HEADER    TOXIN                                   12-DEC-00   1HP9              
TITLE     KAPPA-HEFUTOXINS: A NOVEL CLASS OF POTASSIUM CHANNEL TOXINS FROM      
TITLE    2 SCORPION VENOM                                                       
CAVEAT     1HP9    CHIRALITY ERROR AT THE CD CENTER OF ARG A 21.                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: KAPPA-HEFUTOXIN 1;                                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN THE SCORPION,       
SOURCE   4 HETEROMETRUS FULVIPES                                                
KEYWDS    SCORPION TOXIN, GATING MODIFIER, VOLTAGE-GATED POTASSIUM CHANNEL,     
KEYWDS   2 TOXIN                                                                
EXPDTA    SOLUTION NMR                                                          
MDLTYP    MINIMIZED AVERAGE                                                     
AUTHOR    K.N.SRINIVASAN,V.SIVARAJA,I.HUYS,T.SASAKI,B.CHENG,T.K.S.KUMAR,K.SATO, 
AUTHOR   2 J.TYTGAT,C.YU,C.S.BRIAN CHIA,S.RANGANATHAN,J.H.BOWIE,R.M.KINI,       
AUTHOR   3 P.GOPALAKRISHNAKONE                                                  
REVDAT   4   23-FEB-22 1HP9    1       REMARK                                   
REVDAT   3   24-FEB-09 1HP9    1       VERSN                                    
REVDAT   2   01-APR-03 1HP9    1       JRNL                                     
REVDAT   1   28-AUG-02 1HP9    0                                                
JRNL        AUTH   K.N.SRINIVASAN,V.SIVARAJA,I.HUYS,T.SASAKI,B.CHENG,T.K.KUMAR, 
JRNL        AUTH 2 K.SATO,J.TYTGAT,C.YU,B.C.SAN,S.RANGANATHAN,H.J.BOWIE,        
JRNL        AUTH 3 R.M.KINI,P.GOPALAKRISHNAKONE                                 
JRNL        TITL   KAPPA-HEFUTOXIN1, A NOVEL TOXIN FROM THE SCORPION            
JRNL        TITL 2 HETEROMETRUS FULVIPES WITH UNIQUE STRUCTURE AND FUNCTION.    
JRNL        TITL 3 IMPORTANCE OF THE FUNCTIONAL DIAD IN POTASSIUM CHANNEL       
JRNL        TITL 4 SELECTIVITY.                                                 
JRNL        REF    J.BIOL.CHEM.                  V. 277 30040 2002              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   12034709                                                     
JRNL        DOI    10.1074/JBC.M111258200                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : VNMR 5.3                                             
REMARK   3   AUTHORS     : NULL                                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1HP9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 18-DEC-00.                  
REMARK 100 THE DEPOSITION ID IS D_1000012499.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 310                                
REMARK 210  PH                             : 3.5                                
REMARK 210  IONIC STRENGTH                 : 10                                 
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 18.59MG OF HEFUTOXIN1 WAS          
REMARK 210                                   DISSOLVED IN 0.70ML OF WATER /     
REMARK 210                                   D2O (9:1 BY VOLUME) CONTAINING     
REMARK 210                                   50MM OF PHOSPHATE BUFFER           
