May. 11, 02:51:08 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 H ALA 27 - A 1HD2 ASN 45 17 Dist = 1.57 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 0.010 Angstroms All covalent bonds lie within a 6.0*RMSD range about the standard dictionary values. *** 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 -------------------------------------------------------------------------------- 3.4 TYR A 57 2 N - CA - C 114.6 111.2 4.7 TYR A 57 12 N - CA - C 115.9 111.2 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 GLN 4 1HE2 1 A GLN 4 2HE2 1 A ASN 6 1HD2 1 A ASN 6 2HD2 1 A ASN 14 1HD2 1 A ASN 14 2HD2 1 A ASN 15 1HD2 1 A ASN 15 2HD2 1 A ASN 31 1HD2 1 A ASN 31 2HD2 1 A GLN 32 1HE2 1 A GLN 32 2HE2 1 A ASN 33 1HD2 1 A ASN 33 2HD2 1 A GLN 36 1HE2 1 A GLN 36 2HE2 1 A GLN 41 1HE2 1 A GLN 41 2HE2 1 A ASN 45 1HD2 1 A ASN 45 2HD2 1 A GLN 48 1HE2 1 A GLN 48 2HE2 1 A GLN 53 1HE2 1 A GLN 53 2HE2 1 A GLN 54 1HE2 1 A GLN 54 2HE2 1 A GLN 58 1HE2 1 A GLN 58 2HE2 1 A ASN 59 1HD2 1 A ASN 59 2HD2 1 A ASN 67 1HD2 1 A ASN 67 2HD2 1 A ASN 79 1HD2 1 A ASN 79 2HD2 1 A ASN 81 1HD2 1 A ASN 81 2HD2 1 A ASN 95 1HD2 1 A ASN 95 2HD2 1 A ASN 96 1HD2 1 A ASN 96 2HD2 1 A GLN 97 1HE2 1 A GLN 97 2HE2 1 A ASN 111 1HD2 1 A ASN 111 2HD2 2 A GLN 4 1HE2 2 A GLN 4 2HE2 2 A ASN 6 1HD2 2 A ASN 6 2HD2 2 A ASN 14 1HD2 2 A ASN 14 2HD2 2 A ASN 15 1HD2 2 A ASN 15 2HD2 2 A ASN 31 1HD2 2 A ASN 31 2HD2 2 A GLN 32 1HE2 2 A GLN 32 2HE2 2 A ASN 33 1HD2 2 A ASN 33 2HD2 2 A GLN 36 1HE2 2 A GLN 36 2HE2 2 A GLN 41 1HE2 2 A GLN 41 2HE2 2 A ASN 45 1HD2 2 A ASN 45 2HD2 2 A GLN 48 1HE2 2 A GLN 48 2HE2 2 A GLN 53 1HE2 2 A GLN 53 2HE2 2 A GLN 54 1HE2 2 A GLN 54 2HE2 2 A GLN 58 1HE2 2 A GLN 58 2HE2 2 A ASN 59 1HD2 2 A ASN 59 2HD2 2 A ASN 67 1HD2 2 A ASN 67 2HD2 2 A ASN 79 1HD2 2 A ASN 79 2HD2 2 A ASN 81 1HD2 2 A ASN 81 2HD2 2 A ASN 95 1HD2 2 A ASN 95 2HD2 2 A ASN 96 1HD2 2 A ASN 96 2HD2 2 A GLN 97 1HE2 2 A GLN 97 2HE2 2 A ASN 111 1HD2 2 A ASN 111 2HD2 3 A GLN 4 1HE2 3 A GLN 4 2HE2 3 A ASN 6 1HD2 3 A ASN 6 2HD2 3 A ASN 14 1HD2 3 A ASN 14 2HD2 3 A ASN 15 1HD2 3 A ASN 15 2HD2 3 A ASN 31 1HD2 3 A ASN 31 2HD2 3 A GLN 32 1HE2 3 A GLN 32 2HE2 3 A ASN 33 1HD2 3 A ASN 33 2HD2 3 A GLN 36 1HE2 3 A GLN 36 2HE2 3 A GLN 41 1HE2 3 A GLN 41 2HE2 3 A ASN 45 1HD2 3 A ASN 45 2HD2 3 A GLN 48 1HE2 3 A GLN 48 2HE2 3 A GLN 53 1HE2 3 A GLN 53 2HE2 3 A GLN 54 1HE2 3 A GLN 54 2HE2 3 A GLN 58 1HE2 3 A GLN 58 2HE2 3 A ASN 59 1HD2 3 A ASN 59 2HD2 3 A ASN 67 1HD2 3 A ASN 67 2HD2 3 A ASN 79 1HD2 3 A ASN 79 2HD2 3 A ASN 81 1HD2 3 A ASN 81 2HD2 3 A ASN 95 1HD2 3 A ASN 95 2HD2 3 A ASN 96 1HD2 3 A ASN 96 2HD2 3 A GLN 97 1HE2 3 A GLN 97 2HE2 3 A ASN 111 1HD2 3 A ASN 111 2HD2 4 A GLN 4 1HE2 4 A GLN 4 2HE2 4 A ASN 6 1HD2 4 A ASN 6 2HD2 4 A ASN 14 1HD2 4 A ASN 14 2HD2 4 A ASN 15 1HD2 4 A ASN 15 2HD2 4 A ASN 31 1HD2 4 A ASN 31 2HD2 4 A GLN 32 1HE2 4 A GLN 32 2HE2 4 A ASN 33 1HD2 4 A ASN 