD2 18 B ASN 39 2HD2 18 B ASN 43 1HD2 18 B ASN 43 2HD2 18 B GLN 47 1HE2 18 B GLN 47 2HE2 18 B ASN 59 1HD2 18 B ASN 59 2HD2 18 B GLN 66 1HE2 18 B GLN 66 2HE2 19 A ASN 9 1HD2 19 A ASN 9 2HD2 19 A GLN 17 1HE2 19 A GLN 17 2HE2 19 A ASN 39 1HD2 19 A ASN 39 2HD2 19 A ASN 43 1HD2 19 A ASN 43 2HD2 19 A GLN 47 1HE2 19 A GLN 47 2HE2 19 A ASN 59 1HD2 19 A ASN 59 2HD2 19 A GLN 66 1HE2 19 A GLN 66 2HE2 19 B ASN 9 1HD2 19 B ASN 9 2HD2 19 B GLN 17 1HE2 19 B GLN 17 2HE2 19 B ASN 39 1HD2 19 B ASN 39 2HD2 19 B ASN 43 1HD2 19 B ASN 43 2HD2 19 B GLN 47 1HE2 19 B GLN 47 2HE2 19 B ASN 59 1HD2 19 B ASN 59 2HD2 19 B GLN 66 1HE2 19 B GLN 66 2HE2 20 A ASN 9 1HD2 20 A ASN 9 2HD2 20 A GLN 17 1HE2 20 A GLN 17 2HE2 20 A ASN 39 1HD2 20 A ASN 39 2HD2 20 A ASN 43 1HD2 20 A ASN 43 2HD2 20 A GLN 47 1HE2 20 A GLN 47 2HE2 20 A ASN 59 1HD2 20 A ASN 59 2HD2 20 A GLN 66 1HE2 20 A GLN 66 2HE2 20 B ASN 9 1HD2 20 B ASN 9 2HD2 20 B GLN 17 1HE2 20 B GLN 17 2HE2 20 B ASN 39 1HD2 20 B ASN 39 2HD2 20 B ASN 43 1HD2 20 B ASN 43 2HD2 20 B GLN 47 1HE2 20 B GLN 47 2HE2 20 B ASN 59 1HD2 20 B ASN 59 2HD2 20 B GLN 66 1HE2 20 B GLN 66 2HE2 OTHER IMPORTANT ISSUES ==> The following residues have missing atoms: RES MOD#C SEQ ATOMS GLU( 1 A 10) HE2 GLU( 1 A 13) HE2 ASP( 1 A 18) HD2 ASP( 1 A 21) HD2 GLU( 1 A 26) HE2 GLU( 1 A 27) HE2 ASP( 1 A 31) HD2 GLU( 1 A 50) HE2 ASP( 1 A 58) HD2 GLU( 1 A 70) HE2 GLU( 1 B 10) HE2 GLU( 1 B 13) HE2 ASP( 1 B 18) HD2 ASP( 1 B 21) HD2 GLU( 1 B 26) HE2 GLU( 1 B 27) HE2 ASP( 1 B 31) HD2 GLU( 1 B 50) HE2 ASP( 1 B 58) HD2 GLU( 1 B 70) HE2 GLU( 2 A 10) HE2 GLU( 2 A 13) HE2 ASP( 2 A 18) HD2 ASP( 2 A 21) HD2 GLU( 2 A 26) HE2 GLU( 2 A 27) HE2 ASP( 2 A 31) HD2 GLU( 2 A 50) HE2 ASP( 2 A 58) HD2 GLU( 2 A 70) HE2 GLU( 2 B 10) HE2 GLU( 2 B 13) HE2 ASP( 2 B 18) HD2 ASP( 2 B 21) HD2 GLU( 2 B 26) HE2 GLU( 2 B 27) HE2 ASP( 2 B 31) HD2 GLU( 2 B 50) HE2 ASP( 2 B 58) HD2 GLU( 2 B 70) HE2 GLU( 3 A 10) HE2 GLU( 3 A 13) HE2 ASP( 3 A 18) HD2 ASP( 3 A 21) HD2 GLU( 3 A 26) HE2 GLU( 3 A 27) HE2 ASP( 3 A 31) HD2 GLU( 3 A 50) HE2 ASP( 3 A 58) HD2 GLU( 3 A 70) HE2 GLU( 3 B 10) HE2 GLU( 3 B 13) HE2 ASP( 3 B 18) HD2 ASP( 3 B 21) HD2 GLU( 3 B 26) HE2 GLU( 3 B 27) HE2 ASP( 3 B 31) HD2 GLU( 3 B 50) HE2 ASP( 3 B 58) HD2 GLU( 3 B 70) HE2 GLU( 4 A 10) HE2 GLU( 4 