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : DQF-COSY                           
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : UNITY                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : MOLECULAR DYNAMICS/SIMULATED       
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 20                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL                               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED BY 2D NMR                      
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 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    HIS A   2   CA  -  CB  -  CG  ANGL. DEV. = -13.3 DEGREES          
REMARK 500    ARG A  10   CG  -  CD  -  NE  ANGL. DEV. = -13.7 DEGREES          
REMARK 500    ARG A  10   NE  -  CZ  -  NH2 ANGL. DEV. =  -5.4 DEGREES          
REMARK 500    ARG A  21   CG  -  CD  -  NE  ANGL. DEV. =  21.2 DEGREES          
REMARK 500    ARG A  21   CD  -  NE  -  CZ  ANGL. DEV. =  -9.3 DEGREES          
REMARK 500    ARG A  21   NE  -  CZ  -  NH1 ANGL. DEV. =  -8.1 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    HIS A   2       89.03     73.34                                   
REMARK 500    ARG A   6      -98.67    -94.84                                   
REMARK 500    GLU A  11      -71.49    -70.05                                   
REMARK 500    ARG A  21      -75.23    -90.38                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 GLY A    1     HIS A    2                  125.44                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    ARG A  21         0.34    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  1HP9 A    1    22  UNP    P82850   TX1_HETFU        1     22             
SEQRES   1 A   22  GLY HIS ALA CYS TYR ARG ASN CYS TRP ARG GLU GLY ASN          
SEQRES   2 A   22  ASP GLU GLU THR CYS LYS GLU ARG CYS                          
HELIX    1   1 ARG A    6  ASN A   13  1                                   8    
HELIX    2   2 GLU A   16  CYS A   22  1                                   7    
SSBOND   1 CYS A    4    CYS A   22                          1555   1555  2.00  
SSBOND   2 CYS A    8    CYS A   18                          1555   1555  2.04  
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   GLY A   1     -13.608  -2.380  -1.850  1.00  2.00           N  
ATOM      2  CA  GLY A   1     -12.456  -2.368  -2.703  1.00  1.20           C  
ATOM      3  C   GLY A   1     -11.469  -1.817  -1.738  1.00  1.18           C  
ATOM      4  O   GLY A   1     -11.802  -0.903  -0.997  1.00  2.21           O  
ATOM      5  H1  GLY A   1     -13.408  -3.141  -1.172  1.00  2.32           H  
ATOM      6  H2  GLY A   1     -14.507  -2.501  -2.355  1.00  2.35           H  
ATOM      7  H3  GLY A   1     -13.525  -1.468  -1.335  1.00  2.65           H  
ATOM      8  HA2 GLY A   1     -12.201  -3.376  -3.036  1.00  1.45           H  
ATOM      9  HA3 GLY A   1     -12.580  -1.688  -3.549  1.00  1.63           H  
ATOM     10  N   HIS A   2     -10.330  -2.458  -1.847  1.00  0.88           N  
ATOM     11  CA  HIS A   2      -9.154  -1.697  -2.081  1.00  1.53           C  
ATOM     12  C   HIS A   2      -8.595  -0.896  -0.953  1.00  0.98           C  
