USER  MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=5
USER  MOD reduce.3.24.130724 removed 293 hydrogens (0 hets)
HEADER    GLYCOLYSIS                              20-FEB-92   1BBL
TITLE     THREE-DIMENSIONAL SOLUTION STRUCTURE OF THE E3-BINDING
TITLE    2 DOMAIN OF THE DIHYDROLIPOAMIDE SUCCINYLTRANSFERASE CORE
TITLE    3 FROM THE 2-OXOGLUTARATE DEHYDROGENASE MULTIENZYME COMPLEX
TITLE    4 OF ESCHERICHIA COLI
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: DIHYDROLIPOAMIDE SUCCINYLTRANSFERASE;
COMPND   3 CHAIN: A;
COMPND   4 EC: 2.3.1.61;
COMPND   5 ENGINEERED: YES
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE   3 ORGANISM_TAXID: 562
KEYWDS    GLYCOLYSIS
EXPDTA    SOLUTION NMR
AUTHOR    G.M.CLORE,M.A.ROBIEN,A.M.GRONENBORN
REVDAT   2   24-FEB-09 1BBL    1       VERSN
REVDAT   1   31-JAN-94 1BBL    0
JRNL        AUTH   M.A.ROBIEN,G.M.CLORE,J.G.OMICHINSKI,R.N.PERHAM,
JRNL        AUTH 2 E.APPELLA,K.SAKAGUCHI,A.M.GRONENBORN
JRNL        TITL   THREE-DIMENSIONAL SOLUTION STRUCTURE OF THE
JRNL        TITL 2 E3-BINDING DOMAIN OF THE DIHYDROLIPOAMIDE
JRNL        TITL 3 SUCCINYLTRANSFERASE CORE FROM THE 2-OXOGLUTARATE
JRNL        TITL 4 DEHYDROGENASE MULTIENZYME COMPLEX OF ESCHERICHIA
JRNL        TITL 5 COLI.
JRNL        REF    BIOCHEMISTRY                  V.  31  3463 1992
JRNL        REFN                   ISSN 0006-2960
JRNL        PMID   1554728
JRNL        DOI    10.1021/BI00128A021
REMARK   1
REMARK   2
REMARK   2 RESOLUTION. NOT APPLICABLE.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : NULL
REMARK   3   AUTHORS     : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS:
REMARK   3  DETAILS OF THE STRUCTURE DETERMINATION AND ALL STRUCTURAL
REMARK   3   STATISTICS ARE GIVEN IN THE PAPER CITED ON *JRNL* RECORDS
REMARK   3   ABOVE.  THE STRUCTURES ARE BASED ON 630 INTERPROTON
REMARK   3   DISTANCE RESTRAINTS DERIVED FROM NOE MEASUREMENTS; AND 46
REMARK   3   PHI AND 35 PSI BACKBONE TORSION ANGLE RESTRAINTS AND 20
REMARK   3   CHI1 SIDE CHAIN TORSION ANGLE RESTRAINTS DERIVED FROM
REMARK   3   COUPLING CONSTANTS AND NOE DATA.  THE LATTER ARE OBTAINED
REMARK   3   USING THE CONFORMATIONAL GRID SEARCH PROGRAM STEREOSEARCH
REMARK   3   (M.NILGES,G.M.CLORE,A.M.GRONENBORN (1990) BIOPOLYMERS
REMARK   3   29, 813-822).  THE METHOD USED TO DETERMINE THE STRUCTURES
REMARK   3   IS THE HYBRID METRIC MATRIX DISTANCE GEOMETRY-DYNAMICAL
REMARK   3   SIMULATED ANNEALING METHOD  (M.NILGES,G.M.CLORE,
REMARK   3   A.M.GRONENBORN, FEBS LETT. 229, 317-324 (1988)).
REMARK   3
REMARK   3  THIS ENTRY CONTAINS THE SIMULATED ANNEALING RESONANCE
REMARK   3  MINIMIZED AVERAGE STRUCTURE.  THE COORDINATES OF 56
REMARK   3  INDIVIDUAL STRUCTURES ARE PRESENTED IN PROTEIN DATA BANK
REMARK   3  ENTRY 1BAL.  (SA)R RESTRAINED MINIMIZED MEAN STRUCTURE WAS
REMARK   3  DERIVED BY AVERAGING THE COORDINATES OF THE INDIVIDUAL SA
REMARK   3  STRUCTURES BEST FITTED TO RESIDUES 14 - 30 AND 39 - 47,
REMARK   3  AND SUBJECTING THE RESULTING COORDINATES TO RESTRAINED
REMARK   3  MINIMIZATION.  RESIDUES 1 - 11 AND 48 - 51 ARE COMPLETELY
REMARK   3  DISORDERED AND ARE NOT INCLUDED IN THE COORDINATE SET.
REMARK   3
REMARK   3  THE QUANTITY PRESENTED IN COLUMNS 61 - 66 OF THIS ENTRY HAS
REMARK   3  NO MEANING.  THE QUANTITY PRESENTED IN COLUMNS 61 - 66 OF
REMARK   3  ENTRY 1BAL REPRESENTS THE ATOMIC RMS DEVIATIONS OF THE 56
REMARK   3  INDIVIDUAL STRUCTURES ABOUT THE MEAN STRUCTURE.
REMARK   3
REMARK   3  ALL THE INTERPROTON DISTANCE AND TORSION ANGLE RESTRAINTS
REMARK   3  ARE PRESENTED IN PROTEIN DATA BANK ENTRY R1BBLMR.
REMARK   4
REMARK   4 1BBL COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210  EXPERIMENT TYPE                : NMR
REMARK 210  TEMPERATURE           (KELVIN) : NULL
REMARK 210  PH                             : NULL
REMARK 210  IONIC STRENGTH                 : NULL
REMARK 210  PRESSURE                       : NULL
REMARK 210  SAMPLE CONTENTS                : NULL
REMARK 210
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NULL
REMARK 210  SPECTROMETER FIELD STRENGTH    : NULL
REMARK 210  SPECTROMETER MODEL             : NULL
REMARK 210  SPECTROMETER MANUFACTURER      : NULL
REMARK 210
REMARK 210  STRUCTURE DETERMINATION.