33 2HD2 4 A GLN 36 1HE2 4 A GLN 36 2HE2 4 A GLN 41 1HE2 4 A GLN 41 2HE2 4 A ASN 45 1HD2 4 A ASN 45 2HD2 4 A GLN 48 1HE2 4 A GLN 48 2HE2 4 A GLN 53 1HE2 4 A GLN 53 2HE2 4 A GLN 54 1HE2 4 A GLN 54 2HE2 4 A GLN 58 1HE2 4 A GLN 58 2HE2 4 A ASN 59 1HD2 4 A ASN 59 2HD2 4 A ASN 67 1HD2 4 A ASN 67 2HD2 4 A ASN 79 1HD2 4 A ASN 79 2HD2 4 A ASN 81 1HD2 4 A ASN 81 2HD2 4 A ASN 95 1HD2 4 A ASN 95 2HD2 4 A ASN 96 1HD2 4 A ASN 96 2HD2 4 A GLN 97 1HE2 4 A GLN 97 2HE2 4 A ASN 111 1HD2 4 A ASN 111 2HD2 5 A GLN 4 1HE2 5 A GLN 4 2HE2 5 A ASN 6 1HD2 5 A ASN 6 2HD2 5 A ASN 14 1HD2 5 A ASN 14 2HD2 5 A ASN 15 1HD2 5 A ASN 15 2HD2 5 A ASN 31 1HD2 5 A ASN 31 2HD2 5 A GLN 32 1HE2 5 A GLN 32 2HE2 5 A ASN 33 1HD2 5 A ASN 33 2HD2 5 A GLN 36 1HE2 5 A GLN 36 2HE2 5 A GLN 41 1HE2 5 A GLN 41 2HE2 5 A ASN 45 1HD2 5 A ASN 45 2HD2 5 A GLN 48 1HE2 5 A GLN 48 2HE2 5 A GLN 53 1HE2 5 A GLN 53 2HE2 5 A GLN 54 1HE2 5 A GLN 54 2HE2 5 A GLN 58 1HE2 5 A GLN 58 2HE2 5 A ASN 59 1HD2 5 A ASN 59 2HD2 5 A ASN 67 1HD2 5 A ASN 67 2HD2 5 A ASN 79 1HD2 5 A ASN 79 2HD2 5 A ASN 81 1HD2 5 A ASN 81 2HD2 5 A ASN 95 1HD2 5 A ASN 95 2HD2 5 A ASN 96 1HD2 5 A ASN 96 2HD2 5 A GLN 97 1HE2 5 A GLN 97 2HE2 5 A ASN 111 1HD2 5 A ASN 111 2HD2 6 A GLN 4 1HE2 6 A GLN 4 2HE2 6 A ASN 6 1HD2 6 A ASN 6 2HD2 6 A ASN 14 1HD2 6 A ASN 14 2HD2 6 A ASN 15 1HD2 6 A ASN 15 2HD2 6 A ASN 31 1HD2 6 A ASN 31 2HD2 6 A GLN 32 1HE2 6 A GLN 32 2HE2 6 A ASN 33 1HD2 6 A ASN 33 2HD2 6 A GLN 36 1HE2 6 A GLN 36 2HE2 6 A GLN 41 1HE2 6 A GLN 41 2HE2 6 A ASN 45 1HD2 6 A ASN 45 2HD2 6 A GLN 48 1HE2 6 A GLN 48 2HE2 6 A GLN 53 1HE2 6 A GLN 53 2HE2 6 A GLN 54 1HE2 6 A GLN 54 2HE2 6 A GLN 58 1HE2 6 A GLN 58 2HE2 6 A ASN 59 1HD2 6 A ASN 59 2HD2 6 A ASN 67 1HD2 6 A ASN 67 2HD2 6 A ASN 79 1HD2 6 A ASN 79 2HD2 6 A ASN 81 1HD2 6 A ASN 81 2HD2 6 A ASN 95 1HD2 6 A ASN 95 2HD2 6 A ASN 96 1HD2 6 A ASN 96 2HD2 6 A GLN 97 1HE2 6 A GLN 97 2HE2 6 A ASN 111 1HD2 6 A ASN 111 2HD2 7 A GLN 4 1HE2 7 A GLN 4 2HE2 7 A ASN 6 1HD2 7 A ASN 6 2HD2 7 A ASN 14 1HD2 7 A ASN 14 2HD2 7 A ASN 15 1HD2 7 A ASN 15 2HD2 7 A ASN 31 1HD2 7 A ASN 31 2HD2 7 A GLN 32 1HE2 7 A GLN 32 2HE2 7 A ASN 33 1HD2 7 A ASN 33 2HD2 7 A GLN 36 1HE2 7 A GLN 36 2HE2 7 A GLN 41 1HE2 7 A GLN 41 2HE2 7 A ASN 45 1HD2 7 A ASN 45 2HD2 7 A GLN 48 1HE2 7 A GLN 48 2HE2 7 A GLN 53 1HE2 7 A GLN 53 2HE2 7 A GLN 54 1HE2 7 A GLN 54 2HE2 7 A GLN 58 1HE2 7 A GLN 58 2HE2 7 A ASN 59 1HD2 7 A ASN 59 2HD2 7 A ASN 67 1HD2 7 A ASN 67 2HD2 7 A ASN 79 1HD2 7 A ASN 79 2HD2 7 A ASN 81 1HD2 7 A ASN 81 2HD2 7 A ASN 95 1HD2 7 A ASN 95 2HD2 7 A ASN 96 1HD2 7 A ASN 96 2HD2 7 A GLN 97 1HE2 7 A GLN 97 2HE2 7 A ASN 111 1HD2 7 A ASN 111 2HD2 8 A GLN 4 1HE2 8 A GLN 4 2HE2 8 A ASN 6 1HD2 8 A ASN 6 2HD2 8 A ASN 14 1HD2 8 A ASN 14 2HD2 8 A ASN 15 1HD2 8 A ASN 15 2HD2 8 A ASN 31 1HD2 8 A ASN 31 2HD2 8 A GLN 32 1HE2 8 A GLN 32 2HE2 8 A ASN 33 1HD2 8 A ASN 33 2HD2 8 A GLN 36 1HE2 8 A GLN 36 2HE2 