ATOM     13  O   HIS A   2      -8.824   0.299  -0.803  1.00  1.29           O  
ATOM     14  CB  HIS A   2      -9.342  -0.770  -3.279  1.00  2.54           C  
ATOM     15  CG  HIS A   2      -8.324  -1.307  -4.188  1.00  3.26           C  
ATOM     16  ND1 HIS A   2      -8.659  -1.925  -5.322  1.00  4.14           N  
ATOM     17  CD2 HIS A   2      -6.947  -1.372  -3.958  1.00  3.72           C  
ATOM     18  CE1 HIS A   2      -7.493  -2.373  -5.800  1.00  4.83           C  
ATOM     19  NE2 HIS A   2      -6.459  -2.051  -5.005  1.00  4.68           N  
ATOM     20  H   HIS A   2     -10.252  -3.314  -2.353  1.00  1.22           H  
ATOM     21  HA  HIS A   2      -8.466  -2.534  -2.249  1.00  2.13           H  
ATOM     22  HB2 HIS A   2     -10.313  -0.856  -3.759  1.00  2.83           H  
ATOM     23  HB3 HIS A   2      -9.156   0.291  -3.102  1.00  2.94           H  
ATOM     24  HD1 HIS A   2      -9.554  -2.056  -5.694  1.00  4.44           H  
ATOM     25  HD2 HIS A   2      -6.419  -1.039  -3.072  1.00  3.67           H  
ATOM     26  HE1 HIS A   2      -7.417  -2.939  -6.713  1.00  5.64           H  
ATOM     27  N   ALA A   3      -7.747  -1.639  -0.262  1.00  0.72           N  
ATOM     28  CA  ALA A   3      -6.853  -0.948   0.613  1.00  0.46           C  
ATOM     29  C   ALA A   3      -5.416  -1.318   0.315  1.00  0.40           C  
ATOM     30  O   ALA A   3      -4.503  -0.691   0.832  1.00  0.36           O  
ATOM     31  CB  ALA A   3      -7.328  -1.230   2.021  1.00  1.02           C  
ATOM     32  H   ALA A   3      -7.758  -2.635  -0.330  1.00  1.19           H  
ATOM     33  HA  ALA A   3      -6.914   0.109   0.396  1.00  0.56           H  
ATOM     34  HB1 ALA A   3      -6.718  -1.994   2.501  1.00  1.49           H  
ATOM     35  HB2 ALA A   3      -8.360  -1.582   1.993  1.00  1.70           H  
ATOM     36  HB3 ALA A   3      -7.310  -0.311   2.602  1.00  1.40           H  
ATOM     37  N   CYS A   4      -5.276  -2.306  -0.590  1.00  0.45           N  
ATOM     38  CA  CYS A   4      -3.943  -2.770  -0.896  1.00  0.46           C  
ATOM     39  C   CYS A   4      -3.101  -1.665  -1.551  1.00  0.37           C  
ATOM     40  O   CYS A   4      -1.921  -1.806  -1.683  1.00  0.40           O  
ATOM     41  CB  CYS A   4      -4.021  -3.925  -1.864  1.00  0.61           C  
ATOM     42  SG  CYS A   4      -4.564  -3.287  -3.453  1.00  0.61           S  
ATOM     43  H   CYS A   4      -5.988  -2.725  -1.151  1.00  0.52           H  
ATOM     44  HA  CYS A   4      -3.478  -3.115   0.027  1.00  0.50           H  
ATOM     45  HB2 CYS A   4      -3.024  -4.349  -1.920  1.00  0.66           H  
ATOM     46  HB3 CYS A   4      -4.681  -4.730  -1.549  1.00  0.71           H  
ATOM     47  N   TYR A   5      -3.728  -0.557  -1.958  1.00  0.34           N  
ATOM     48  CA  TYR A   5      -2.939   0.556  -2.474  1.00  0.39           C  
ATOM     49  C   TYR A   5      -3.210   1.835  -1.742  1.00  0.38           C  
ATOM     50  O   TYR A   5      -2.758   2.885  -2.146  1.00  0.71           O  
ATOM     51  CB  TYR A   5      -3.314   0.783  -3.947  1.00  0.50           C  
ATOM     52  CG  TYR A   5      -2.246   0.394  -4.924  1.00  0.55           C  
