HEADER    IMMUNE SYSTEM                           09-SEP-14   2MUF              
TITLE     BINDING ACTIVITY, STRUCTURE, AND IMMUNOGENICITY OF SYNTHETIC PEPTIDES 
TITLE    2 DERIVED FROM PLASMODIUM FALCIPARUM CELTOS AND TRSP PROTEINS          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TRSP;                                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 3-22;                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM;                          
SOURCE   4 ORGANISM_TAXID: 5833                                                 
KEYWDS    TRSP, VACCINE, IMMUNE SYSTEM                                          
EXPDTA    SOLUTION NMR                                                          
AUTHOR    H.CURTIDOR,G.AREVALO-PINZON,A.BERMUDEZ,D.CALDERON,M.VANEGAS,L.PATINO, 
AUTHOR   2 M.PATARROYO                                                          
REVDAT   2   14-JUN-23 2MUF    1       REMARK                                   
REVDAT   1   23-SEP-15 2MUF    0                                                
JRNL        AUTH   H.CURTIDOR,G.AREVALO-PINZON,A.BERMUDEZ,D.CALDERON,M.VANEGAS, 
JRNL        AUTH 2 L.C.PATINO,M.A.PATARROYO,M.E.PATARROYO                       
JRNL        TITL   BINDING ACTIVITY, STRUCTURE, AND IMMUNOGENICITY OF SYNTHETIC 
JRNL        TITL 2 PEPTIDES DERIVED FROM PLASMODIUM FALCIPARUM CELTOS AND TRSP  
JRNL        TITL 3 PROTEINS.                                                    
JRNL        REF    AMINO ACIDS                   V.  43   365 2012              
JRNL        REFN                   ISSN 0939-4451                               
JRNL        PMID   21952731                                                     
JRNL        DOI    10.1007/S00726-011-1087-8                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : INSIGHT II, INSIGHT II                               
REMARK   3   AUTHORS     : ACCELRYS SOFTWARE INC. (INSIGHT II), ACCELRYS        
REMARK   3                 SOFTWARE INC. (INSIGHT II)                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2MUF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-SEP-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000104057.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 295                                
REMARK 210  PH                             : 3.7                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 8 MM PROTEIN,                      
REMARK 210                                   TRIFLUOROETHANOL/WATER             
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D DQF-COSY; 2D 1H-1H TOCSY; 2D    
REMARK 210                                   1H-1H NOESY                        
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DRX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY, SIMULATED       
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
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 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: 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    GLU A  17   CD    GLU A  17   OE2     0.120                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
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,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
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   ATM2   ATM3                                     
REMARK 500    ASP A   2   CB  -  CG  -  OD2 ANGL. DEV. =  -6.2 DEGREES          
REMARK 500    ARG A   4   NE  -  CZ  -  NH1 ANGL. DEV. =   3.6 DEGREES          
REMARK 500    ARG A  13   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 DEGREES          
REMARK 500    HIS A  18   ND1 -  CE1 -  NE2 ANGL. DEV. =   8.7 DEGREES          
REMARK 500    HIS A  20   ND1 -  CE1 -  NE2 ANGL. DEV. =   8.7 DEGREES          
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   6      -45.58   -137.09                                   
REMARK 500    SER A   8       53.38   -148.36                                   