8 A GLN 41 1HE2 8 A GLN 41 2HE2 8 A ASN 45 1HD2 8 A ASN 45 2HD2 8 A GLN 48 1HE2 8 A GLN 48 2HE2 8 A GLN 53 1HE2 8 A GLN 53 2HE2 8 A GLN 54 1HE2 8 A GLN 54 2HE2 8 A GLN 58 1HE2 8 A GLN 58 2HE2 8 A ASN 59 1HD2 8 A ASN 59 2HD2 8 A ASN 67 1HD2 8 A ASN 67 2HD2 8 A ASN 79 1HD2 8 A ASN 79 2HD2 8 A ASN 81 1HD2 8 A ASN 81 2HD2 8 A ASN 95 1HD2 8 A ASN 95 2HD2 8 A ASN 96 1HD2 8 A ASN 96 2HD2 8 A GLN 97 1HE2 8 A GLN 97 2HE2 8 A ASN 111 1HD2 8 A ASN 111 2HD2 9 A GLN 4 1HE2 9 A GLN 4 2HE2 9 A ASN 6 1HD2 9 A ASN 6 2HD2 9 A ASN 14 1HD2 9 A ASN 14 2HD2 9 A ASN 15 1HD2 9 A ASN 15 2HD2 9 A ASN 31 1HD2 9 A ASN 31 2HD2 9 A GLN 32 1HE2 9 A GLN 32 2HE2 9 A ASN 33 1HD2 9 A ASN 33 2HD2 9 A GLN 36 1HE2 9 A GLN 36 2HE2 9 A GLN 41 1HE2 9 A GLN 41 2HE2 9 A ASN 45 1HD2 9 A ASN 45 2HD2 9 A GLN 48 1HE2 9 A GLN 48 2HE2 9 A GLN 53 1HE2 9 A GLN 53 2HE2 9 A GLN 54 1HE2 9 A GLN 54 2HE2 9 A GLN 58 1HE2 9 A GLN 58 2HE2 9 A ASN 59 1HD2 9 A ASN 59 2HD2 9 A ASN 67 1HD2 9 A ASN 67 2HD2 9 A ASN 79 1HD2 9 A ASN 79 2HD2 9 A ASN 81 1HD2 9 A ASN 81 2HD2 9 A ASN 95 1HD2 9 A ASN 95 2HD2 9 A ASN 96 1HD2 9 A ASN 96 2HD2 9 A GLN 97 1HE2 9 A GLN 97 2HE2 9 A ASN 111 1HD2 9 A ASN 111 2HD2 10 A GLN 4 1HE2 10 A GLN 4 2HE2 10 A ASN 6 1HD2 10 A ASN 6 2HD2 10 A ASN 14 1HD2 10 A ASN 14 2HD2 10 A ASN 15 1HD2 10 A ASN 15 2HD2 10 A ASN 31 1HD2 10 A ASN 31 2HD2 10 A GLN 32 1HE2 10 A GLN 32 2HE2 10 A ASN 33 1HD2 10 A ASN 33 2HD2 10 A GLN 36 1HE2 10 A GLN 36 2HE2 10 A GLN 41 1HE2 10 A GLN 41 2HE2 10 A ASN 45 1HD2 10 A ASN 45 2HD2 10 A GLN 48 1HE2 10 A GLN 48 2HE2 10 A GLN 53 1HE2 10 A GLN 53 2HE2 10 A GLN 54 1HE2 10 A GLN 54 2HE2 10 A GLN 58 1HE2 10 A GLN 58 2HE2 10 A ASN 59 1HD2 10 A ASN 59 2HD2 10 A ASN 67 1HD2 10 A ASN 67 2HD2 10 A ASN 79 1HD2 10 A ASN 79 2HD2 10 A ASN 81 1HD2 10 A ASN 81 2HD2 10 A ASN 95 1HD2 10 A ASN 95 2HD2 10 A ASN 96 1HD2 10 A ASN 96 2HD2 10 A GLN 97 1HE2 10 A GLN 97 2HE2 10 A ASN 111 1HD2 10 A ASN 111 2HD2 11 A GLN 4 1HE2 11 A GLN 4 2HE2 11 A ASN 6 1HD2 11 A ASN 6 2HD2 11 A ASN 14 1HD2 11 A ASN 14 2HD2 11 A ASN 15 1HD2 11 A ASN 15 2HD2 11 A ASN 31 1HD2 11 A ASN 31 2HD2 11 A GLN 32 1HE2 11 A GLN 32 2HE2 11 A ASN 33 1HD2 11 A ASN 33 2HD2 11 A GLN 36 1HE2 11 A GLN 36 2HE2 11 A GLN 41 1HE2 11 A GLN 41 2HE2 11 A ASN 45 1HD2 11 A ASN 45 2HD2 11 A GLN 48 1HE2 11 A GLN 48 2HE2 11 A GLN 53 1HE2 11 A GLN 53 2HE2 11 A GLN 54 1HE2 11 A GLN 54 2HE2 11 A GLN 58 1HE2 11 A GLN 58 2HE2 11 A ASN 59 1HD2 11 A ASN 59 2HD2 11 A ASN 67 1HD2 11 A ASN 67 2HD2 11 A ASN 79 1HD2 11 A ASN 79 2HD2 11 A ASN 81 1HD2 11 A ASN 81 2HD2 11 A ASN 95 1HD2 11 A ASN 95 2HD2 11 A ASN 96 1HD2 11 A ASN 96 2HD2 11 A GLN 97 1HE2 11 A GLN 97 2HE2 11 A ASN 111 1HD2 11 A ASN 111 2HD2 12 A GLN 4 1HE2 12 A GLN 4 2HE2 12 A ASN 6 1HD2 12 A ASN 6 2HD2 12 A ASN 14 1HD2 12 A ASN 14 2HD2 12 A ASN 15 1HD2 12 A ASN 15 2HD2 12 A ASN 31 1HD2 12 A ASN 31 2HD2 12 A GLN 32 1HE2 12 A GLN 32 2HE2 12 A