REMARK 210   SOFTWARE USED                 : NULL
REMARK 210   METHOD USED                   : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED   : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: NULL
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465     RES C SSSEQI
REMARK 465     TYR A     1
REMARK 465     ALA A     2
REMARK 465     SER A     3
REMARK 465     LEU A     4
REMARK 465     GLU A     5
REMARK 465     GLU A     6
REMARK 465     GLN A     7
REMARK 465     ASN A     8
REMARK 465     ASN A     9
REMARK 465     ASP A    10
REMARK 465     ALA A    11
REMARK 465     ALA A    49
REMARK 465     LYS A    50
REMARK 465     ALA A    51
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION
REMARK 500    HIS A  23   CG    HIS A  23   ND1    -0.115
REMARK 500    HIS A  47   CG    HIS A  47   ND1    -0.115
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500  M RES CSSEQI        PSI       PHI
REMARK 500    ASN A  24       89.58     50.81
REMARK 500    THR A  33       32.43    -78.38
REMARK 500    VAL A  35       78.18    -68.03
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500  M RES CSSEQI        RMS     TYPE
REMARK 500    ARG A  17         0.16    SIDE_CHAIN
REMARK 500    ARG A  18         0.29    SIDE_CHAIN
REMARK 500    ARG A  38         0.23    SIDE_CHAIN
REMARK 500    ARG A  41         0.17    SIDE_CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1BAL   RELATED DB: PDB
DBREF  1BBL A    2    51  UNP    P07016   ODO2_ECOLI     103    152
SEQRES   1 A   51  TYR ALA SER LEU GLU GLU GLN ASN ASN ASP ALA LEU SER
SEQRES   2 A   51  PRO ALA ILE ARG ARG LEU LEU ALA GLU HIS ASN LEU ASP
SEQRES   3 A   51  ALA SER ALA ILE LYS GLY THR GLY VAL GLY GLY ARG LEU
SEQRES   4 A   51  THR ARG GLU ASP VAL GLU LYS HIS LEU ALA LYS ALA
HELIX    1   1 ALA A   15  HIS A   23  1                                   9
HELIX    2   2 ASP A   26  ILE A   30  5                                   5
HELIX    3   3 THR A   40  LEU A   48  1                                   9
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1
ORIGX1      1.000000  0.000000  0.000000        0.00000
ORIGX2      0.000000  1.000000  0.000000        0.00000
ORIGX3      0.000000  0.000000  1.000000        0.00000
SCALE1      1.000000  0.000000  0.000000        0.00000
SCALE2      0.000000  1.000000  0.000000        0.00000
SCALE3      0.000000  0.000000  1.000000        0.00000
USER  MOD -----------------------------------------------------------------
USER  MOD scores for adjustable sidechains, with "set" totals for H,N and Q
USER  MOD "o" means original, "f" means flipped, "180deg" is methyl default
USER  MOD "!" flags a clash with an overlap of 0.40A or greater
USER  MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip
USER  MOD Single : A  13 SER OG  :   rot  180:sc=  -0.388
USER  MOD Single : A  23 HIS     :     no HD1:sc=  -0.648  X(o=-0.65,f=-0.48)
USER  MOD Single : A  24 ASN     :      amide:sc= -0.0561  X(o=-0.056,f=0)
USER  MOD Single : A  28 SER OG  :   rot  180:sc=       0
USER  MOD Single : A  31 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD Single : A  33 THR OG1 :   rot  180:sc=  0.0168
USER  MOD Single : A  40 THR OG1 :   rot  -77:sc=   0.735
USER  MOD Single : A  46 LYS NZ  :NH3+    154:sc= -0.0265   (180deg=-0.268)
USER  MOD Single : A  47 HIS     :     no HD1:sc= -0.0432  X(o=-0.043,f=-0.22)
USER  MOD -----------------------------------------------------------------
ATOM      1  N   LEU A  12       3.288   4.394  -0.201  1.00  2.97           N
ATOM      2  CA  LEU A  12       2.803   3.347  -1.147  1.00  2.48           C
ATOM      3  C   LEU A  12       3.977   2.499  -1.641  1.00  2.15           C
ATOM      4  O   LEU A  12       5.112   2.731  -1.270  1.00  2.35           O
ATOM      5  CB  LEU A  12       2.128   4.025  -2.342  1.00  2.51           C
ATOM      6  CG  LEU A  12       1.376   5.270  -1.861  1.00  3.03           C
ATOM      7  CD1 LEU A  12       0.546   5.834  -3.016  1.00  3.48           C
ATOM      8  CD2 LEU A  12       0.440   4.887  -0.712  1.00  3.17           C
ATOM      0  HA  LEU A  12       2.091   2.701  -0.634  1.00  2.48           H   new
ATOM      0  HB2 LEU A  12       2.874   4.302  -3.087  1.00  2.51           H   new
ATOM      0  HB3 LEU A  12       1.438   3.333  -2.825  1.00  2.51           H   new
ATOM      0  HG  LEU A  12       2.091   6.018  -1.518  1.00  3.03           H   new
ATOM      0 HD11 LEU A  12       0.009   6.720  -2.679  1.00  3.48           H   new
ATOM      0 HD12 LEU A  12       1.206   6.102  -3.841  1.00  3.48           H   new
ATOM      0 HD13 LEU A  12      -0.168   5.082  -3.352  1.00  3.48           H   new
ATOM      0 HD21 LEU A  12      -0.096   5.772  -0.369  1.00  3.17           H   new
ATOM      0 HD22 LEU A  12      -0.276   4.141  -1.059  1.00  3.17           H   new
ATOM      0 HD23 LEU A  12       1.024   4.474   0.111  1.00  3.17           H   new
ATOM     20  N   SER A  13       3.681   1.531  -2.467  1.00  1.83           N
ATOM     21  CA  SER A  13       4.771   0.662  -2.997  1.00  1.74           C
ATOM     22  C   SER A  13       4.464   0.267  -4.460  1.00  1.37           C
ATOM     23  O   SER A  13       3.343   0.390  -4.910  1.00  1.18           O
ATOM     24  CB  SER A  13       4.866  -0.597  -2.135  1.00  2.04           C
ATOM     25  OG  SER A  13       6.166  -0.531  -1.565  1.00  2.34           O
ATOM      0  H   SER A  13       2.742   1.306  -2.795  1.00  1.83           H   new
ATOM      0  HA  SER A  13       5.717   1.203  -2.968  1.00  1.74           H   new
ATOM      0  HB2 SER A  13       4.094  -0.612  -1.366  1.00  2.04           H   new
ATOM      0  HB3 SER A  13       4.738  -1.500  -2.733  1.00  2.04           H   new
ATOM      0  HG  SER A  13       6.310  -1.310  -0.989  1.00  2.34           H   new
ATOM     31  N   PRO A  14       5.476  -0.202  -5.175  1.00  1.46           N
ATOM     32  CA  PRO A  14       5.303  -0.613  -6.578  1.00  1.34           C
ATOM     33  C   PRO A  14       4.303  -1.772  -6.695  1.00  1.08           C
ATOM     34  O   PRO A  14       3.817  -2.066  -7.768  1.00  1.14           O
ATOM     35  CB  PRO A  14       6.690  -1.075  -7.036  1.00  1.69           C
ATOM     36  CG  PRO A  14       7.633  -1.018  -5.796  1.00  1.96           C
ATOM     37  CD  PRO A  14       6.847  -0.356  -4.653  1.00  1.85           C
ATOM      0  HA  PRO A  14       4.913   0.204  -7.185  1.00  1.34           H   new
ATOM      0  HB2 PRO A  14       6.644  -2.087  -7.437  1.00  1.69           H   new
ATOM      0  HB3 PRO A  14       7.065  -0.433  -7.833  1.00  1.69           H   new
ATOM      0  HG2 PRO A  14       7.954  -2.020  -5.511  1.00  1.96           H   new
ATOM      0  HG3 PRO A  14       8.533  -0.447  -6.024  1.00  1.96           H   new
ATOM      0  HD2 PRO A  14       6.861  -0.973  -3.755  1.00  1.85           H   new
ATOM      0  HD3 PRO A  14       7.278   0.608  -4.384  1.00  1.85           H   new
ATOM     45  N   ALA A  15       4.017  -2.403  -5.588  1.00  1.09           N
ATOM     46  CA  ALA A  15       3.065  -3.555  -5.626  1.00  1.01           C
ATOM     47  C   ALA A  15       1.651  -3.116  -5.228  1.00  0.73           C
