May. 11, 00:27:11 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 O LEU 107 - A H VAL 111 16 Dist = 1.59 A O LEU 107 - A H VAL 111 10 Dist = 1.60 A O TRP 83 - A H TRP 87 8 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 0.009 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 -------------------------------------------------------------------------------- -7.7 CYS A 27 1 N - CA - CB 102.8 110.5 -7.6 CYS A 27 2 N - CA - CB 102.9 110.5 -7.7 CYS A 27 3 N - CA - CB 102.8 110.5 -8.0 CYS A 27 4 N - CA - CB 102.5 110.5 -7.8 CYS A 27 5 N - CA - CB 102.7 110.5 -8.0 CYS A 27 6 N - CA - CB 102.5 110.5 -4.0 GLY A 93 6 N - CA - C 108.5 112.5 -7.8 CYS A 27 7 N - CA - CB 102.7 110.5 -7.6 CYS A 27 8 N - CA - CB 102.9 110.5 -7.6 CYS A 27 9 N - CA - CB 102.9 110.5 -7.8 CYS A 27 10 N - CA - CB 102.7 110.5 -7.9 CYS A 27 11 N - CA - CB 102.6 110.5 -8.0 CYS A 27 12 N - CA - CB 102.5 110.5 -7.9 CYS A 27 13 N - CA - CB 102.6 110.5 -7.7 CYS A 27 14 N - CA - CB 102.8 110.5 -7.7 CYS A 27 15 N - CA - CB 102.8 110.5 -3.8 GLU A 96 15 N - CA - C 107.4 111.2 -7.7 CYS A 27 16 N - CA - CB 102.8 110.5 -7.9 CYS A 27 17 N - CA - CB 102.6 110.5 -7.8 CYS A 27 18 N - CA - CB 102.7 110.5 -7.6 CYS A 27 19 N - CA - CB 102.9 110.5 -7.8 CYS A 27 20 N - CA - CB 102.7 110.5 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 25 1HE2 1 A GLN 25 2HE2 1 A ASN 45 1HD2 1 A ASN 45 2HD2 1 A ASN 46 1HD2 1 A ASN 46 2HD2 1 A ASN 52 1HD2 1 A ASN 52 2HD2 1 A ASN 53 1HD2 1 A ASN 53 2HD2 1 A ASN 56 1HD2 1 A ASN 56 2HD2 1 A ASN 64 1HD2 1 A ASN 64 2HD2 1 A ASN 75 1HD2 1 A ASN 75 2HD2 1 A ASN 76 1HD2 1 A ASN 76 2HD2 1 A ASN 100 1HD2 1 A ASN 100 2HD2 1 A ASN 120 1HD2 1 A ASN 120 2HD2 2 A GLN 25 1HE2 2 A GLN 25 2HE2 2 A ASN 45 1HD2 2 A ASN 45 2HD2 2 A ASN 46 1HD2 2 A ASN 46 2HD2 2 A ASN 52 1HD2 2 A ASN 52 2HD2 2 A ASN 53 1HD2 2 A ASN 53 2HD2 2 A ASN 56 1HD2 2 A ASN 56 2HD2 2 A ASN 64 1HD2 2 A ASN 64 2HD2 2 A ASN 75 1HD2 2 A ASN 75 2HD2 2 A ASN 76 1HD2 2 A ASN 76 2HD2 2 A ASN 100 1HD2 2 A ASN 100 2HD2 2 A ASN 120 1HD2 2 A ASN 120 2HD2 3 A GLN 25 1HE2 3 A GLN 25 2HE2 3 A ASN 45 1HD2 3 A ASN 45 2HD2 3 A ASN 46 1HD2 3 A ASN 46 2HD2 3 A ASN 52 1HD2 3 A ASN 52 2HD2 3 A ASN 53 1HD2 3 A ASN 53 2HD2 3 A ASN 56 1HD2 3 A ASN 56 2HD2 3 A ASN 64 1HD2 3 A ASN 64 2HD2 3 A ASN 75 1HD2 3 A ASN 75 2HD2 3 A ASN 76 1HD2 3 A ASN 76 2HD2 3 A ASN 100 1HD2 3 A ASN 100 2HD2 3 A ASN 120 1HD2 3 A ASN 120 2HD2 4 A GLN 25 1HE2 4 A GLN 25 2HE2 4 A