HEADER    ALLERGEN                                24-APR-98   1BBG              
TITLE     RAGWEED POLLEN ALLERGEN FROM AMBROSIA TRIFIDA V, NMR, MINIMIZED       
TITLE    2 AVERAGE STRUCTURE                                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: POLLEN ALLERGEN 5;                                         
COMPND   3 CHAIN: A                                                             
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: AMBROSIA TRIFIDA;                               
SOURCE   3 ORGANISM_COMMON: GIANT RAGWEED;                                      
SOURCE   4 ORGANISM_TAXID: 4214;                                                
SOURCE   5 OTHER_DETAILS: POLLEN                                                
KEYWDS    PROTEIN ALLERGEN, SMALL HIGHLY DISULFIDE BONDED, ALLERGEN             
EXPDTA    SOLUTION NMR                                                          
AUTHOR    G.L.WARREN,C.J.TUNER,G.A.PETSKO,A.T.BRUNGER                           
REVDAT   3   16-FEB-22 1BBG    1       REMARK                                   
REVDAT   2   24-FEB-09 1BBG    1       VERSN                                    
REVDAT   1   17-JUN-98 1BBG    0                                                
JRNL        AUTH   G.L.WARREN,C.J.TURNER,G.A.PETSKO,A.T.BRUNGER                 
JRNL        TITL   A HIGHLY PRECISE SOLUTION 1H NMR STRUCTURE OF RAGWEED        
JRNL        TITL 2 ALLERGEN AMB. T. V                                           
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   W.J.METZLER,K.VALENTINE,M.ROEBBER,M.S.FRIEDRICHS,D.G.MARSH,  
REMARK   1  AUTH 2 L.MUELLER                                                    
REMARK   1  TITL   DETERMINATION OF THE THREE-DIMENSIONAL SOLUTION STRUCTURE OF 
REMARK   1  TITL 2 RAGWEED ALLERGEN AMB T V BY NUCLEAR MAGNETIC RESONANCE       
REMARK   1  TITL 3 SPECTROSCOPY                                                 
REMARK   1  REF    BIOCHEMISTRY                  V.  31  5117 1992              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   L.GOODFRIEND,A.M.CHOUDHURY,D.G.KLAPPER,K.M.COULTER,G.DORVAL, 
REMARK   1  AUTH 2 J.DEL CARPIO,C.K.OSTERLAND                                   
REMARK   1  TITL   RA5G, A HOMOLOGUE OF RA5 IN GIANT RAGWEED POLLEN: ISOLATION, 
REMARK   1  TITL 2 HLA-DR-ASSOCIATED ACTIVITY AND AMINO ACID SEQUENCE           
REMARK   1  REF    MOL.IMMUNOL.                  V.  22   899 1985              
REMARK   1  REFN                   ISSN 0161-5890                               
REMARK   1 REFERENCE 3                                                          
REMARK   1  AUTH   D.A.VIDUSEK,M.F.ROBERTS,L.GOODFRIEND                         
REMARK   1  TITL   500-MHZ 1H NMR STUDIES OF RAGWEED ALLERGEN RA5               
REMARK   1  REF    BIOCHEMISTRY                  V.  24  2747 1985              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 0.3                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE              
REMARK   3                 -KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,RICE,  
REMARK   3                 SIMONSON,WARREN                                      
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE    
REMARK   3  MANUSCRIPT SUBMITTED TO JMB ABOVE.                                  
REMARK   4                                                                      
REMARK   4 1BBG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 100 THE DEPOSITION ID IS D_1000171559.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 293                                
REMARK 210  PH                             : 4.0                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NOESY; DQFCOSY; PCOSY; PECOSY;     
REMARK 210                                   TOCSY; 3DNOESY-TOCSY; 3DTOCSY-     
REMARK 210                                   NOESY                              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 501.9 MHZ; 591.1 MHZ               
REMARK 210  SPECTROMETER MODEL             : HOME BUILT                         
REMARK 210  SPECTROMETER MANUFACTURER      : HOME-BUILT                         
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : MSI FELIX FELIX, NMRCOMPASS        
REMARK 210   METHOD USED                   : ITERATIVE SIMULATED ANNEALING      
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 30                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : BONDS RMS < 0.01, ANGLE RMS <      
REMARK 210                                   1.0, IMPROPER RMS < 1.0, 0 NOE     
REMARK 210                                   VIOL > 0.5, 0 DIHEDRAL VIOL > 5.0  
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: THIS IS A MINIMIZED AVERAGE STRUCTURE. THE STRUCTURE WAS     
REMARK 210  DETERMINING USING HOMONUCLEAR 2- AND 3-D NMR SPECTROSCOPY           
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 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   HD3  LYS A    13     SG   CYS A    18              1.04            
REMARK 500   O    CYS A    35     HB2  CYS A    39              1.04            
REMARK 500   HE3  LYS A    13     H    CYS A    18              1.16            
REMARK 500   HB2  SER A    31    HG13  ILE A    34              1.21            
REMARK 500  HG23  ILE A    22     HD2  LYS A    24              1.21            
REMARK 500   HZ1  LYS A    13     HB2  CYS A    18              1.25            
REMARK 500  HG22  THR A     9    HG21  VAL A    14              1.29            
REMARK 500  HG13  VAL A    27     HE1  TYR A    29              1.31            
REMARK 500  HG21  ILE A    22     H    LYS A    24              1.31            
REMARK 500   HD2  LYS A    13     C    TYR A    17              1.48            
REMARK 500   O    SER A    31     H    ILE A    34              1.49            
REMARK 500   CB   TYR A    29    HG23  ILE A    34              1.52            
REMARK 500   HE3  LYS A    13     N    CYS A    18              1.53            
REMARK 500   HD2  LYS A    13     O    TYR A    17              1.53            
REMARK 500   HB3  LYS A    16     O    TYR A    29              1.54            
REMARK 500   CG   TYR A    29    HG23  ILE A    34              1.58            
REMARK 500   O    CYS A    35     CB   CYS A    39              1.71            
REMARK 500   CD   LYS A    13     SG   CYS A    18              1.73            
REMARK 500   O    LYS A    37     OG1  THR A    40              1.96            
REMARK 500   O    SER A    31     N    ILE A    34              2.09            
REMARK 500   O    CYS A    35     SG   CYS A    39              2.16            
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    THR A   9       23.74   -155.48                                   
REMARK 500    LYS A  16     -132.41   -109.62                                   
REMARK 500    SER A  20      119.13   -165.72                                   