ASN 33 1HD2 12 A ASN 33 2HD2 12 A GLN 36 1HE2 12 A GLN 36 2HE2 12 A GLN 41 1HE2 12 A GLN 41 2HE2 12 A ASN 45 1HD2 12 A ASN 45 2HD2 12 A GLN 48 1HE2 12 A GLN 48 2HE2 12 A GLN 53 1HE2 12 A GLN 53 2HE2 12 A GLN 54 1HE2 12 A GLN 54 2HE2 12 A GLN 58 1HE2 12 A GLN 58 2HE2 12 A ASN 59 1HD2 12 A ASN 59 2HD2 12 A ASN 67 1HD2 12 A ASN 67 2HD2 12 A ASN 79 1HD2 12 A ASN 79 2HD2 12 A ASN 81 1HD2 12 A ASN 81 2HD2 12 A ASN 95 1HD2 12 A ASN 95 2HD2 12 A ASN 96 1HD2 12 A ASN 96 2HD2 12 A GLN 97 1HE2 12 A GLN 97 2HE2 12 A ASN 111 1HD2 12 A ASN 111 2HD2 13 A GLN 4 1HE2 13 A GLN 4 2HE2 13 A ASN 6 1HD2 13 A ASN 6 2HD2 13 A ASN 14 1HD2 13 A ASN 14 2HD2 13 A ASN 15 1HD2 13 A ASN 15 2HD2 13 A ASN 31 1HD2 13 A ASN 31 2HD2 13 A GLN 32 1HE2 13 A GLN 32 2HE2 13 A ASN 33 1HD2 13 A ASN 33 2HD2 13 A GLN 36 1HE2 13 A GLN 36 2HE2 13 A GLN 41 1HE2 13 A GLN 41 2HE2 13 A ASN 45 1HD2 13 A ASN 45 2HD2 13 A GLN 48 1HE2 13 A GLN 48 2HE2 13 A GLN 53 1HE2 13 A GLN 53 2HE2 13 A GLN 54 1HE2 13 A GLN 54 2HE2 13 A GLN 58 1HE2 13 A GLN 58 2HE2 13 A ASN 59 1HD2 13 A ASN 59 2HD2 13 A ASN 67 1HD2 13 A ASN 67 2HD2 13 A ASN 79 1HD2 13 A ASN 79 2HD2 13 A ASN 81 1HD2 13 A ASN 81 2HD2 13 A ASN 95 1HD2 13 A ASN 95 2HD2 13 A ASN 96 1HD2 13 A ASN 96 2HD2 13 A GLN 97 1HE2 13 A GLN 97 2HE2 13 A ASN 111 1HD2 13 A ASN 111 2HD2 14 A GLN 4 1HE2 14 A GLN 4 2HE2 14 A ASN 6 1HD2 14 A ASN 6 2HD2 14 A ASN 14 1HD2 14 A ASN 14 2HD2 14 A ASN 15 1HD2 14 A ASN 15 2HD2 14 A ASN 31 1HD2 14 A ASN 31 2HD2 14 A GLN 32 1HE2 14 A GLN 32 2HE2 14 A ASN 33 1HD2 14 A ASN 33 2HD2 14 A GLN 36 1HE2 14 A GLN 36 2HE2 14 A GLN 41 1HE2 14 A GLN 41 2HE2 14 A ASN 45 1HD2 14 A ASN 45 2HD2 14 A GLN 48 1HE2 14 A GLN 48 2HE2 14 A GLN 53 1HE2 14 A GLN 53 2HE2 14 A GLN 54 1HE2 14 A GLN 54 2HE2 14 A GLN 58 1HE2 14 A GLN 58 2HE2 14 A ASN 59 1HD2 14 A ASN 59 2HD2 14 A ASN 67 1HD2 14 A ASN 67 2HD2 14 A ASN 79 1HD2 14 A ASN 79 2HD2 14 A ASN 81 1HD2 14 A ASN 81 2HD2 14 A ASN 95 1HD2 14 A ASN 95 2HD2 14 A ASN 96 1HD2 14 A ASN 96 2HD2 14 A GLN 97 1HE2 14 A GLN 97 2HE2 14 A ASN 111 1HD2 14 A ASN 111 2HD2 15 A GLN 4 1HE2 15 A GLN 4 2HE2 15 A ASN 6 1HD2 15 A ASN 6 2HD2 15 A ASN 14 1HD2 15 A ASN 14 2HD2 15 A ASN 15 1HD2 15 A ASN 15 2HD2 15 A ASN 31 1HD2 15 A ASN 31 2HD2 15 A GLN 32 1HE2 15 A GLN 32 2HE2 15 A ASN 33 1HD2 15 A ASN 33 2HD2 15 A GLN 36 1HE2 15 A GLN 36 2HE2 15 A GLN 41 1HE2 15 A GLN 41 2HE2 15 A ASN 45 1HD2 15 A ASN 45 2HD2 15 A GLN 48 1HE2 15 A GLN 48 2HE2 15 A GLN 53 1HE2 15 A GLN 53 2HE2 15 A GLN 54 1HE2 15 A GLN 54 2HE2 15 A GLN 58 1HE2 15 A GLN 58 2HE2 15 A ASN 59 1HD2 15 A ASN 59 2HD2 15 A ASN 67 1HD2 15 A ASN 67 2HD2 15 A ASN 79 1HD2 15 A ASN 79 2HD2 15 A ASN 81 1HD2 15 A ASN 81 2HD2 15 A ASN 95 1HD2 15 A ASN 95 2HD2 15 A ASN 96 1HD2 15 A ASN 96 2HD2 15 A GLN 97 1HE2 15 A GLN 97 2HE2 15 A ASN 111 1HD2 15 A ASN 111 2HD2 16 A GLN 4 1HE2 16 A GLN 4 2HE2 16 A ASN 6 1HD2 16 A ASN 6 2HD2 16 A ASN 