ASN 45 1HD2 4 A ASN 45 2HD2 4 A ASN 46 1HD2 4 A ASN 46 2HD2 4 A ASN 52 1HD2 4 A ASN 52 2HD2 4 A ASN 53 1HD2 4 A ASN 53 2HD2 4 A ASN 56 1HD2 4 A ASN 56 2HD2 4 A ASN 64 1HD2 4 A ASN 64 2HD2 4 A ASN 75 1HD2 4 A ASN 75 2HD2 4 A ASN 76 1HD2 4 A ASN 76 2HD2 4 A ASN 100 1HD2 4 A ASN 100 2HD2 4 A ASN 120 1HD2 4 A ASN 120 2HD2 5 A GLN 25 1HE2 5 A GLN 25 2HE2 5 A ASN 45 1HD2 5 A ASN 45 2HD2 5 A ASN 46 1HD2 5 A ASN 46 2HD2 5 A ASN 52 1HD2 5 A ASN 52 2HD2 5 A ASN 53 1HD2 5 A ASN 53 2HD2 5 A ASN 56 1HD2 5 A ASN 56 2HD2 5 A ASN 64 1HD2 5 A ASN 64 2HD2 5 A ASN 75 1HD2 5 A ASN 75 2HD2 5 A ASN 76 1HD2 5 A ASN 76 2HD2 5 A ASN 100 1HD2 5 A ASN 100 2HD2 5 A ASN 120 1HD2 5 A ASN 120 2HD2 6 A GLN 25 1HE2 6 A GLN 25 2HE2 6 A ASN 45 1HD2 6 A ASN 45 2HD2 6 A ASN 46 1HD2 6 A ASN 46 2HD2 6 A ASN 52 1HD2 6 A ASN 52 2HD2 6 A ASN 53 1HD2 6 A ASN 53 2HD2 6 A ASN 56 1HD2 6 A ASN 56 2HD2 6 A ASN 64 1HD2 6 A ASN 64 2HD2 6 A ASN 75 1HD2 6 A ASN 75 2HD2 6 A ASN 76 1HD2 6 A ASN 76 2HD2 6 A ASN 100 1HD2 6 A ASN 100 2HD2 6 A ASN 120 1HD2 6 A ASN 120 2HD2 7 A GLN 25 1HE2 7 A GLN 25 2HE2 7 A ASN 45 1HD2 7 A ASN 45 2HD2 7 A ASN 46 1HD2 7 A ASN 46 2HD2 7 A ASN 52 1HD2 7 A ASN 52 2HD2 7 A ASN 53 1HD2 7 A ASN 53 2HD2 7 A ASN 56 1HD2 7 A ASN 56 2HD2 7 A ASN 64 1HD2 7 A ASN 64 2HD2 7 A ASN 75 1HD2 7 A ASN 75 2HD2 7 A ASN 76 1HD2 7 A ASN 76 2HD2 7 A ASN 100 1HD2 7 A ASN 100 2HD2 7 A ASN 120 1HD2 7 A ASN 120 2HD2 8 A GLN 25 1HE2 8 A GLN 25 2HE2 8 A ASN 45 1HD2 8 A ASN 45 2HD2 8 A ASN 46 1HD2 8 A ASN 46 2HD2 8 A ASN 52 1HD2 8 A ASN 52 2HD2 8 A ASN 53 1HD2 8 A ASN 53 2HD2 8 A ASN 56 1HD2 8 A ASN 56 2HD2 8 A ASN 64 1HD2 8 A ASN 64 2HD2 8 A ASN 75 1HD2 8 A ASN 75 2HD2 8 A ASN 76 1HD2 8 A ASN 76 2HD2 8 A ASN 100 1HD2 8 A ASN 100 2HD2 8 A ASN 120 1HD2 8 A ASN 120 2HD2 9 A GLN 25 1HE2 9 A GLN 25 2HE2 9 A ASN 45 1HD2 9 A ASN 45 2HD2 9 A ASN 46 1HD2 9 A ASN 46 2HD2 9 A ASN 52 1HD2 9 A ASN 52 2HD2 9 A ASN 53 1HD2 9 A ASN 53 2HD2 9 A ASN 56 1HD2 9 A ASN 56 2HD2 9 A ASN 64 1HD2 9 A ASN 64 2HD2 9 A ASN 75 1HD2 9 A ASN 75 2HD2 9 A ASN 76 1HD2 9 A ASN 76 2HD2 9 A ASN 100 1HD2 9 A ASN 100 2HD2 9 A ASN 120 1HD2 9 A ASN 120 2HD2 10 A GLN 25 1HE2 10 A GLN 25 2HE2 10 A ASN 45 1HD2 10 A ASN 45 2HD2 10 A ASN 46 1HD2 10 A ASN 46 2HD2 10 A ASN 52 1HD2 10 A ASN 52 2HD2 10 A ASN 53 1HD2 10 A ASN 53 2HD2 10 A ASN 56 1HD2 10 A ASN 56 2HD2 10 A ASN 64 1HD2 10 A ASN 64 2HD2 10 A ASN 75 1HD2 10 A ASN 75 2HD2 10 A ASN 76 1HD2 10 A ASN 76 2HD2 10 A