ATOM     53  CD1 TYR A   5      -1.069  -0.261  -4.555  1.00  1.35           C  
ATOM     54  CD2 TYR A   5      -2.438   0.726  -6.259  1.00  1.19           C  
ATOM     55  CE1 TYR A   5      -0.096  -0.545  -5.493  1.00  1.39           C  
ATOM     56  CE2 TYR A   5      -1.472   0.417  -7.201  1.00  1.30           C  
ATOM     57  CZ  TYR A   5      -0.303  -0.212  -6.818  1.00  0.83           C  
ATOM     58  OH  TYR A   5       0.625  -0.493  -7.789  1.00  1.02           O  
ATOM     59  H   TYR A   5      -4.717  -0.575  -2.032  1.00  0.35           H  
ATOM     60  HA  TYR A   5      -1.883   0.419  -2.249  1.00  0.42           H  
ATOM     61  HB2 TYR A   5      -4.229   0.243  -4.189  1.00  0.60           H  
ATOM     62  HB3 TYR A   5      -3.547   1.831  -4.153  1.00  0.56           H  
ATOM     63  HD1 TYR A   5      -0.822  -0.588  -3.556  1.00  2.16           H  
ATOM     64  HD2 TYR A   5      -3.336   1.231  -6.572  1.00  1.97           H  
ATOM     65  HE1 TYR A   5       0.820  -1.015  -5.171  1.00  2.19           H  
ATOM     66  HE2 TYR A   5      -1.602   0.659  -8.242  1.00  2.11           H  
ATOM     67  HH  TYR A   5       0.212  -0.568  -8.635  1.00  1.04           H  
ATOM     68  N   ARG A   6      -4.024   1.721  -0.705  1.00  0.43           N  
ATOM     69  CA  ARG A   6      -4.224   2.852   0.157  1.00  0.50           C  
ATOM     70  C   ARG A   6      -3.299   2.790   1.340  1.00  0.44           C  
ATOM     71  O   ARG A   6      -2.167   3.194   1.307  1.00  0.51           O  
ATOM     72  CB  ARG A   6      -5.663   2.731   0.584  1.00  0.55           C  
ATOM     73  CG  ARG A   6      -6.497   3.341  -0.500  1.00  0.92           C  
ATOM     74  CD  ARG A   6      -6.906   4.664   0.060  1.00  1.41           C  
ATOM     75  NE  ARG A   6      -7.655   5.263  -1.005  1.00  1.71           N  
ATOM     76  CZ  ARG A   6      -8.861   5.773  -0.771  1.00  2.33           C  
ATOM     77  NH1 ARG A   6      -9.384   5.692   0.446  1.00  3.31           N  
ATOM     78  NH2 ARG A   6      -9.526   6.351  -1.750  1.00  2.52           N  
ATOM     79  H   ARG A   6      -4.488   0.855  -0.541  1.00  0.69           H  
ATOM     80  HA  ARG A   6      -4.021   3.786  -0.378  1.00  0.62           H  
ATOM     81  HB2 ARG A   6      -5.908   1.696   0.739  1.00  0.86           H  
ATOM     82  HB3 ARG A   6      -5.871   3.206   1.546  1.00  0.69           H  
ATOM     83  HG2 ARG A   6      -5.944   3.495  -1.432  1.00  1.36           H  
ATOM     84  HG3 ARG A   6      -7.361   2.724  -0.744  1.00  1.39           H  
ATOM     85  HD2 ARG A   6      -7.480   4.467   0.967  1.00  1.77           H  
ATOM     86  HD3 ARG A   6      -6.063   5.311   0.322  1.00  2.03           H  
ATOM     87  HE  ARG A   6      -7.157   5.154  -1.874  1.00  2.01           H  
ATOM     88 HH11 ARG A   6      -8.774   5.462   1.215  1.00  3.64           H  
ATOM     89 HH12 ARG A   6     -10.360   5.813   0.607  1.00  3.93           H  
ATOM     90 HH21 ARG A   6      -9.282   6.176  -2.706  1.00  2.40           H  
ATOM     91 HH22 ARG A   6     -10.267   6.982  -1.537  1.00  3.18           H  
ATOM     92  N   ASN A   7      -3.861   2.309   2.449  1.00  0.45           N  