ATOM     48  O   ALA A  15       0.727  -3.902  -5.271  1.00  0.79           O
ATOM     49  CB  ALA A  15       3.550  -4.630  -4.653  1.00  1.36           C
ATOM      0  H   ALA A  15       4.395  -2.176  -4.668  1.00  1.09           H   new
ATOM      0  HA  ALA A  15       3.030  -3.946  -6.643  1.00  1.01           H   new
ATOM      0  HB1 ALA A  15       2.862  -5.476  -4.673  1.00  1.36           H   new
ATOM      0  HB2 ALA A  15       4.545  -4.964  -4.947  1.00  1.36           H   new
ATOM      0  HB3 ALA A  15       3.589  -4.217  -3.645  1.00  1.36           H   new
ATOM     55  N   ILE A  16       1.506  -1.874  -4.856  1.00  0.70           N
ATOM     56  CA  ILE A  16       0.150  -1.392  -4.453  1.00  0.61           C
ATOM     57  C   ILE A  16      -0.804  -1.408  -5.653  1.00  0.61           C
ATOM     58  O   ILE A  16      -1.971  -1.715  -5.517  1.00  0.75           O
ATOM     59  CB  ILE A  16       0.258   0.033  -3.905  1.00  0.77           C
ATOM     60  CG1 ILE A  16      -1.056   0.395  -3.195  1.00  0.87           C
ATOM     61  CG2 ILE A  16       0.504   1.004  -5.065  1.00  0.89           C
ATOM     62  CD1 ILE A  16      -0.913   1.768  -2.535  1.00  1.05           C
ATOM      0  H   ILE A  16       2.253  -1.180  -4.813  1.00  0.70           H   new
ATOM      0  HA  ILE A  16      -0.244  -2.055  -3.683  1.00  0.61           H   new
ATOM      0  HB  ILE A  16       1.086   0.100  -3.199  1.00  0.77           H   new
ATOM      0 HG12 ILE A  16      -1.878   0.407  -3.911  1.00  0.87           H   new
ATOM      0 HG13 ILE A  16      -1.297  -0.358  -2.445  1.00  0.87           H   new
ATOM      0 HG21 ILE A  16       0.581   2.020  -4.679  1.00  0.89           H   new
ATOM      0 HG22 ILE A  16       1.431   0.737  -5.573  1.00  0.89           H   new
ATOM      0 HG23 ILE A  16      -0.325   0.946  -5.770  1.00  0.89           H   new
ATOM      0 HD11 ILE A  16      -1.844   2.028  -2.030  1.00  1.05           H   new
ATOM      0 HD12 ILE A  16      -0.102   1.739  -1.808  1.00  1.05           H   new
ATOM      0 HD13 ILE A  16      -0.692   2.516  -3.296  1.00  1.05           H   new
ATOM     74  N   ARG A  17      -0.286  -1.078  -6.805  1.00  0.70           N
ATOM     75  CA  ARG A  17      -1.151  -1.069  -8.021  1.00  0.89           C
ATOM     76  C   ARG A  17      -1.624  -2.489  -8.346  1.00  0.86           C
ATOM     77  O   ARG A  17      -2.793  -2.717  -8.584  1.00  1.02           O
ATOM     78  CB  ARG A  17      -0.352  -0.516  -9.199  1.00  1.08           C
ATOM     79  CG  ARG A  17       0.043   0.932  -8.900  1.00  1.25           C
ATOM     80  CD  ARG A  17       0.713   1.534 -10.137  1.00  1.91           C
ATOM     81  NE  ARG A  17       1.128   2.932  -9.829  1.00  2.45           N
ATOM     82  CZ  ARG A  17       1.096   3.833 -10.773  1.00  3.21           C
ATOM     83  NH1 ARG A  17       1.307   3.462 -12.007  1.00  3.80           N
ATOM     84  NH2 ARG A  17       0.855   5.075 -10.453  1.00  3.81           N
ATOM      0  H   ARG A  17       0.688  -0.817  -6.957  1.00  0.70           H   new
ATOM      0  HA  ARG A  17      -2.023  -0.442  -7.836  1.00  0.89           H   new
ATOM      0  HB2 ARG A  17       0.539  -1.122  -9.367  1.00  1.08           H   new
ATOM      0  HB3 ARG A  17      -0.946  -0.563 -10.112  1.00  1.08           H   new
ATOM      0  HG2 ARG A  17      -0.838   1.514  -8.629  1.00  1.25           H   new
ATOM      0  HG3 ARG A  17       0.723   0.968  -8.049  1.00  1.25           H   new
ATOM      0  HD2 ARG A  17       1.579   0.938 -10.424  1.00  1.91           H   new
ATOM      0  HD3 ARG A  17       0.024   1.523 -10.982  1.00  1.91           H   new
ATOM      0  HE  ARG A  17       1.434   3.182  -8.889  1.00  2.45           H   new
ATOM      0 HH11 ARG A  17       1.493   2.482 -12.220  1.00  3.80           H   new
ATOM      0 HH12 ARG A  17       1.286   4.152 -12.758  1.00  3.80           H   new
ATOM      0 HH21 ARG A  17       0.695   5.329  -9.478  1.00  3.81           H   new
ATOM      0 HH22 ARG A  17       0.826   5.792 -11.178  1.00  3.81           H   new
ATOM     98  N   ARG A  18      -0.703  -3.413  -8.348  1.00  0.79           N
ATOM     99  CA  ARG A  18      -1.081  -4.823  -8.657  1.00  0.86           C
ATOM    100  C   ARG A  18      -1.854  -5.436  -7.482  1.00  0.75           C
ATOM    101  O   ARG A  18      -2.450  -6.487  -7.611  1.00  0.94           O
ATOM    102  CB  ARG A  18       0.189  -5.636  -8.913  1.00  0.98           C
ATOM    103  CG  ARG A  18       1.004  -4.956 -10.016  1.00  1.19           C
ATOM    104  CD  ARG A  18       1.361  -5.989 -11.087  1.00  1.73           C
ATOM    105  NE  ARG A  18       2.137  -5.318 -12.168  1.00  2.32           N
ATOM    106  CZ  ARG A  18       3.209  -5.893 -12.642  1.00  2.96           C
ATOM    107  NH1 ARG A  18       3.086  -7.021 -13.287  1.00  3.60           N
ATOM    108  NH2 ARG A  18       4.367  -5.322 -12.453  1.00  3.47           N
ATOM      0  H   ARG A  18       0.286  -3.257  -8.151  1.00  0.79           H   new
ATOM      0  HA  ARG A  18      -1.718  -4.838  -9.542  1.00  0.86           H   new
ATOM      0  HB2 ARG A  18       0.779  -5.709  -8.000  1.00  0.98           H   new
ATOM      0  HB3 ARG A  18      -0.069  -6.653  -9.208  1.00  0.98           H   new
ATOM      0  HG2 ARG A  18       0.432  -4.140 -10.457  1.00  1.19           H   new
ATOM      0  HG3 ARG A  18       1.911  -4.519  -9.598  1.00  1.19           H   new
ATOM      0  HD2 ARG A  18       1.946  -6.798 -10.650  1.00  1.73           H   new
ATOM      0  HD3 ARG A  18       0.455  -6.436 -11.496  1.00  1.73           H   new
ATOM      0  HE  ARG A  18       1.833  -4.416 -12.535  1.00  2.32           H   new
ATOM      0 HH11 ARG A  18       2.164  -7.438 -13.413  1.00  3.60           H   new
ATOM      0 HH12 ARG A  18       3.912  -7.485 -13.665  1.00  3.60           H   new
ATOM      0 HH21 ARG A  18       4.424  -4.441 -11.942  1.00  3.47           H   new
ATOM      0 HH22 ARG A  18       5.215  -5.757 -12.816  1.00  3.47           H   new
ATOM    122  N   LEU A  19      -1.830  -4.765  -6.362  1.00  0.52           N
ATOM    123  CA  LEU A  19      -2.562  -5.298  -5.175  1.00  0.47           C
ATOM    124  C   LEU A  19      -4.072  -5.281  -5.435  1.00  0.45           C
ATOM    125  O   LEU A  19      -4.798  -6.121  -4.944  1.00  0.55           O
ATOM    126  CB  LEU A  19      -2.248  -4.429  -3.958  1.00  0.50           C
ATOM    127  CG  LEU A  19      -2.568  -5.213  -2.684  1.00  0.59           C
ATOM    128  CD1 LEU A  19      -1.312  -5.954  -2.219  1.00  0.72           C
ATOM    129  CD2 LEU A  19      -3.012  -4.239  -1.591  1.00  0.70           C
ATOM      0  H   LEU A  19      -1.342  -3.881  -6.217  1.00  0.52           H   new
ATOM      0  HA  LEU A  19      -2.245  -6.324  -4.991  1.00  0.47           H   new
ATOM      0  HB2 LEU A  19      -1.198  -4.137  -3.966  1.00  0.50           H   new
ATOM      0  HB3 LEU A  19      -2.834  -3.511  -3.991  1.00  0.50           H   new
ATOM      0  HG  LEU A  19      -3.365  -5.930  -2.884  1.00  0.59           H   new
