May. 10, 02:06:57 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 1HB SER 8 - B 1HB SER 79 17 Dist = 1.32 A HE1 HIS 67 - A 1HB HIS 71 18 Dist = 1.35 A 2HB PHE 6 - B HB THR 81 3 Dist = 1.36 A 1HB SER 33 - A HB VAL 61 13 Dist = 1.37 A HB THR 27 - B 1HE2 GLN 76 15 Dist = 1.38 A 2HB LEU 64 - B 3HB ALA 130 7 Dist = 1.38 B 2HB SER 104 - B HB VAL 132 13 Dist = 1.41 B 2HE2 GLN 87 - B 1HB GLU 97 5 Dist = 1.41 A 2HB SER 8 - B 1HB SER 79 10 Dist = 1.42 B 2HB SER 104 - B HB VAL 132 19 Dist = 1.43 A HB ILE 41 - A 1HG1 VAL 53 18 Dist = 1.43 A 1HB SER 33 - A HB VAL 61 1 Dist = 1.43 A 1HE2 GLN 5 - B 2HA GLY 82 15 Dist = 1.44 B 2HB SER 104 - B HB VAL 132 12 Dist = 1.47 A 2HD1 ILE 57 - B HE2 TYR 133 1 Dist = 1.47 B HE1 PHE 89 - B 1HG1 ILE 112 9 Dist = 1.48 B 1HG1 ILE 112 - B 2HG2 VAL 124 19 Dist = 1.49 A 2HB LEU 64 - B 3HB ALA 130 13 Dist = 1.49 B 2HA GLY 101 - B HE1 TYR 133 2 Dist = 1.49 A 1HB SER 33 - A HB VAL 61 4 Dist = 1.50 A 2HB SER 8 - B 2HB SER 79 3 Dist = 1.50 A 1HG2 ILE 28 - B 2HD2 ASN 74 11 Dist = 1.51 B HZ PHE 89 - B HA LYS 113 18 Dist = 1.51 B 2HB SER 104 - B HB VAL 132 14 Dist = 1.52 A 2HG2 ILE 41 - A 2HG2 VAL 53 15 Dist = 1.53 B HA LYS 85 - B 2HD2 LEU 117 7 Dist = 1.53 A 3HD1 ILE 23 - A 1HD1 ILE 41 2 Dist = 1.53 A HB ILE 41 - A 3HG1 VAL 53 10 Dist = 1.53 A 1HB SER 8 - B 2HB SER 79 20 Dist = 1.53 B 1HD2 LEU 103 - B HD2 TYR 133 13 Dist = 1.54 B 2HB SER 104 - B HB VAL 132 8 Dist = 1.54 A 2HB ASP 2 - A 1HG ARG 4 11 Dist = 1.55 A 1HB SER 33 - A HB VAL 61 18 Dist = 1.55 A HB THR 10 - B 1HB PHE 77 10 Dist = 1.55 B 1HG GLU 93 - B 1HG LYS 106 16 Dist = 1.55 A 2HG2 ILE 41 - A H HIS 43 12 Dist = 1.55 A 3HD2 LEU 64 - B 1HB ALA 130 18 Dist = 1.55 B HG SER 79 - B 1HG GLU 123 1 Dist = 1.55 B 2HA GLY 107 - B HA ILE 128 5 Dist = 1.55 B 1HG LYS 92 - B HA GLU 108 19 Dist = 1.56 B 1HZ LYS 106 - B OD2 ASP 129 7 Dist = 1.56 A 1HG ARG 4 - A HG LEU 56 20 Dist = 1.56 B 2HA GLY 101 - B HH TYR 133 11 Dist = 1.57 A HB ILE 41 - A 2HG1 VAL 53 19 Dist = 1.57 A HD1 HIS 43 - A OD1 ASP 45 5 Dist = 1.57 A 1HB SER 8 - B 2HB SER 79 15 Dist = 1.57 A 3HZ LYS 35 - A OD2 ASP 58 11 Dist = 1.57 B 1HB SER 104 - B HB VAL 132 18 Dist = 1.57 B HE2 HIS 114 - B 3HG2 VAL 122 8 Dist = 1.57 B HA ILE 112 - B 1HG1 VAL 124 13 Dist = 1.58 A OD1 ASP 45 - A H GLU 52 1 Dist = 1.58 A 1HB SER 33 - A HB VAL 61 15 Dist = 1.58 A 1HB PHE 6 - B HB THR 81 17 Dist = 1.58 B OE1 GLU 93 - B 1HZ LYS 106 15 Dist = 1.58 A 1HB SER 33 - A HB VAL 61 2 Dist = 1.58 A OE1 GLU 22 - A 1HZ LYS 35 12 Dist = 1.59 A OD2 ASP 58 - B HD1 HIS 137 18 Dist = 1.59 A HD1 HIS 66 - B OD1 ASP 129 13 Dist = 1.59 A HD1 HIS 43 - A OE1 GLU 52 15 Dist = 1.59 B 2HZ LYS 113 - B OE2 GLU 123 16 Dist = 1.59 A 2HZ LYS 14 - A OE2 GLU 26 7 Dist = 1.59 A 2HZ LYS 42 - A OE1 GLU 54 12 Dist = 1.59 A 3HZ LYS 42 - A OE1 GLU 52 3 Dist = 1.59 B 2HZ LYS 85 - B OE1 GLU 97 4 Dist = 1.60 B 1HZ LYS 113 - B OE1 GLU 123 19 Dist = 1.60 A OD2 ASP 45 - A 