14 1HD2 16 A ASN 14 2HD2 16 A ASN 15 1HD2 16 A ASN 15 2HD2 16 A ASN 31 1HD2 16 A ASN 31 2HD2 16 A GLN 32 1HE2 16 A GLN 32 2HE2 16 A ASN 33 1HD2 16 A ASN 33 2HD2 16 A GLN 36 1HE2 16 A GLN 36 2HE2 16 A GLN 41 1HE2 16 A GLN 41 2HE2 16 A ASN 45 1HD2 16 A ASN 45 2HD2 16 A GLN 48 1HE2 16 A GLN 48 2HE2 16 A GLN 53 1HE2 16 A GLN 53 2HE2 16 A GLN 54 1HE2 16 A GLN 54 2HE2 16 A GLN 58 1HE2 16 A GLN 58 2HE2 16 A ASN 59 1HD2 16 A ASN 59 2HD2 16 A ASN 67 1HD2 16 A ASN 67 2HD2 16 A ASN 79 1HD2 16 A ASN 79 2HD2 16 A ASN 81 1HD2 16 A ASN 81 2HD2 16 A ASN 95 1HD2 16 A ASN 95 2HD2 16 A ASN 96 1HD2 16 A ASN 96 2HD2 16 A GLN 97 1HE2 16 A GLN 97 2HE2 16 A ASN 111 1HD2 16 A ASN 111 2HD2 17 A GLN 4 1HE2 17 A GLN 4 2HE2 17 A ASN 6 1HD2 17 A ASN 6 2HD2 17 A ASN 14 1HD2 17 A ASN 14 2HD2 17 A ASN 15 1HD2 17 A ASN 15 2HD2 17 A ASN 31 1HD2 17 A ASN 31 2HD2 17 A GLN 32 1HE2 17 A GLN 32 2HE2 17 A ASN 33 1HD2 17 A ASN 33 2HD2 17 A GLN 36 1HE2 17 A GLN 36 2HE2 17 A GLN 41 1HE2 17 A GLN 41 2HE2 17 A ASN 45 1HD2 17 A ASN 45 2HD2 17 A GLN 48 1HE2 17 A GLN 48 2HE2 17 A GLN 53 1HE2 17 A GLN 53 2HE2 17 A GLN 54 1HE2 17 A GLN 54 2HE2 17 A GLN 58 1HE2 17 A GLN 58 2HE2 17 A ASN 59 1HD2 17 A ASN 59 2HD2 17 A ASN 67 1HD2 17 A ASN 67 2HD2 17 A ASN 79 1HD2 17 A ASN 79 2HD2 17 A ASN 81 1HD2 17 A ASN 81 2HD2 17 A ASN 95 1HD2 17 A ASN 95 2HD2 17 A ASN 96 1HD2 17 A ASN 96 2HD2 17 A GLN 97 1HE2 17 A GLN 97 2HE2 17 A ASN 111 1HD2 17 A ASN 111 2HD2 18 A GLN 4 1HE2 18 A GLN 4 2HE2 18 A ASN 6 1HD2 18 A ASN 6 2HD2 18 A ASN 14 1HD2 18 A ASN 14 2HD2 18 A ASN 15 1HD2 18 A ASN 15 2HD2 18 A ASN 31 1HD2 18 A ASN 31 2HD2 18 A GLN 32 1HE2 18 A GLN 32 2HE2 18 A ASN 33 1HD2 18 A ASN 33 2HD2 18 A GLN 36 1HE2 18 A GLN 36 2HE2 18 A GLN 41 1HE2 18 A GLN 41 2HE2 18 A ASN 45 1HD2 18 A ASN 45 2HD2 18 A GLN 48 1HE2 18 A GLN 48 2HE2 18 A GLN 53 1HE2 18 A GLN 53 2HE2 18 A GLN 54 1HE2 18 A GLN 54 2HE2 18 A GLN 58 1HE2 18 A GLN 58 2HE2 18 A ASN 59 1HD2 18 A ASN 59 2HD2 18 A ASN 67 1HD2 18 A ASN 67 2HD2 18 A ASN 79 1HD2 18 A ASN 79 2HD2 18 A ASN 81 1HD2 18 A ASN 81 2HD2 18 A ASN 95 1HD2 18 A ASN 95 2HD2 18 A ASN 96 1HD2 18 A ASN 96 2HD2 18 A GLN 97 1HE2 18 A GLN 97 2HE2 18 A ASN 111 1HD2 18 A ASN 111 2HD2 19 A GLN 4 1HE2 19 A GLN 4 2HE2 19 A ASN 6 1HD2 19 A ASN 6 2HD2 19 A ASN 14 1HD2 19 A ASN 14 2HD2 19 A ASN 15 1HD2 19 A ASN 15 2HD2 19 A ASN 31 1HD2 19 A ASN 31 2HD2 19 A GLN 32 1HE2 19 A GLN 32 2HE2 19 A ASN 33 1HD2 19 A ASN 33 2HD2 19 A GLN 36 1HE2 19 A GLN 36 2HE2 19 A GLN 41 1HE2 19 A GLN 41 2HE2 19 A ASN 45 1HD2 19 A ASN 45 2HD2 19 A GLN 48 1HE2 19 A GLN 48 2HE2 19 A GLN 53 1HE2 19 A GLN 53 2HE2 19 A GLN 54 1HE2 19 A GLN 54 2HE2 19 A GLN 58 1HE2 19 A GLN 58 2HE2 19 A ASN 59 1HD2 19 A ASN 59 2HD2 19 A ASN 67 1HD2 19 A ASN 67 2HD2 19 A ASN 79 1HD2 19 A ASN 79 2HD2 19 A ASN 81 1HD2 19 A ASN 81 2HD2 19 A ASN 95 1HD2 19 A ASN 95 2HD2 19 A ASN 96 1HD2 19 A ASN 96 2HD2 19 A GLN 