ATOM      0 HD11 LEU A  19      -1.535  -6.514  -1.311  1.00  0.72           H   new
ATOM      0 HD12 LEU A  19      -0.986  -6.642  -2.999  1.00  0.72           H   new
ATOM      0 HD13 LEU A  19      -0.519  -5.234  -2.015  1.00  0.72           H   new
ATOM      0 HD21 LEU A  19      -3.241  -4.793  -0.681  1.00  0.70           H   new
ATOM      0 HD22 LEU A  19      -2.211  -3.527  -1.390  1.00  0.70           H   new
ATOM      0 HD23 LEU A  19      -3.901  -3.701  -1.922  1.00  0.70           H   new
ATOM    141  N   LEU A  20      -4.509  -4.322  -6.203  1.00  0.46           N
ATOM    142  CA  LEU A  20      -5.967  -4.234  -6.506  1.00  0.53           C
ATOM    143  C   LEU A  20      -6.335  -5.207  -7.630  1.00  0.58           C
ATOM    144  O   LEU A  20      -7.440  -5.712  -7.681  1.00  0.72           O
ATOM    145  CB  LEU A  20      -6.303  -2.807  -6.937  1.00  0.66           C
ATOM    146  CG  LEU A  20      -6.247  -1.887  -5.715  1.00  0.72           C
ATOM    147  CD1 LEU A  20      -5.828  -0.485  -6.158  1.00  0.83           C
ATOM    148  CD2 LEU A  20      -7.634  -1.819  -5.071  1.00  0.89           C
ATOM      0  H   LEU A  20      -3.927  -3.602  -6.631  1.00  0.46           H   new
ATOM      0  HA  LEU A  20      -6.535  -4.497  -5.614  1.00  0.53           H   new
ATOM      0  HB2 LEU A  20      -5.598  -2.468  -7.696  1.00  0.66           H   new
ATOM      0  HB3 LEU A  20      -7.295  -2.774  -7.387  1.00  0.66           H   new
ATOM      0  HG  LEU A  20      -5.526  -2.275  -4.996  1.00  0.72           H   new
ATOM      0 HD11 LEU A  20      -5.787   0.174  -5.290  1.00  0.83           H   new
ATOM      0 HD12 LEU A  20      -4.845  -0.530  -6.626  1.00  0.83           H   new
ATOM      0 HD13 LEU A  20      -6.553  -0.098  -6.874  1.00  0.83           H   new
ATOM      0 HD21 LEU A  20      -7.599  -1.165  -4.200  1.00  0.89           H   new
ATOM      0 HD22 LEU A  20      -8.351  -1.426  -5.792  1.00  0.89           H   new
ATOM      0 HD23 LEU A  20      -7.941  -2.818  -4.762  1.00  0.89           H   new
ATOM    160  N   ALA A  21      -5.400  -5.452  -8.508  1.00  0.60           N
ATOM    161  CA  ALA A  21      -5.680  -6.392  -9.632  1.00  0.72           C
ATOM    162  C   ALA A  21      -5.379  -7.832  -9.205  1.00  0.66           C
ATOM    163  O   ALA A  21      -5.678  -8.770  -9.918  1.00  0.90           O
ATOM    164  CB  ALA A  21      -4.801  -6.020 -10.825  1.00  0.89           C
ATOM      0  H   ALA A  21      -4.464  -5.047  -8.497  1.00  0.60           H   new
ATOM      0  HA  ALA A  21      -6.732  -6.319  -9.908  1.00  0.72           H   new
ATOM      0  HB1 ALA A  21      -5.000  -6.703 -11.651  1.00  0.89           H   new
ATOM      0  HB2 ALA A  21      -5.023  -4.999 -11.137  1.00  0.89           H   new
ATOM      0  HB3 ALA A  21      -3.751  -6.092 -10.540  1.00  0.89           H   new
ATOM    170  N   GLU A  22      -4.792  -7.976  -8.048  1.00  0.52           N
ATOM    171  CA  GLU A  22      -4.464  -9.347  -7.559  1.00  0.60           C
ATOM    172  C   GLU A  22      -5.657  -9.936  -6.797  1.00  0.58           C
ATOM    173  O   GLU A  22      -6.016 -11.080  -6.991  1.00  0.77           O
ATOM    174  CB  GLU A  22      -3.252  -9.271  -6.632  1.00  0.68           C
ATOM    175  CG  GLU A  22      -2.955 -10.665  -6.077  1.00  0.91           C
ATOM    176  CD  GLU A  22      -1.453 -10.800  -5.823  1.00  1.44           C
ATOM    177  OE1 GLU A  22      -0.861  -9.776  -5.524  1.00  2.02           O
ATOM    178  OE2 GLU A  22      -0.981 -11.919  -5.942  1.00  2.10           O
ATOM      0  H   GLU A  22      -4.527  -7.213  -7.425  1.00  0.52           H   new
ATOM      0  HA  GLU A  22      -4.239  -9.989  -8.411  1.00  0.60           H   new
ATOM      0  HB2 GLU A  22      -2.387  -8.891  -7.175  1.00  0.68           H   new
ATOM      0  HB3 GLU A  22      -3.447  -8.575  -5.816  1.00  0.68           H   new
ATOM      0  HG2 GLU A  22      -3.508 -10.825  -5.151  1.00  0.91           H   new
ATOM      0  HG3 GLU A  22      -3.286 -11.428  -6.782  1.00  0.91           H   new
ATOM    185  N   HIS A  23      -6.244  -9.138  -5.944  1.00  0.47           N
ATOM    186  CA  HIS A  23      -7.415  -9.634  -5.161  1.00  0.53           C
ATOM    187  C   HIS A  23      -8.721  -9.182  -5.822  1.00  0.52           C
ATOM    188  O   HIS A  23      -9.797  -9.464  -5.334  1.00  0.62           O
ATOM    189  CB  HIS A  23      -7.342  -9.073  -3.742  1.00  0.55           C
ATOM    190  CG  HIS A  23      -5.903  -9.171  -3.232  1.00  0.62           C
ATOM    191  ND1 HIS A  23      -5.225 -10.225  -3.195  1.00  0.75           N
ATOM    192  CD2 HIS A  23      -5.076  -8.187  -2.726  1.00  0.66           C
ATOM    193  CE1 HIS A  23      -4.064 -10.011  -2.723  1.00  0.82           C
ATOM    194  NE2 HIS A  23      -3.880  -8.734  -2.396  1.00  0.77           N
ATOM      0  H   HIS A  23      -5.967  -8.174  -5.756  1.00  0.47           H   new
ATOM      0  HA  HIS A  23      -7.392 -10.723  -5.132  1.00  0.53           H   new
ATOM      0  HB2 HIS A  23      -7.673  -8.035  -3.732  1.00  0.55           H   new
ATOM      0  HB3 HIS A  23      -8.011  -9.628  -3.085  1.00  0.55           H   new
ATOM      0  HD2 HIS A  23      -5.340  -7.146  -2.611  1.00  0.66           H   new
ATOM      0  HE1 HIS A  23      -3.313 -10.778  -2.601  1.00  0.82           H   new
ATOM      0  HE2 HIS A  23      -3.054  -8.284  -2.000  1.00  0.77           H   new
ATOM    202  N   ASN A  24      -8.597  -8.487  -6.920  1.00  0.55           N
ATOM    203  CA  ASN A  24      -9.821  -8.007  -7.625  1.00  0.66           C
ATOM    204  C   ASN A  24     -10.751  -7.287  -6.644  1.00  0.57           C
ATOM    205  O   ASN A  24     -11.609  -7.896  -6.038  1.00  0.75           O
ATOM    206  CB  ASN A  24     -10.549  -9.206  -8.231  1.00  0.85           C
ATOM    207  CG  ASN A  24     -10.241  -9.282  -9.728  1.00  1.52           C
ATOM    208  OD1 ASN A  24     -11.122  -9.461 -10.546  1.00  2.25           O
ATOM    209  ND2 ASN A  24      -9.005  -9.151 -10.127  1.00  2.13           N
ATOM      0  H   ASN A  24      -7.711  -8.232  -7.356  1.00  0.55           H   new
ATOM      0  HA  ASN A  24      -9.532  -7.309  -8.411  1.00  0.66           H   new
ATOM      0  HB2 ASN A  24     -10.234 -10.125  -7.736  1.00  0.85           H   new
ATOM      0  HB3 ASN A  24     -11.623  -9.111  -8.074  1.00  0.85           H   new
ATOM      0 HD21 ASN A  24      -8.782  -9.199 -11.121  1.00  2.13           H   new
ATOM      0 HD22 ASN A  24      -8.262  -9.001  -9.445  1.00  2.13           H   new
ATOM    216  N   LEU A  25     -10.557  -6.002  -6.509  1.00  0.53           N
ATOM    217  CA  LEU A  25     -11.421  -5.225  -5.572  1.00  0.52           C
ATOM    218  C   LEU A  25     -11.711  -3.836  -6.152  1.00  0.57           C
ATOM    219  O   LEU A  25     -10.839  -3.202  -6.715  1.00  0.79           O
ATOM    220  CB  LEU A  25     -10.698  -5.076  -4.231  1.00  0.62           C
ATOM    221  CG  LEU A  25     -10.877  -6.361  -3.405  1.00  0.89           C
ATOM    222  CD1 LEU A  25      -9.961  -6.299  -2.182  1.00  1.07           C
ATOM    223  CD2 LEU A  25     -12.335  -6.490  -2.933  1.00  1.08           C