1HZ LYS 47 9 Dist = 1.60 A 2HZ LYS 35 - A OD2 ASP 58 13 Dist = 1.60 A 3HD1 LEU 25 - A 3HD2 LEU 32 5 Dist = 1.60 DISTANCES AND ANGLES We have checked your intra and intermolecular distances and angles with the procedures currently in place at PDB: ==> Bond and angle checks are performed by first computing the average rms error for all bonds and angles relative to standard values for nucleotide units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc. 1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate Bond and Angle Parameters for X-ray protein structure refinement, Acta Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the dictionary values by more than six times this computed rms error is identified as an outlier. *** Covalent Bond Lengths: The RMS deviation for covalent bonds relative to the standard dictionary is 0.004 Angstroms The following table contains a list of the covalent bonds greater than 6.0*RMSD. Deviation Residue Chain Sequence Model AT1 - AT2 Bond Dictionary Name ID Number Distance Value ------------------------------------------------------------------------ 0.026 LEU B 96 5 CA - CB 1.556 1.530 -0.033 ARG A 4 10 N - CA 1.425 1.458 -0.028 ARG A 4 10 CB - CG 1.492 1.520 *** Covalent Angle Values: The RMS deviation for covalent angles relative to the standard dictionary is 0.7 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 -------------------------------------------------------------------------------- -4.4 HIS A 66 1 N - CA - C 106.8 111.2 -4.0 LEU A 44 10 N - CA - C 107.2 111.2 -3.9 TYR A 62 14 N - CA - C 107.3 111.2 -4.0 GLU B 136 16 N - CA - C 107.2 111.2 -4.9 HIS B 141 17 N - CA - C 106.3 111.2 TORSION ANGLES The torsion angle distributions have been checked. The postscript file of the conformation rings showing the torsion angle distributions will be sent in a separate E-mail message. CHIRALITY The chirality has been checked. O1P, O2P, and hydrogen atoms which do not follow the convention defined in the IUBMB (Liebecq, C. Compendium of Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press: London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax, Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wüthrich, Recommendations for the Presentation of NMR Structures of Proteins and Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been standardized. Any other stereochemical violations are listed below. E/Z NOMENCLATURE E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs to be corrected to conform with the standard for E/Z orientation presented in [J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142]. Model Chain Residue Residue Atom Name Original Name Number Atom Name ----- ----- ------- ------- -------- --------- 1 A ASN 3 1HD2 1 A ASN 3 2HD2 1 A GLN 5 1HE2 1 A GLN 5 2HE2 1 A GLN 16 1HE2 1 A GLN 16 2HE2 1 A GLN 29 1HE2 1 A GLN 29 2HE2 1 A GLN 50 1HE2 1 A GLN 50 2HE2 1 B ASN 74 1HD2 