REMARK 500    ILE A  22       10.51   -165.43                                   
REMARK 500    CYS A  26       62.20     32.42                                   
REMARK 500    LYS A  32      -38.20    -37.66                                   
REMARK 500    CYS A  35      -72.98    -62.52                                   
REMARK 500    LYS A  37      -80.74    -59.05                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2BBG   RELATED DB: PDB                                   
DBREF  1BBG A    1    40  UNP    P10414   MPAT5_AMBTR     34     73             
SEQRES   1 A   40  ASP ASP GLY LEU CYS TYR GLU GLY THR ASN CYS GLY LYS          
SEQRES   2 A   40  VAL GLY LYS TYR CYS CYS SER PRO ILE GLY LYS TYR CYS          
SEQRES   3 A   40  VAL CYS TYR ASP SER LYS ALA ILE CYS ASN LYS ASN CYS          
SEQRES   4 A   40  THR                                                          
HELIX    1   1 LYS A   32  ASN A   36  1                                   5    
SHEET    1   A 2 TYR A  17  CYS A  19  0                                        
SHEET    2   A 2 VAL A  27  TYR A  29 -1  N  TYR A  29   O  TYR A  17           
SSBOND   1 CYS A    5    CYS A   35                          1555   1555  2.02  
SSBOND   2 CYS A   11    CYS A   26                          1555   1555  2.02  
SSBOND   3 CYS A   18    CYS A   28                          1555   1555  2.02  
SSBOND   4 CYS A   19    CYS A   39                          1555   1555  2.02  
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                         
ATOM      1  N   ASP A   1      10.089   2.930   7.129  1.00  2.36           N  
ATOM      2  CA  ASP A   1       9.141   2.853   5.980  1.00  2.37           C  
ATOM      3  C   ASP A   1       9.885   2.446   4.705  1.00  1.93           C  
ATOM      4  O   ASP A   1       9.949   3.191   3.748  1.00  2.52           O  
ATOM      5  CB  ASP A   1       8.573   4.264   5.839  1.00  3.18           C  
ATOM      6  CG  ASP A   1       7.114   4.277   6.297  1.00  3.91           C  
ATOM      7  OD1 ASP A   1       6.886   4.480   7.479  1.00  4.44           O  
ATOM      8  OD2 ASP A   1       6.248   4.085   5.459  1.00  4.39           O  
ATOM      9  H1  ASP A   1      10.590   2.025   7.227  1.00  2.79           H  
ATOM     10  H2  ASP A   1      10.778   3.692   6.958  1.00  2.40           H  
ATOM     11  H3  ASP A   1       9.562   3.129   8.002  1.00  2.69           H  
ATOM     12  HA  ASP A   1       8.346   2.155   6.193  1.00  2.73           H  
ATOM     13  HB2 ASP A   1       9.149   4.946   6.448  1.00  3.48           H  
ATOM     14  HB3 ASP A   1       8.627   4.569   4.806  1.00  3.53           H  
ATOM     15  N   ASP A   2      10.451   1.271   4.689  1.00  1.37           N  
ATOM     16  CA  ASP A   2      11.196   0.818   3.478  1.00  1.35           C  
ATOM     17  C   ASP A   2      11.246  -0.713   3.432  1.00  0.93           C  
ATOM     18  O   ASP A   2      10.697  -1.387   4.281  1.00  0.99           O  
ATOM     19  CB  ASP A   2      12.611   1.393   3.662  1.00  1.84           C  
ATOM     20  CG  ASP A   2      12.609   2.879   3.299  1.00  2.36           C  
ATOM     21  OD1 ASP A   2      12.085   3.658   4.078  1.00  2.72           O  
ATOM     22  OD2 ASP A   2      13.134   3.213   2.250  1.00  2.83           O  
ATOM     23  H   ASP A   2      10.393   0.690   5.473  1.00  1.54           H  
ATOM     24  HA  ASP A   2      10.734   1.215   2.575  1.00  1.90           H  
ATOM     25  HB2 ASP A   2      12.920   1.276   4.700  1.00  1.87           H  
ATOM     26  HB3 ASP A   2      13.308   0.867   3.022  1.00  2.27           H  
ATOM     27  N   GLY A   3      11.906  -1.266   2.450  1.00  0.78           N  
ATOM     28  CA  GLY A   3      11.997  -2.751   2.356  1.00  0.65           C  
ATOM     29  C   GLY A   3      12.507  -3.171   0.971  1.00  0.49           C  
ATOM     30  O   GLY A   3      13.133  -2.403   0.268  1.00  0.49           O  
ATOM     31  H   GLY A   3      12.348  -0.705   1.779  1.00  1.00           H  
ATOM     32  HA2 GLY A   3      12.678  -3.107   3.116  1.00  0.86           H  
ATOM     33  HA3 GLY A   3      11.021  -3.179   2.527  1.00  0.90           H  
ATOM     34  N   LEU A   4      12.249  -4.393   0.585  1.00  0.39           N  
ATOM     35  CA  LEU A   4      12.718  -4.889  -0.740  1.00  0.29           C  
ATOM     36  C   LEU A   4      11.533  -5.491  -1.515  1.00  0.28           C  
ATOM     37  O   LEU A   4      10.421  -5.505  -1.027  1.00  0.31           O  
ATOM     38  CB  LEU A   4      13.751  -5.965  -0.414  1.00  0.34           C  
ATOM     39  CG  LEU A   4      14.605  -5.520   0.778  1.00  0.40           C  
ATOM     40  CD1 LEU A   4      15.321  -6.735   1.373  1.00  0.50           C  
ATOM     41  CD2 LEU A   4      15.651  -4.502   0.314  1.00  0.37           C  
ATOM     42  H   LEU A   4      11.750  -4.996   1.174  1.00  0.45           H  
ATOM     43  HA  LEU A   4      13.177  -4.088  -1.297  1.00  0.31           H  
ATOM     44  HB2 LEU A   4      13.244  -6.887  -0.171  1.00  0.43           H  
ATOM     45  HB3 LEU A   4      14.385  -6.115  -1.272  1.00  0.35           H  
ATOM     46  HG  LEU A   4      13.970  -5.072   1.529  1.00  0.46           H  
ATOM     47 HD11 LEU A   4      15.139  -7.600   0.752  1.00  1.12           H  
ATOM     48 HD12 LEU A   4      16.382  -6.540   1.418  1.00  1.17           H  
ATOM     49 HD13 LEU A   4      14.945  -6.921   2.369  1.00  1.14           H  
ATOM     50 HD21 LEU A   4      15.872  -4.661  -0.731  1.00  1.20           H  
ATOM     51 HD22 LEU A   4      15.268  -3.501   0.453  1.00  1.04           H  
ATOM     52 HD23 LEU A   4      16.554  -4.624   0.894  1.00  0.97           H  
ATOM     53  N   CYS A   5      11.745  -5.991  -2.711  1.00  0.33           N  
ATOM     54  CA  CYS A   5      10.587  -6.583  -3.466  1.00  0.40           C  
ATOM     55  C   CYS A   5      11.018  -7.842  -4.216  1.00  0.41           C  
ATOM     56  O   CYS A   5      12.161  -8.004  -4.595  1.00  0.47           O  
ATOM     57  CB  CYS A   5      10.124  -5.504  -4.458  1.00  0.48           C  
ATOM     58  SG  CYS A   5       8.494  -5.947  -5.119  1.00  0.61           S  
ATOM     59  H   CYS A   5      12.655  -5.987  -3.106  1.00  0.36           H  
ATOM     60  HA  CYS A   5       9.777  -6.821  -2.789  1.00  0.42           H  
ATOM     61  HB2 CYS A   5      10.059  -4.555  -3.954  1.00  0.47           H  
ATOM     62  HB3 CYS A   5      10.830  -5.430  -5.274  1.00  0.51           H  
ATOM     63  N   TYR A   6      10.087  -8.726  -4.435  1.00  0.37           N  
ATOM     64  CA  TYR A   6      10.388  -9.989  -5.169  1.00  0.40           C  
ATOM     65  C   TYR A   6       9.287 -10.214  -6.200  1.00  0.34           C  
ATOM     66  O   TYR A   6       8.262  -9.560  -6.159  1.00  0.30           O  