97 1HE2 19 A GLN 97 2HE2 19 A ASN 111 1HD2 19 A ASN 111 2HD2 20 A GLN 4 1HE2 20 A GLN 4 2HE2 20 A ASN 6 1HD2 20 A ASN 6 2HD2 20 A ASN 14 1HD2 20 A ASN 14 2HD2 20 A ASN 15 1HD2 20 A ASN 15 2HD2 20 A ASN 31 1HD2 20 A ASN 31 2HD2 20 A GLN 32 1HE2 20 A GLN 32 2HE2 20 A ASN 33 1HD2 20 A ASN 33 2HD2 20 A GLN 36 1HE2 20 A GLN 36 2HE2 20 A GLN 41 1HE2 20 A GLN 41 2HE2 20 A ASN 45 1HD2 20 A ASN 45 2HD2 20 A GLN 48 1HE2 20 A GLN 48 2HE2 20 A GLN 53 1HE2 20 A GLN 53 2HE2 20 A GLN 54 1HE2 20 A GLN 54 2HE2 20 A GLN 58 1HE2 20 A GLN 58 2HE2 20 A ASN 59 1HD2 20 A ASN 59 2HD2 20 A ASN 67 1HD2 20 A ASN 67 2HD2 20 A ASN 79 1HD2 20 A ASN 79 2HD2 20 A ASN 81 1HD2 20 A ASN 81 2HD2 20 A ASN 95 1HD2 20 A ASN 95 2HD2 20 A ASN 96 1HD2 20 A ASN 96 2HD2 20 A GLN 97 1HE2 20 A GLN 97 2HE2 20 A ASN 111 1HD2 20 A ASN 111 2HD2 OTHER IMPORTANT ISSUES ==> The following residues have missing atoms: RES MOD#C SEQ ATOMS GLU( 1 A 7) HE2 ASP( 1 A 8) HD2 ASP( 1 A 20) HD2 ASP( 1 A 23) HD2 ASP( 1 A 35) HD2 GLU( 1 A 51) HE2 HIS( 1 A 55) HD1 GLU( 1 A 60) HE2 ASP( 1 A 62) HD2 ASP( 1 A 72) HD2 ASP( 1 A 74) HD2 ASP( 1 A 92) HD2 GLU( 1 A 104) HE2 GLU( 1 A 115) HE2 HIS( 1 A 116) HE2 HIS( 1 A 117) HE2 HIS( 1 A 118) HD1 HIS( 1 A 119) HE2 HIS( 1 A 120) HD1 HIS( 1 A 121) HE2 GLU( 2 A 7) HE2 ASP( 2 A 8) HD2 ASP( 2 A 20) HD2 ASP( 2 A 23) HD2 ASP( 2 A 35) HD2 GLU( 2 A 51) HE2 HIS( 2 A 55) HD1 GLU( 2 A 60) HE2 ASP( 2 A 62) HD2 ASP( 2 A 72) HD2 ASP( 2 A 74) HD2 ASP( 2 A 92) HD2 GLU( 2 A 104) HE2 GLU( 2 A 115) HE2 HIS( 2 A 116) HE2 HIS( 2 A 117) HD1 HIS( 2 A 118) HE2 HIS( 2 A 119) HD1 HIS( 2 A 120) HD1 HIS( 2 A 121) HD1 GLU( 3 A 7) HE2 ASP( 3 A 8) HD2 ASP( 3 A 20) HD2 ASP( 3 A 23) HD2 ASP( 3 A 35) HD2 GLU( 3 A 51) HE2 HIS( 3 A 55) HD1 GLU( 3 A 60) HE2 ASP( 3 A 62) HD2 ASP( 3 A 72) HD2 ASP( 3 A 74) HD2 ASP( 3 A 92) HD2 GLU( 3 A 104) HE2 GLU( 3 A 115) HE2 HIS( 3 A 116) HE2 HIS( 3 A 117) HD1 HIS( 3 A 118) HD1 HIS( 3 A 119) HD1 HIS( 3 A 120) HD1 HIS( 3 A 121) HD1 GLU( 4 A 7) HE2 ASP( 4 A 8) HD2 ASP( 4 A 20) HD2 ASP( 4 A 23) HD2 ASP( 4 A 35) HD2 GLU( 4 A 51) HE2 HIS( 4 A 55) HD1 GLU( 4 A 60) HE2 ASP( 4 A 62) HD2 ASP( 4 A 72) HD2 ASP( 4 A 74) HD2 ASP( 4 A 92) HD2 GLU( 4 A 104) HE2 GLU( 4 A 115) HE2 HIS( 4 A 116) HE2 HIS( 4 A 117) HE2 HIS( 4 A 118) HE2 HIS( 4 A 119) HD1 HIS( 4 A 120) HE2 HIS( 4 A 121) HE2 GLU( 5 A 7) HE2 ASP( 5 A 8) HD2 ASP( 5 A 20) HD2 ASP( 5 A 23) HD2 ASP( 5 A 35) HD2 GLU( 5 A 51) HE2 HIS( 5 A 55) HD1 GLU( 5 A 60) HE2 ASP( 5 A 62) HD2 ASP( 5 A 72) HD2 ASP( 5 A 74) HD2 ASP( 5 A 92) HD2 GLU( 5 A 104) HE2 GLU( 5 A 115) HE2 HIS( 5 A 116) HE2 HIS( 5 A 117) HD1 HIS( 5 A 118) HE2 HIS( 5 A 119) HE2 HIS( 5 A 120) HD1 HIS( 5 A 121) HD1 GLU( 6 A 7) HE2 ASP( 6 A 8) HD2 ASP( 6 A 20) HD2 ASP( 6 A 23) HD2 ASP( 6 A 35) HD2 GLU( 6 A 51) HE2 HIS( 6 A 55) HD1 GLU( 6 A 60) HE2 ASP( 6 A 62) HD2 ASP( 6 A 72) HD2 ASP( 6 A 74) HD2 ASP( 6 A 92) HD2 GLU( 6 A 104) HE2 GLU( 