ATOM      0  H   LEU A  25      -9.846  -5.461  -7.001  1.00  0.53           H   new
ATOM      0  HA  LEU A  25     -12.364  -5.753  -5.430  1.00  0.52           H   new
ATOM      0  HB2 LEU A  25      -9.638  -4.883  -4.397  1.00  0.62           H   new
ATOM      0  HB3 LEU A  25     -11.096  -4.221  -3.684  1.00  0.62           H   new
ATOM      0  HG  LEU A  25     -10.624  -7.222  -4.024  1.00  0.89           H   new
ATOM      0 HD11 LEU A  25     -10.082  -7.207  -1.591  1.00  1.07           H   new
ATOM      0 HD12 LEU A  25      -8.924  -6.213  -2.508  1.00  1.07           H   new
ATOM      0 HD13 LEU A  25     -10.223  -5.433  -1.575  1.00  1.07           H   new
ATOM      0 HD21 LEU A  25     -12.449  -7.404  -2.349  1.00  1.08           H   new
ATOM      0 HD22 LEU A  25     -12.595  -5.630  -2.316  1.00  1.08           H   new
ATOM      0 HD23 LEU A  25     -12.996  -6.528  -3.799  1.00  1.08           H   new
ATOM    235  N   ASP A  26     -12.929  -3.393  -6.002  1.00  0.65           N
ATOM    236  CA  ASP A  26     -13.293  -2.049  -6.539  1.00  0.80           C
ATOM    237  C   ASP A  26     -12.994  -0.965  -5.497  1.00  0.72           C
ATOM    238  O   ASP A  26     -13.661  -0.872  -4.486  1.00  0.78           O
ATOM    239  CB  ASP A  26     -14.782  -2.033  -6.880  1.00  1.04           C
ATOM    240  CG  ASP A  26     -15.018  -2.851  -8.151  1.00  1.82           C
ATOM    241  OD1 ASP A  26     -14.164  -3.674  -8.433  1.00  2.38           O
ATOM    242  OD2 ASP A  26     -16.041  -2.605  -8.771  1.00  2.49           O
ATOM      0  H   ASP A  26     -13.683  -3.897  -5.535  1.00  0.65           H   new
ATOM      0  HA  ASP A  26     -12.705  -1.848  -7.435  1.00  0.80           H   new
ATOM      0  HB2 ASP A  26     -15.360  -2.447  -6.054  1.00  1.04           H   new
ATOM      0  HB3 ASP A  26     -15.123  -1.008  -7.025  1.00  1.04           H   new
ATOM    247  N   ALA A  27     -11.998  -0.167  -5.769  1.00  0.73           N
ATOM    248  CA  ALA A  27     -11.642   0.916  -4.806  1.00  0.70           C
ATOM    249  C   ALA A  27     -12.808   1.900  -4.659  1.00  0.71           C
ATOM    250  O   ALA A  27     -12.856   2.675  -3.725  1.00  0.71           O
ATOM    251  CB  ALA A  27     -10.411   1.658  -5.323  1.00  0.84           C
ATOM      0  H   ALA A  27     -11.420  -0.216  -6.608  1.00  0.73           H   new
ATOM      0  HA  ALA A  27     -11.430   0.475  -3.832  1.00  0.70           H   new
ATOM      0  HB1 ALA A  27     -10.144   2.451  -4.625  1.00  0.84           H   new
ATOM      0  HB2 ALA A  27      -9.578   0.961  -5.415  1.00  0.84           H   new
ATOM      0  HB3 ALA A  27     -10.631   2.092  -6.298  1.00  0.84           H   new
ATOM    257  N   SER A  28     -13.723   1.847  -5.588  1.00  0.82           N
ATOM    258  CA  SER A  28     -14.891   2.773  -5.520  1.00  0.92           C
ATOM    259  C   SER A  28     -15.694   2.521  -4.239  1.00  0.83           C
ATOM    260  O   SER A  28     -16.335   3.413  -3.720  1.00  0.90           O
ATOM    261  CB  SER A  28     -15.786   2.539  -6.735  1.00  1.10           C
ATOM    262  OG  SER A  28     -14.984   2.933  -7.838  1.00  1.75           O
ATOM      0  H   SER A  28     -13.714   1.210  -6.384  1.00  0.82           H   new
ATOM      0  HA  SER A  28     -14.532   3.802  -5.514  1.00  0.92           H   new
ATOM      0  HB2 SER A  28     -16.086   1.494  -6.814  1.00  1.10           H   new
ATOM      0  HB3 SER A  28     -16.700   3.129  -6.676  1.00  1.10           H   new
ATOM      0  HG  SER A  28     -15.489   2.812  -8.669  1.00  1.75           H   new
ATOM    268  N   ALA A  29     -15.640   1.310  -3.757  1.00  0.78           N
ATOM    269  CA  ALA A  29     -16.395   0.984  -2.512  1.00  0.82           C
ATOM    270  C   ALA A  29     -15.557   1.333  -1.278  1.00  0.74           C
ATOM    271  O   ALA A  29     -16.059   1.373  -0.173  1.00  0.89           O
ATOM    272  CB  ALA A  29     -16.719  -0.511  -2.503  1.00  0.91           C
ATOM      0  H   ALA A  29     -15.112   0.539  -4.165  1.00  0.78           H   new
ATOM      0  HA  ALA A  29     -17.316   1.566  -2.487  1.00  0.82           H   new
ATOM      0  HB1 ALA A  29     -17.271  -0.758  -1.596  1.00  0.91           H   new
ATOM      0  HB2 ALA A  29     -17.325  -0.757  -3.375  1.00  0.91           H   new
ATOM      0  HB3 ALA A  29     -15.792  -1.084  -2.531  1.00  0.91           H   new
ATOM    278  N   ILE A  30     -14.293   1.581  -1.496  1.00  0.62           N
ATOM    279  CA  ILE A  30     -13.402   1.927  -0.348  1.00  0.61           C
ATOM    280  C   ILE A  30     -13.248   3.449  -0.241  1.00  0.69           C
ATOM    281  O   ILE A  30     -13.228   4.146  -1.236  1.00  0.83           O
ATOM    282  CB  ILE A  30     -12.024   1.287  -0.579  1.00  0.56           C
ATOM    283  CG1 ILE A  30     -12.204  -0.210  -0.905  1.00  0.59           C
ATOM    284  CG2 ILE A  30     -11.147   1.457   0.681  1.00  0.67           C
ATOM    285  CD1 ILE A  30     -13.037  -0.891   0.188  1.00  0.74           C
ATOM      0  H   ILE A  30     -13.841   1.560  -2.410  1.00  0.62           H   new
ATOM      0  HA  ILE A  30     -13.839   1.552   0.577  1.00  0.61           H   new
ATOM      0  HB  ILE A  30     -11.530   1.780  -1.416  1.00  0.56           H   new
ATOM      0 HG12 ILE A  30     -12.696  -0.323  -1.871  1.00  0.59           H   new
ATOM      0 HG13 ILE A  30     -11.230  -0.693  -0.984  1.00  0.59           H   new
ATOM      0 HG21 ILE A  30     -10.172   1.001   0.510  1.00  0.67           H   new
ATOM      0 HG22 ILE A  30     -11.019   2.518   0.895  1.00  0.67           H   new
ATOM      0 HG23 ILE A  30     -11.631   0.972   1.529  1.00  0.67           H   new
ATOM      0 HD11 ILE A  30     -13.158  -1.947  -0.052  1.00  0.74           H   new
ATOM      0 HD12 ILE A  30     -12.529  -0.793   1.147  1.00  0.74           H   new
ATOM      0 HD13 ILE A  30     -14.017  -0.418   0.247  1.00  0.74           H   new
ATOM    297  N   LYS A  31     -13.144   3.931   0.968  1.00  0.83           N
ATOM    298  CA  LYS A  31     -12.989   5.404   1.160  1.00  0.96           C
ATOM    299  C   LYS A  31     -11.506   5.767   1.286  1.00  0.91           C
ATOM    300  O   LYS A  31     -10.814   5.268   2.152  1.00  1.17           O
ATOM    301  CB  LYS A  31     -13.725   5.823   2.432  1.00  1.23           C
ATOM    302  CG  LYS A  31     -15.198   5.427   2.315  1.00  1.84           C
ATOM    303  CD  LYS A  31     -15.903   5.717   3.642  1.00  2.18           C
ATOM    304  CE  LYS A  31     -17.409   5.507   3.468  1.00  2.93           C
ATOM    305  NZ  LYS A  31     -18.125   6.812   3.508  1.00  3.65           N
ATOM      0  H   LYS A  31     -13.159   3.376   1.824  1.00  0.83           H   new
ATOM      0  HA  LYS A  31     -13.408   5.924   0.299  1.00  0.96           H   new
ATOM      0  HB2 LYS A  31     -13.275   5.343   3.301  1.00  1.23           H   new
ATOM      0  HB3 LYS A  31     -13.636   6.899   2.580  1.00  1.23           H   new
ATOM      0  HG2 LYS A  31     -15.674   5.983   1.507  1.00  1.84           H   new