ATOM     67  CB  TYR A   6      10.425 -11.103  -4.105  1.00  0.43           C  
ATOM     68  CG  TYR A   6       9.041 -11.456  -3.625  1.00  0.40           C  
ATOM     69  CD1 TYR A   6       8.271 -12.372  -4.344  1.00  0.41           C  
ATOM     70  CD2 TYR A   6       8.540 -10.889  -2.453  1.00  0.43           C  
ATOM     71  CE1 TYR A   6       6.994 -12.720  -3.894  1.00  0.43           C  
ATOM     72  CE2 TYR A   6       7.260 -11.234  -1.998  1.00  0.46           C  
ATOM     73  CZ  TYR A   6       6.487 -12.150  -2.721  1.00  0.45           C  
ATOM     74  OH  TYR A   6       5.227 -12.493  -2.275  1.00  0.51           O  
ATOM     75  H   TYR A   6       9.168  -8.542  -4.131  1.00  0.33           H  
ATOM     76  HA  TYR A   6      11.347  -9.918  -5.653  1.00  0.45           H  
ATOM     77  HB2 TYR A   6      10.875 -11.987  -4.525  1.00  0.45           H  
ATOM     78  HB3 TYR A   6      11.016 -10.770  -3.269  1.00  0.48           H  
ATOM     79  HD1 TYR A   6       8.665 -12.811  -5.245  1.00  0.43           H  
ATOM     80  HD2 TYR A   6       9.144 -10.188  -1.898  1.00  0.46           H  
ATOM     81  HE1 TYR A   6       6.402 -13.431  -4.451  1.00  0.46           H  
ATOM     82  HE2 TYR A   6       6.869 -10.797  -1.091  1.00  0.51           H  
ATOM     83  HH  TYR A   6       5.221 -12.419  -1.318  1.00  0.92           H  
ATOM     84  N   GLU A   7       9.475 -11.089  -7.145  1.00  0.35           N  
ATOM     85  CA  GLU A   7       8.402 -11.258  -8.162  1.00  0.30           C  
ATOM     86  C   GLU A   7       7.896 -12.694  -8.191  1.00  0.29           C  
ATOM     87  O   GLU A   7       8.638 -13.641  -8.020  1.00  0.34           O  
ATOM     88  CB  GLU A   7       9.068 -10.909  -9.492  1.00  0.34           C  
ATOM     89  CG  GLU A   7       9.884 -12.078 -10.012  1.00  0.39           C  
ATOM     90  CD  GLU A   7      10.849 -11.588 -11.093  1.00  0.46           C  
ATOM     91  OE1 GLU A   7      11.729 -10.809 -10.766  1.00  1.06           O  
ATOM     92  OE2 GLU A   7      10.691 -12.000 -12.230  1.00  1.25           O  
ATOM     93  H   GLU A   7      10.317 -11.589  -7.209  1.00  0.39           H  
ATOM     94  HA  GLU A   7       7.583 -10.583  -7.969  1.00  0.26           H  
ATOM     95  HB2 GLU A   7       8.316 -10.686 -10.216  1.00  0.32           H  
ATOM     96  HB3 GLU A   7       9.714 -10.056  -9.355  1.00  0.37           H  
ATOM     97  HG2 GLU A   7      10.441 -12.549  -9.210  1.00  0.41           H  
ATOM     98  HG3 GLU A   7       9.191 -12.778 -10.449  1.00  0.37           H  
ATOM     99  N   GLY A   8       6.621 -12.849  -8.419  1.00  0.25           N  
ATOM    100  CA  GLY A   8       6.030 -14.210  -8.476  1.00  0.26           C  
ATOM    101  C   GLY A   8       4.544 -14.174  -8.100  1.00  0.24           C  
ATOM    102  O   GLY A   8       3.748 -13.520  -8.743  1.00  0.23           O  
ATOM    103  H   GLY A   8       6.054 -12.061  -8.566  1.00  0.22           H  
ATOM    104  HA2 GLY A   8       6.132 -14.577  -9.482  1.00  0.28           H  
ATOM    105  HA3 GLY A   8       6.559 -14.867  -7.797  1.00  0.30           H  
ATOM    106  N   THR A   9       4.159 -14.901  -7.082  1.00  0.28           N  
ATOM    107  CA  THR A   9       2.727 -14.940  -6.691  1.00  0.30           C  
ATOM    108  C   THR A   9       2.569 -15.312  -5.200  1.00  0.34           C  
ATOM    109  O   THR A   9       1.556 -15.856  -4.805  1.00  0.40           O  
ATOM    110  CB  THR A   9       2.174 -16.072  -7.537  1.00  0.35           C  
ATOM    111  OG1 THR A   9       2.168 -15.685  -8.904  1.00  0.34           O  
ATOM    112  CG2 THR A   9       0.750 -16.426  -7.091  1.00  0.40           C  
ATOM    113  H   THR A   9       4.805 -15.439  -6.594  1.00  0.30           H  
ATOM    114  HA  THR A   9       2.232 -14.022  -6.948  1.00  0.29           H  
ATOM    115  HB  THR A   9       2.812 -16.927  -7.404  1.00  0.38           H  
ATOM    116  HG1 THR A   9       2.660 -16.342  -9.401  1.00  0.88           H  
ATOM    117 HG21 THR A   9       0.629 -16.194  -6.043  1.00  1.09           H  
ATOM    118 HG22 THR A   9       0.038 -15.857  -7.671  1.00  1.14           H  
ATOM    119 HG23 THR A   9       0.577 -17.481  -7.247  1.00  1.06           H  
ATOM    120  N   ASN A  10       3.567 -15.086  -4.376  1.00  0.34           N  
ATOM    121  CA  ASN A  10       3.450 -15.506  -2.936  1.00  0.40           C  
ATOM    122  C   ASN A  10       2.524 -14.607  -2.127  1.00  0.36           C  
ATOM    123  O   ASN A  10       2.185 -14.904  -0.998  1.00  0.41           O  
ATOM    124  CB  ASN A  10       4.871 -15.449  -2.398  1.00  0.42           C  
ATOM    125  CG  ASN A  10       4.926 -16.117  -1.015  1.00  0.50           C  
ATOM    126  OD1 ASN A  10       4.909 -17.328  -0.922  1.00  0.58           O  
ATOM    127  ND2 ASN A  10       4.974 -15.385   0.075  1.00  0.48           N  
ATOM    128  H   ASN A  10       4.407 -14.685  -4.704  1.00  0.32           H  
ATOM    129  HA  ASN A  10       3.089 -16.510  -2.887  1.00  0.47           H  
ATOM    130  HB2 ASN A  10       5.514 -15.982  -3.084  1.00  0.46           H  
ATOM    131  HB3 ASN A  10       5.193 -14.422  -2.326  1.00  0.38           H  
ATOM    132 HD21 ASN A  10       4.972 -14.388   0.014  1.00  0.43           H  
ATOM    133 HD22 ASN A  10       5.012 -15.837   0.964  1.00  0.53           H  
ATOM    134  N   CYS A  11       2.091 -13.542  -2.693  1.00  0.32           N  
ATOM    135  CA  CYS A  11       1.153 -12.641  -1.962  1.00  0.35           C  
ATOM    136  C   CYS A  11      -0.083 -12.440  -2.786  1.00  0.43           C  
ATOM    137  O   CYS A  11      -0.791 -11.461  -2.662  1.00  0.50           O  
ATOM    138  CB  CYS A  11       1.910 -11.335  -1.738  1.00  0.32           C  
ATOM    139  SG  CYS A  11       3.063 -11.548  -0.360  1.00  0.32           S  
ATOM    140  H   CYS A  11       2.361 -13.342  -3.612  1.00  0.29           H  
ATOM    141  HA  CYS A  11       0.867 -13.081  -1.024  1.00  0.39           H  
ATOM    142  HB2 CYS A  11       2.460 -11.092  -2.637  1.00  0.31           H  
ATOM    143  HB3 CYS A  11       1.214 -10.538  -1.506  1.00  0.39           H  
ATOM    144  N   GLY A  12      -0.357 -13.382  -3.619  1.00  0.45           N  
ATOM    145  CA  GLY A  12      -1.566 -13.269  -4.445  1.00  0.55           C  
ATOM    146  C   GLY A  12      -1.328 -12.257  -5.559  1.00  0.50           C  
ATOM    147  O   GLY A  12      -2.238 -11.859  -6.259  1.00  0.61           O  
ATOM    148  H   GLY A  12       0.236 -14.168  -3.691  1.00  0.43           H  
ATOM    149  HA2 GLY A  12      -1.813 -14.237  -4.860  1.00  0.59           H  
ATOM    150  HA3 GLY A  12      -2.367 -12.929  -3.809  1.00  0.63           H  
ATOM    151  N   LYS A  13      -0.108 -11.831  -5.722  1.00  0.39           N  