1 B ASN 74 2HD2 1 B GLN 76 1HE2 1 B GLN 76 2HE2 1 B GLN 87 1HE2 1 B GLN 87 2HE2 1 B GLN 100 1HE2 1 B GLN 100 2HE2 1 B GLN 121 1HE2 1 B GLN 121 2HE2 2 A ASN 3 1HD2 2 A ASN 3 2HD2 2 A GLN 5 1HE2 2 A GLN 5 2HE2 2 A GLN 16 1HE2 2 A GLN 16 2HE2 2 A GLN 29 1HE2 2 A GLN 29 2HE2 2 A GLN 50 1HE2 2 A GLN 50 2HE2 2 B ASN 74 1HD2 2 B ASN 74 2HD2 2 B GLN 76 1HE2 2 B GLN 76 2HE2 2 B GLN 87 1HE2 2 B GLN 87 2HE2 2 B GLN 100 1HE2 2 B GLN 100 2HE2 2 B GLN 121 1HE2 2 B GLN 121 2HE2 3 A ASN 3 1HD2 3 A ASN 3 2HD2 3 A GLN 5 1HE2 3 A GLN 5 2HE2 3 A GLN 16 1HE2 3 A GLN 16 2HE2 3 A GLN 29 1HE2 3 A GLN 29 2HE2 3 A GLN 50 1HE2 3 A GLN 50 2HE2 3 B ASN 74 1HD2 3 B ASN 74 2HD2 3 B GLN 76 1HE2 3 B GLN 76 2HE2 3 B GLN 87 1HE2 3 B GLN 87 2HE2 3 B GLN 100 1HE2 3 B GLN 100 2HE2 3 B GLN 121 1HE2 3 B GLN 121 2HE2 4 A ASN 3 1HD2 4 A ASN 3 2HD2 4 A GLN 5 1HE2 4 A GLN 5 2HE2 4 A GLN 16 1HE2 4 A GLN 16 2HE2 4 A GLN 29 1HE2 4 A GLN 29 2HE2 4 A GLN 50 1HE2 4 A GLN 50 2HE2 4 B ASN 74 1HD2 4 B ASN 74 2HD2 4 B GLN 76 1HE2 4 B GLN 76 2HE2 4 B GLN 87 1HE2 4 B GLN 87 2HE2 4 B GLN 100 1HE2 4 B GLN 100 2HE2 4 B GLN 121 1HE2 4 B GLN 121 2HE2 5 A ASN 3 1HD2 5 A ASN 3 2HD2 5 A GLN 5 1HE2 5 A GLN 5 2HE2 5 A GLN 16 1HE2 5 A GLN 16 2HE2 5 A GLN 29 1HE2 5 A GLN 29 2HE2 5 A GLN 50 1HE2 5 A GLN 50 2HE2 5 B ASN 74 1HD2 5 B ASN 74 2HD2 5 B GLN 76 1HE2 5 B GLN 76 2HE2 5 B GLN 87 1HE2 5 B GLN 87 2HE2 5 B GLN 100 1HE2 5 B GLN 100 2HE2 5 B GLN 121 1HE2 5 B GLN 121 2HE2 6 A ASN 3 1HD2 6 A ASN 3 2HD2 6 A GLN 5 1HE2 6 A GLN 5 2HE2 6 A GLN 16 1HE2 6 A GLN 16 2HE2 6 A GLN 29 1HE2 6 A GLN 29 2HE2 6 A GLN 50 1HE2 6 A GLN 50 2HE2 6 B ASN 74 1HD2 6 B ASN 74 2HD2 6 B GLN 76 1HE2 6 B GLN 76 2HE2 6 B GLN 87 1HE2 6 B GLN 87 2HE2 6 B GLN 100 1HE2 6 B GLN 100 2HE2 6 B GLN 121 1HE2 6 B GLN 121 2HE2 7 A ASN 3 1HD2 7 A ASN 3 2HD2 7 A GLN 5 1HE2 7 A GLN 5 2HE2 7 A GLN 16 1HE2 7 A GLN 16 2HE2 7 A GLN 29 1HE2 7 A GLN 29 2HE2 7 A GLN 50 1HE2 7 A GLN 50 2HE2 7 B ASN 74 1HD2 7 B ASN 74 2HD2 7 B GLN 76 1HE2 7 B GLN 76 2HE2 7 B GLN 87 1HE2 7 B GLN 87 2HE2 7 B GLN 100 1HE2 7 B GLN 100 2HE2 7 B GLN 121 1HE2 7 B GLN 121 2HE2 8 A ASN 3 1HD2 8 A ASN 3 2HD2 8 A GLN 5 1HE2 8 A GLN 5 2HE2 8 A GLN 16 1HE2 8 A GLN 16 2HE2 8 A GLN 29 1HE2 8 A GLN 29 2HE2 8 A GLN 50 1HE2 8 A GLN 50 2HE2 8 B ASN 74 1HD2 8 B ASN 74 2HD2 8 B GLN 76 1HE2 8 B GLN 76 2HE2 8 B GLN 87 1HE2 8 B GLN 87 2HE2 8 B GLN 100 1HE2 8 B GLN 100 2HE2 8 B GLN 121 1HE2 8 B GLN 121 2HE2 9 A ASN 3 1HD2 9 A ASN 3 2HD2 9 A GLN 5 1HE2 9 A GLN 5 2HE2 9 A GLN 16 1HE2 9 A GLN 16 2HE2 9 A GLN 29 1HE2 9 A GLN 29 2HE2 9 A GLN 50 1HE2 9 A GLN 50 2HE2 9 B ASN 74 1HD2 9 B ASN 74 2HD2 9 B GLN 76 1HE2 9 B GLN 76 2HE2 9 B GLN 87 1HE2 9 B GLN 87 2HE2 9 B GLN 100 1HE2 9 B GLN 100 2HE2 9 B GLN 121 1HE2 9 B GLN 121 2HE2 10 A ASN 3 1HD2 10 A ASN 3 2HD2 10 A GLN 5 1HE2 10 A GLN 5 2HE2 10 A GLN 16 1HE2 10 A GLN 16 2HE2 10 A GLN 29 1HE2 10 A GLN 29 2HE2 10 A GLN 50 1HE2 10 A GLN 50 2HE2 10 B ASN 