ATOM      0  HG3 LYS A  31     -15.284   4.369   2.067  1.00  1.84           H   new
ATOM      0  HD2 LYS A  31     -15.520   5.060   4.422  1.00  2.18           H   new
ATOM      0  HD3 LYS A  31     -15.701   6.740   3.959  1.00  2.18           H   new
ATOM      0  HE2 LYS A  31     -17.605   5.007   2.520  1.00  2.93           H   new
ATOM      0  HE3 LYS A  31     -17.785   4.855   4.256  1.00  2.93           H   new
ATOM      0  HZ1 LYS A  31     -19.146   6.652   3.389  1.00  3.65           H   new
ATOM      0  HZ2 LYS A  31     -17.952   7.275   4.423  1.00  3.65           H   new
ATOM      0  HZ3 LYS A  31     -17.778   7.422   2.740  1.00  3.65           H   new
ATOM    319  N   GLY A  32     -11.050   6.628   0.418  1.00  1.02           N
ATOM    320  CA  GLY A  32      -9.617   7.034   0.474  1.00  1.10           C
ATOM    321  C   GLY A  32      -9.460   8.323   1.282  1.00  1.33           C
ATOM    322  O   GLY A  32      -9.417   9.405   0.729  1.00  1.71           O
ATOM      0  H   GLY A  32     -11.601   7.064  -0.321  1.00  1.02           H   new
ATOM      0  HA2 GLY A  32      -9.024   6.239   0.927  1.00  1.10           H   new
ATOM      0  HA3 GLY A  32      -9.234   7.181  -0.536  1.00  1.10           H   new
ATOM    326  N   THR A  33      -9.378   8.183   2.577  1.00  1.41           N
ATOM    327  CA  THR A  33      -9.222   9.392   3.438  1.00  1.70           C
ATOM    328  C   THR A  33      -7.769   9.880   3.407  1.00  1.82           C
ATOM    329  O   THR A  33      -7.268  10.407   4.380  1.00  2.42           O
ATOM    330  CB  THR A  33      -9.610   9.038   4.876  1.00  1.88           C
ATOM    331  OG1 THR A  33      -8.817   7.899   5.196  1.00  1.81           O
ATOM    332  CG2 THR A  33     -11.056   8.560   4.965  1.00  1.98           C
ATOM      0  H   THR A  33      -9.412   7.293   3.074  1.00  1.41           H   new
ATOM      0  HA  THR A  33      -9.869  10.185   3.063  1.00  1.70           H   new
ATOM      0  HB  THR A  33      -9.475   9.906   5.522  1.00  1.88           H   new
ATOM      0  HG1 THR A  33      -9.011   7.612   6.113  1.00  1.81           H   new
ATOM      0 HG21 THR A  33     -11.296   8.318   6.000  1.00  1.98           H   new
ATOM      0 HG22 THR A  33     -11.722   9.348   4.613  1.00  1.98           H   new
ATOM      0 HG23 THR A  33     -11.185   7.672   4.345  1.00  1.98           H   new
ATOM    340  N   GLY A  34      -7.125   9.692   2.288  1.00  1.53           N
ATOM    341  CA  GLY A  34      -5.708  10.138   2.176  1.00  1.66           C
ATOM    342  C   GLY A  34      -5.614  11.657   2.335  1.00  1.90           C
ATOM    343  O   GLY A  34      -6.616  12.333   2.466  1.00  2.01           O
ATOM      0  H   GLY A  34      -7.514   9.253   1.454  1.00  1.53           H   new
ATOM      0  HA2 GLY A  34      -5.104   9.648   2.940  1.00  1.66           H   new
ATOM      0  HA3 GLY A  34      -5.302   9.841   1.209  1.00  1.66           H   new
ATOM    347  N   VAL A  35      -4.412  12.164   2.321  1.00  2.11           N
ATOM    348  CA  VAL A  35      -4.237  13.639   2.470  1.00  2.42           C
ATOM    349  C   VAL A  35      -4.784  14.363   1.236  1.00  2.54           C
ATOM    350  O   VAL A  35      -4.031  14.781   0.377  1.00  3.07           O
ATOM    351  CB  VAL A  35      -2.751  13.953   2.629  1.00  2.66           C
ATOM    352  CG1 VAL A  35      -2.573  15.457   2.848  1.00  2.98           C
ATOM    353  CG2 VAL A  35      -2.204  13.200   3.843  1.00  2.77           C
ATOM      0  H   VAL A  35      -3.551  11.628   2.214  1.00  2.11           H   new
ATOM      0  HA  VAL A  35      -4.784  13.979   3.349  1.00  2.42           H   new
ATOM      0  HB  VAL A  35      -2.213  13.646   1.732  1.00  2.66           H   new
ATOM      0 HG11 VAL A  35      -1.513  15.685   2.962  1.00  2.98           H   new
ATOM      0 HG12 VAL A  35      -2.971  15.999   1.990  1.00  2.98           H   new
ATOM      0 HG13 VAL A  35      -3.108  15.759   3.748  1.00  2.98           H   new
ATOM      0 HG21 VAL A  35      -1.143  13.421   3.961  1.00  2.77           H   new
ATOM      0 HG22 VAL A  35      -2.741  13.513   4.738  1.00  2.77           H   new
ATOM      0 HG23 VAL A  35      -2.337  12.128   3.697  1.00  2.77           H   new
ATOM    363  N   GLY A  36      -6.087  14.494   1.179  1.00  2.42           N
ATOM    364  CA  GLY A  36      -6.718  15.186   0.013  1.00  2.61           C
ATOM    365  C   GLY A  36      -7.739  14.266  -0.660  1.00  2.41           C
ATOM    366  O   GLY A  36      -8.181  14.526  -1.762  1.00  2.68           O
ATOM      0  H   GLY A  36      -6.738  14.153   1.886  1.00  2.42           H   new
ATOM      0  HA2 GLY A  36      -7.207  16.102   0.346  1.00  2.61           H   new
ATOM      0  HA3 GLY A  36      -5.951  15.477  -0.705  1.00  2.61           H   new
ATOM    370  N   GLY A  37      -8.091  13.208   0.018  1.00  2.13           N
ATOM    371  CA  GLY A  37      -9.081  12.260  -0.568  1.00  2.06           C
ATOM    372  C   GLY A  37      -8.374  11.236  -1.458  1.00  1.84           C
ATOM    373  O   GLY A  37      -8.940  10.749  -2.418  1.00  1.99           O
ATOM      0  H   GLY A  37      -7.740  12.960   0.943  1.00  2.13           H   new
ATOM      0  HA2 GLY A  37      -9.620  11.748   0.229  1.00  2.06           H   new
ATOM      0  HA3 GLY A  37      -9.820  12.810  -1.151  1.00  2.06           H   new
ATOM    377  N   ARG A  38      -7.151  10.929  -1.121  1.00  1.67           N
ATOM    378  CA  ARG A  38      -6.393   9.937  -1.938  1.00  1.56           C
ATOM    379  C   ARG A  38      -6.547   8.533  -1.344  1.00  1.31           C
ATOM    380  O   ARG A  38      -6.923   8.379  -0.198  1.00  1.32           O
ATOM    381  CB  ARG A  38      -4.915  10.326  -1.949  1.00  1.64           C
ATOM    382  CG  ARG A  38      -4.711  11.496  -2.911  1.00  2.22           C
ATOM    383  CD  ARG A  38      -3.453  12.267  -2.506  1.00  2.35           C
ATOM    384  NE  ARG A  38      -2.292  11.333  -2.507  1.00  3.00           N
ATOM    385  CZ  ARG A  38      -1.313  11.529  -3.348  1.00  3.70           C
ATOM    386  NH1 ARG A  38      -0.807  12.726  -3.458  1.00  4.27           N
ATOM    387  NH2 ARG A  38      -0.872  10.519  -4.048  1.00  4.27           N
ATOM      0  H   ARG A  38      -6.647  11.317  -0.324  1.00  1.67           H   new
ATOM      0  HA  ARG A  38      -6.786   9.934  -2.955  1.00  1.56           H   new
ATOM      0  HB2 ARG A  38      -4.592  10.604  -0.946  1.00  1.64           H   new
ATOM      0  HB3 ARG A  38      -4.305   9.476  -2.256  1.00  1.64           H   new
ATOM      0  HG2 ARG A  38      -4.614  11.129  -3.933  1.00  2.22           H   new
ATOM      0  HG3 ARG A  38      -5.579  12.155  -2.890  1.00  2.22           H   new
ATOM      0  HD2 ARG A  38      -3.276  13.089  -3.199  1.00  2.35           H   new
ATOM      0  HD3 ARG A  38      -3.582  12.706  -1.517  1.00  2.35           H   new
ATOM      0  HE  ARG A  38      -2.262  10.548  -1.857  1.00  3.00           H   new
ATOM      0 HH11 ARG A  38      -1.177  13.490  -2.892  1.00  4.27           H   new
ATOM      0 HH12 ARG A  38      -0.042  12.898  -4.110  1.00  4.27           H   new