ATOM    152  CA  LYS A  13       0.194 -10.839  -6.779  1.00  0.40           C  
ATOM    153  C   LYS A  13       0.513 -11.550  -8.074  1.00  0.31           C  
ATOM    154  O   LYS A  13       1.558 -11.384  -8.668  1.00  0.27           O  
ATOM    155  CB  LYS A  13       1.386 -10.073  -6.273  1.00  0.43           C  
ATOM    156  CG  LYS A  13       2.659 -10.900  -6.445  1.00  0.40           C  
ATOM    157  CD  LYS A  13       3.765 -10.325  -5.565  1.00  0.53           C  
ATOM    158  CE  LYS A  13       5.115 -10.498  -6.265  1.00  1.28           C  
ATOM    159  NZ  LYS A  13       5.814 -11.562  -5.492  1.00  2.01           N  
ATOM    160  H   LYS A  13       0.600 -12.150  -5.139  1.00  0.33           H  
ATOM    161  HA  LYS A  13      -0.627 -10.179  -6.905  1.00  0.52           H  
ATOM    162  HB2 LYS A  13       1.478  -9.141  -6.811  1.00  0.52           H  
ATOM    163  HB3 LYS A  13       1.221  -9.880  -5.243  1.00  0.48           H  
ATOM    164  HG2 LYS A  13       2.471 -11.918  -6.160  1.00  0.47           H  
ATOM    165  HG3 LYS A  13       2.967 -10.865  -7.477  1.00  0.50           H  
ATOM    166  HD2 LYS A  13       3.577  -9.276  -5.391  1.00  0.78           H  
ATOM    167  HD3 LYS A  13       3.779 -10.851  -4.623  1.00  0.59           H  
ATOM    168  HE2 LYS A  13       4.968 -10.809  -7.290  1.00  1.88           H  
ATOM    169  HE3 LYS A  13       5.680  -9.581  -6.226  1.00  1.75           H  
ATOM    170  HZ1 LYS A  13       5.600 -11.454  -4.480  1.00  2.47           H  
ATOM    171  HZ2 LYS A  13       5.489 -12.496  -5.814  1.00  2.39           H  
ATOM    172  HZ3 LYS A  13       6.841 -11.480  -5.641  1.00  2.55           H  
ATOM    173  N   VAL A  14      -0.410 -12.337  -8.505  1.00  0.35           N  
ATOM    174  CA  VAL A  14      -0.235 -13.085  -9.784  1.00  0.33           C  
ATOM    175  C   VAL A  14      -0.209 -12.081 -10.942  1.00  0.30           C  
ATOM    176  O   VAL A  14      -1.204 -11.454 -11.247  1.00  0.35           O  
ATOM    177  CB  VAL A  14      -1.463 -13.999  -9.879  1.00  0.44           C  
ATOM    178  CG1 VAL A  14      -1.619 -14.514 -11.315  1.00  0.47           C  
ATOM    179  CG2 VAL A  14      -1.309 -15.193  -8.925  1.00  0.49           C  
ATOM    180  H   VAL A  14      -1.235 -12.422  -7.980  1.00  0.42           H  
ATOM    181  HA  VAL A  14       0.670 -13.666  -9.768  1.00  0.31           H  
ATOM    182  HB  VAL A  14      -2.342 -13.436  -9.604  1.00  0.49           H  
ATOM    183 HG11 VAL A  14      -1.424 -13.711 -12.011  1.00  1.03           H  
ATOM    184 HG12 VAL A  14      -0.918 -15.319 -11.488  1.00  1.14           H  
ATOM    185 HG13 VAL A  14      -2.626 -14.878 -11.459  1.00  1.17           H  
ATOM    186 HG21 VAL A  14      -0.733 -14.897  -8.061  1.00  1.10           H  
ATOM    187 HG22 VAL A  14      -2.287 -15.525  -8.607  1.00  1.05           H  
ATOM    188 HG23 VAL A  14      -0.805 -16.002  -9.435  1.00  1.08           H  
ATOM    189  N   GLY A  15       0.917 -11.908 -11.585  1.00  0.27           N  
ATOM    190  CA  GLY A  15       0.977 -10.925 -12.708  1.00  0.30           C  
ATOM    191  C   GLY A  15       1.630  -9.627 -12.215  1.00  0.28           C  
ATOM    192  O   GLY A  15       2.242  -8.907 -12.980  1.00  0.32           O  
ATOM    193  H   GLY A  15       1.722 -12.417 -11.328  1.00  0.27           H  
ATOM    194  HA2 GLY A  15       1.560 -11.338 -13.524  1.00  0.33           H  
ATOM    195  HA3 GLY A  15      -0.024 -10.714 -13.056  1.00  0.34           H  
ATOM    196  N   LYS A  16       1.532  -9.328 -10.941  1.00  0.24           N  
ATOM    197  CA  LYS A  16       2.182  -8.086 -10.421  1.00  0.24           C  
ATOM    198  C   LYS A  16       3.389  -8.482  -9.540  1.00  0.18           C  
ATOM    199  O   LYS A  16       4.187  -9.303  -9.944  1.00  0.18           O  
ATOM    200  CB  LYS A  16       1.104  -7.331  -9.647  1.00  0.28           C  
ATOM    201  CG  LYS A  16      -0.043  -6.944 -10.591  1.00  0.36           C  
ATOM    202  CD  LYS A  16      -1.081  -6.118  -9.823  1.00  0.38           C  
ATOM    203  CE  LYS A  16      -1.763  -7.003  -8.777  1.00  0.59           C  
ATOM    204  NZ  LYS A  16      -2.937  -6.213  -8.312  1.00  1.39           N  
ATOM    205  H   LYS A  16       1.055  -9.935 -10.323  1.00  0.23           H  
ATOM    206  HA  LYS A  16       2.511  -7.477 -11.239  1.00  0.28           H  
ATOM    207  HB2 LYS A  16       0.727  -7.947  -8.853  1.00  0.27           H  
ATOM    208  HB3 LYS A  16       1.537  -6.432  -9.247  1.00  0.30           H  
ATOM    209  HG2 LYS A  16       0.348  -6.355 -11.410  1.00  0.39           H  
ATOM    210  HG3 LYS A  16      -0.513  -7.834 -10.980  1.00  0.39           H  
ATOM    211  HD2 LYS A  16      -0.592  -5.288  -9.331  1.00  0.48           H  
ATOM    212  HD3 LYS A  16      -1.824  -5.740 -10.511  1.00  0.52           H  
ATOM    213  HE2 LYS A  16      -2.085  -7.932  -9.226  1.00  0.97           H  
ATOM    214  HE3 LYS A  16      -1.095  -7.193  -7.951  1.00  1.09           H  
ATOM    215  HZ1 LYS A  16      -2.660  -5.220  -8.186  1.00  1.97           H  
ATOM    216  HZ2 LYS A  16      -3.697  -6.272  -9.019  1.00  1.86           H  
ATOM    217  HZ3 LYS A  16      -3.275  -6.598  -7.405  1.00  1.88           H  
ATOM    218  N   TYR A  17       3.556  -7.933  -8.355  1.00  0.16           N  
ATOM    219  CA  TYR A  17       4.730  -8.337  -7.532  1.00  0.16           C  
ATOM    220  C   TYR A  17       4.389  -8.219  -6.031  1.00  0.16           C  
ATOM    221  O   TYR A  17       3.301  -7.795  -5.682  1.00  0.16           O  
ATOM    222  CB  TYR A  17       5.828  -7.377  -7.945  1.00  0.21           C  
ATOM    223  CG  TYR A  17       5.888  -7.325  -9.452  1.00  0.23           C  
ATOM    224  CD1 TYR A  17       4.972  -6.572 -10.196  1.00  0.27           C  
ATOM    225  CD2 TYR A  17       6.864  -8.067 -10.103  1.00  0.25           C  
ATOM    226  CE1 TYR A  17       5.047  -6.572 -11.596  1.00  0.32           C  
ATOM    227  CE2 TYR A  17       6.947  -8.068 -11.489  1.00  0.29           C  
ATOM    228  CZ  TYR A  17       6.037  -7.321 -12.243  1.00  0.32           C  
ATOM    229  OH  TYR A  17       6.113  -7.324 -13.621  1.00  0.38           O  
ATOM    230  H   TYR A  17       2.927  -7.270  -8.003  1.00  0.17           H  
ATOM    231  HA  TYR A  17       5.029  -9.343  -7.784  1.00  0.16           H  
ATOM    232  HB2 TYR A  17       5.641  -6.392  -7.539  1.00  0.24           H  
ATOM    233  HB3 TYR A  17       6.761  -7.763  -7.579  1.00  0.25           H  
ATOM    234  HD1 TYR A  17       4.217  -5.989  -9.697  1.00  0.27           H  
ATOM    235  HD2 TYR A  17       7.560  -8.637  -9.528  1.00  0.25           H  
ATOM    236  HE1 TYR A  17       4.341  -5.999 -12.176  1.00  0.37           H  
ATOM    237  HE2 TYR A  17       7.713  -8.650 -11.975  1.00  0.30           H  