74 1HD2 10 B ASN 74 2HD2 10 B GLN 76 1HE2 10 B GLN 76 2HE2 10 B GLN 87 1HE2 10 B GLN 87 2HE2 10 B GLN 100 1HE2 10 B GLN 100 2HE2 10 B GLN 121 1HE2 10 B GLN 121 2HE2 11 A ASN 3 1HD2 11 A ASN 3 2HD2 11 A GLN 5 1HE2 11 A GLN 5 2HE2 11 A GLN 16 1HE2 11 A GLN 16 2HE2 11 A GLN 29 1HE2 11 A GLN 29 2HE2 11 A GLN 50 1HE2 11 A GLN 50 2HE2 11 B ASN 74 1HD2 11 B ASN 74 2HD2 11 B GLN 76 1HE2 11 B GLN 76 2HE2 11 B GLN 87 1HE2 11 B GLN 87 2HE2 11 B GLN 100 1HE2 11 B GLN 100 2HE2 11 B GLN 121 1HE2 11 B GLN 121 2HE2 12 A ASN 3 1HD2 12 A ASN 3 2HD2 12 A GLN 5 1HE2 12 A GLN 5 2HE2 12 A GLN 16 1HE2 12 A GLN 16 2HE2 12 A GLN 29 1HE2 12 A GLN 29 2HE2 12 A GLN 50 1HE2 12 A GLN 50 2HE2 12 B ASN 74 1HD2 12 B ASN 74 2HD2 12 B GLN 76 1HE2 12 B GLN 76 2HE2 12 B GLN 87 1HE2 12 B GLN 87 2HE2 12 B GLN 100 1HE2 12 B GLN 100 2HE2 12 B GLN 121 1HE2 12 B GLN 121 2HE2 13 A ASN 3 1HD2 13 A ASN 3 2HD2 13 A GLN 5 1HE2 13 A GLN 5 2HE2 13 A GLN 16 1HE2 13 A GLN 16 2HE2 13 A GLN 29 1HE2 13 A GLN 29 2HE2 13 A GLN 50 1HE2 13 A GLN 50 2HE2 13 B ASN 74 1HD2 13 B ASN 74 2HD2 13 B GLN 76 1HE2 13 B GLN 76 2HE2 13 B GLN 87 1HE2 13 B GLN 87 2HE2 13 B GLN 100 1HE2 13 B GLN 100 2HE2 13 B GLN 121 1HE2 13 B GLN 121 2HE2 14 A ASN 3 1HD2 14 A ASN 3 2HD2 14 A GLN 5 1HE2 14 A GLN 5 2HE2 14 A GLN 16 1HE2 14 A GLN 16 2HE2 14 A GLN 29 1HE2 14 A GLN 29 2HE2 14 A GLN 50 1HE2 14 A GLN 50 2HE2 14 B ASN 74 1HD2 14 B ASN 74 2HD2 14 B GLN 76 1HE2 14 B GLN 76 2HE2 14 B GLN 87 1HE2 14 B GLN 87 2HE2 14 B GLN 100 1HE2 14 B GLN 100 2HE2 14 B GLN 121 1HE2 14 B GLN 121 2HE2 15 A ASN 3 1HD2 15 A ASN 3 2HD2 15 A GLN 5 1HE2 15 A GLN 5 2HE2 15 A GLN 16 1HE2 15 A GLN 16 2HE2 15 A GLN 29 1HE2 15 A GLN 29 2HE2 15 A GLN 50 1HE2 15 A GLN 50 2HE2 15 B ASN 74 1HD2 15 B ASN 74 2HD2 15 B GLN 76 1HE2 15 B GLN 76 2HE2 15 B GLN 87 1HE2 15 B GLN 87 2HE2 15 B GLN 100 1HE2 15 B GLN 100 2HE2 15 B GLN 121 1HE2 15 B GLN 121 2HE2 16 A ASN 3 1HD2 16 A ASN 3 2HD2 16 A GLN 5 1HE2 16 A GLN 5 2HE2 16 A GLN 16 1HE2 16 A GLN 16 2HE2 16 A GLN 29 1HE2 16 A GLN 29 2HE2 16 A GLN 50 1HE2 16 A GLN 50 2HE2 16 B ASN 74 1HD2 16 B ASN 74 2HD2 16 B GLN 76 1HE2 16 B GLN 76 2HE2 16 B GLN 87 1HE2 16 B GLN 87 2HE2 16 B GLN 100 1HE2 16 B GLN 100 2HE2 16 B GLN 121 1HE2 16 B GLN 121 2HE2 17 A ASN 3 1HD2 17 A ASN 3 2HD2 17 A GLN 5 1HE2 17 A GLN 5 2HE2 17 A GLN 16 1HE2 17 A GLN 16 2HE2 17 A GLN 29 1HE2 17 A GLN 29 2HE2 17 A GLN 50 1HE2 17 A GLN 50 2HE2 17 B ASN 74 1HD2 17 B ASN 74 2HD2 17 B GLN 76 1HE2 17 B GLN 76 2HE2 17 B GLN 87 1HE2 17 B GLN 87 2HE2 17 B GLN 100 1HE2 17 B GLN 100 2HE2 17 B GLN 121 1HE2 17 B GLN 121 2HE2 18 A ASN 3 1HD2 18 A ASN 3 2HD2 18 A GLN 5 1HE2 18 A GLN 5 2HE2 18 A GLN 16 1HE2 18 A GLN 16 2HE2 18 A GLN 29 1HE2 18 A GLN 29 2HE2 18 A GLN 50 1HE2 18 A GLN 50 2HE2 18 B ASN 74 1HD2 18 B ASN 74 2HD2 18 B GLN 76 1HE2 18 B GLN 76 2HE2 18 B GLN 87 1HE2 18 B GLN 87 2HE2 18 B GLN 100 1HE2 18 B GLN 100 2HE2 18 B GLN 121 1HE2 18 B GLN 121 2HE2 19 