6 A 115) HE2 HIS( 6 A 116) HE2 HIS( 6 A 117) HE2 HIS( 6 A 118) HE2 HIS( 6 A 119) HE2 HIS( 6 A 120) HD1 HIS( 6 A 121) HD1 GLU( 7 A 7) HE2 ASP( 7 A 8) HD2 ASP( 7 A 20) HD2 ASP( 7 A 23) HD2 ASP( 7 A 35) HD2 GLU( 7 A 51) HE2 HIS( 7 A 55) HD1 GLU( 7 A 60) HE2 ASP( 7 A 62) HD2 ASP( 7 A 72) HD2 ASP( 7 A 74) HD2 ASP( 7 A 92) HD2 GLU( 7 A 104) HE2 GLU( 7 A 115) HE2 HIS( 7 A 116) HE2 HIS( 7 A 117) HE2 HIS( 7 A 118) HD1 HIS( 7 A 119) HD1 HIS( 7 A 120) HE2 HIS( 7 A 121) HD1 GLU( 8 A 7) HE2 ASP( 8 A 8) HD2 ASP( 8 A 20) HD2 ASP( 8 A 23) HD2 ASP( 8 A 35) HD2 GLU( 8 A 51) HE2 HIS( 8 A 55) HD1 GLU( 8 A 60) HE2 ASP( 8 A 62) HD2 ASP( 8 A 72) HD2 ASP( 8 A 74) HD2 ASP( 8 A 92) HD2 GLU( 8 A 104) HE2 GLU( 8 A 115) HE2 HIS( 8 A 116) HE2 HIS( 8 A 117) HE2 HIS( 8 A 118) HE2 HIS( 8 A 119) HD1 HIS( 8 A 120) HD1 HIS( 8 A 121) HD1 GLU( 9 A 7) HE2 ASP( 9 A 8) HD2 ASP( 9 A 20) HD2 ASP( 9 A 23) HD2 ASP( 9 A 35) HD2 GLU( 9 A 51) HE2 HIS( 9 A 55) HD1 GLU( 9 A 60) HE2 ASP( 9 A 62) HD2 ASP( 9 A 72) HD2 ASP( 9 A 74) HD2 ASP( 9 A 92) HD2 GLU( 9 A 104) HE2 GLU( 9 A 115) HE2 HIS( 9 A 116) HE2 HIS( 9 A 117) HD1 HIS( 9 A 118) HE2 HIS( 9 A 119) HE2 HIS( 9 A 120) HD1 HIS( 9 A 121) HE2 GLU( 10 A 7) HE2 ASP( 10 A 8) HD2 ASP( 10 A 20) HD2 ASP( 10 A 23) HD2 ASP( 10 A 35) HD2 GLU( 10 A 51) HE2 HIS( 10 A 55) HD1 GLU( 10 A 60) HE2 ASP( 10 A 62) HD2 ASP( 10 A 72) HD2 ASP( 10 A 74) HD2 ASP( 10 A 92) HD2 GLU( 10 A 104) HE2 GLU( 10 A 115) HE2 HIS( 10 A 116) HD1 HIS( 10 A 117) HD1 HIS( 10 A 118) HE2 HIS( 10 A 119) HE2 HIS( 10 A 120) HE2 HIS( 10 A 121) HE2 GLU( 11 A 7) HE2 ASP( 11 A 8) HD2 ASP( 11 A 20) HD2 ASP( 11 A 23) HD2 ASP( 11 A 35) HD2 GLU( 11 A 51) HE2 HIS( 11 A 55) HD1 GLU( 11 A 60) HE2 ASP( 11 A 62) HD2 ASP( 11 A 72) HD2 ASP( 11 A 74) HD2 ASP( 11 A 92) HD2 GLU( 11 A 104) HE2 GLU( 11 A 115) HE2 HIS( 11 A 116) HE2 HIS( 11 A 117) HE2 HIS( 11 A 118) HE2 HIS( 11 A 119) HD1 HIS( 11 A 120) HD1 HIS( 11 A 121) HD1 GLU( 12 A 7) HE2 ASP( 12 A 8) HD2 ASP( 12 A 20) HD2 ASP( 12 A 23) HD2 ASP( 12 A 35) HD2 GLU( 12 A 51) HE2 HIS( 12 A 55) HD1 GLU( 12 A 60) HE2 ASP( 12 A 62) HD2 ASP( 12 A 72) HD2 ASP( 12 A 74) HD2 ASP( 12 A 92) HD2 GLU( 12 A 104) HE2 GLU( 12 A 115) HE2 HIS( 12 A 116) HE2 HIS( 12 A 117) HD1 HIS( 12 A 118) HD1 HIS( 12 A 119) HE2 HIS( 12 A 120) HD1 HIS( 12 A 121) HE2 GLU( 13 A 7) HE2 ASP( 13 A 8) HD2 ASP( 13 A 20) HD2 ASP( 13 A 23) HD2 ASP( 13 A 35) HD2 GLU( 13 A 51) HE2 HIS( 13 A 55) HD1 GLU( 13 A 60) HE2 ASP( 13 A 62) HD2 ASP( 13 A 72) HD2 ASP( 13 A 74) HD2 ASP( 13 A 92) HD2 GLU( 13 A 104) HE2 GLU( 13 A 115) HE2 HIS( 13 A 116) HD1 HIS( 13 A 117) HD1 HIS( 13 A 118) HD1 HIS( 13 A 119) HE2 HIS( 13 A 120) HE2 HIS( 13 A 121) HE2 GLU( 14 A 7) HE2 ASP( 14 A 8) HD2 ASP( 14 A 20) HD2 ASP( 14 A 23) HD2 ASP( 14 A 35) HD2 GLU( 14 A 51) HE2 HIS( 14 A 55) HD1 GLU( 14 A 60) HE2 ASP( 14 A 62) HD2 ASP( 14 A 72) HD2 ASP( 14 A 74) HD2 ASP( 14 A 92) HD2 GLU( 14 A 