ASN 100 1HD2 10 A ASN 100 2HD2 10 A ASN 120 1HD2 10 A ASN 120 2HD2 11 A GLN 25 1HE2 11 A GLN 25 2HE2 11 A ASN 45 1HD2 11 A ASN 45 2HD2 11 A ASN 46 1HD2 11 A ASN 46 2HD2 11 A ASN 52 1HD2 11 A ASN 52 2HD2 11 A ASN 53 1HD2 11 A ASN 53 2HD2 11 A ASN 56 1HD2 11 A ASN 56 2HD2 11 A ASN 64 1HD2 11 A ASN 64 2HD2 11 A ASN 75 1HD2 11 A ASN 75 2HD2 11 A ASN 76 1HD2 11 A ASN 76 2HD2 11 A ASN 100 1HD2 11 A ASN 100 2HD2 11 A ASN 120 1HD2 11 A ASN 120 2HD2 12 A GLN 25 1HE2 12 A GLN 25 2HE2 12 A ASN 45 1HD2 12 A ASN 45 2HD2 12 A ASN 46 1HD2 12 A ASN 46 2HD2 12 A ASN 52 1HD2 12 A ASN 52 2HD2 12 A ASN 53 1HD2 12 A ASN 53 2HD2 12 A ASN 56 1HD2 12 A ASN 56 2HD2 12 A ASN 64 1HD2 12 A ASN 64 2HD2 12 A ASN 75 1HD2 12 A ASN 75 2HD2 12 A ASN 76 1HD2 12 A ASN 76 2HD2 12 A ASN 100 1HD2 12 A ASN 100 2HD2 12 A ASN 120 1HD2 12 A ASN 120 2HD2 13 A GLN 25 1HE2 13 A GLN 25 2HE2 13 A ASN 45 1HD2 13 A ASN 45 2HD2 13 A ASN 46 1HD2 13 A ASN 46 2HD2 13 A ASN 52 1HD2 13 A ASN 52 2HD2 13 A ASN 53 1HD2 13 A ASN 53 2HD2 13 A ASN 56 1HD2 13 A ASN 56 2HD2 13 A ASN 64 1HD2 13 A ASN 64 2HD2 13 A ASN 75 1HD2 13 A ASN 75 2HD2 13 A ASN 76 1HD2 13 A ASN 76 2HD2 13 A ASN 100 1HD2 13 A ASN 100 2HD2 13 A ASN 120 1HD2 13 A ASN 120 2HD2 14 A GLN 25 1HE2 14 A GLN 25 2HE2 14 A ASN 45 1HD2 14 A ASN 45 2HD2 14 A ASN 46 1HD2 14 A ASN 46 2HD2 14 A ASN 52 1HD2 14 A ASN 52 2HD2 14 A ASN 53 1HD2 14 A ASN 53 2HD2 14 A ASN 56 1HD2 14 A ASN 56 2HD2 14 A ASN 64 1HD2 14 A ASN 64 2HD2 14 A ASN 75 1HD2 14 A ASN 75 2HD2 14 A ASN 76 1HD2 14 A ASN 76 2HD2 14 A ASN 100 1HD2 14 A ASN 100 2HD2 14 A ASN 120 1HD2 14 A ASN 120 2HD2 15 A GLN 25 1HE2 15 A GLN 25 2HE2 15 A ASN 45 1HD2 15 A ASN 45 2HD2 15 A ASN 46 1HD2 15 A ASN 46 2HD2 15 A ASN 52 1HD2 15 A ASN 52 2HD2 15 A ASN 53 1HD2 15 A ASN 53 2HD2 15 A ASN 56 1HD2 15 A ASN 56 2HD2 15 A ASN 64 1HD2 15 A ASN 64 2HD2 15 A ASN 75 1HD2 15 A ASN 75 2HD2 15 A ASN 76 1HD2 15 A ASN 76 2HD2 15 A ASN 100 1HD2 15 A ASN 100 2HD2 15 A ASN 120 1HD2 15 A ASN 120 2HD2 16 A GLN 25 1HE2 16 A GLN 25 2HE2 16 A ASN 45 1HD2 16 A ASN 45 2HD2 16 A ASN 46 1HD2 16 A ASN 46 2HD2 16 A ASN 52 1HD2 16 A ASN 52 2HD2 16 A ASN 53 1HD2 16 A ASN 53 2HD2 16 A ASN 56 1HD2 16 A ASN 56 2HD2 16 A ASN 64 1HD2 16 A ASN 64 2HD2 16 A ASN 75 1HD2 16 A ASN 75 2HD2 16 A ASN 76 1HD2 16 A ASN 76 2HD2 16 A ASN 100 1HD2 16 A ASN 100 2HD2 16 A ASN 120 1HD2 16 A ASN 120 2HD2 17 A GLN 25 1HE2 17 A GLN 25 2HE2 17 A ASN 45 1HD2 17 A ASN 45 2HD2 17 A ASN 