REMARK 500    PHE A   9      -50.97   -125.34                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 25209   RELATED DB: BMRB                                 
DBREF  2MUF A    1    20  UNP    M1EUE6   M1EUE6_PLAFA     3     22             
SEQRES   1 A   20  SER ASP VAL ARG TYR ASN LYS SER PHE ILE ASN ASN ARG          
SEQRES   2 A   20  LEU LEU ASN GLU HIS ALA HIS                                  
HELIX    1   1 PHE A    9  HIS A   20  1                                  12    
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   SER A   1     -16.947   0.742   0.130  1.00  0.00           N  
ATOM      2  CA  SER A   1     -16.085  -0.286   0.762  1.00  0.00           C  
ATOM      3  C   SER A   1     -14.807  -0.431  -0.114  1.00  0.00           C  
ATOM      4  O   SER A   1     -14.675  -1.368  -0.910  1.00  0.00           O  
ATOM      5  CB  SER A   1     -16.818  -1.637   0.970  1.00  0.00           C  
ATOM      6  OG  SER A   1     -17.864  -1.527   1.927  1.00  0.00           O  
ATOM      7  H1  SER A   1     -16.664   1.132  -0.771  1.00  0.00           H  
ATOM      8  HA  SER A   1     -15.772   0.083   1.756  1.00  0.00           H  
ATOM      9  HB2 SER A   1     -17.231  -2.019   0.017  1.00  0.00           H  
ATOM     10  HB3 SER A   1     -16.107  -2.408   1.323  1.00  0.00           H  
ATOM     11  HG  SER A   1     -18.252  -2.402   1.998  1.00  0.00           H  
ATOM     12  N   ASP A   2     -13.867   0.523   0.047  1.00  0.00           N  
ATOM     13  CA  ASP A   2     -12.582   0.566  -0.691  1.00  0.00           C  
ATOM     14  C   ASP A   2     -11.346   0.807   0.242  1.00  0.00           C  
ATOM     15  O   ASP A   2     -10.434   1.571  -0.090  1.00  0.00           O  
ATOM     16  CB  ASP A   2     -12.753   1.587  -1.839  1.00  0.00           C  
ATOM     17  CG  ASP A   2     -11.762   1.461  -3.003  1.00  0.00           C  
ATOM     18  OD1 ASP A   2     -10.701   2.082  -3.065  1.00  0.00           O  
ATOM     19  OD2 ASP A   2     -12.201   0.583  -3.962  1.00  0.00           O  
ATOM     20  H   ASP A   2     -14.160   1.334   0.576  1.00  0.00           H  
ATOM     21  HA  ASP A   2     -12.436  -0.395  -1.159  1.00  0.00           H  
ATOM     22  HB2 ASP A   2     -13.780   1.553  -2.252  1.00  0.00           H  
ATOM     23  HB3 ASP A   2     -12.664   2.581  -1.396  1.00  0.00           H  
ATOM     24  HD2 ASP A   2     -11.581   0.507  -4.690  1.00  0.00           H  
ATOM     25  N   VAL A   3     -11.285   0.092   1.383  1.00  0.00           N  
ATOM     26  CA  VAL A   3     -10.193   0.192   2.385  1.00  0.00           C  
ATOM     27  C   VAL A   3      -8.819  -0.414   1.952  1.00  0.00           C  
ATOM     28  O   VAL A   3      -7.788   0.232   2.152  1.00  0.00           O  
ATOM     29  CB  VAL A   3     -10.689  -0.295   3.786  1.00  0.00           C  
ATOM     30  CG1 VAL A   3     -11.751   0.638   4.418  1.00  0.00           C  
ATOM     31  CG2 VAL A   3     -11.184  -1.756   3.849  1.00  0.00           C  
ATOM     32  H   VAL A   3     -12.152  -0.376   1.653  1.00  0.00           H  
ATOM     33  HA  VAL A   3     -10.001   1.262   2.516  1.00  0.00           H  
ATOM     34  HB  VAL A   3      -9.818  -0.239   4.447  1.00  0.00           H  
ATOM     35 HG11 VAL A   3     -12.699   0.639   3.848  1.00  0.00           H  
ATOM     36 HG12 VAL A   3     -11.993   0.341   5.456  1.00  0.00           H  
ATOM     37 HG13 VAL A   3     -11.396   1.684   4.464  1.00  0.00           H  
ATOM     38 HG21 VAL A   3     -12.075  -1.913   3.213  1.00  0.00           H  
ATOM     39 HG22 VAL A   3     -10.404  -2.459   3.508  1.00  0.00           H  
ATOM     40 HG23 VAL A   3     -11.451  -2.048   4.880  1.00  0.00           H  
ATOM     41  N   ARG A   4      -8.810  -1.629   1.381  1.00  0.00           N  
ATOM     42  CA  ARG A   4      -7.592  -2.311   0.881  1.00  0.00           C  