A 13) HE2 ASP( 4 A 18) HD2 ASP( 4 A 21) HD2 GLU( 4 A 26) HE2 GLU( 4 A 27) HE2 ASP( 4 A 31) HD2 GLU( 4 A 50) HE2 ASP( 4 A 58) HD2 GLU( 4 A 70) HE2 GLU( 4 B 10) HE2 GLU( 4 B 13) HE2 ASP( 4 B 18) HD2 ASP( 4 B 21) HD2 GLU( 4 B 26) HE2 GLU( 4 B 27) HE2 ASP( 4 B 31) HD2 GLU( 4 B 50) HE2 ASP( 4 B 58) HD2 GLU( 4 B 70) HE2 GLU( 5 A 10) HE2 GLU( 5 A 13) HE2 ASP( 5 A 18) HD2 ASP( 5 A 21) HD2 GLU( 5 A 26) HE2 GLU( 5 A 27) HE2 ASP( 5 A 31) HD2 GLU( 5 A 50) HE2 ASP( 5 A 58) HD2 GLU( 5 A 70) HE2 GLU( 5 B 10) HE2 GLU( 5 B 13) HE2 ASP( 5 B 18) HD2 ASP( 5 B 21) HD2 GLU( 5 B 26) HE2 GLU( 5 B 27) HE2 ASP( 5 B 31) HD2 GLU( 5 B 50) HE2 ASP( 5 B 58) HD2 GLU( 5 B 70) HE2 GLU( 6 A 10) HE2 GLU( 6 A 13) HE2 ASP( 6 A 18) HD2 ASP( 6 A 21) HD2 GLU( 6 A 26) HE2 GLU( 6 A 27) HE2 ASP( 6 A 31) HD2 GLU( 6 A 50) HE2 ASP( 6 A 58) HD2 GLU( 6 A 70) HE2 GLU( 6 B 10) HE2 GLU( 6 B 13) HE2 ASP( 6 B 18) HD2 ASP( 6 B 21) HD2 GLU( 6 B 26) HE2 GLU( 6 B 27) HE2 ASP( 6 B 31) HD2 GLU( 6 B 50) HE2 ASP( 6 B 58) HD2 GLU( 6 B 70) HE2 GLU( 7 A 10) HE2 GLU( 7 A 13) HE2 ASP( 7 A 18) HD2 ASP( 7 A 21) HD2 GLU( 7 A 26) HE2 GLU( 7 A 27) HE2 ASP( 7 A 31) HD2 GLU( 7 A 50) HE2 ASP( 7 A 58) HD2 GLU( 7 A 70) HE2 GLU( 7 B 10) HE2 GLU( 7 B 13) HE2 ASP( 7 B 18) HD2 ASP( 7 B 21) HD2 GLU( 7 B 26) HE2 GLU( 7 B 27) HE2 ASP( 7 B 31) HD2 GLU( 7 B 50) HE2 ASP( 7 B 58) HD2 GLU( 7 B 70) HE2 GLU( 8 A 10) HE2 GLU( 8 A 13) HE2 ASP( 8 A 18) HD2 ASP( 8 A 21) HD2 GLU( 8 A 26) HE2 GLU( 8 A 27) HE2 ASP( 8 A 31) HD2 GLU( 8 A 50) HE2 ASP( 8 A 58) HD2 GLU( 8 A 70) HE2 GLU( 8 B 10) HE2 GLU( 8 B 13) HE2 ASP( 8 B 18) HD2 ASP( 8 B 21) HD2 GLU( 8 B 26) HE2 GLU( 8 B 27) HE2 ASP( 8 B 31) HD2 GLU( 8 B 50) HE2 ASP( 8 B 58) HD2 GLU( 8 B 70) HE2 GLU( 9 A 10) HE2 GLU( 9 A 13) HE2 ASP( 9 A 18) HD2 ASP( 9 A 21) HD2 GLU( 9 A 26) HE2 GLU( 9 A 27) HE2 ASP( 9 A 31) HD2 GLU( 9 A 50) HE2 ASP( 9 A 58) HD2 GLU( 9 A 70) HE2 GLU( 9 B 10) HE2 GLU( 9 B 13) HE2 ASP( 9 B 18) HD2 ASP( 9 B 21) HD2 GLU( 9 B 26) HE2 GLU( 9 B 27) HE2 ASP( 9 B 31) HD2 GLU( 9 B 50) HE2 ASP( 9 B 58) HD2 GLU( 9 B 70) HE2 GLU( 10 A 10) HE2 GLU( 10 A 13) HE2 ASP( 10 A 18) HD2 ASP( 10 A 21) HD2 GLU( 10 A 26) HE2 GLU( 10 A 27) HE2 ASP( 10 A 31) HD2 GLU( 10 A 50) HE2 ASP( 10 A 58) HD2 GLU( 10 A 70) HE2 GLU( 10 B 10) HE2 GLU( 10 B 13) HE2 