ATOM      0 HH21 ARG A  38      -1.292   9.597  -3.933  1.00  4.27           H   new
ATOM      0 HH22 ARG A  38      -0.108  10.652  -4.710  1.00  4.27           H   new
ATOM    401  N   LEU A  39      -6.254   7.539  -2.137  1.00  1.18           N
ATOM    402  CA  LEU A  39      -6.380   6.138  -1.636  1.00  0.95           C
ATOM    403  C   LEU A  39      -5.019   5.625  -1.152  1.00  0.89           C
ATOM    404  O   LEU A  39      -4.111   5.434  -1.937  1.00  1.14           O
ATOM    405  CB  LEU A  39      -6.887   5.247  -2.769  1.00  1.00           C
ATOM    406  CG  LEU A  39      -7.356   3.913  -2.185  1.00  0.92           C
ATOM    407  CD1 LEU A  39      -8.852   3.997  -1.877  1.00  1.03           C
ATOM    408  CD2 LEU A  39      -7.115   2.802  -3.210  1.00  1.00           C
ATOM      0  H   LEU A  39      -5.936   7.633  -3.101  1.00  1.18           H   new
ATOM      0  HA  LEU A  39      -7.082   6.116  -0.802  1.00  0.95           H   new
ATOM      0  HB2 LEU A  39      -7.707   5.737  -3.294  1.00  1.00           H   new
ATOM      0  HB3 LEU A  39      -6.095   5.080  -3.499  1.00  1.00           H   new
ATOM      0  HG  LEU A  39      -6.803   3.697  -1.271  1.00  0.92           H   new
ATOM      0 HD11 LEU A  39      -9.192   3.049  -1.460  1.00  1.03           H   new
ATOM      0 HD12 LEU A  39      -9.031   4.795  -1.156  1.00  1.03           H   new
ATOM      0 HD13 LEU A  39      -9.401   4.208  -2.795  1.00  1.03           H   new
ATOM      0 HD21 LEU A  39      -7.448   1.849  -2.799  1.00  1.00           H   new
ATOM      0 HD22 LEU A  39      -7.674   3.019  -4.120  1.00  1.00           H   new
ATOM      0 HD23 LEU A  39      -6.052   2.746  -3.442  1.00  1.00           H   new
ATOM    420  N   THR A  40      -4.910   5.413   0.130  1.00  0.74           N
ATOM    421  CA  THR A  40      -3.617   4.911   0.685  1.00  0.74           C
ATOM    422  C   THR A  40      -3.670   3.389   0.854  1.00  0.64           C
ATOM    423  O   THR A  40      -4.539   2.733   0.316  1.00  0.69           O
ATOM    424  CB  THR A  40      -3.367   5.567   2.046  1.00  0.79           C
ATOM    425  OG1 THR A  40      -4.355   5.007   2.905  1.00  0.73           O
ATOM    426  CG2 THR A  40      -3.665   7.064   2.010  1.00  0.96           C
ATOM      0  H   THR A  40      -5.652   5.563   0.814  1.00  0.74           H   new
ATOM      0  HA  THR A  40      -2.809   5.162  -0.003  1.00  0.74           H   new
ATOM      0  HB  THR A  40      -2.332   5.411   2.350  1.00  0.79           H   new
ATOM      0  HG1 THR A  40      -5.222   5.427   2.724  1.00  0.73           H   new
ATOM      0 HG21 THR A  40      -3.477   7.496   2.993  1.00  0.96           H   new
ATOM      0 HG22 THR A  40      -3.023   7.545   1.273  1.00  0.96           H   new
ATOM      0 HG23 THR A  40      -4.709   7.221   1.739  1.00  0.96           H   new
ATOM    434  N   ARG A  41      -2.737   2.861   1.598  1.00  0.68           N
ATOM    435  CA  ARG A  41      -2.718   1.384   1.811  1.00  0.68           C
ATOM    436  C   ARG A  41      -3.450   1.026   3.109  1.00  0.62           C
ATOM    437  O   ARG A  41      -3.966  -0.064   3.253  1.00  0.71           O
ATOM    438  CB  ARG A  41      -1.268   0.911   1.899  1.00  0.87           C
ATOM    439  CG  ARG A  41      -1.223  -0.608   1.718  1.00  1.01           C
ATOM    440  CD  ARG A  41       0.234  -1.073   1.748  1.00  1.38           C
ATOM    441  NE  ARG A  41       0.274  -2.513   2.128  1.00  1.87           N
ATOM    442  CZ  ARG A  41       1.130  -2.913   3.029  1.00  2.25           C
ATOM    443  NH1 ARG A  41       2.287  -2.313   3.110  1.00  2.72           N
ATOM    444  NH2 ARG A  41       0.800  -3.898   3.819  1.00  2.74           N
ATOM      0  H   ARG A  41      -1.994   3.381   2.064  1.00  0.68           H   new
ATOM      0  HA  ARG A  41      -3.221   0.895   0.977  1.00  0.68           H   new
ATOM      0  HB2 ARG A  41      -0.667   1.399   1.132  1.00  0.87           H   new
ATOM      0  HB3 ARG A  41      -0.841   1.187   2.863  1.00  0.87           H   new
ATOM      0  HG2 ARG A  41      -1.790  -1.098   2.509  1.00  1.01           H   new
ATOM      0  HG3 ARG A  41      -1.688  -0.888   0.773  1.00  1.01           H   new
ATOM      0  HD2 ARG A  41       0.696  -0.928   0.771  1.00  1.38           H   new
ATOM      0  HD3 ARG A  41       0.805  -0.479   2.462  1.00  1.38           H   new
ATOM      0  HE  ARG A  41      -0.361  -3.180   1.689  1.00  1.87           H   new
ATOM      0 HH11 ARG A  41       2.509  -1.546   2.476  1.00  2.72           H   new
ATOM      0 HH12 ARG A  41       2.969  -2.612   3.808  1.00  2.72           H   new
ATOM      0 HH21 ARG A  41      -0.114  -4.342   3.727  1.00  2.74           H   new
ATOM      0 HH22 ARG A  41       1.456  -4.224   4.529  1.00  2.74           H   new
ATOM    458  N   GLU A  42      -3.482   1.955   4.026  1.00  0.60           N
ATOM    459  CA  GLU A  42      -4.176   1.685   5.319  1.00  0.66           C
ATOM    460  C   GLU A  42      -5.695   1.694   5.117  1.00  0.59           C
ATOM    461  O   GLU A  42      -6.448   1.471   6.044  1.00  0.83           O
ATOM    462  CB  GLU A  42      -3.791   2.765   6.327  1.00  0.81           C
ATOM    463  CG  GLU A  42      -2.470   2.379   6.996  1.00  1.35           C
ATOM    464  CD  GLU A  42      -2.054   3.484   7.971  1.00  1.97           C
ATOM    465  OE1 GLU A  42      -2.930   4.259   8.315  1.00  2.60           O
ATOM    466  OE2 GLU A  42      -0.885   3.489   8.316  1.00  2.50           O
ATOM      0  H   GLU A  42      -3.062   2.881   3.938  1.00  0.60           H   new
ATOM      0  HA  GLU A  42      -3.876   0.705   5.690  1.00  0.66           H   new
ATOM      0  HB2 GLU A  42      -3.691   3.728   5.826  1.00  0.81           H   new
ATOM      0  HB3 GLU A  42      -4.574   2.875   7.077  1.00  0.81           H   new
ATOM      0  HG2 GLU A  42      -2.581   1.433   7.526  1.00  1.35           H   new
ATOM      0  HG3 GLU A  42      -1.696   2.233   6.242  1.00  1.35           H   new
ATOM    473  N   ASP A  43      -6.111   1.948   3.906  1.00  0.43           N
ATOM    474  CA  ASP A  43      -7.577   1.977   3.622  1.00  0.42           C
ATOM    475  C   ASP A  43      -8.026   0.641   3.018  1.00  0.38           C
ATOM    476  O   ASP A  43      -8.956   0.022   3.496  1.00  0.54           O
ATOM    477  CB  ASP A  43      -7.872   3.106   2.636  1.00  0.50           C
ATOM    478  CG  ASP A  43      -7.773   4.449   3.361  1.00  0.69           C
ATOM    479  OD1 ASP A  43      -8.781   4.830   3.935  1.00  1.33           O
ATOM    480  OD2 ASP A  43      -6.697   5.019   3.301  1.00  1.24           O
ATOM      0  H   ASP A  43      -5.506   2.135   3.106  1.00  0.43           H   new
ATOM      0  HA  ASP A  43      -8.120   2.143   4.552  1.00  0.42           H   new
ATOM      0  HB2 ASP A  43      -7.165   3.074   1.807  1.00  0.50           H   new
ATOM      0  HB3 ASP A  43      -8.868   2.982   2.211  1.00  0.50           H   new
ATOM    485  N   VAL A  44      -7.355   0.227   1.978  1.00  0.39           N
ATOM    486  CA  VAL A  44      -7.729  -1.065   1.331  1.00  0.45           C