ATOM     43  C   ARG A   4      -7.207  -1.995  -0.604  1.00  0.00           C  
ATOM     44  O   ARG A   4      -6.016  -1.992  -0.923  1.00  0.00           O  
ATOM     45  CB  ARG A   4      -7.737  -3.819   1.181  1.00  0.00           C  
ATOM     46  CG  ARG A   4      -6.541  -4.747   0.858  1.00  0.00           C  
ATOM     47  CD  ARG A   4      -5.203  -4.436   1.564  1.00  0.00           C  
ATOM     48  NE  ARG A   4      -5.270  -4.587   3.039  1.00  0.00           N  
ATOM     49  CZ  ARG A   4      -4.269  -4.277   3.885  1.00  0.00           C  
ATOM     50  NH1 ARG A   4      -3.085  -3.806   3.496  1.00  0.00           N  
ATOM     51  NH2 ARG A   4      -4.472  -4.451   5.178  1.00  0.00           N  
ATOM     52  H   ARG A   4      -9.724  -2.062   1.285  1.00  0.00           H  
ATOM     53  HA  ARG A   4      -6.775  -1.999   1.516  1.00  0.00           H  
ATOM     54  HB2 ARG A   4      -7.986  -3.974   2.250  1.00  0.00           H  
ATOM     55  HB3 ARG A   4      -8.610  -4.171   0.625  1.00  0.00           H  
ATOM     56  HG2 ARG A   4      -6.841  -5.788   1.081  1.00  0.00           H  
ATOM     57  HG3 ARG A   4      -6.375  -4.730  -0.234  1.00  0.00           H  
ATOM     58  HD2 ARG A   4      -4.423  -5.111   1.165  1.00  0.00           H  
ATOM     59  HD3 ARG A   4      -4.878  -3.415   1.299  1.00  0.00           H  
ATOM     60 HH11 ARG A   4      -2.950  -3.678   2.487  1.00  0.00           H  
ATOM     61 HH12 ARG A   4      -2.404  -3.608   4.237  1.00  0.00           H  
ATOM     62 HH21 ARG A   4      -5.390  -4.815   5.454  1.00  0.00           H  
ATOM     63 HH22 ARG A   4      -3.694  -4.208   5.802  1.00  0.00           H  
ATOM     64  N   TYR A   5      -8.193  -1.747  -1.490  1.00  0.00           N  
ATOM     65  CA  TYR A   5      -7.987  -1.436  -2.931  1.00  0.00           C  
ATOM     66  C   TYR A   5      -7.173  -0.154  -3.283  1.00  0.00           C  
ATOM     67  O   TYR A   5      -6.411  -0.174  -4.253  1.00  0.00           O  
ATOM     68  CB  TYR A   5      -9.371  -1.422  -3.620  1.00  0.00           C  
ATOM     69  CG  TYR A   5      -9.396  -1.823  -5.105  1.00  0.00           C  
ATOM     70  CD1 TYR A   5      -9.472  -3.171  -5.471  1.00  0.00           C  
ATOM     71  CD2 TYR A   5      -9.347  -0.843  -6.103  1.00  0.00           C  
ATOM     72  CE1 TYR A   5      -9.497  -3.534  -6.816  1.00  0.00           C  
ATOM     73  CE2 TYR A   5      -9.371  -1.207  -7.447  1.00  0.00           C  
ATOM     74  CZ  TYR A   5      -9.446  -2.552  -7.804  1.00  0.00           C  
ATOM     75  OH  TYR A   5      -9.470  -2.910  -9.129  1.00  0.00           O  
ATOM     76  H   TYR A   5      -9.134  -1.742  -1.095  1.00  0.00           H  
ATOM     77  HA  TYR A   5      -7.464  -2.295  -3.352  1.00  0.00           H  
ATOM     78  HB2 TYR A   5     -10.092  -2.027  -3.051  1.00  0.00           H  
ATOM     79  HB3 TYR A   5      -9.788  -0.423  -3.512  1.00  0.00           H  
ATOM     80  HD1 TYR A   5      -9.511  -3.943  -4.715  1.00  0.00           H  
ATOM     81  HD2 TYR A   5      -9.288   0.205  -5.841  1.00  0.00           H  
ATOM     82  HE1 TYR A   5      -9.555  -4.577  -7.090  1.00  0.00           H  
ATOM     83  HE2 TYR A   5      -9.331  -0.443  -8.211  1.00  0.00           H  
ATOM     84  HH  TYR A   5      -9.428  -2.117  -9.668  1.00  0.00           H  
ATOM     85  N   ASN A   6      -7.368   0.938  -2.522  1.00  0.00           N  
ATOM     86  CA  ASN A   6      -6.619   2.218  -2.726  1.00  0.00           C  
ATOM     87  C   ASN A   6      -6.138   2.881  -1.418  1.00  0.00           C  
ATOM     88  O   ASN A   6      -4.983   3.319  -1.366  1.00  0.00           O  
ATOM     89  CB  ASN A   6      -7.401   3.209  -3.642  1.00  0.00           C  
ATOM     90  CG  ASN A   6      -6.567   3.850  -4.766  1.00  0.00           C  