ATOM     93  CA  ASN A   7      -3.023   2.380   3.624  1.00  0.48           C  
ATOM     94  C   ASN A   7      -2.018   1.244   3.637  1.00  0.38           C  
ATOM     95  O   ASN A   7      -1.228   1.142   4.553  1.00  0.38           O  
ATOM     96  CB  ASN A   7      -3.847   2.389   4.895  1.00  0.60           C  
ATOM     97  CG  ASN A   7      -4.539   3.747   5.016  1.00  0.96           C  
ATOM     98  OD1 ASN A   7      -3.974   4.818   4.848  1.00  1.36           O  
ATOM     99  ND2 ASN A   7      -5.850   3.643   5.198  1.00  1.65           N  
ATOM    100  H   ASN A   7      -4.762   1.892   2.452  1.00  0.51           H  
ATOM    101  HA  ASN A   7      -2.482   3.315   3.563  1.00  0.55           H  
ATOM    102  HB2 ASN A   7      -4.570   1.574   4.862  1.00  0.87           H  
ATOM    103  HB3 ASN A   7      -3.210   2.236   5.767  1.00  0.50           H  
ATOM    104 HD21 ASN A   7      -6.255   2.744   5.326  1.00  2.17           H  
ATOM    105 HD22 ASN A   7      -6.331   4.517   5.204  1.00  1.90           H  
ATOM    106  N   CYS A   8      -2.101   0.411   2.575  1.00  0.32           N  
ATOM    107  CA  CYS A   8      -1.204  -0.729   2.453  1.00  0.29           C  
ATOM    108  C   CYS A   8       0.235  -0.341   2.833  1.00  0.26           C  
ATOM    109  O   CYS A   8       0.883  -0.926   3.699  1.00  0.38           O  
ATOM    110  CB  CYS A   8      -1.321  -1.251   1.026  1.00  0.27           C  
ATOM    111  SG  CYS A   8      -0.303  -2.680   0.678  1.00  0.33           S  
ATOM    112  H   CYS A   8      -2.692   0.571   1.789  1.00  0.35           H  
ATOM    113  HA  CYS A   8      -1.563  -1.478   3.153  1.00  0.36           H  
ATOM    114  HB2 CYS A   8      -2.348  -1.551   0.890  1.00  0.36           H  
ATOM    115  HB3 CYS A   8      -1.110  -0.476   0.285  1.00  0.34           H  
ATOM    116  N   TRP A   9       0.618   0.799   2.228  1.00  0.28           N  
ATOM    117  CA  TRP A   9       1.976   1.236   2.453  1.00  0.31           C  
ATOM    118  C   TRP A   9       2.066   2.033   3.748  1.00  0.28           C  
ATOM    119  O   TRP A   9       2.972   1.917   4.557  1.00  0.28           O  
ATOM    120  CB  TRP A   9       2.497   1.912   1.189  1.00  0.42           C  
ATOM    121  CG  TRP A   9       2.183   3.385   1.160  1.00  0.74           C  
ATOM    122  CD1 TRP A   9       3.000   4.322   1.781  1.00  1.56           C  
ATOM    123  CD2 TRP A   9       1.102   4.121   0.542  1.00  0.62           C  
ATOM    124  NE1 TRP A   9       2.480   5.550   1.612  1.00  1.95           N  
ATOM    125  CE2 TRP A   9       1.293   5.478   0.902  1.00  1.36           C  
ATOM    126  CE3 TRP A   9      -0.010   3.772  -0.175  1.00  0.55           C  
ATOM    127  CZ2 TRP A   9       0.437   6.447   0.458  1.00  1.43           C  
ATOM    128  CZ3 TRP A   9      -0.889   4.771  -0.613  1.00  0.59           C  
ATOM    129  CH2 TRP A   9      -0.692   6.099  -0.270  1.00  0.79           C  
ATOM    130  H   TRP A   9       0.038   1.327   1.613  1.00  0.38           H  
ATOM    131  HA  TRP A   9       2.582   0.361   2.625  1.00  0.37           H  
ATOM    132  HB2 TRP A   9       3.576   1.833   1.249  1.00  0.70           H  