ATOM    487  C   VAL A  44      -7.381  -2.242   2.249  1.00  0.52           C
ATOM    488  O   VAL A  44      -8.061  -3.248   2.257  1.00  0.58           O
ATOM    489  CB  VAL A  44      -6.965  -1.203   0.014  1.00  0.61           C
ATOM    490  CG1 VAL A  44      -7.366  -2.512  -0.667  1.00  0.74           C
ATOM    491  CG2 VAL A  44      -7.320  -0.030  -0.899  1.00  0.68           C
ATOM      0  H   VAL A  44      -6.571   0.721   1.551  1.00  0.39           H   new
ATOM      0  HA  VAL A  44      -8.803  -1.073   1.143  1.00  0.45           H   new
ATOM      0  HB  VAL A  44      -5.893  -1.205   0.210  1.00  0.61           H   new
ATOM      0 HG11 VAL A  44      -6.823  -2.614  -1.607  1.00  0.74           H   new
ATOM      0 HG12 VAL A  44      -7.123  -3.351  -0.015  1.00  0.74           H   new
ATOM      0 HG13 VAL A  44      -8.438  -2.505  -0.866  1.00  0.74           H   new
ATOM      0 HG21 VAL A  44      -6.777  -0.124  -1.840  1.00  0.68           H   new
ATOM      0 HG22 VAL A  44      -8.392  -0.034  -1.096  1.00  0.68           H   new
ATOM      0 HG23 VAL A  44      -7.044   0.906  -0.413  1.00  0.68           H   new
ATOM    501  N   GLU A  45      -6.327  -2.089   3.004  1.00  0.65           N
ATOM    502  CA  GLU A  45      -5.920  -3.191   3.926  1.00  0.80           C
ATOM    503  C   GLU A  45      -7.088  -3.574   4.841  1.00  0.73           C
ATOM    504  O   GLU A  45      -7.493  -4.718   4.889  1.00  0.78           O
ATOM    505  CB  GLU A  45      -4.739  -2.722   4.773  1.00  1.04           C
ATOM    506  CG  GLU A  45      -4.113  -3.930   5.474  1.00  1.43           C
ATOM    507  CD  GLU A  45      -3.287  -3.448   6.670  1.00  1.92           C
ATOM    508  OE1 GLU A  45      -2.913  -2.287   6.635  1.00  2.42           O
ATOM    509  OE2 GLU A  45      -3.077  -4.267   7.549  1.00  2.46           O
ATOM      0  H   GLU A  45      -5.735  -1.259   3.024  1.00  0.65           H   new
ATOM      0  HA  GLU A  45      -5.633  -4.064   3.339  1.00  0.80           H   new
ATOM      0  HB2 GLU A  45      -3.999  -2.227   4.144  1.00  1.04           H   new
ATOM      0  HB3 GLU A  45      -5.072  -1.991   5.510  1.00  1.04           H   new
ATOM      0  HG2 GLU A  45      -4.892  -4.615   5.808  1.00  1.43           H   new
ATOM      0  HG3 GLU A  45      -3.480  -4.481   4.778  1.00  1.43           H   new
ATOM    516  N   LYS A  46      -7.604  -2.606   5.549  1.00  0.77           N
ATOM    517  CA  LYS A  46      -8.745  -2.898   6.467  1.00  0.87           C
ATOM    518  C   LYS A  46      -9.813  -3.722   5.742  1.00  0.76           C
ATOM    519  O   LYS A  46     -10.489  -4.533   6.343  1.00  1.08           O
ATOM    520  CB  LYS A  46      -9.353  -1.580   6.942  1.00  1.03           C
ATOM    521  CG  LYS A  46      -8.855  -1.280   8.357  1.00  1.50           C
ATOM    522  CD  LYS A  46      -9.361   0.099   8.784  1.00  1.93           C
ATOM    523  CE  LYS A  46     -10.190  -0.045  10.062  1.00  2.63           C
ATOM    524  NZ  LYS A  46      -9.339  -0.534  11.183  1.00  3.12           N
ATOM      0  H   LYS A  46      -7.290  -1.636   5.533  1.00  0.77           H   new
ATOM      0  HA  LYS A  46      -8.381  -3.470   7.321  1.00  0.87           H   new
ATOM      0  HB2 LYS A  46      -9.074  -0.772   6.266  1.00  1.03           H   new
ATOM      0  HB3 LYS A  46     -10.441  -1.643   6.932  1.00  1.03           H   new
ATOM      0  HG2 LYS A  46      -9.211  -2.042   9.050  1.00  1.50           H   new
ATOM      0  HG3 LYS A  46      -7.766  -1.306   8.386  1.00  1.50           H   new
ATOM      0  HD2 LYS A  46      -8.520   0.772   8.955  1.00  1.93           H   new
ATOM      0  HD3 LYS A  46      -9.966   0.540   7.991  1.00  1.93           H   new
ATOM      0  HE2 LYS A  46     -10.633   0.916  10.326  1.00  2.63           H   new
ATOM      0  HE3 LYS A  46     -11.013  -0.739   9.893  1.00  2.63           H   new
ATOM      0  HZ1 LYS A  46      -9.745  -0.223  12.088  1.00  3.12           H   new
ATOM      0  HZ2 LYS A  46      -9.299  -1.573  11.161  1.00  3.12           H   new
ATOM      0  HZ3 LYS A  46      -8.378  -0.148  11.083  1.00  3.12           H   new
ATOM    538  N   HIS A  47      -9.943  -3.494   4.463  1.00  0.58           N
ATOM    539  CA  HIS A  47     -10.964  -4.257   3.686  1.00  0.57           C
ATOM    540  C   HIS A  47     -10.502  -5.702   3.486  1.00  0.65           C
ATOM    541  O   HIS A  47     -11.292  -6.624   3.550  1.00  0.88           O
ATOM    542  CB  HIS A  47     -11.153  -3.592   2.325  1.00  0.55           C
ATOM    543  CG  HIS A  47     -12.505  -4.009   1.742  1.00  0.62           C
ATOM    544  ND1 HIS A  47     -13.617  -3.571   2.122  1.00  0.75           N
ATOM    545  CD2 HIS A  47     -12.793  -4.902   0.725  1.00  0.81           C
ATOM    546  CE1 HIS A  47     -14.569  -4.090   1.458  1.00  0.93           C
ATOM    547  NE2 HIS A  47     -14.136  -4.953   0.541  1.00  0.98           N
ATOM      0  H   HIS A  47      -9.394  -2.821   3.927  1.00  0.58           H   new
ATOM      0  HA  HIS A  47     -11.906  -4.260   4.234  1.00  0.57           H   new
ATOM      0  HB2 HIS A  47     -11.107  -2.508   2.428  1.00  0.55           H   new
ATOM      0  HB3 HIS A  47     -10.348  -3.883   1.650  1.00  0.55           H   new
ATOM      0  HD2 HIS A  47     -12.063  -5.469   0.166  1.00  0.81           H   new
ATOM      0  HE1 HIS A  47     -15.611  -3.857   1.619  1.00  0.93           H   new
ATOM      0  HE2 HIS A  47     -14.674  -5.507  -0.125  1.00  0.98           H   new
ATOM    555  N   LEU A  48      -9.230  -5.870   3.249  1.00  0.65           N
ATOM    556  CA  LEU A  48      -8.699  -7.248   3.041  1.00  0.83           C
ATOM    557  C   LEU A  48      -8.801  -8.058   4.337  1.00  1.11           C
ATOM    558  O   LEU A  48      -8.327  -9.174   4.413  1.00  1.50           O
ATOM    559  CB  LEU A  48      -7.237  -7.161   2.609  1.00  0.75           C
ATOM    560  CG  LEU A  48      -7.172  -7.020   1.086  1.00  0.80           C
ATOM    561  CD1 LEU A  48      -5.885  -6.290   0.703  1.00  0.94           C
ATOM    562  CD2 LEU A  48      -7.171  -8.412   0.451  1.00  1.05           C
ATOM      0  H   LEU A  48      -8.540  -5.121   3.191  1.00  0.65           H   new
ATOM      0  HA  LEU A  48      -9.287  -7.745   2.269  1.00  0.83           H   new
ATOM      0  HB2 LEU A  48      -6.754  -6.308   3.086  1.00  0.75           H   new
ATOM      0  HB3 LEU A  48      -6.697  -8.053   2.927  1.00  0.75           H   new
ATOM      0  HG  LEU A  48      -8.034  -6.455   0.731  1.00  0.80           H   new
ATOM      0 HD11 LEU A  48      -5.834  -6.187  -0.381  1.00  0.94           H   new
ATOM      0 HD12 LEU A  48      -5.877  -5.301   1.162  1.00  0.94           H   new
ATOM      0 HD13 LEU A  48      -5.025  -6.860   1.054  1.00  0.94           H   new
ATOM      0 HD21 LEU A  48      -7.125  -8.317  -0.634  1.00  1.05           H   new
ATOM      0 HD22 LEU A  48      -6.305  -8.972   0.803  1.00  1.05           H   new
ATOM      0 HD23 LEU A  48      -8.083  -8.940   0.730  1.00  1.05           H   new
TER     574      LEU A  48
END