ATOM     91  OD1 ASN A   6      -6.760   3.577  -5.950  1.00  0.00           O  
ATOM     92  ND2 ASN A   6      -5.633   4.715  -4.411  1.00  0.00           N  
ATOM     93  H   ASN A   6      -8.067   0.775  -1.784  1.00  0.00           H  
ATOM     94  HA  ASN A   6      -5.646   1.956  -3.181  1.00  0.00           H  
ATOM     95  HB2 ASN A   6      -8.257   2.698  -4.113  1.00  0.00           H  
ATOM     96  HB3 ASN A   6      -7.885   4.005  -3.043  1.00  0.00           H  
ATOM     97 HD21 ASN A   6      -5.479   4.777  -3.400  1.00  0.00           H  
ATOM     98 HD22 ASN A   6      -5.055   5.115  -5.159  1.00  0.00           H  
ATOM     99  N   LYS A   7      -6.992   2.979  -0.379  1.00  0.00           N  
ATOM    100  CA  LYS A   7      -6.602   3.550   0.939  1.00  0.00           C  
ATOM    101  C   LYS A   7      -5.410   2.801   1.640  1.00  0.00           C  
ATOM    102  O   LYS A   7      -4.761   3.388   2.510  1.00  0.00           O  
ATOM    103  CB  LYS A   7      -7.849   3.696   1.856  1.00  0.00           C  
ATOM    104  CG  LYS A   7      -8.718   4.958   1.619  1.00  0.00           C  
ATOM    105  CD  LYS A   7     -10.024   4.812   0.809  1.00  0.00           C  
ATOM    106  CE  LYS A   7      -9.860   4.815  -0.724  1.00  0.00           C  
ATOM    107  NZ  LYS A   7     -11.152   4.991  -1.409  1.00  0.00           N  
ATOM    108  H   LYS A   7      -7.942   2.673  -0.578  1.00  0.00           H  
ATOM    109  HA  LYS A   7      -6.217   4.562   0.725  1.00  0.00           H  
ATOM    110  HB2 LYS A   7      -8.470   2.781   1.845  1.00  0.00           H  
ATOM    111  HB3 LYS A   7      -7.499   3.761   2.905  1.00  0.00           H  
ATOM    112  HG2 LYS A   7      -9.006   5.345   2.615  1.00  0.00           H  
ATOM    113  HG3 LYS A   7      -8.101   5.763   1.182  1.00  0.00           H  
ATOM    114  HD2 LYS A   7     -10.579   3.914   1.140  1.00  0.00           H  
ATOM    115  HD3 LYS A   7     -10.670   5.665   1.092  1.00  0.00           H  
ATOM    116  HE2 LYS A   7      -9.177   5.624  -1.042  1.00  0.00           H  
ATOM    117  HE3 LYS A   7      -9.408   3.870  -1.068  1.00  0.00           H  
ATOM    118  HZ1 LYS A   7     -11.802   4.248  -1.131  1.00  0.00           H  
ATOM    119  HZ2 LYS A   7     -11.592   5.869  -1.110  1.00  0.00           H  
ATOM    120  N   SER A   8      -5.152   1.524   1.276  1.00  0.00           N  
ATOM    121  CA  SER A   8      -4.018   0.727   1.811  1.00  0.00           C  
ATOM    122  C   SER A   8      -3.460  -0.302   0.774  1.00  0.00           C  
ATOM    123  O   SER A   8      -3.279  -1.499   1.008  1.00  0.00           O  
ATOM    124  CB  SER A   8      -4.348   0.118   3.196  1.00  0.00           C  
ATOM    125  OG  SER A   8      -3.188  -0.454   3.789  1.00  0.00           O  
ATOM    126  H   SER A   8      -5.596   1.293   0.375  1.00  0.00           H  
ATOM    127  HA  SER A   8      -3.171   1.450   1.896  1.00  0.00           H  
ATOM    128  HB2 SER A   8      -4.747   0.889   3.882  1.00  0.00           H  
ATOM    129  HB3 SER A   8      -5.135  -0.655   3.110  1.00  0.00           H  
ATOM    130  HG  SER A   8      -3.469  -0.804   4.637  1.00  0.00           H  
ATOM    131  N   PHE A   9      -3.147   0.285  -0.380  1.00  0.00           N  
ATOM    132  CA  PHE A   9      -2.543  -0.305  -1.584  1.00  0.00           C  
ATOM    133  C   PHE A   9      -1.287   0.588  -1.849  1.00  0.00           C  
ATOM    134  O   PHE A   9      -0.182   0.068  -2.018  1.00  0.00           O  
ATOM    135  CB  PHE A   9      -3.549  -0.327  -2.761  1.00  0.00           C  
ATOM    136  CG  PHE A   9      -3.207  -1.320  -3.879  1.00  0.00           C  
ATOM    137  CD1 PHE A   9      -2.338  -0.952  -4.913  1.00  0.00           C  
ATOM    138  CD2 PHE A   9      -3.785  -2.595  -3.889  1.00  0.00           C  
ATOM    139  CE1 PHE A   9      -2.052  -1.847  -5.941  1.00  0.00           C  