ASP( 10 B 18) HD2 ASP( 10 B 21) HD2 GLU( 10 B 26) HE2 GLU( 10 B 27) HE2 ASP( 10 B 31) HD2 GLU( 10 B 50) HE2 ASP( 10 B 58) HD2 GLU( 10 B 70) HE2 GLU( 11 A 10) HE2 GLU( 11 A 13) HE2 ASP( 11 A 18) HD2 ASP( 11 A 21) HD2 GLU( 11 A 26) HE2 GLU( 11 A 27) HE2 ASP( 11 A 31) HD2 GLU( 11 A 50) HE2 ASP( 11 A 58) HD2 GLU( 11 A 70) HE2 GLU( 11 B 10) HE2 GLU( 11 B 13) HE2 ASP( 11 B 18) HD2 ASP( 11 B 21) HD2 GLU( 11 B 26) HE2 GLU( 11 B 27) HE2 ASP( 11 B 31) HD2 GLU( 11 B 50) HE2 ASP( 11 B 58) HD2 GLU( 11 B 70) HE2 GLU( 12 A 10) HE2 GLU( 12 A 13) HE2 ASP( 12 A 18) HD2 ASP( 12 A 21) HD2 GLU( 12 A 26) HE2 GLU( 12 A 27) HE2 ASP( 12 A 31) HD2 GLU( 12 A 50) HE2 ASP( 12 A 58) HD2 GLU( 12 A 70) HE2 GLU( 12 B 10) HE2 GLU( 12 B 13) HE2 ASP( 12 B 18) HD2 ASP( 12 B 21) HD2 GLU( 12 B 26) HE2 GLU( 12 B 27) HE2 ASP( 12 B 31) HD2 GLU( 12 B 50) HE2 ASP( 12 B 58) HD2 GLU( 12 B 70) HE2 GLU( 13 A 10) HE2 GLU( 13 A 13) HE2 ASP( 13 A 18) HD2 ASP( 13 A 21) HD2 GLU( 13 A 26) HE2 GLU( 13 A 27) HE2 ASP( 13 A 31) HD2 GLU( 13 A 50) HE2 ASP( 13 A 58) HD2 GLU( 13 A 70) HE2 GLU( 13 B 10) HE2 GLU( 13 B 13) HE2 ASP( 13 B 18) HD2 ASP( 13 B 21) HD2 GLU( 13 B 26) HE2 GLU( 13 B 27) HE2 ASP( 13 B 31) HD2 GLU( 13 B 50) HE2 ASP( 13 B 58) HD2 GLU( 13 B 70) HE2 GLU( 14 A 10) HE2 GLU( 14 A 13) HE2 ASP( 14 A 18) HD2 ASP( 14 A 21) HD2 GLU( 14 A 26) HE2 GLU( 14 A 27) HE2 ASP( 14 A 31) HD2 GLU( 14 A 50) HE2 ASP( 14 A 58) HD2 GLU( 14 A 70) HE2 GLU( 14 B 10) HE2 GLU( 14 B 13) HE2 ASP( 14 B 18) HD2 ASP( 14 B 21) HD2 GLU( 14 B 26) HE2 GLU( 14 B 27) HE2 ASP( 14 B 31) HD2 GLU( 14 B 50) HE2 ASP( 14 B 58) HD2 GLU( 14 B 70) HE2 GLU( 15 A 10) HE2 GLU( 15 A 13) HE2 ASP( 15 A 18) HD2 ASP( 15 A 21) HD2 GLU( 15 A 26) HE2 GLU( 15 A 27) HE2 ASP( 15 A 31) HD2 GLU( 15 A 50) HE2 ASP( 15 A 58) HD2 GLU( 15 A 70) HE2 GLU( 15 B 10) HE2 GLU( 15 B 13) HE2 ASP( 15 B 18) HD2 ASP( 15 B 21) HD2 GLU( 15 B 26) HE2 GLU( 15 B 27) HE2 ASP( 15 B 31) HD2 GLU( 15 B 50) HE2 ASP( 15 B 58) HD2 GLU( 15 B 70) HE2 GLU( 16 A 10) HE2 GLU( 16 A 13) HE2 ASP( 16 A 18) HD2 ASP( 16 A 21) HD2 GLU( 16 A 26) HE2 GLU( 16 A 27) HE2 ASP( 16 A 31) HD2 GLU( 16 A 50) HE2 ASP( 16 A 58) HD2 GLU( 16 A 70) HE2 GLU( 16 B 10) HE2 GLU( 16 B 13) HE2 ASP( 16 B 18) HD2 ASP( 16 B 21) HD2 GLU( 16 B 26) HE2 GLU( 16 B 27) HE2 ASP( 