ATOM    238  HH  TYR A  17       5.301  -7.707 -13.963  1.00  1.01           H  
ATOM    239  N   CYS A  18       5.285  -8.588  -5.129  1.00  0.20           N  
ATOM    240  CA  CYS A  18       4.942  -8.487  -3.681  1.00  0.23           C  
ATOM    241  C   CYS A  18       6.122  -7.924  -2.888  1.00  0.27           C  
ATOM    242  O   CYS A  18       7.247  -7.943  -3.333  1.00  0.29           O  
ATOM    243  CB  CYS A  18       4.633  -9.928  -3.256  1.00  0.29           C  
ATOM    244  SG  CYS A  18       3.065 -10.435  -3.990  1.00  0.30           S  
ATOM    245  H   CYS A  18       6.170  -8.931  -5.395  1.00  0.21           H  
ATOM    246  HA  CYS A  18       4.069  -7.866  -3.543  1.00  0.21           H  
ATOM    247  HB2 CYS A  18       5.422 -10.589  -3.592  1.00  0.28           H  
ATOM    248  HB3 CYS A  18       4.551  -9.982  -2.180  1.00  0.35           H  
ATOM    249  N   CYS A  19       5.863  -7.402  -1.723  1.00  0.30           N  
ATOM    250  CA  CYS A  19       6.956  -6.816  -0.906  1.00  0.34           C  
ATOM    251  C   CYS A  19       6.823  -7.203   0.581  1.00  0.38           C  
ATOM    252  O   CYS A  19       5.825  -6.914   1.224  1.00  0.51           O  
ATOM    253  CB  CYS A  19       6.797  -5.307  -1.109  1.00  0.35           C  
ATOM    254  SG  CYS A  19       5.042  -4.882  -1.062  1.00  0.35           S  
ATOM    255  H   CYS A  19       4.945  -7.380  -1.394  1.00  0.29           H  
ATOM    256  HA  CYS A  19       7.904  -7.131  -1.297  1.00  0.36           H  
ATOM    257  HB2 CYS A  19       7.317  -4.765  -0.327  1.00  0.40           H  
ATOM    258  HB3 CYS A  19       7.205  -5.032  -2.069  1.00  0.35           H  
ATOM    259  N   SER A  20       7.836  -7.848   1.126  1.00  0.29           N  
ATOM    260  CA  SER A  20       7.821  -8.245   2.574  1.00  0.33           C  
ATOM    261  C   SER A  20       9.242  -8.641   2.987  1.00  0.29           C  
ATOM    262  O   SER A  20       9.811  -9.559   2.430  1.00  0.35           O  
ATOM    263  CB  SER A  20       6.856  -9.440   2.697  1.00  0.44           C  
ATOM    264  OG  SER A  20       7.028 -10.296   1.576  1.00  0.58           O  
ATOM    265  H   SER A  20       8.634  -8.052   0.580  1.00  0.24           H  
ATOM    266  HA  SER A  20       7.478  -7.415   3.181  1.00  0.48           H  
ATOM    267  HB2 SER A  20       7.070  -9.998   3.603  1.00  0.40           H  
ATOM    268  HB3 SER A  20       5.834  -9.080   2.739  1.00  0.62           H  
ATOM    269  HG  SER A  20       7.499 -11.080   1.870  1.00  1.13           H  
ATOM    270  N   PRO A  21       9.779  -7.929   3.937  1.00  0.37           N  
ATOM    271  CA  PRO A  21      11.158  -8.212   4.400  1.00  0.54           C  
ATOM    272  C   PRO A  21      11.189  -9.446   5.303  1.00  0.62           C  
ATOM    273  O   PRO A  21      12.202  -9.785   5.881  1.00  0.87           O  
ATOM    274  CB  PRO A  21      11.548  -6.947   5.162  1.00  0.70           C  
ATOM    275  CG  PRO A  21      10.242  -6.333   5.605  1.00  0.63           C  
ATOM    276  CD  PRO A  21       9.163  -6.813   4.660  1.00  0.44           C  
ATOM    277  HA  PRO A  21      11.807  -8.354   3.556  1.00  0.57           H  
ATOM    278  HB2 PRO A  21      12.173  -7.196   6.015  1.00  0.82           H  
ATOM    279  HB3 PRO A  21      12.070  -6.266   4.505  1.00  0.78           H  
ATOM    280  HG2 PRO A  21       9.996  -6.646   6.614  1.00  0.64           H  
ATOM    281  HG3 PRO A  21      10.315  -5.252   5.561  1.00  0.77           H  
ATOM    282  HD2 PRO A  21       8.300  -7.159   5.220  1.00  0.37           H  
ATOM    283  HD3 PRO A  21       8.881  -6.033   3.969  1.00  0.54           H  
ATOM    284  N   ILE A  22      10.085 -10.120   5.416  1.00  0.55           N  
ATOM    285  CA  ILE A  22      10.037 -11.348   6.275  1.00  0.75           C  
ATOM    286  C   ILE A  22       8.781 -12.141   5.965  1.00  0.78           C  
ATOM    287  O   ILE A  22       8.405 -13.063   6.662  1.00  1.60           O  
ATOM    288  CB  ILE A  22       9.984 -10.811   7.702  1.00  0.79           C  
ATOM    289  CG1 ILE A  22      10.379 -11.892   8.724  1.00  1.01           C  
ATOM    290  CG2 ILE A  22       8.552 -10.373   7.972  1.00  0.60           C  
ATOM    291  CD1 ILE A  22       9.880 -11.485  10.116  1.00  1.08           C  
ATOM    292  H   ILE A  22       9.289  -9.819   4.933  1.00  0.50           H  
ATOM    293  HA  ILE A  22      10.900 -11.949   6.109  1.00  0.99           H  
ATOM    294  HB  ILE A  22      10.641  -9.958   7.786  1.00  0.88           H  
ATOM    295 HG12 ILE A  22       9.931 -12.837   8.448  1.00  0.98           H  
ATOM    296 HG13 ILE A  22      11.455 -11.994   8.750  1.00  1.22           H  
ATOM    297 HG21 ILE A  22       7.969 -10.500   7.069  1.00  1.03           H  
ATOM    298 HG22 ILE A  22       8.133 -10.979   8.761  1.00  1.26           H  
ATOM    299 HG23 ILE A  22       8.541  -9.336   8.266  1.00  1.17           H  
ATOM    300 HD11 ILE A  22      10.209 -10.480  10.339  1.00  1.51           H  
ATOM    301 HD12 ILE A  22       8.800 -11.524  10.139  1.00  1.45           H  
ATOM    302 HD13 ILE A  22      10.280 -12.165  10.855  1.00  1.53           H  
ATOM    303  N   GLY A  23       8.136 -11.757   4.930  1.00  0.96           N  
ATOM    304  CA  GLY A  23       6.870 -12.437   4.525  1.00  0.96           C  
ATOM    305  C   GLY A  23       5.772 -12.018   5.492  1.00  0.81           C  
ATOM    306  O   GLY A  23       4.688 -12.567   5.507  1.00  0.96           O  
ATOM    307  H   GLY A  23       8.484 -11.003   4.432  1.00  1.65           H  
ATOM    308  HA2 GLY A  23       6.592 -12.160   3.513  1.00  0.94           H  
ATOM    309  HA3 GLY A  23       7.009 -13.499   4.581  1.00  1.20           H  
ATOM    310  N   LYS A  24       6.058 -11.044   6.304  1.00  0.64           N  
ATOM    311  CA  LYS A  24       5.047 -10.571   7.289  1.00  0.68           C  
ATOM    312  C   LYS A  24       4.106  -9.541   6.655  1.00  0.69           C  
ATOM    313  O   LYS A  24       2.933  -9.486   6.967  1.00  1.17           O  
ATOM    314  CB  LYS A  24       5.833  -9.946   8.440  1.00  0.67           C  
ATOM    315  CG  LYS A  24       6.464  -8.624   7.991  1.00  0.68           C  
ATOM    316  CD  LYS A  24       7.495  -8.173   9.029  1.00  0.85           C  
ATOM    317  CE  LYS A  24       6.775  -7.577  10.240  1.00  1.23           C  
ATOM    318  NZ  LYS A  24       7.569  -8.027  11.417  1.00  1.80           N  
ATOM    319  H   LYS A  24       6.941 -10.632   6.266  1.00  0.63           H  
ATOM    320  HA  LYS A  24       4.494 -11.405   7.656  1.00  0.85           H  
ATOM    321  HB2 LYS A  24       5.159  -9.761   9.266  1.00  0.80           H  
ATOM    322  HB3 LYS A  24       6.604 -10.628   8.755  1.00  0.68           H  