A ASN 3 1HD2 19 A ASN 3 2HD2 19 A GLN 5 1HE2 19 A GLN 5 2HE2 19 A GLN 16 1HE2 19 A GLN 16 2HE2 19 A GLN 29 1HE2 19 A GLN 29 2HE2 19 A GLN 50 1HE2 19 A GLN 50 2HE2 19 B ASN 74 1HD2 19 B ASN 74 2HD2 19 B GLN 76 1HE2 19 B GLN 76 2HE2 19 B GLN 87 1HE2 19 B GLN 87 2HE2 19 B GLN 100 1HE2 19 B GLN 100 2HE2 19 B GLN 121 1HE2 19 B GLN 121 2HE2 20 A ASN 3 1HD2 20 A ASN 3 2HD2 20 A GLN 5 1HE2 20 A GLN 5 2HE2 20 A GLN 16 1HE2 20 A GLN 16 2HE2 20 A GLN 29 1HE2 20 A GLN 29 2HE2 20 A GLN 50 1HE2 20 A GLN 50 2HE2 20 B ASN 74 1HD2 20 B ASN 74 2HD2 20 B GLN 76 1HE2 20 B GLN 76 2HE2 20 B GLN 87 1HE2 20 B GLN 87 2HE2 20 B GLN 100 1HE2 20 B GLN 100 2HE2 20 B GLN 121 1HE2 20 B GLN 121 2HE2 OTHER IMPORTANT ISSUES ==> The following residues have missing atoms: RES MOD#C SEQ ATOMS ASP( 1 A 2) HD2 ASP( 1 A 19) HD2 GLU( 1 A 22) HE2 GLU( 1 A 26) HE2 GLU( 1 A 37) HE2 ASP( 1 A 45) HD2 GLU( 1 A 52) HE2 GLU( 1 A 54) HE2 ASP( 1 A 58) HD2 GLU( 1 A 65) HE2 ASP( 1 B 73) HD2 ASP( 1 B 90) HD2 GLU( 1 B 93) HE2 GLU( 1 B 97) HE2 GLU( 1 B 108) HE2 ASP( 1 B 116) HD2 GLU( 1 B 123) HE2 GLU( 1 B 125) HE2 ASP( 1 B 129) HD2 GLU( 1 B 136) HE2 ASP( 2 A 2) HD2 ASP( 2 A 19) HD2 GLU( 2 A 22) HE2 GLU( 2 A 26) HE2 GLU( 2 A 37) HE2 ASP( 2 A 45) HD2 GLU( 2 A 52) HE2 GLU( 2 A 54) HE2 ASP( 2 A 58) HD2 GLU( 2 A 65) HE2 ASP( 2 B 73) HD2 ASP( 2 B 90) HD2 GLU( 2 B 93) HE2 GLU( 2 B 97) HE2 GLU( 2 B 108) HE2 ASP( 2 B 116) HD2 GLU( 2 B 123) HE2 GLU( 2 B 125) HE2 ASP( 2 B 129) HD2 GLU( 2 B 136) HE2 ASP( 3 A 2) HD2 ASP( 3 A 19) HD2 GLU( 3 A 22) HE2 GLU( 3 A 26) HE2 GLU( 3 A 37) HE2 ASP( 3 A 45) HD2 GLU( 3 A 52) HE2 GLU( 3 A 54) HE2 ASP( 3 A 58) HD2 GLU( 3 A 65) HE2 ASP( 3 B 73) HD2 ASP( 3 B 90) HD2 GLU( 3 B 93) HE2 GLU( 3 B 97) HE2 GLU( 3 B 108) HE2 ASP( 3 B 116) HD2 GLU( 3 B 123) HE2 GLU( 3 B 125) HE2 ASP( 3 B 129) HD2 GLU( 3 B 136) HE2 ASP( 4 A 2) HD2 ASP( 4 A 19) HD2 GLU( 4 A 22) HE2 GLU( 4 A 26) HE2 GLU( 4 A 37) HE2 ASP( 4 A 45) HD2 GLU( 4 A 52) HE2 GLU( 4 A 54) HE2 ASP( 4 A 58) HD2 GLU( 4 A 65) HE2 ASP( 4 B 73) HD2 ASP( 4 B 90) HD2 GLU( 4 B 93) HE2 GLU( 4 B 97) HE2 GLU( 4 B 108) HE2 ASP( 4 B 116) HD2 GLU( 4 B 123) HE2 GLU( 4 B 125) HE2 ASP( 4 B 129) HD2 GLU( 4 B 136) HE2 ASP( 5 A 2) HD2 ASP( 5 A 19) HD2 GLU( 5 A 22) HE2 GLU( 5 A 26) HE2 GLU( 5 A 37) HE2 ASP( 5 A 45) HD2 GLU( 5 A 52) HE2 GLU( 5 A 54) HE2 ASP( 5 A 58) HD2 GLU( 5 A 65) HE2 ASP( 5 B 73) HD2 ASP( 5 B 90) HD2 GLU( 5 B 93) HE2 GLU( 5 B 97) HE2 GLU( 5 B 108) HE2 ASP( 5 B 116) HD2 GLU( 5 B 123) HE2 GLU( 5 B 125) HE2 ASP( 5 B 129) HD2 GLU( 5 B 136) HE2 ASP( 6 A 2) HD2 ASP( 6 A 19) HD2 GLU( 6 A 22) HE2 GLU( 6 A 26) HE2 GLU( 6 A 37) HE2 ASP( 6 A 45) HD2 GLU( 6 A 52) HE2 GLU( 6 A 54) HE2 ASP( 6 A 58) HD2 GLU( 6 A 65) HE2 ASP( 6 B 73) HD2 ASP( 6 B 90) HD2 GLU( 6 B 93) HE2 GLU( 6 B 97) HE2 GLU( 6 B 108) HE2 ASP( 6 B 116) HD2 GLU( 6 B 123) HE2 GLU( 6 B 125) HE2 ASP( 6 B 129) HD2 GLU( 6 B 136) HE2 ASP( 7 A 2) HD2 ASP( 7 A 19) HD2 GLU( 7 A 22) HE2 