ATOM    133  HB3 TRP A   9       2.187   1.385   0.286  1.00  0.67           H  
ATOM    134  HD1 TRP A   9       3.913   4.069   2.305  1.00  1.90           H  
ATOM    135  HE1 TRP A   9       2.934   6.356   1.916  1.00  2.57           H  
ATOM    136  HE3 TRP A   9      -0.183   2.740  -0.439  1.00  1.04           H  
ATOM    137  HZ2 TRP A   9       0.622   7.475   0.705  1.00  2.04           H  
ATOM    138  HZ3 TRP A   9      -1.770   4.537  -1.168  1.00  1.03           H  
ATOM    139  HH2 TRP A   9      -1.387   6.847  -0.611  1.00  0.87           H  
ATOM    140  N   ARG A  10       0.997   2.799   3.959  1.00  0.34           N  
ATOM    141  CA  ARG A  10       0.999   3.668   5.111  1.00  0.38           C  
ATOM    142  C   ARG A  10       1.170   2.981   6.452  1.00  0.30           C  
ATOM    143  O   ARG A  10       1.489   3.614   7.443  1.00  0.35           O  
ATOM    144  CB  ARG A  10      -0.341   4.357   5.132  1.00  0.50           C  
ATOM    145  CG  ARG A  10      -0.085   5.804   4.990  1.00  0.75           C  
ATOM    146  CD  ARG A  10      -1.374   6.546   5.134  1.00  1.62           C  
ATOM    147  NE  ARG A  10      -0.850   7.873   5.068  1.00  2.11           N  
ATOM    148  CZ  ARG A  10      -1.022   8.795   6.001  1.00  2.68           C  
ATOM    149  NH1 ARG A  10      -1.917   8.627   6.972  1.00  2.93           N  
ATOM    150  NH2 ARG A  10      -0.239   9.852   5.888  1.00  3.47           N  
ATOM    151  H   ARG A  10       0.254   2.807   3.294  1.00  0.39           H  
ATOM    152  HA  ARG A  10       1.842   4.351   4.978  1.00  0.45           H  
ATOM    153  HB2 ARG A  10      -0.913   4.084   4.266  1.00  0.58           H  
ATOM    154  HB3 ARG A  10      -0.948   4.151   6.020  1.00  0.79           H  
ATOM    155  HG2 ARG A  10       0.633   6.114   5.755  1.00  1.12           H  
ATOM    156  HG3 ARG A  10       0.375   5.995   4.016  1.00  1.21           H  
ATOM    157  HD2 ARG A  10      -2.053   6.384   4.297  1.00  2.11           H  
ATOM    158  HD3 ARG A  10      -1.857   6.309   6.085  1.00  2.09           H  
ATOM    159  HE  ARG A  10      -0.116   7.898   4.382  1.00  2.43           H  
ATOM    160 HH11 ARG A  10      -2.391   7.741   7.007  1.00  2.76           H  
ATOM    161 HH12 ARG A  10      -2.118   9.323   7.659  1.00  3.60           H  
ATOM    162 HH21 ARG A  10       0.500   9.789   5.211  1.00  3.73           H  
ATOM    163 HH22 ARG A  10      -0.324  10.676   6.445  1.00  4.04           H  
ATOM    164  N   GLU A  11       0.872   1.690   6.424  1.00  0.25           N  
ATOM    165  CA  GLU A  11       1.064   0.906   7.613  1.00  0.29           C  
ATOM    166  C   GLU A  11       2.555   0.729   7.902  1.00  0.33           C  
ATOM    167  O   GLU A  11       3.085   1.265   8.861  1.00  0.41           O  
ATOM    168  CB  GLU A  11       0.273  -0.391   7.415  1.00  0.36           C  
ATOM    169  CG  GLU A  11      -1.106  -0.178   8.050  1.00  0.68           C  
ATOM    170  CD  GLU A  11      -2.134  -1.239   7.667  1.00  0.98           C  
ATOM    171  OE1 GLU A  11      -2.814  -1.082   6.645  1.00  1.70           O  
ATOM    172  OE2 GLU A  11      -2.255  -2.197   8.421  1.00  1.56           O  