ATOM    323  HG2 LYS A  24       6.949  -8.759   7.036  1.00  0.58           H  
ATOM    324  HG3 LYS A  24       5.695  -7.871   7.902  1.00  0.81           H  
ATOM    325  HD2 LYS A  24       8.086  -9.021   9.342  1.00  0.83           H  
ATOM    326  HD3 LYS A  24       8.141  -7.425   8.593  1.00  1.14           H  
ATOM    327  HE2 LYS A  24       6.767  -6.497  10.178  1.00  1.74           H  
ATOM    328  HE3 LYS A  24       5.768  -7.959  10.305  1.00  1.56           H  
ATOM    329  HZ1 LYS A  24       8.532  -8.272  11.112  1.00  2.36           H  
ATOM    330  HZ2 LYS A  24       7.613  -7.262  12.119  1.00  2.12           H  
ATOM    331  HZ3 LYS A  24       7.115  -8.863  11.841  1.00  2.21           H  
ATOM    332  N   TYR A  25       4.606  -8.726   5.766  1.00  0.39           N  
ATOM    333  CA  TYR A  25       3.729  -7.705   5.116  1.00  0.47           C  
ATOM    334  C   TYR A  25       3.012  -8.306   3.904  1.00  0.44           C  
ATOM    335  O   TYR A  25       1.878  -7.975   3.617  1.00  0.48           O  
ATOM    336  CB  TYR A  25       4.665  -6.576   4.679  1.00  0.59           C  
ATOM    337  CG  TYR A  25       5.038  -5.722   5.870  1.00  0.69           C  
ATOM    338  CD1 TYR A  25       4.145  -4.752   6.344  1.00  1.44           C  
ATOM    339  CD2 TYR A  25       6.276  -5.900   6.497  1.00  1.40           C  
ATOM    340  CE1 TYR A  25       4.491  -3.958   7.450  1.00  1.50           C  
ATOM    341  CE2 TYR A  25       6.624  -5.104   7.606  1.00  1.46           C  
ATOM    342  CZ  TYR A  25       5.730  -4.137   8.079  1.00  0.92           C  
ATOM    343  OH  TYR A  25       6.069  -3.357   9.165  1.00  1.03           O  
ATOM    344  H   TYR A  25       5.554  -8.789   5.522  1.00  0.55           H  
ATOM    345  HA  TYR A  25       3.007  -7.325   5.822  1.00  0.56           H  
ATOM    346  HB2 TYR A  25       5.561  -7.000   4.249  1.00  0.58           H  
ATOM    347  HB3 TYR A  25       4.163  -5.966   3.944  1.00  0.70           H  
ATOM    348  HD1 TYR A  25       3.192  -4.614   5.852  1.00  2.26           H  
ATOM    349  HD2 TYR A  25       6.959  -6.649   6.123  1.00  2.23           H  
ATOM    350  HE1 TYR A  25       3.803  -3.208   7.821  1.00  2.35           H  
ATOM    351  HE2 TYR A  25       7.583  -5.235   8.097  1.00  2.29           H  
ATOM    352  HH  TYR A  25       6.802  -3.782   9.618  1.00  1.41           H  
ATOM    353  N   CYS A  26       3.662  -9.179   3.182  1.00  0.40           N  
ATOM    354  CA  CYS A  26       3.006  -9.783   1.985  1.00  0.41           C  
ATOM    355  C   CYS A  26       2.058  -8.759   1.356  1.00  0.43           C  
ATOM    356  O   CYS A  26       0.864  -8.970   1.276  1.00  0.48           O  
ATOM    357  CB  CYS A  26       2.220 -10.990   2.518  1.00  0.40           C  
ATOM    358  SG  CYS A  26       1.862 -12.136   1.160  1.00  0.49           S  
ATOM    359  H   CYS A  26       4.580  -9.429   3.420  1.00  0.38           H  
ATOM    360  HA  CYS A  26       3.747 -10.111   1.261  1.00  0.42           H  
ATOM    361  HB2 CYS A  26       2.805 -11.499   3.267  1.00  0.41           H  
ATOM    362  HB3 CYS A  26       1.285 -10.654   2.958  1.00  0.43           H  
ATOM    363  N   VAL A  27       2.584  -7.653   0.898  1.00  0.42           N  
ATOM    364  CA  VAL A  27       1.712  -6.620   0.264  1.00  0.43           C  
ATOM    365  C   VAL A  27       2.089  -6.505  -1.207  1.00  0.36           C  
ATOM    366  O   VAL A  27       3.210  -6.205  -1.543  1.00  0.34           O  
ATOM    367  CB  VAL A  27       2.025  -5.319   0.996  1.00  0.47           C  
ATOM    368  CG1 VAL A  27       1.261  -4.179   0.328  1.00  0.47           C  
ATOM    369  CG2 VAL A  27       1.594  -5.441   2.458  1.00  0.54           C  
ATOM    370  H   VAL A  27       3.554  -7.500   0.972  1.00  0.40           H  
ATOM    371  HA  VAL A  27       0.669  -6.871   0.374  1.00  0.47           H  
ATOM    372  HB  VAL A  27       3.086  -5.119   0.944  1.00  0.44           H  
ATOM    373 HG11 VAL A  27       0.440  -4.589  -0.242  1.00  1.11           H  
ATOM    374 HG12 VAL A  27       0.879  -3.509   1.082  1.00  1.06           H  
ATOM    375 HG13 VAL A  27       1.925  -3.641  -0.333  1.00  1.15           H  
ATOM    376 HG21 VAL A  27       1.962  -6.372   2.864  1.00  1.23           H  
ATOM    377 HG22 VAL A  27       2.000  -4.617   3.025  1.00  0.95           H  
ATOM    378 HG23 VAL A  27       0.516  -5.424   2.518  1.00  1.24           H  
ATOM    379  N   CYS A  28       1.177  -6.780  -2.093  1.00  0.34           N  
ATOM    380  CA  CYS A  28       1.538  -6.737  -3.536  1.00  0.27           C  
ATOM    381  C   CYS A  28       0.782  -5.649  -4.292  1.00  0.23           C  
ATOM    382  O   CYS A  28      -0.223  -5.132  -3.846  1.00  0.27           O  
ATOM    383  CB  CYS A  28       1.131  -8.120  -4.058  1.00  0.31           C  
ATOM    384  SG  CYS A  28       1.708  -9.399  -2.920  1.00  0.38           S  
ATOM    385  H   CYS A  28       0.275  -7.052  -1.813  1.00  0.38           H  
ATOM    386  HA  CYS A  28       2.599  -6.600  -3.655  1.00  0.25           H  
ATOM    387  HB2 CYS A  28       0.058  -8.173  -4.119  1.00  0.36           H  
ATOM    388  HB3 CYS A  28       1.558  -8.284  -5.038  1.00  0.28           H  
ATOM    389  N   TYR A  29       1.280  -5.313  -5.450  1.00  0.18           N  
ATOM    390  CA  TYR A  29       0.637  -4.273  -6.286  1.00  0.18           C  
ATOM    391  C   TYR A  29       0.881  -4.585  -7.760  1.00  0.20           C  
ATOM    392  O   TYR A  29       1.683  -5.430  -8.092  1.00  0.19           O  
ATOM    393  CB  TYR A  29       1.363  -2.990  -5.974  1.00  0.15           C  
ATOM    394  CG  TYR A  29       1.199  -2.607  -4.546  1.00  0.16           C  
ATOM    395  CD1 TYR A  29       1.966  -3.234  -3.578  1.00  0.19           C  
ATOM    396  CD2 TYR A  29       0.305  -1.602  -4.203  1.00  0.21           C  
ATOM    397  CE1 TYR A  29       1.843  -2.858  -2.244  1.00  0.26           C  
ATOM    398  CE2 TYR A  29       0.169  -1.217  -2.871  1.00  0.25           C  
ATOM    399  CZ  TYR A  29       0.942  -1.845  -1.884  1.00  0.28           C  
ATOM    400  OH  TYR A  29       0.817  -1.468  -0.562  1.00  0.35           O  
ATOM    401  H   TYR A  29       2.092  -5.754  -5.774  1.00  0.16           H  
ATOM    402  HA  TYR A  29      -0.402  -4.175  -6.054  1.00  0.22           H  
ATOM    403  HB2 TYR A  29       2.406  -3.117  -6.182  1.00  0.14           H  
ATOM    404  HB3 TYR A  29       0.963  -2.217  -6.594  1.00  0.19           H  
ATOM    405  HD1 TYR A  29       2.655  -4.013  -3.865  1.00  0.19           H  
ATOM    406  HD2 TYR A  29      -0.287  -1.128  -4.969  1.00  0.24           H  
ATOM    407  HE1 TYR A  29       2.442  -3.344  -1.498  1.00  0.32           H  