46 1HD2 17 A ASN 46 2HD2 17 A ASN 52 1HD2 17 A ASN 52 2HD2 17 A ASN 53 1HD2 17 A ASN 53 2HD2 17 A ASN 56 1HD2 17 A ASN 56 2HD2 17 A ASN 64 1HD2 17 A ASN 64 2HD2 17 A ASN 75 1HD2 17 A ASN 75 2HD2 17 A ASN 76 1HD2 17 A ASN 76 2HD2 17 A ASN 100 1HD2 17 A ASN 100 2HD2 17 A ASN 120 1HD2 17 A ASN 120 2HD2 18 A GLN 25 1HE2 18 A GLN 25 2HE2 18 A ASN 45 1HD2 18 A ASN 45 2HD2 18 A ASN 46 1HD2 18 A ASN 46 2HD2 18 A ASN 52 1HD2 18 A ASN 52 2HD2 18 A ASN 53 1HD2 18 A ASN 53 2HD2 18 A ASN 56 1HD2 18 A ASN 56 2HD2 18 A ASN 64 1HD2 18 A ASN 64 2HD2 18 A ASN 75 1HD2 18 A ASN 75 2HD2 18 A ASN 76 1HD2 18 A ASN 76 2HD2 18 A ASN 100 1HD2 18 A ASN 100 2HD2 18 A ASN 120 1HD2 18 A ASN 120 2HD2 19 A GLN 25 1HE2 19 A GLN 25 2HE2 19 A ASN 45 1HD2 19 A ASN 45 2HD2 19 A ASN 46 1HD2 19 A ASN 46 2HD2 19 A ASN 52 1HD2 19 A ASN 52 2HD2 19 A ASN 53 1HD2 19 A ASN 53 2HD2 19 A ASN 56 1HD2 19 A ASN 56 2HD2 19 A ASN 64 1HD2 19 A ASN 64 2HD2 19 A ASN 75 1HD2 19 A ASN 75 2HD2 19 A ASN 76 1HD2 19 A ASN 76 2HD2 19 A ASN 100 1HD2 19 A ASN 100 2HD2 19 A ASN 120 1HD2 19 A ASN 120 2HD2 20 A GLN 25 1HE2 20 A GLN 25 2HE2 20 A ASN 45 1HD2 20 A ASN 45 2HD2 20 A ASN 46 1HD2 20 A ASN 46 2HD2 20 A ASN 52 1HD2 20 A ASN 52 2HD2 20 A ASN 53 1HD2 20 A ASN 53 2HD2 20 A ASN 56 1HD2 20 A ASN 56 2HD2 20 A ASN 64 1HD2 20 A ASN 64 2HD2 20 A ASN 75 1HD2 20 A ASN 75 2HD2 20 A ASN 76 1HD2 20 A ASN 76 2HD2 20 A ASN 100 1HD2 20 A ASN 100 2HD2 20 A ASN 120 1HD2 20 A ASN 120 2HD2 OTHER IMPORTANT ISSUES ==> The following residues have missing atoms: RES MOD#C SEQ ATOMS GLU( 1 A 8) HE2 GLU( 1 A 12) HE2 GLU( 1 A 13) HE2 GLU( 1 A 15) HE2 GLU( 1 A 16) HE2 ASP( 1 A 22) HD2 GLU( 1 A 28) HE2 GLU( 1 A 35) HE2 GLU( 1 A 36) HE2 GLU( 1 A 44) HE2 GLU( 1 A 49) HE2 GLU( 1 A 63) HE2 GLU( 1 A 78) HE2 HIS( 1 A 90) HD1 GLU( 1 A 92) HE2 HIS( 1 A 95) HD1 GLU( 1 A 96) HE2 GLU( 1 A 101) HE2 GLU( 1 A 103) HE2 GLU( 1 A 109) HE2 ASP( 1 A 110) HD2 GLU( 1 A 123) HE2 HIS( 1 A 124) HE2 HIS( 1 A 125) HD1 HIS( 1 A 126) HE2 HIS( 1 A 127) HE2 HIS( 1 A 128) HD1 HIS( 1 A 129) HE2 GLU( 2 A 8) HE2 GLU( 2 A 12) HE2 GLU( 2 A 13) HE2 GLU( 2 A 15) HE2 GLU( 2 A 16) HE2 ASP( 2 A 22) HD2 GLU( 2 A 28) HE2 GLU( 2 A 35) HE2 GLU( 2 A 36) HE2 GLU( 2 A 44) HE2 GLU( 2 A 49) HE2 GLU( 2 A 63) HE2 GLU( 2 A 78) HE2 HIS( 2 A 90) HD1 GLU( 2 A 92) HE2 HIS( 2 A 95) HD1 GLU( 2 A 96) HE2 GLU( 2 A 101) HE2 GLU( 2 A 103) HE2 GLU( 2 A 109) HE2 ASP( 2 A 110) HD2 GLU( 2 A 123) HE2 HIS( 2 A 124) HE2 HIS( 2 