ATOM    140  CE2 PHE A   9      -3.499  -3.487  -4.920  1.00  0.00           C  
ATOM    141  CZ  PHE A   9      -2.635  -3.112  -5.946  1.00  0.00           C  
ATOM    142  H   PHE A   9      -3.488   1.239  -0.467  1.00  0.00           H  
ATOM    143  HA  PHE A   9      -2.224  -1.316  -1.328  1.00  0.00           H  
ATOM    144  HB2 PHE A   9      -4.552  -0.550  -2.364  1.00  0.00           H  
ATOM    145  HB3 PHE A   9      -3.670   0.688  -3.187  1.00  0.00           H  
ATOM    146  HD1 PHE A   9      -1.884   0.029  -4.925  1.00  0.00           H  
ATOM    147  HD2 PHE A   9      -4.463  -2.898  -3.103  1.00  0.00           H  
ATOM    148  HE1 PHE A   9      -1.380  -1.560  -6.737  1.00  0.00           H  
ATOM    149  HE2 PHE A   9      -3.948  -4.470  -4.925  1.00  0.00           H  
ATOM    150  HZ  PHE A   9      -2.413  -3.805  -6.745  1.00  0.00           H  
ATOM    151  N   ILE A  10      -1.486   1.931  -1.881  1.00  0.00           N  
ATOM    152  CA  ILE A  10      -0.433   2.954  -2.058  1.00  0.00           C  
ATOM    153  C   ILE A  10       0.439   3.029  -0.766  1.00  0.00           C  
ATOM    154  O   ILE A  10       1.664   2.996  -0.889  1.00  0.00           O  
ATOM    155  CB  ILE A  10      -1.065   4.282  -2.543  1.00  0.00           C  
ATOM    156  CG1 ILE A  10      -1.746   4.123  -3.935  1.00  0.00           C  
ATOM    157  CG2 ILE A  10      -0.124   5.513  -2.513  1.00  0.00           C  
ATOM    158  CD1 ILE A  10      -0.855   4.074  -5.190  1.00  0.00           C  
ATOM    159  H   ILE A  10      -2.445   2.212  -1.640  1.00  0.00           H  
ATOM    160  HA  ILE A  10       0.173   2.629  -2.887  1.00  0.00           H  
ATOM    161  HB  ILE A  10      -1.858   4.492  -1.816  1.00  0.00           H  
ATOM    162 HG12 ILE A  10      -2.382   3.220  -3.949  1.00  0.00           H  
ATOM    163 HG13 ILE A  10      -2.461   4.934  -4.019  1.00  0.00           H  
ATOM    164 HG21 ILE A  10       0.217   5.738  -1.486  1.00  0.00           H  
ATOM    165 HG22 ILE A  10       0.779   5.358  -3.131  1.00  0.00           H  
ATOM    166 HG23 ILE A  10      -0.632   6.423  -2.883  1.00  0.00           H  
ATOM    167 HD11 ILE A  10      -0.139   3.232  -5.154  1.00  0.00           H  
ATOM    168 HD12 ILE A  10      -0.272   5.004  -5.322  1.00  0.00           H  
ATOM    169 HD13 ILE A  10      -1.465   3.943  -6.102  1.00  0.00           H  
ATOM    170  N   ASN A  11      -0.179   3.128   0.441  1.00  0.00           N  
ATOM    171  CA  ASN A  11       0.561   3.144   1.744  1.00  0.00           C  
ATOM    172  C   ASN A  11       1.420   1.851   1.950  1.00  0.00           C  
ATOM    173  O   ASN A  11       2.532   1.941   2.473  1.00  0.00           O  
ATOM    174  CB  ASN A  11      -0.410   3.366   2.938  1.00  0.00           C  
ATOM    175  CG  ASN A  11      -1.103   4.744   2.984  1.00  0.00           C  
ATOM    176  OD1 ASN A  11      -2.222   4.914   2.501  1.00  0.00           O  
ATOM    177  ND2 ASN A  11      -0.456   5.748   3.558  1.00  0.00           N  
ATOM    178  H   ASN A  11      -1.189   2.937   0.402  1.00  0.00           H  
ATOM    179  HA  ASN A  11       1.277   3.990   1.724  1.00  0.00           H  
ATOM    180  HB2 ASN A  11      -1.188   2.578   2.941  1.00  0.00           H  
ATOM    181  HB3 ASN A  11       0.133   3.211   3.892  1.00  0.00           H  
ATOM    182 HD21 ASN A  11       0.480   5.539   3.922  1.00  0.00           H  
ATOM    183 HD22 ASN A  11      -0.935   6.655   3.572  1.00  0.00           H  
ATOM    184  N   ASN A  12       0.900   0.674   1.526  1.00  0.00           N  
ATOM    185  CA  ASN A  12       1.614  -0.630   1.592  1.00  0.00           C  
ATOM    186  C   ASN A  12       2.880  -0.662   0.663  1.00  0.00           C  
ATOM    187  O   ASN A  12       3.917  -1.185   1.081  1.00  0.00           O  
ATOM    188  CB  ASN A  12       0.596  -1.773   1.288  1.00  0.00           C  