104) HE2 GLU( 14 A 115) HE2 HIS( 14 A 116) HE2 HIS( 14 A 117) HE2 HIS( 14 A 118) HD1 HIS( 14 A 119) HD1 HIS( 14 A 120) HD1 HIS( 14 A 121) HE2 GLU( 15 A 7) HE2 ASP( 15 A 8) HD2 ASP( 15 A 20) HD2 ASP( 15 A 23) HD2 ASP( 15 A 35) HD2 GLU( 15 A 51) HE2 HIS( 15 A 55) HD1 GLU( 15 A 60) HE2 ASP( 15 A 62) HD2 ASP( 15 A 72) HD2 ASP( 15 A 74) HD2 ASP( 15 A 92) HD2 GLU( 15 A 104) HE2 GLU( 15 A 115) HE2 HIS( 15 A 116) HD1 HIS( 15 A 117) HE2 HIS( 15 A 118) HE2 HIS( 15 A 119) HE2 HIS( 15 A 120) HE2 HIS( 15 A 121) HD1 GLU( 16 A 7) HE2 ASP( 16 A 8) HD2 ASP( 16 A 20) HD2 ASP( 16 A 23) HD2 ASP( 16 A 35) HD2 GLU( 16 A 51) HE2 HIS( 16 A 55) HD1 GLU( 16 A 60) HE2 ASP( 16 A 62) HD2 ASP( 16 A 72) HD2 ASP( 16 A 74) HD2 ASP( 16 A 92) HD2 GLU( 16 A 104) HE2 GLU( 16 A 115) HE2 HIS( 16 A 116) HE2 HIS( 16 A 117) HD1 HIS( 16 A 118) HD1 HIS( 16 A 119) HE2 HIS( 16 A 120) HD1 HIS( 16 A 121) HD1 GLU( 17 A 7) HE2 ASP( 17 A 8) HD2 ASP( 17 A 20) HD2 ASP( 17 A 23) HD2 ASP( 17 A 35) HD2 GLU( 17 A 51) HE2 HIS( 17 A 55) HD1 GLU( 17 A 60) HE2 ASP( 17 A 62) HD2 ASP( 17 A 72) HD2 ASP( 17 A 74) HD2 ASP( 17 A 92) HD2 GLU( 17 A 104) HE2 GLU( 17 A 115) HE2 HIS( 17 A 116) HE2 HIS( 17 A 117) HD1 HIS( 17 A 118) HE2 HIS( 17 A 119) HE2 HIS( 17 A 120) HD1 HIS( 17 A 121) HE2 GLU( 18 A 7) HE2 ASP( 18 A 8) HD2 ASP( 18 A 20) HD2 ASP( 18 A 23) HD2 ASP( 18 A 35) HD2 GLU( 18 A 51) HE2 HIS( 18 A 55) HD1 GLU( 18 A 60) HE2 ASP( 18 A 62) HD2 ASP( 18 A 72) HD2 ASP( 18 A 74) HD2 ASP( 18 A 92) HD2 GLU( 18 A 104) HE2 GLU( 18 A 115) HE2 HIS( 18 A 116) HD1 HIS( 18 A 117) HE2 HIS( 18 A 118) HE2 HIS( 18 A 119) HE2 HIS( 18 A 120) HD1 HIS( 18 A 121) HE2 GLU( 19 A 7) HE2 ASP( 19 A 8) HD2 ASP( 19 A 20) HD2 ASP( 19 A 23) HD2 ASP( 19 A 35) HD2 GLU( 19 A 51) HE2 HIS( 19 A 55) HD1 GLU( 19 A 60) HE2 ASP( 19 A 62) HD2 ASP( 19 A 72) HD2 ASP( 19 A 74) HD2 ASP( 19 A 92) HD2 GLU( 19 A 104) HE2 GLU( 19 A 115) HE2 HIS( 19 A 116) HE2 HIS( 19 A 117) HD1 HIS( 19 A 118) HD1 HIS( 19 A 119) HD1 HIS( 19 A 120) HD1 HIS( 19 A 121) HD1 GLU( 20 A 7) HE2 ASP( 20 A 8) HD2 ASP( 20 A 20) HD2 ASP( 20 A 23) HD2 ASP( 20 A 35) HD2 GLU( 20 A 51) HE2 HIS( 20 A 55) HD1 GLU( 20 A 60) HE2 ASP( 20 A 62) HD2 ASP( 20 A 72) HD2 ASP( 20 A 74) HD2 ASP( 20 A 92) HD2 GLU( 20 A 104) HE2 GLU( 20 A 115) HE2 HIS( 20 A 116) HE2 HIS( 20 A 117) HD1 HIS( 20 A 118) HD1 HIS( 20 A 119) HD1 HIS( 20 A 120) HD1 HIS( 20 A 121) HD1 ==> The following residues have extra atoms: RES MOD#C SEQ ATOMS HIS( 1 A 121) O2 HIS( 2 A 121) O2 HIS( 3 A 121) O2 HIS( 4 A 121) O2 HIS( 5 A 121) O2 HIS( 6 A 121) O2 HIS( 7 A 121) O2 HIS( 8 A 121) O2 HIS( 9 A 121) O2 HIS( 10 A 121) O2 HIS( 11 A 121) O2 HIS( 12 A 121) O2 HIS( 13 A 121) O2 HIS( 14 A 121) O2 HIS( 15 A 121) O2 HIS( 16 A 121) O2 HIS( 17 A 121) O2 HIS( 18 A 121) O2 HIS( 19 A 121) O2 HIS( 20 A 121) O2 UUR17A_R3Cons_em_bcr3.pdb: Missing KEYWDS records UUR17A_R3Cons_em_bcr3.pdb: Missing TITLE record