A 125) HD1 HIS( 2 A 126) HD1 HIS( 2 A 127) HD1 HIS( 2 A 128) HD1 HIS( 2 A 129) HE2 GLU( 3 A 8) HE2 GLU( 3 A 12) HE2 GLU( 3 A 13) HE2 GLU( 3 A 15) HE2 GLU( 3 A 16) HE2 ASP( 3 A 22) HD2 GLU( 3 A 28) HE2 GLU( 3 A 35) HE2 GLU( 3 A 36) HE2 GLU( 3 A 44) HE2 GLU( 3 A 49) HE2 GLU( 3 A 63) HE2 GLU( 3 A 78) HE2 HIS( 3 A 90) HD1 GLU( 3 A 92) HE2 HIS( 3 A 95) HD1 GLU( 3 A 96) HE2 GLU( 3 A 101) HE2 GLU( 3 A 103) HE2 GLU( 3 A 109) HE2 ASP( 3 A 110) HD2 GLU( 3 A 123) HE2 HIS( 3 A 124) HD1 HIS( 3 A 125) HE2 HIS( 3 A 126) HE2 HIS( 3 A 127) HE2 HIS( 3 A 128) HE2 HIS( 3 A 129) HE2 GLU( 4 A 8) HE2 GLU( 4 A 12) HE2 GLU( 4 A 13) HE2 GLU( 4 A 15) HE2 GLU( 4 A 16) HE2 ASP( 4 A 22) HD2 GLU( 4 A 28) HE2 GLU( 4 A 35) HE2 GLU( 4 A 36) HE2 GLU( 4 A 44) HE2 GLU( 4 A 49) HE2 GLU( 4 A 63) HE2 GLU( 4 A 78) HE2 HIS( 4 A 90) HD1 GLU( 4 A 92) HE2 HIS( 4 A 95) HD1 GLU( 4 A 96) HE2 GLU( 4 A 101) HE2 GLU( 4 A 103) HE2 GLU( 4 A 109) HE2 ASP( 4 A 110) HD2 GLU( 4 A 123) HE2 HIS( 4 A 124) HE2 HIS( 4 A 125) HE2 HIS( 4 A 126) HD1 HIS( 4 A 127) HD1 HIS( 4 A 128) HE2 HIS( 4 A 129) HE2 GLU( 5 A 8) HE2 GLU( 5 A 12) HE2 GLU( 5 A 13) HE2 GLU( 5 A 15) HE2 GLU( 5 A 16) HE2 ASP( 5 A 22) HD2 GLU( 5 A 28) HE2 GLU( 5 A 35) HE2 GLU( 5 A 36) HE2 GLU( 5 A 44) HE2 GLU( 5 A 49) HE2 GLU( 5 A 63) HE2 GLU( 5 A 78) HE2 HIS( 5 A 90) HD1 GLU( 5 A 92) HE2 HIS( 5 A 95) HD1 GLU( 5 A 96) HE2 GLU( 5 A 101) HE2 GLU( 5 A 103) HE2 GLU( 5 A 109) HE2 ASP( 5 A 110) HD2 GLU( 5 A 123) HE2 HIS( 5 A 124) HE2 HIS( 5 A 125) HE2 HIS( 5 A 126) HD1 HIS( 5 A 127) HD1 HIS( 5 A 128) HD1 HIS( 5 A 129) HD1 GLU( 6 A 8) HE2 GLU( 6 A 12) HE2 GLU( 6 A 13) HE2 GLU( 6 A 15) HE2 GLU( 6 A 16) HE2 ASP( 6 A 22) HD2 GLU( 6 A 28) HE2 GLU( 6 A 35) HE2 GLU( 6 A 36) HE2 GLU( 6 A 44) HE2 GLU( 6 A 49) HE2 GLU( 6 A 63) HE2 GLU( 6 A 78) HE2 HIS( 6 A 90) HD1 GLU( 6 A 92) HE2 HIS( 6 A 95) HD1 GLU( 6 A 96) HE2 GLU( 6 A 101) HE2 GLU( 6 A 103) HE2 GLU( 6 A 109) HE2 ASP( 6 A 110) HD2 GLU( 6 A 123) HE2 HIS( 6 A 124) HD1 HIS( 6 A 125) HE2 HIS( 6 A 126) HE2 HIS( 6 A 127) HE2 HIS( 6 A 128) HD1 HIS( 6 A 129) HE2 GLU( 7 A 8) HE2 GLU( 7 A 12) HE2 GLU( 7 A 13) HE2 GLU( 7 A 15) HE2 GLU( 7 A 16) HE2 ASP( 7 A 22) HD2 GLU( 7 A 28) HE2 GLU( 7 A 35) HE2 GLU( 7 A 36) HE2 GLU( 7 A 44) HE2 GLU( 7 A 49) HE2 GLU( 7 A 63) HE2 GLU( 7 A 78) HE2 HIS( 7 A 90) HD1 GLU( 7 A 92) HE2 HIS( 7 A 95) HD1 GLU( 7 A 96) HE2 GLU( 7 A 101) HE2 GLU( 7 A 103) HE2 GLU( 7 A 109) HE2 ASP( 7 A 110) HD2 GLU( 7 A 123) HE2 HIS( 7 