ATOM    189  CG  ASN A  12       0.907  -3.175   1.861  1.00  0.00           C  
ATOM    190  OD1 ASN A  12       0.075  -3.786   2.531  1.00  0.00           O  
ATOM    191  ND2 ASN A  12       2.081  -3.729   1.605  1.00  0.00           N  
ATOM    192  H   ASN A  12       0.001   0.782   1.042  1.00  0.00           H  
ATOM    193  HA  ASN A  12       1.973  -0.768   2.623  1.00  0.00           H  
ATOM    194  HB2 ASN A  12      -0.402  -1.500   1.686  1.00  0.00           H  
ATOM    195  HB3 ASN A  12       0.428  -1.858   0.197  1.00  0.00           H  
ATOM    196 HD21 ASN A  12       2.771  -3.097   1.183  1.00  0.00           H  
ATOM    197 HD22 ASN A  12       2.260  -4.647   2.026  1.00  0.00           H  
ATOM    198  N   ARG A  13       2.802  -0.088  -0.563  1.00  0.00           N  
ATOM    199  CA  ARG A  13       3.939  -0.008  -1.517  1.00  0.00           C  
ATOM    200  C   ARG A  13       5.170   0.821  -1.070  1.00  0.00           C  
ATOM    201  O   ARG A  13       6.257   0.530  -1.575  1.00  0.00           O  
ATOM    202  CB  ARG A  13       3.450   0.408  -2.933  1.00  0.00           C  
ATOM    203  CG  ARG A  13       2.519  -0.585  -3.670  1.00  0.00           C  
ATOM    204  CD  ARG A  13       3.140  -1.967  -3.979  1.00  0.00           C  
ATOM    205  NE  ARG A  13       2.200  -2.882  -4.676  1.00  0.00           N  
ATOM    206  CZ  ARG A  13       1.246  -3.621  -4.071  1.00  0.00           C  
ATOM    207  NH1 ARG A  13       1.003  -3.599  -2.761  1.00  0.00           N  
ATOM    208  NH2 ARG A  13       0.505  -4.412  -4.824  1.00  0.00           N  
ATOM    209  H   ARG A  13       1.886   0.303  -0.792  1.00  0.00           H  
ATOM    210  HA  ARG A  13       4.350  -1.027  -1.555  1.00  0.00           H  
ATOM    211  HB2 ARG A  13       2.935   1.388  -2.868  1.00  0.00           H  
ATOM    212  HB3 ARG A  13       4.318   0.599  -3.590  1.00  0.00           H  
ATOM    213  HG2 ARG A  13       1.594  -0.717  -3.080  1.00  0.00           H  
ATOM    214  HG3 ARG A  13       2.190  -0.116  -4.617  1.00  0.00           H  
ATOM    215  HD2 ARG A  13       4.031  -1.833  -4.620  1.00  0.00           H  
ATOM    216  HD3 ARG A  13       3.518  -2.450  -3.059  1.00  0.00           H  
ATOM    217 HH11 ARG A  13       1.591  -2.976  -2.195  1.00  0.00           H  
ATOM    218 HH12 ARG A  13       0.249  -4.207  -2.423  1.00  0.00           H  
ATOM    219 HH21 ARG A  13       0.708  -4.412  -5.830  1.00  0.00           H  
ATOM    220 HH22 ARG A  13      -0.215  -4.963  -4.342  1.00  0.00           H  
ATOM    221  N   LEU A  14       5.047   1.831  -0.176  1.00  0.00           N  
ATOM    222  CA  LEU A  14       6.214   2.606   0.330  1.00  0.00           C  
ATOM    223  C   LEU A  14       7.185   1.670   1.123  1.00  0.00           C  
ATOM    224  O   LEU A  14       8.398   1.756   0.924  1.00  0.00           O  
ATOM    225  CB  LEU A  14       5.781   3.857   1.153  1.00  0.00           C  
ATOM    226  CG  LEU A  14       5.319   5.137   0.401  1.00  0.00           C  
ATOM    227  CD1 LEU A  14       6.336   5.628  -0.648  1.00  0.00           C  
ATOM    228  CD2 LEU A  14       3.921   5.021  -0.227  1.00  0.00           C  
ATOM    229  H   LEU A  14       4.098   2.085   0.093  1.00  0.00           H  
ATOM    230  HA  LEU A  14       6.780   2.910  -0.561  1.00  0.00           H  
ATOM    231  HB2 LEU A  14       5.004   3.569   1.891  1.00  0.00           H  
ATOM    232  HB3 LEU A  14       6.633   4.169   1.787  1.00  0.00           H  
ATOM    233  HG  LEU A  14       5.246   5.932   1.167  1.00  0.00           H  
ATOM    234 HD11 LEU A  14       6.399   4.941  -1.512  1.00  0.00           H  
ATOM    235 HD12 LEU A  14       6.059   6.622  -1.043  1.00  0.00           H  
ATOM    236 HD13 LEU A  14       7.351   5.714  -0.219  1.00  0.00           H  
ATOM    237 HD21 LEU A  14       3.569   5.991  -0.625  1.00  0.00           H  