16 B 31) HD2 GLU( 16 B 50) HE2 ASP( 16 B 58) HD2 GLU( 16 B 70) HE2 GLU( 17 A 10) HE2 GLU( 17 A 13) HE2 ASP( 17 A 18) HD2 ASP( 17 A 21) HD2 GLU( 17 A 26) HE2 GLU( 17 A 27) HE2 ASP( 17 A 31) HD2 GLU( 17 A 50) HE2 ASP( 17 A 58) HD2 GLU( 17 A 70) HE2 GLU( 17 B 10) HE2 GLU( 17 B 13) HE2 ASP( 17 B 18) HD2 ASP( 17 B 21) HD2 GLU( 17 B 26) HE2 GLU( 17 B 27) HE2 ASP( 17 B 31) HD2 GLU( 17 B 50) HE2 ASP( 17 B 58) HD2 GLU( 17 B 70) HE2 GLU( 18 A 10) HE2 GLU( 18 A 13) HE2 ASP( 18 A 18) HD2 ASP( 18 A 21) HD2 GLU( 18 A 26) HE2 GLU( 18 A 27) HE2 ASP( 18 A 31) HD2 GLU( 18 A 50) HE2 ASP( 18 A 58) HD2 GLU( 18 A 70) HE2 GLU( 18 B 10) HE2 GLU( 18 B 13) HE2 ASP( 18 B 18) HD2 ASP( 18 B 21) HD2 GLU( 18 B 26) HE2 GLU( 18 B 27) HE2 ASP( 18 B 31) HD2 GLU( 18 B 50) HE2 ASP( 18 B 58) HD2 GLU( 18 B 70) HE2 GLU( 19 A 10) HE2 GLU( 19 A 13) HE2 ASP( 19 A 18) HD2 ASP( 19 A 21) HD2 GLU( 19 A 26) HE2 GLU( 19 A 27) HE2 ASP( 19 A 31) HD2 GLU( 19 A 50) HE2 ASP( 19 A 58) HD2 GLU( 19 A 70) HE2 GLU( 19 B 10) HE2 GLU( 19 B 13) HE2 ASP( 19 B 18) HD2 ASP( 19 B 21) HD2 GLU( 19 B 26) HE2 GLU( 19 B 27) HE2 ASP( 19 B 31) HD2 GLU( 19 B 50) HE2 ASP( 19 B 58) HD2 GLU( 19 B 70) HE2 GLU( 20 A 10) HE2 GLU( 20 A 13) HE2 ASP( 20 A 18) HD2 ASP( 20 A 21) HD2 GLU( 20 A 26) HE2 GLU( 20 A 27) HE2 ASP( 20 A 31) HD2 GLU( 20 A 50) HE2 ASP( 20 A 58) HD2 GLU( 20 A 70) HE2 GLU( 20 B 10) HE2 GLU( 20 B 13) HE2 ASP( 20 B 18) HD2 ASP( 20 B 21) HD2 GLU( 20 B 26) HE2 GLU( 20 B 27) HE2 ASP( 20 B 31) HD2 GLU( 20 B 50) HE2 ASP( 20 B 58) HD2 GLU( 20 B 70) HE2 ==> The following residues have extra atoms: RES MOD#C SEQ ATOMS HIS( 1 A 76) O2 HIS( 1 B 76) O2 HIS( 2 A 76) O2 HIS( 2 B 76) O2 HIS( 3 A 76) O2 HIS( 3 B 76) O2 HIS( 4 A 76) O2 HIS( 4 B 76) O2 HIS( 5 A 76) O2 HIS( 5 B 76) O2 HIS( 6 A 76) O2 HIS( 6 B 76) O2 HIS( 7 A 76) O2 HIS( 7 B 76) O2 HIS( 8 A 76) O2 HIS( 8 B 76) O2 HIS( 9 A 76) O2 HIS( 9 B 76) O2 HIS( 10 A 76) O2 HIS( 10 B 76) O2 HIS( 11 A 76) O2 HIS( 11 B 76) O2 HIS( 12 A 76) O2 HIS( 12 B 76) O2 HIS( 13 A 76) O2 HIS( 13 B 76) O2 HIS( 14 A 76) O2 HIS( 14 B 76) O2 HIS( 15 A 76) O2 HIS( 15 B 76) O2 HIS( 16 A 76) O2 HIS( 16 B 76) O2 HIS( 17 A 76) O2 HIS( 17 B 76) O2 HIS( 18 A 76) O2 HIS( 18 B 76) O2 HIS( 19 A 76) O2 HIS( 19 B 76) O2 HIS( 20 A 76) O2 HIS( 20 B 76) O2