ATOM    408  HE2 TYR A  29      -0.521  -0.433  -2.609  1.00  0.29           H  
ATOM    409  HH  TYR A  29       0.369  -0.619  -0.537  1.00  0.84           H  
ATOM    410  N   ASP A  30       0.233  -3.898  -8.652  1.00  0.26           N  
ATOM    411  CA  ASP A  30       0.489  -4.163 -10.090  1.00  0.32           C  
ATOM    412  C   ASP A  30       1.776  -3.468 -10.540  1.00  0.33           C  
ATOM    413  O   ASP A  30       2.578  -4.032 -11.258  1.00  0.36           O  
ATOM    414  CB  ASP A  30      -0.718  -3.618 -10.832  1.00  0.40           C  
ATOM    415  CG  ASP A  30      -0.613  -2.097 -10.950  1.00  0.43           C  
ATOM    416  OD1 ASP A  30      -0.388  -1.458  -9.935  1.00  1.12           O  
ATOM    417  OD2 ASP A  30      -0.760  -1.596 -12.052  1.00  1.19           O  
ATOM    418  H   ASP A  30      -0.399  -3.203  -8.382  1.00  0.27           H  
ATOM    419  HA  ASP A  30       0.566  -5.208 -10.261  1.00  0.32           H  
ATOM    420  HB2 ASP A  30      -0.746  -4.063 -11.814  1.00  0.45           H  
ATOM    421  HB3 ASP A  30      -1.616  -3.879 -10.291  1.00  0.40           H  
ATOM    422  N   SER A  31       1.993  -2.261 -10.102  1.00  0.33           N  
ATOM    423  CA  SER A  31       3.255  -1.546 -10.486  1.00  0.38           C  
ATOM    424  C   SER A  31       4.392  -2.085  -9.612  1.00  0.34           C  
ATOM    425  O   SER A  31       4.528  -1.669  -8.485  1.00  0.29           O  
ATOM    426  CB  SER A  31       3.000  -0.067 -10.206  1.00  0.42           C  
ATOM    427  OG  SER A  31       1.675   0.263 -10.603  1.00  0.46           O  
ATOM    428  H   SER A  31       1.344  -1.844  -9.488  1.00  0.31           H  
ATOM    429  HA  SER A  31       3.478  -1.674 -11.525  1.00  0.44           H  
ATOM    430  HB2 SER A  31       3.128   0.133  -9.163  1.00  0.38           H  
ATOM    431  HB3 SER A  31       3.708   0.531 -10.779  1.00  0.49           H  
ATOM    432  HG  SER A  31       1.729   0.804 -11.395  1.00  0.88           H  
ATOM    433  N   LYS A  32       5.207  -3.010 -10.075  1.00  0.37           N  
ATOM    434  CA  LYS A  32       6.278  -3.512  -9.163  1.00  0.37           C  
ATOM    435  C   LYS A  32       6.753  -2.297  -8.377  1.00  0.41           C  
ATOM    436  O   LYS A  32       6.987  -2.354  -7.180  1.00  0.41           O  
ATOM    437  CB  LYS A  32       7.391  -4.095 -10.065  1.00  0.45           C  
ATOM    438  CG  LYS A  32       8.247  -2.967 -10.647  1.00  0.55           C  
ATOM    439  CD  LYS A  32       9.586  -3.547 -11.142  1.00  0.62           C  
ATOM    440  CE  LYS A  32       9.361  -4.267 -12.485  1.00  1.06           C  
ATOM    441  NZ  LYS A  32      10.665  -4.916 -12.794  1.00  1.73           N  
ATOM    442  H   LYS A  32       5.111  -3.366 -10.982  1.00  0.42           H  
ATOM    443  HA  LYS A  32       5.882  -4.269  -8.483  1.00  0.31           H  
ATOM    444  HB2 LYS A  32       8.024  -4.770  -9.492  1.00  0.46           H  
ATOM    445  HB3 LYS A  32       6.931  -4.640 -10.881  1.00  0.45           H  
ATOM    446  HG2 LYS A  32       7.726  -2.512 -11.476  1.00  0.57           H  
ATOM    447  HG3 LYS A  32       8.428  -2.225  -9.882  1.00  0.56           H  
ATOM    448  HD2 LYS A  32      10.310  -2.746 -11.274  1.00  0.93           H  
ATOM    449  HD3 LYS A  32       9.970  -4.256 -10.415  1.00  0.90           H  
ATOM    450  HE2 LYS A  32       8.579  -5.013 -12.389  1.00  1.27           H  
ATOM    451  HE3 LYS A  32       9.107  -3.559 -13.263  1.00  1.50           H  
ATOM    452  HZ1 LYS A  32      11.097  -5.262 -11.914  1.00  2.08           H  
ATOM    453  HZ2 LYS A  32      10.510  -5.717 -13.439  1.00  2.21           H  
ATOM    454  HZ3 LYS A  32      11.299  -4.224 -13.244  1.00  2.20           H  
ATOM    455  N   ALA A  33       6.826  -1.172  -9.037  1.00  0.47           N  
ATOM    456  CA  ALA A  33       7.195   0.060  -8.340  1.00  0.51           C  
ATOM    457  C   ALA A  33       6.220   0.254  -7.192  1.00  0.43           C  
ATOM    458  O   ALA A  33       6.612   0.545  -6.102  1.00  0.46           O  
ATOM    459  CB  ALA A  33       7.026   1.172  -9.374  1.00  0.58           C  
ATOM    460  H   ALA A  33       6.589  -1.131  -9.978  1.00  0.49           H  
ATOM    461  HA  ALA A  33       8.215   0.008  -7.981  1.00  0.56           H  
ATOM    462  HB1 ALA A  33       7.546   0.906 -10.282  1.00  1.15           H  
ATOM    463  HB2 ALA A  33       5.972   1.297  -9.586  1.00  1.23           H  
ATOM    464  HB3 ALA A  33       7.426   2.096  -8.983  1.00  1.10           H  
ATOM    465  N   ILE A  34       4.938   0.073  -7.409  1.00  0.36           N  
ATOM    466  CA  ILE A  34       4.007   0.240  -6.288  1.00  0.30           C  
ATOM    467  C   ILE A  34       4.427  -0.672  -5.164  1.00  0.28           C  
ATOM    468  O   ILE A  34       4.176  -0.435  -4.003  1.00  0.31           O  
ATOM    469  CB  ILE A  34       2.679  -0.118  -6.868  1.00  0.26           C  
ATOM    470  CG1 ILE A  34       2.176   1.085  -7.657  1.00  0.34           C  
ATOM    471  CG2 ILE A  34       1.690  -0.485  -5.762  1.00  0.21           C  
ATOM    472  CD1 ILE A  34       0.679   0.966  -7.829  1.00  0.35           C  
ATOM    473  H   ILE A  34       4.590  -0.198  -8.290  1.00  0.36           H  
ATOM    474  HA  ILE A  34       4.003   1.245  -5.969  1.00  0.34           H  
ATOM    475  HB  ILE A  34       2.828  -0.948  -7.540  1.00  0.25           H  
ATOM    476 HG12 ILE A  34       2.407   1.995  -7.123  1.00  0.36           H  
ATOM    477 HG13 ILE A  34       2.650   1.103  -8.627  1.00  0.39           H  
ATOM    478 HG21 ILE A  34       1.975   0.012  -4.847  1.00  1.01           H  
ATOM    479 HG22 ILE A  34       0.698  -0.171  -6.049  1.00  0.99           H  
ATOM    480 HG23 ILE A  34       1.700  -1.554  -5.611  1.00  1.01           H  
ATOM    481 HD11 ILE A  34       0.402  -0.072  -7.800  1.00  1.07           H  
ATOM    482 HD12 ILE A  34       0.194   1.491  -7.020  1.00  1.04           H  
ATOM    483 HD13 ILE A  34       0.389   1.399  -8.771  1.00  1.06           H  
ATOM    484  N   CYS A  35       5.116  -1.690  -5.527  1.00  0.29           N  
ATOM    485  CA  CYS A  35       5.645  -2.635  -4.499  1.00  0.34           C  
ATOM    486  C   CYS A  35       6.603  -1.839  -3.624  1.00  0.44           C  
ATOM    487  O   CYS A  35       6.297  -1.489  -2.503  1.00  0.48           O  
ATOM    488  CB  CYS A  35       6.410  -3.739  -5.250  1.00  0.36           C  
ATOM    489  SG  CYS A  35       7.178  -4.851  -4.040  1.00  0.51           S  
ATOM    490  H   CYS A  35       5.305  -1.801  -6.482  1.00  0.29           H  
ATOM    491  HA  CYS A  35       4.842  -3.055  -3.912  1.00  0.32           H  
ATOM    492  HB2 CYS A  35       5.712  -4.309  -5.872  1.00  0.28           H  
ATOM    493  HB3 CYS A  35       7.198  -3.288  -5.866  1.00  0.41           H  