ATOM    238 HD22 LEU A  14       3.172   4.692   0.516  1.00  0.00           H  
ATOM    239 HD23 LEU A  14       3.901   4.301  -1.065  1.00  0.00           H  
ATOM    240  N   LEU A  15       6.648   0.781   1.988  1.00  0.00           N  
ATOM    241  CA  LEU A  15       7.432  -0.216   2.755  1.00  0.00           C  
ATOM    242  C   LEU A  15       8.045  -1.299   1.812  1.00  0.00           C  
ATOM    243  O   LEU A  15       9.122  -1.796   2.135  1.00  0.00           O  
ATOM    244  CB  LEU A  15       6.613  -0.873   3.906  1.00  0.00           C  
ATOM    245  CG  LEU A  15       5.949   0.011   5.005  1.00  0.00           C  
ATOM    246  CD1 LEU A  15       6.873   1.120   5.544  1.00  0.00           C  
ATOM    247  CD2 LEU A  15       4.591   0.601   4.578  1.00  0.00           C  
ATOM    248  H   LEU A  15       5.651   0.913   2.155  1.00  0.00           H  
ATOM    249  HA  LEU A  15       8.296   0.312   3.185  1.00  0.00           H  
ATOM    250  HB2 LEU A  15       5.842  -1.541   3.474  1.00  0.00           H  
ATOM    251  HB3 LEU A  15       7.296  -1.569   4.432  1.00  0.00           H  
ATOM    252  HG  LEU A  15       5.731  -0.665   5.853  1.00  0.00           H  
ATOM    253 HD11 LEU A  15       7.095   1.881   4.772  1.00  0.00           H  
ATOM    254 HD12 LEU A  15       7.839   0.709   5.887  1.00  0.00           H  
ATOM    255 HD13 LEU A  15       6.416   1.648   6.400  1.00  0.00           H  
ATOM    256 HD21 LEU A  15       3.911  -0.176   4.182  1.00  0.00           H  
ATOM    257 HD22 LEU A  15       4.069   1.075   5.430  1.00  0.00           H  
ATOM    258 HD23 LEU A  15       4.697   1.376   3.798  1.00  0.00           H  
ATOM    259  N   ASN A  16       7.385  -1.686   0.689  1.00  0.00           N  
ATOM    260  CA  ASN A  16       7.931  -2.663  -0.288  1.00  0.00           C  
ATOM    261  C   ASN A  16       9.103  -2.035  -1.103  1.00  0.00           C  
ATOM    262  O   ASN A  16      10.104  -2.718  -1.323  1.00  0.00           O  
ATOM    263  CB  ASN A  16       6.783  -3.229  -1.173  1.00  0.00           C  
ATOM    264  CG  ASN A  16       6.912  -4.702  -1.601  1.00  0.00           C  
ATOM    265  OD1 ASN A  16       6.080  -5.546  -1.269  1.00  0.00           O  
ATOM    266  ND2 ASN A  16       7.941  -5.030  -2.358  1.00  0.00           N  
ATOM    267  H   ASN A  16       6.483  -1.232   0.511  1.00  0.00           H  
ATOM    268  HA  ASN A  16       8.389  -3.465   0.309  1.00  0.00           H  
ATOM    269  HB2 ASN A  16       5.838  -3.138  -0.622  1.00  0.00           H  
ATOM    270  HB3 ASN A  16       6.618  -2.603  -2.071  1.00  0.00           H  
ATOM    271 HD21 ASN A  16       8.657  -4.298  -2.411  1.00  0.00           H  
ATOM    272 HD22 ASN A  16       8.044  -6.022  -2.600  1.00  0.00           H  
ATOM    273  N   GLU A  17       8.982  -0.763  -1.554  1.00  0.00           N  
ATOM    274  CA  GLU A  17      10.076  -0.056  -2.283  1.00  0.00           C  
ATOM    275  C   GLU A  17      11.361   0.140  -1.386  1.00  0.00           C  
ATOM    276  O   GLU A  17      12.486   0.015  -1.876  1.00  0.00           O  
ATOM    277  CB  GLU A  17       9.656   1.223  -3.051  1.00  0.00           C  
ATOM    278  CG  GLU A  17       9.290   2.453  -2.220  1.00  0.00           C  
ATOM    279  CD  GLU A  17       9.076   3.722  -3.044  1.00  0.00           C  
ATOM    280  OE1 GLU A  17       8.004   4.014  -3.575  1.00  0.00           O  
ATOM    281  OE2 GLU A  17      10.212   4.487  -3.122  1.00  0.00           O  
ATOM    282  H   GLU A  17       8.065  -0.365  -1.334  1.00  0.00           H  
ATOM    283  HA  GLU A  17      10.327  -0.719  -3.099  1.00  0.00           H  
ATOM    284  HB2 GLU A  17      10.479   1.501  -3.734  1.00  0.00           H  
ATOM    285  HB3 GLU A  17       8.799   0.986  -3.711  1.00  0.00           H  