GLU( 7 A 26) HE2 GLU( 7 A 37) HE2 ASP( 7 A 45) HD2 GLU( 7 A 52) HE2 GLU( 7 A 54) HE2 ASP( 7 A 58) HD2 GLU( 7 A 65) HE2 ASP( 7 B 73) HD2 ASP( 7 B 90) HD2 GLU( 7 B 93) HE2 GLU( 7 B 97) HE2 GLU( 7 B 108) HE2 ASP( 7 B 116) HD2 GLU( 7 B 123) HE2 GLU( 7 B 125) HE2 ASP( 7 B 129) HD2 GLU( 7 B 136) HE2 ASP( 8 A 2) HD2 ASP( 8 A 19) HD2 GLU( 8 A 22) HE2 GLU( 8 A 26) HE2 GLU( 8 A 37) HE2 ASP( 8 A 45) HD2 GLU( 8 A 52) HE2 GLU( 8 A 54) HE2 ASP( 8 A 58) HD2 GLU( 8 A 65) HE2 ASP( 8 B 73) HD2 ASP( 8 B 90) HD2 GLU( 8 B 93) HE2 GLU( 8 B 97) HE2 GLU( 8 B 108) HE2 ASP( 8 B 116) HD2 GLU( 8 B 123) HE2 GLU( 8 B 125) HE2 ASP( 8 B 129) HD2 GLU( 8 B 136) HE2 ASP( 9 A 2) HD2 ASP( 9 A 19) HD2 GLU( 9 A 22) HE2 GLU( 9 A 26) HE2 GLU( 9 A 37) HE2 ASP( 9 A 45) HD2 GLU( 9 A 52) HE2 GLU( 9 A 54) HE2 ASP( 9 A 58) HD2 GLU( 9 A 65) HE2 ASP( 9 B 73) HD2 ASP( 9 B 90) HD2 GLU( 9 B 93) HE2 GLU( 9 B 97) HE2 GLU( 9 B 108) HE2 ASP( 9 B 116) HD2 GLU( 9 B 123) HE2 GLU( 9 B 125) HE2 ASP( 9 B 129) HD2 GLU( 9 B 136) HE2 ASP( 10 A 2) HD2 ASP( 10 A 19) HD2 GLU( 10 A 22) HE2 GLU( 10 A 26) HE2 GLU( 10 A 37) HE2 ASP( 10 A 45) HD2 GLU( 10 A 52) HE2 GLU( 10 A 54) HE2 ASP( 10 A 58) HD2 GLU( 10 A 65) HE2 ASP( 10 B 73) HD2 ASP( 10 B 90) HD2 GLU( 10 B 93) HE2 GLU( 10 B 97) HE2 GLU( 10 B 108) HE2 ASP( 10 B 116) HD2 GLU( 10 B 123) HE2 GLU( 10 B 125) HE2 ASP( 10 B 129) HD2 GLU( 10 B 136) HE2 ASP( 11 A 2) HD2 ASP( 11 A 19) HD2 GLU( 11 A 22) HE2 GLU( 11 A 26) HE2 GLU( 11 A 37) HE2 ASP( 11 A 45) HD2 GLU( 11 A 52) HE2 GLU( 11 A 54) HE2 ASP( 11 A 58) HD2 GLU( 11 A 65) HE2 ASP( 11 B 73) HD2 ASP( 11 B 90) HD2 GLU( 11 B 93) HE2 GLU( 11 B 97) HE2 GLU( 11 B 108) HE2 ASP( 11 B 116) HD2 GLU( 11 B 123) HE2 GLU( 11 B 125) HE2 ASP( 11 B 129) HD2 GLU( 11 B 136) HE2 ASP( 12 A 2) HD2 ASP( 12 A 19) HD2 GLU( 12 A 22) HE2 GLU( 12 A 26) HE2 GLU( 12 A 37) HE2 ASP( 12 A 45) HD2 GLU( 12 A 52) HE2 GLU( 12 A 54) HE2 ASP( 12 A 58) HD2 GLU( 12 A 65) HE2 ASP( 12 B 73) HD2 ASP( 12 B 90) HD2 GLU( 12 B 93) HE2 GLU( 12 B 97) HE2 GLU( 12 B 108) HE2 ASP( 12 B 116) HD2 GLU( 12 B 123) HE2 GLU( 12 B 125) HE2 ASP( 12 B 129) HD2 GLU( 12 B 136) HE2 ASP( 13 A 2) HD2 ASP( 13 A 19) HD2 GLU( 13 A 22) HE2 GLU( 13 A 26) HE2 GLU( 13 A 37) HE2 ASP( 13 A 45) HD2 GLU( 13 A 52) HE2 GLU( 13 A 54) HE2 ASP( 13 A 58) HD2 GLU( 13 A 65) HE2 ASP( 13 B 73) HD2 ASP( 13 B 90) HD2 GLU( 13 B 93) HE2 GLU( 13 B 97) HE2 GLU( 13 B 108) HE2 ASP( 13 B 116) HD2 GLU( 13 B 123) HE2 GLU( 13 B 125) HE2 ASP( 13 B 129) HD2 GLU( 13 B 136) HE2 ASP( 14 A 2) HD2 ASP( 14 A 19) HD2 GLU( 14 A 22) HE2 GLU( 14 A 26) HE2 GLU( 14 A 37) HE2 ASP( 14 A 45) HD2 GLU( 14 A 52) HE2 GLU( 14 A 54) HE2 ASP( 14 A 58) HD2 GLU( 14 A 65) HE2 ASP( 14 B 73) HD2 ASP( 14 B 90) HD2 GLU( 14 B 93) HE2 GLU( 14 B 97) HE2 GLU( 14 B 108) HE2 ASP( 14 B 116) HD2 GLU( 14 B 123) HE2 GLU( 14 B 125) HE2 ASP( 14 B 129) HD2 GLU( 14 B 136) HE2 ASP( 15 A 2) HD2 ASP( 15 A 19) HD2 GLU( 15 A 22) HE2 GLU( 15 A 26) HE2 