A 124) HD1 HIS( 7 A 125) HE2 HIS( 7 A 126) HD1 HIS( 7 A 127) HD1 HIS( 7 A 128) HE2 HIS( 7 A 129) HE2 GLU( 8 A 8) HE2 GLU( 8 A 12) HE2 GLU( 8 A 13) HE2 GLU( 8 A 15) HE2 GLU( 8 A 16) HE2 ASP( 8 A 22) HD2 GLU( 8 A 28) HE2 GLU( 8 A 35) HE2 GLU( 8 A 36) HE2 GLU( 8 A 44) HE2 GLU( 8 A 49) HE2 GLU( 8 A 63) HE2 GLU( 8 A 78) HE2 HIS( 8 A 90) HD1 GLU( 8 A 92) HE2 HIS( 8 A 95) HD1 GLU( 8 A 96) HE2 GLU( 8 A 101) HE2 GLU( 8 A 103) HE2 GLU( 8 A 109) HE2 ASP( 8 A 110) HD2 GLU( 8 A 123) HE2 HIS( 8 A 124) HE2 HIS( 8 A 125) HD1 HIS( 8 A 126) HE2 HIS( 8 A 127) HD1 HIS( 8 A 128) HE2 HIS( 8 A 129) HD1 GLU( 9 A 8) HE2 GLU( 9 A 12) HE2 GLU( 9 A 13) HE2 GLU( 9 A 15) HE2 GLU( 9 A 16) HE2 ASP( 9 A 22) HD2 GLU( 9 A 28) HE2 GLU( 9 A 35) HE2 GLU( 9 A 36) HE2 GLU( 9 A 44) HE2 GLU( 9 A 49) HE2 GLU( 9 A 63) HE2 GLU( 9 A 78) HE2 HIS( 9 A 90) HD1 GLU( 9 A 92) HE2 HIS( 9 A 95) HD1 GLU( 9 A 96) HE2 GLU( 9 A 101) HE2 GLU( 9 A 103) HE2 GLU( 9 A 109) HE2 ASP( 9 A 110) HD2 GLU( 9 A 123) HE2 HIS( 9 A 124) HD1 HIS( 9 A 125) HE2 HIS( 9 A 126) HE2 HIS( 9 A 127) HD1 HIS( 9 A 128) HE2 HIS( 9 A 129) HE2 GLU( 10 A 8) HE2 GLU( 10 A 12) HE2 GLU( 10 A 13) HE2 GLU( 10 A 15) HE2 GLU( 10 A 16) HE2 ASP( 10 A 22) HD2 GLU( 10 A 28) HE2 GLU( 10 A 35) HE2 GLU( 10 A 36) HE2 GLU( 10 A 44) HE2 GLU( 10 A 49) HE2 GLU( 10 A 63) HE2 GLU( 10 A 78) HE2 HIS( 10 A 90) HD1 GLU( 10 A 92) HE2 HIS( 10 A 95) HD1 GLU( 10 A 96) HE2 GLU( 10 A 101) HE2 GLU( 10 A 103) HE2 GLU( 10 A 109) HE2 ASP( 10 A 110) HD2 GLU( 10 A 123) HE2 HIS( 10 A 124) HD1 HIS( 10 A 125) HD1 HIS( 10 A 126) HE2 HIS( 10 A 127) HD1 HIS( 10 A 128) HE2 HIS( 10 A 129) HE2 GLU( 11 A 8) HE2 GLU( 11 A 12) HE2 GLU( 11 A 13) HE2 GLU( 11 A 15) HE2 GLU( 11 A 16) HE2 ASP( 11 A 22) HD2 GLU( 11 A 28) HE2 GLU( 11 A 35) HE2 GLU( 11 A 36) HE2 GLU( 11 A 44) HE2 GLU( 11 A 49) HE2 GLU( 11 A 63) HE2 GLU( 11 A 78) HE2 HIS( 11 A 90) HD1 GLU( 11 A 92) HE2 HIS( 11 A 95) HD1 GLU( 11 A 96) HE2 GLU( 11 A 101) HE2 GLU( 11 A 103) HE2 GLU( 11 A 109) HE2 ASP( 11 A 110) HD2 GLU( 11 A 123) HE2 HIS( 11 A 124) HD1 HIS( 11 A 125) HE2 HIS( 11 A 126) HE2 HIS( 11 A 127) HE2 HIS( 11 A 128) HD1 HIS( 11 A 129) HE2 GLU( 12 A 8) HE2 GLU( 12 A 12) HE2 GLU( 12 A 13) HE2 GLU( 12 A 15) HE2 GLU( 12 A 16) HE2 ASP( 12 A 22) HD2 GLU( 12 A 28) HE2 GLU( 12 A 35) HE2 GLU( 12 A 36) HE2 GLU( 12 A 44) HE2 GLU( 12 A 49) HE2 GLU( 12 A 63) HE2 GLU( 12 A 78) HE2 HIS( 12 A 90) HD1 GLU( 12 A 92) HE2 HIS( 12 A 95) HD1 GLU( 12 A 96) HE2 GLU( 12 