ATOM    494  N   ASN A  36       7.751  -1.520  -4.149  1.00  0.51           N  
ATOM    495  CA  ASN A  36       8.730  -0.700  -3.357  1.00  0.62           C  
ATOM    496  C   ASN A  36       8.073   0.612  -2.874  1.00  0.62           C  
ATOM    497  O   ASN A  36       8.106   0.950  -1.708  1.00  0.67           O  
ATOM    498  CB  ASN A  36       9.871  -0.395  -4.341  1.00  0.68           C  
ATOM    499  CG  ASN A  36      10.555  -1.702  -4.747  1.00  1.38           C  
ATOM    500  OD1 ASN A  36       9.954  -2.757  -4.702  1.00  2.21           O  
ATOM    501  ND2 ASN A  36      11.798  -1.678  -5.144  1.00  1.95           N  
ATOM    502  H   ASN A  36       7.964  -1.806  -5.083  1.00  0.49           H  
ATOM    503  HA  ASN A  36       9.107  -1.261  -2.511  1.00  0.66           H  
ATOM    504  HB2 ASN A  36       9.473   0.094  -5.226  1.00  1.00           H  
ATOM    505  HB3 ASN A  36      10.594   0.254  -3.867  1.00  1.22           H  
ATOM    506 HD21 ASN A  36      12.284  -0.828  -5.181  1.00  2.15           H  
ATOM    507 HD22 ASN A  36      12.244  -2.510  -5.407  1.00  2.59           H  
ATOM    508  N   LYS A  37       7.500   1.347  -3.785  1.00  0.58           N  
ATOM    509  CA  LYS A  37       6.842   2.653  -3.464  1.00  0.58           C  
ATOM    510  C   LYS A  37       5.714   2.518  -2.448  1.00  0.53           C  
ATOM    511  O   LYS A  37       5.877   2.789  -1.275  1.00  0.60           O  
ATOM    512  CB  LYS A  37       6.282   3.122  -4.806  1.00  0.56           C  
ATOM    513  CG  LYS A  37       5.619   4.495  -4.644  1.00  0.61           C  
ATOM    514  CD  LYS A  37       4.257   4.337  -3.960  1.00  0.54           C  
ATOM    515  CE  LYS A  37       3.322   5.465  -4.413  1.00  0.58           C  
ATOM    516  NZ  LYS A  37       4.165   6.693  -4.393  1.00  1.24           N  
ATOM    517  H   LYS A  37       7.505   1.041  -4.710  1.00  0.55           H  
ATOM    518  HA  LYS A  37       7.560   3.356  -3.115  1.00  0.67           H  
ATOM    519  HB2 LYS A  37       7.086   3.193  -5.524  1.00  0.61           H  
ATOM    520  HB3 LYS A  37       5.553   2.408  -5.154  1.00  0.47           H  
ATOM    521  HG2 LYS A  37       6.252   5.130  -4.041  1.00  0.68           H  
ATOM    522  HG3 LYS A  37       5.481   4.944  -5.616  1.00  0.63           H  
ATOM    523  HD2 LYS A  37       3.826   3.383  -4.229  1.00  0.46           H  
ATOM    524  HD3 LYS A  37       4.385   4.386  -2.889  1.00  0.58           H  
ATOM    525  HE2 LYS A  37       2.956   5.273  -5.413  1.00  0.75           H  
ATOM    526  HE3 LYS A  37       2.497   5.572  -3.724  1.00  0.98           H  
ATOM    527  HZ1 LYS A  37       5.144   6.445  -4.643  1.00  1.81           H  
ATOM    528  HZ2 LYS A  37       3.794   7.380  -5.080  1.00  1.70           H  
ATOM    529  HZ3 LYS A  37       4.145   7.113  -3.442  1.00  1.72           H  
ATOM    530  N   ASN A  38       4.568   2.116  -2.901  1.00  0.43           N  
ATOM    531  CA  ASN A  38       3.414   1.969  -2.016  1.00  0.42           C  
ATOM    532  C   ASN A  38       3.719   0.958  -0.939  1.00  0.47           C  
ATOM    533  O   ASN A  38       3.322   1.093   0.201  1.00  0.55           O  
ATOM    534  CB  ASN A  38       2.353   1.479  -2.955  1.00  0.33           C  
ATOM    535  CG  ASN A  38       1.820   2.651  -3.770  1.00  0.35           C  
ATOM    536  OD1 ASN A  38       1.040   3.446  -3.285  1.00  0.39           O  
ATOM    537  ND2 ASN A  38       2.254   2.813  -4.984  1.00  0.35           N  
ATOM    538  H   ASN A  38       4.458   1.900  -3.839  1.00  0.39           H  
ATOM    539  HA  ASN A  38       3.130   2.895  -1.611  1.00  0.46           H  
ATOM    540  HB2 ASN A  38       2.802   0.764  -3.621  1.00  0.29           H  
ATOM    541  HB3 ASN A  38       1.559   1.029  -2.395  1.00  0.35           H  
ATOM    542 HD21 ASN A  38       2.918   2.188  -5.349  1.00  0.33           H  
ATOM    543 HD22 ASN A  38       1.918   3.554  -5.533  1.00  0.39           H  
ATOM    544  N   CYS A  39       4.431  -0.055  -1.299  1.00  0.46           N  
ATOM    545  CA  CYS A  39       4.778  -1.093  -0.287  1.00  0.54           C  
ATOM    546  C   CYS A  39       5.381  -0.442   0.959  1.00  0.70           C  
ATOM    547  O   CYS A  39       5.267  -0.952   2.056  1.00  0.79           O  
ATOM    548  CB  CYS A  39       5.813  -1.995  -0.946  1.00  0.52           C  
ATOM    549  SG  CYS A  39       4.970  -3.135  -2.064  1.00  0.38           S  
ATOM    550  H   CYS A  39       4.733  -0.130  -2.242  1.00  0.41           H  
ATOM    551  HA  CYS A  39       3.906  -1.664  -0.032  1.00  0.52           H  
ATOM    552  HB2 CYS A  39       6.526  -1.397  -1.491  1.00  0.56           H  
ATOM    553  HB3 CYS A  39       6.330  -2.563  -0.181  1.00  0.59           H  
ATOM    554  N   THR A  40       6.025   0.680   0.798  1.00  0.76           N  
ATOM    555  CA  THR A  40       6.641   1.362   1.973  1.00  0.91           C  
ATOM    556  C   THR A  40       5.564   2.076   2.793  1.00  0.93           C  
ATOM    557  O   THR A  40       5.180   1.544   3.822  1.00  1.48           O  
ATOM    558  CB  THR A  40       7.643   2.364   1.384  1.00  0.98           C  
ATOM    559  OG1 THR A  40       7.042   3.032   0.283  1.00  0.90           O  
ATOM    560  CG2 THR A  40       8.913   1.628   0.908  1.00  1.05           C  
ATOM    561  OXT THR A  40       5.141   3.143   2.378  1.00  1.38           O  
ATOM    562  H   THR A  40       6.098   1.077  -0.095  1.00  0.71           H  
ATOM    563  HA  THR A  40       7.158   0.644   2.592  1.00  0.98           H  
ATOM    564  HB  THR A  40       7.911   3.090   2.141  1.00  1.08           H  
ATOM    565  HG1 THR A  40       6.832   3.928   0.559  1.00  1.28           H  
ATOM    566 HG21 THR A  40       8.655   0.637   0.557  1.00  1.54           H  
ATOM    567 HG22 THR A  40       9.370   2.184   0.100  1.00  1.51           H  
ATOM    568 HG23 THR A  40       9.615   1.546   1.727  1.00  1.37           H  
TER     569      THR A  40                                                      
CONECT   58  489                                                                
CONECT  139  358                                                                
CONECT  244  384                                                                
CONECT  254  549                                                                
CONECT  358  139                                                                
CONECT  384  244                                                                
CONECT  489   58                                                                
CONECT  549  254                                                                
MASTER      150    0    0    1    2    0    0    6  295    1    8    4          
END