GLU( 15 A 37) HE2 ASP( 15 A 45) HD2 GLU( 15 A 52) HE2 GLU( 15 A 54) HE2 ASP( 15 A 58) HD2 GLU( 15 A 65) HE2 ASP( 15 B 73) HD2 ASP( 15 B 90) HD2 GLU( 15 B 93) HE2 GLU( 15 B 97) HE2 GLU( 15 B 108) HE2 ASP( 15 B 116) HD2 GLU( 15 B 123) HE2 GLU( 15 B 125) HE2 ASP( 15 B 129) HD2 GLU( 15 B 136) HE2 ASP( 16 A 2) HD2 ASP( 16 A 19) HD2 GLU( 16 A 22) HE2 GLU( 16 A 26) HE2 GLU( 16 A 37) HE2 ASP( 16 A 45) HD2 GLU( 16 A 52) HE2 GLU( 16 A 54) HE2 ASP( 16 A 58) HD2 GLU( 16 A 65) HE2 ASP( 16 B 73) HD2 ASP( 16 B 90) HD2 GLU( 16 B 93) HE2 GLU( 16 B 97) HE2 GLU( 16 B 108) HE2 ASP( 16 B 116) HD2 GLU( 16 B 123) HE2 GLU( 16 B 125) HE2 ASP( 16 B 129) HD2 GLU( 16 B 136) HE2 ASP( 17 A 2) HD2 ASP( 17 A 19) HD2 GLU( 17 A 22) HE2 GLU( 17 A 26) HE2 GLU( 17 A 37) HE2 ASP( 17 A 45) HD2 GLU( 17 A 52) HE2 GLU( 17 A 54) HE2 ASP( 17 A 58) HD2 GLU( 17 A 65) HE2 ASP( 17 B 73) HD2 ASP( 17 B 90) HD2 GLU( 17 B 93) HE2 GLU( 17 B 97) HE2 GLU( 17 B 108) HE2 ASP( 17 B 116) HD2 GLU( 17 B 123) HE2 GLU( 17 B 125) HE2 ASP( 17 B 129) HD2 GLU( 17 B 136) HE2 ASP( 18 A 2) HD2 ASP( 18 A 19) HD2 GLU( 18 A 22) HE2 GLU( 18 A 26) HE2 GLU( 18 A 37) HE2 ASP( 18 A 45) HD2 GLU( 18 A 52) HE2 GLU( 18 A 54) HE2 ASP( 18 A 58) HD2 GLU( 18 A 65) HE2 ASP( 18 B 73) HD2 ASP( 18 B 90) HD2 GLU( 18 B 93) HE2 GLU( 18 B 97) HE2 GLU( 18 B 108) HE2 ASP( 18 B 116) HD2 GLU( 18 B 123) HE2 GLU( 18 B 125) HE2 ASP( 18 B 129) HD2 GLU( 18 B 136) HE2 ASP( 19 A 2) HD2 ASP( 19 A 19) HD2 GLU( 19 A 22) HE2 GLU( 19 A 26) HE2 GLU( 19 A 37) HE2 ASP( 19 A 45) HD2 GLU( 19 A 52) HE2 GLU( 19 A 54) HE2 ASP( 19 A 58) HD2 GLU( 19 A 65) HE2 ASP( 19 B 73) HD2 ASP( 19 B 90) HD2 GLU( 19 B 93) HE2 GLU( 19 B 97) HE2 GLU( 19 B 108) HE2 ASP( 19 B 116) HD2 GLU( 19 B 123) HE2 GLU( 19 B 125) HE2 ASP( 19 B 129) HD2 GLU( 19 B 136) HE2 ASP( 20 A 2) HD2 ASP( 20 A 19) HD2 GLU( 20 A 22) HE2 GLU( 20 A 26) HE2 GLU( 20 A 37) HE2 ASP( 20 A 45) HD2 GLU( 20 A 52) HE2 GLU( 20 A 54) HE2 ASP( 20 A 58) HD2 GLU( 20 A 65) HE2 ASP( 20 B 73) HD2 ASP( 20 B 90) HD2 GLU( 20 B 93) HE2 GLU( 20 B 97) HE2 GLU( 20 B 108) HE2 ASP( 20 B 116) HD2 GLU( 20 B 123) HE2 GLU( 20 B 125) HE2 ASP( 20 B 129) HD2 GLU( 20 B 136) HE2 ==> The following residues have extra atoms: RES MOD#C SEQ ATOMS HIS( 1 A 71) O2 HIS( 1 B 142) O2 HIS( 2 A 71) O2 HIS( 2 B 142) O2 HIS( 3 A 71) O2 HIS( 3 B 142) O2 HIS( 4 A 71) O2 HIS( 4 B 142) O2 HIS( 5 A 71) O2 HIS( 5 B 142) O2 HIS( 6 A 71) O2 HIS( 6 B 142) O2 HIS( 7 A 71) O2 HIS( 7 B 142) O2 HIS( 8 A 71) O2 HIS( 8 B 142) O2 HIS( 9 A 71) O2 HIS( 9 B 142) O2 HIS( 10 A 71) O2 HIS( 10 B 142) O2 HIS( 11 A 71) O2 HIS( 11 B 142) O2 HIS( 12 A 71) O2 HIS( 12 B 142) O2 HIS( 13 A 71) O2 HIS( 13 B 142) O2 HIS( 14 A 71) O2 HIS( 14 B 142) O2 HIS( 15 A 71) O2 HIS( 15 B 142) O2 HIS( 16 A 71) O2 HIS( 16 B 142) O2 HIS( 17 A 71) O2 HIS( 17 B 142) O2 HIS( 18 A 71) O2 HIS( 18 B 142) O2 HIS( 19 A 71) O2 HIS( 19 B 142) O2 HIS( 20 A 71) O2 HIS( 20 B 142) O2 DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: LEU CHNID: A SSEQ: 65) in Token 'HELIX' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: ALA CHNID: A SSEQ: 67) in Token 'HELIX' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: ASP CHNID: A SSEQ: 38) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: GLU CHNID: A SSEQ: 41) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: THR CHNID: A SSEQ: 46) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: GLU CHNID: A SSEQ: 45) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: N RES: LYS CHNID: A SSEQ: 33) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: ILE CHNID: A SSEQ: 60) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: ILE CHNID: A SSEQ: 53) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: N RES: ILE CHNID: A SSEQ: 42) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: GLN CHNID: A SSEQ: 69) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: VAL CHNID: A SSEQ: 80) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: GLU CHNID: A SSEQ: 73) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: N RES: GLY CHNID: A SSEQ: 59) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: GLN CHNID: A SSEQ: 24) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: THR CHNID: A SSEQ: 29) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: N RES: LEU CHNID: A SSEQ: 26) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: VAL CHNID: A SSEQ: 72) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: GLN CHNID: B SSEQ: 95) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: THR CHNID: B SSEQ: 100) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: SER CHNID: B SSEQ: 98) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: N RES: SER CHNID: A SSEQ: 27) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: GLN CHNID: B SSEQ: 140) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: VAL CHNID: B SSEQ: 151) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: VAL CHNID: B SSEQ: 141) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: N RES: LEU CHNID: B SSEQ: 99) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: GLY CHNID: B SSEQ: 130) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: N RES: SER CHNID: B SSEQ: 123) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: VAL CHNID: B SSEQ: 151) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: GLU CHNID: B SSEQ: 112) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: THR CHNID: B SSEQ: 117) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: LEU CHNID: B SSEQ: 122) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (RES: ASP CHNID: B SSEQ: 109) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: N RES: LYS CHNID: B SSEQ: 104) in Token 'SHEET' can not be found in coordinates DHR8C_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: GLU CHNID: B SSEQ: 116) in Token 'SHEET' can not be found in coordinates