A 101) HE2 GLU( 12 A 103) HE2 GLU( 12 A 109) HE2 ASP( 12 A 110) HD2 GLU( 12 A 123) HE2 HIS( 12 A 124) HD1 HIS( 12 A 125) HE2 HIS( 12 A 126) HD1 HIS( 12 A 127) HD1 HIS( 12 A 128) HD1 HIS( 12 A 129) HD1 GLU( 13 A 8) HE2 GLU( 13 A 12) HE2 GLU( 13 A 13) HE2 GLU( 13 A 15) HE2 GLU( 13 A 16) HE2 ASP( 13 A 22) HD2 GLU( 13 A 28) HE2 GLU( 13 A 35) HE2 GLU( 13 A 36) HE2 GLU( 13 A 44) HE2 GLU( 13 A 49) HE2 GLU( 13 A 63) HE2 GLU( 13 A 78) HE2 HIS( 13 A 90) HD1 GLU( 13 A 92) HE2 HIS( 13 A 95) HD1 GLU( 13 A 96) HE2 GLU( 13 A 101) HE2 GLU( 13 A 103) HE2 GLU( 13 A 109) HE2 ASP( 13 A 110) HD2 GLU( 13 A 123) HE2 HIS( 13 A 124) HD1 HIS( 13 A 125) HE2 HIS( 13 A 126) HE2 HIS( 13 A 127) HD1 HIS( 13 A 128) HD1 HIS( 13 A 129) HD1 GLU( 14 A 8) HE2 GLU( 14 A 12) HE2 GLU( 14 A 13) HE2 GLU( 14 A 15) HE2 GLU( 14 A 16) HE2 ASP( 14 A 22) HD2 GLU( 14 A 28) HE2 GLU( 14 A 35) HE2 GLU( 14 A 36) HE2 GLU( 14 A 44) HE2 GLU( 14 A 49) HE2 GLU( 14 A 63) HE2 GLU( 14 A 78) HE2 HIS( 14 A 90) HD1 GLU( 14 A 92) HE2 HIS( 14 A 95) HD1 GLU( 14 A 96) HE2 GLU( 14 A 101) HE2 GLU( 14 A 103) HE2 GLU( 14 A 109) HE2 ASP( 14 A 110) HD2 GLU( 14 A 123) HE2 HIS( 14 A 124) HE2 HIS( 14 A 125) HE2 HIS( 14 A 126) HD1 HIS( 14 A 127) HE2 HIS( 14 A 128) HD1 HIS( 14 A 129) HE2 GLU( 15 A 8) HE2 GLU( 15 A 12) HE2 GLU( 15 A 13) HE2 GLU( 15 A 15) HE2 GLU( 15 A 16) HE2 ASP( 15 A 22) HD2 GLU( 15 A 28) HE2 GLU( 15 A 35) HE2 GLU( 15 A 36) HE2 GLU( 15 A 44) HE2 GLU( 15 A 49) HE2 GLU( 15 A 63) HE2 GLU( 15 A 78) HE2 HIS( 15 A 90) HD1 GLU( 15 A 92) HE2 HIS( 15 A 95) HD1 GLU( 15 A 96) HE2 GLU( 15 A 101) HE2 GLU( 15 A 103) HE2 GLU( 15 A 109) HE2 ASP( 15 A 110) HD2 GLU( 15 A 123) HE2 HIS( 15 A 124) HD1 HIS( 15 A 125) HE2 HIS( 15 A 126) HD1 HIS( 15 A 127) HD1 HIS( 15 A 128) HE2 HIS( 15 A 129) HE2 GLU( 16 A 8) HE2 GLU( 16 A 12) HE2 GLU( 16 A 13) HE2 GLU( 16 A 15) HE2 GLU( 16 A 16) HE2 ASP( 16 A 22) HD2 GLU( 16 A 28) HE2 GLU( 16 A 35) HE2 GLU( 16 A 36) HE2 GLU( 16 A 44) HE2 GLU( 16 A 49) HE2 GLU( 16 A 63) HE2 GLU( 16 A 78) HE2 HIS( 16 A 90) HD1 GLU( 16 A 92) HE2 HIS( 16 A 95) HD1 GLU( 16 A 96) HE2 GLU( 16 A 101) HE2 GLU( 16 A 103) HE2 GLU( 16 A 109) HE2 ASP( 16 A 110) HD2 GLU( 16 A 123) HE2 HIS( 16 A 124) HD1 HIS( 16 A 125) HD1 HIS( 16 A 126) HD1 HIS( 16 A 127) HE2 HIS( 16 A 128) HE2 HIS( 16 A 129) HD1 GLU( 17 A 8) HE2 GLU( 17 A 12) HE2 GLU( 17 A 13) HE2 GLU( 17 A 15) HE2 GLU( 17 A 16) HE2 ASP( 17 A 22) HD2 GLU( 17 A 28) HE2 GLU( 17 A 35) HE2 GLU( 17 A 