ATOM    286  HG2 GLU A  17       8.365   2.198  -1.719  1.00  0.00           H  
ATOM    287  HG3 GLU A  17      10.025   2.626  -1.417  1.00  0.00           H  
ATOM    288  HE2 GLU A  17      10.945   4.092  -2.644  1.00  0.00           H  
ATOM    289  N   HIS A  18      11.159   0.426  -0.079  1.00  0.00           N  
ATOM    290  CA  HIS A  18      12.223   0.597   0.943  1.00  0.00           C  
ATOM    291  C   HIS A  18      12.858  -0.746   1.407  1.00  0.00           C  
ATOM    292  O   HIS A  18      14.083  -0.886   1.355  1.00  0.00           O  
ATOM    293  CB  HIS A  18      11.655   1.406   2.137  1.00  0.00           C  
ATOM    294  CG  HIS A  18      12.157   2.847   2.199  1.00  0.00           C  
ATOM    295  ND1 HIS A  18      11.422   3.956   1.789  1.00  0.00           N  
ATOM    296  CD2 HIS A  18      13.407   3.239   2.712  1.00  0.00           C  
ATOM    297  CE1 HIS A  18      12.329   4.941   2.105  1.00  0.00           C  
ATOM    298  NE2 HIS A  18      13.538   4.612   2.656  1.00  0.00           N  
ATOM    299  H   HIS A  18      10.170   0.470   0.194  1.00  0.00           H  
ATOM    300  HA  HIS A  18      13.016   1.216   0.520  1.00  0.00           H  
ATOM    301  HB2 HIS A  18      10.564   1.386   2.098  1.00  0.00           H  
ATOM    302  HB3 HIS A  18      11.849   0.912   3.104  1.00  0.00           H  
ATOM    303  HD2 HIS A  18      14.157   2.569   3.106  1.00  0.00           H  
ATOM    304  HE1 HIS A  18      12.086   5.977   1.918  1.00  0.00           H  
ATOM    305  HE2 HIS A  18      14.314   5.215   2.952  1.00  0.00           H  
ATOM    306  N   ALA A  19      12.028  -1.710   1.858  1.00  0.00           N  
ATOM    307  CA  ALA A  19      12.508  -3.038   2.333  1.00  0.00           C  
ATOM    308  C   ALA A  19      13.019  -3.975   1.207  1.00  0.00           C  
ATOM    309  O   ALA A  19      14.189  -4.370   1.235  1.00  0.00           O  
ATOM    310  CB  ALA A  19      11.437  -3.704   3.221  1.00  0.00           C  
ATOM    311  H   ALA A  19      11.028  -1.463   1.770  1.00  0.00           H  
ATOM    312  HA  ALA A  19      13.367  -2.857   3.001  1.00  0.00           H  
ATOM    313  HB1 ALA A  19      11.129  -3.050   4.058  1.00  0.00           H  
ATOM    314  HB2 ALA A  19      11.815  -4.640   3.673  1.00  0.00           H  
ATOM    315  HB3 ALA A  19      10.524  -3.967   2.654  1.00  0.00           H  
ATOM    316  N   HIS A  20      12.160  -4.310   0.226  1.00  0.00           N  
ATOM    317  CA  HIS A  20      12.549  -5.164  -0.927  1.00  0.00           C  
ATOM    318  C   HIS A  20      13.191  -4.300  -2.053  1.00  0.00           C  
ATOM    319  O   HIS A  20      12.573  -3.400  -2.624  1.00  0.00           O  
ATOM    320  CB  HIS A  20      11.346  -5.990  -1.404  1.00  0.00           C  
ATOM    321  CG  HIS A  20      11.751  -7.136  -2.322  1.00  0.00           C  
ATOM    322  ND1 HIS A  20      11.117  -7.450  -3.519  1.00  0.00           N  
ATOM    323  CD2 HIS A  20      12.826  -8.007  -2.078  1.00  0.00           C  
ATOM    324  CE1 HIS A  20      11.898  -8.516  -3.896  1.00  0.00           C  
ATOM    325  NE2 HIS A  20      12.938  -8.923  -3.104  1.00  0.00           N  
ATOM    326  H   HIS A  20      11.226  -3.893   0.340  1.00  0.00           H  
ATOM    327  HA  HIS A  20      13.248  -5.939  -0.591  1.00  0.00           H  
ATOM    328  HB2 HIS A  20      10.787  -6.415  -0.547  1.00  0.00           H  
ATOM    329  HB3 HIS A  20      10.655  -5.312  -1.908  1.00  0.00           H  
ATOM    330  HD2 HIS A  20      13.480  -7.967  -1.219  1.00  0.00           H  
ATOM    331  HE1 HIS A  20      11.690  -9.035  -4.821  1.00  0.00           H  
ATOM    332  HE2 HIS A  20      13.611  -9.687  -3.238  1.00  0.00           H  
TER     333      HIS A  20                                                      
MASTER      133    0    0    1    0    0    0    6  171    1    0    2          
END