36) HE2 GLU( 17 A 44) HE2 GLU( 17 A 49) HE2 GLU( 17 A 63) HE2 GLU( 17 A 78) HE2 HIS( 17 A 90) HD1 GLU( 17 A 92) HE2 HIS( 17 A 95) HD1 GLU( 17 A 96) HE2 GLU( 17 A 101) HE2 GLU( 17 A 103) HE2 GLU( 17 A 109) HE2 ASP( 17 A 110) HD2 GLU( 17 A 123) HE2 HIS( 17 A 124) HD1 HIS( 17 A 125) HE2 HIS( 17 A 126) HD1 HIS( 17 A 127) HE2 HIS( 17 A 128) HD1 HIS( 17 A 129) HD1 GLU( 18 A 8) HE2 GLU( 18 A 12) HE2 GLU( 18 A 13) HE2 GLU( 18 A 15) HE2 GLU( 18 A 16) HE2 ASP( 18 A 22) HD2 GLU( 18 A 28) HE2 GLU( 18 A 35) HE2 GLU( 18 A 36) HE2 GLU( 18 A 44) HE2 GLU( 18 A 49) HE2 GLU( 18 A 63) HE2 GLU( 18 A 78) HE2 HIS( 18 A 90) HD1 GLU( 18 A 92) HE2 HIS( 18 A 95) HD1 GLU( 18 A 96) HE2 GLU( 18 A 101) HE2 GLU( 18 A 103) HE2 GLU( 18 A 109) HE2 ASP( 18 A 110) HD2 GLU( 18 A 123) HE2 HIS( 18 A 124) HD1 HIS( 18 A 125) HE2 HIS( 18 A 126) HD1 HIS( 18 A 127) HE2 HIS( 18 A 128) HE2 HIS( 18 A 129) HE2 GLU( 19 A 8) HE2 GLU( 19 A 12) HE2 GLU( 19 A 13) HE2 GLU( 19 A 15) HE2 GLU( 19 A 16) HE2 ASP( 19 A 22) HD2 GLU( 19 A 28) HE2 GLU( 19 A 35) HE2 GLU( 19 A 36) HE2 GLU( 19 A 44) HE2 GLU( 19 A 49) HE2 GLU( 19 A 63) HE2 GLU( 19 A 78) HE2 HIS( 19 A 90) HD1 GLU( 19 A 92) HE2 HIS( 19 A 95) HD1 GLU( 19 A 96) HE2 GLU( 19 A 101) HE2 GLU( 19 A 103) HE2 GLU( 19 A 109) HE2 ASP( 19 A 110) HD2 GLU( 19 A 123) HE2 HIS( 19 A 124) HD1 HIS( 19 A 125) HE2 HIS( 19 A 126) HD1 HIS( 19 A 127) HD1 HIS( 19 A 128) HE2 HIS( 19 A 129) HE2 GLU( 20 A 8) HE2 GLU( 20 A 12) HE2 GLU( 20 A 13) HE2 GLU( 20 A 15) HE2 GLU( 20 A 16) HE2 ASP( 20 A 22) HD2 GLU( 20 A 28) HE2 GLU( 20 A 35) HE2 GLU( 20 A 36) HE2 GLU( 20 A 44) HE2 GLU( 20 A 49) HE2 GLU( 20 A 63) HE2 GLU( 20 A 78) HE2 HIS( 20 A 90) HD1 GLU( 20 A 92) HE2 HIS( 20 A 95) HD1 GLU( 20 A 96) HE2 GLU( 20 A 101) HE2 GLU( 20 A 103) HE2 GLU( 20 A 109) HE2 ASP( 20 A 110) HD2 GLU( 20 A 123) HE2 HIS( 20 A 124) HD1 HIS( 20 A 125) HE2 HIS( 20 A 126) HD1 HIS( 20 A 127) HD1 HIS( 20 A 128) HE2 HIS( 20 A 129) HE2 ==> The following residues have extra atoms: RES MOD#C SEQ ATOMS HIS( 1 A 129) O2 HIS( 2 A 129) O2 HIS( 3 A 129) O2 HIS( 4 A 129) O2 HIS( 5 A 129) O2 HIS( 6 A 129) O2 HIS( 7 A 129) O2 HIS( 8 A 129) O2 HIS( 9 A 129) O2 HIS( 10 A 129) O2 HIS( 11 A 129) O2 HIS( 12 A 129) O2 HIS( 13 A 129) O2 HIS( 14 A 129) O2 HIS( 15 A 129) O2 HIS( 16 A 129) O2 HIS( 17 A 129) O2 HIS( 18 A 129) O2 HIS( 19 A 129) O2 HIS( 20 A 129) O2 SSR10_R3Cons_em_bcr3.pdb: Missing KEYWDS records SSR10_R3Cons_em_bcr3.pdb: Missing TITLE record