ATOM    173  H   GLU A  11       0.540   1.277   5.574  1.00  0.25           H  
ATOM    174  HA  GLU A  11       0.656   1.482   8.448  1.00  0.33           H  
ATOM    175  HB2 GLU A  11       0.181  -0.614   6.348  1.00  0.42           H  
ATOM    176  HB3 GLU A  11       0.779  -1.247   7.863  1.00  0.50           H  
ATOM    177  HG2 GLU A  11      -0.971  -0.175   9.134  1.00  1.26           H  
ATOM    178  HG3 GLU A  11      -1.499   0.801   7.779  1.00  1.27           H  
ATOM    179  N   GLY A  12       3.199  -0.081   7.071  1.00  0.34           N  
ATOM    180  CA  GLY A  12       4.612  -0.323   7.318  1.00  0.43           C  
ATOM    181  C   GLY A  12       5.273  -0.887   6.073  1.00  0.39           C  
ATOM    182  O   GLY A  12       6.008  -1.859   6.153  1.00  0.56           O  
ATOM    183  H   GLY A  12       2.723  -0.428   6.267  1.00  0.34           H  
ATOM    184  HA2 GLY A  12       5.105   0.602   7.621  1.00  0.46           H  
ATOM    185  HA3 GLY A  12       4.675  -1.056   8.124  1.00  0.53           H  
ATOM    186  N   ASN A  13       4.892  -0.290   4.931  1.00  0.44           N  
ATOM    187  CA  ASN A  13       5.444  -0.738   3.654  1.00  0.40           C  
ATOM    188  C   ASN A  13       5.622   0.519   2.798  1.00  0.42           C  
ATOM    189  O   ASN A  13       5.168   1.590   3.191  1.00  0.57           O  
ATOM    190  CB  ASN A  13       4.515  -1.751   2.960  1.00  0.39           C  
ATOM    191  CG  ASN A  13       4.227  -3.005   3.799  1.00  0.50           C  
ATOM    192  OD1 ASN A  13       4.927  -4.014   3.819  1.00  0.74           O  
ATOM    193  ND2 ASN A  13       3.147  -2.874   4.578  1.00  0.63           N  
ATOM    194  H   ASN A  13       4.358   0.563   4.911  1.00  0.64           H  
ATOM    195  HA  ASN A  13       6.430  -1.173   3.827  1.00  0.42           H  
ATOM    196  HB2 ASN A  13       3.564  -1.317   2.680  1.00  0.48           H  
ATOM    197  HB3 ASN A  13       4.968  -2.046   2.030  1.00  0.48           H  
ATOM    198 HD21 ASN A  13       2.575  -2.065   4.424  1.00  0.69           H  
ATOM    199 HD22 ASN A  13       2.989  -3.644   5.176  1.00  0.81           H  
ATOM    200  N   ASP A  14       6.262   0.342   1.643  1.00  0.35           N  
ATOM    201  CA  ASP A  14       6.547   1.445   0.738  1.00  0.42           C  
ATOM    202  C   ASP A  14       5.491   1.435  -0.356  1.00  0.39           C  
ATOM    203  O   ASP A  14       4.676   0.528  -0.465  1.00  0.33           O  
ATOM    204  CB  ASP A  14       7.939   1.272   0.109  1.00  0.46           C  
ATOM    205  CG  ASP A  14       9.018   1.465   1.193  1.00  0.75           C  
ATOM    206  OD1 ASP A  14       9.057   2.532   1.817  1.00  1.54           O  
ATOM    207  OD2 ASP A  14       9.795   0.543   1.425  1.00  1.24           O  
ATOM    208  H   ASP A  14       6.585  -0.569   1.384  1.00  0.33           H  
ATOM    209  HA  ASP A  14       6.492   2.386   1.292  1.00  0.52           H  
ATOM    210  HB2 ASP A  14       8.031   0.283  -0.346  1.00  0.50           H  
ATOM    211  HB3 ASP A  14       8.125   2.000  -0.682  1.00  0.66           H  
ATOM    212  N   GLU A  15       5.558   2.504  -1.169  1.00  0.49           N  
ATOM    213  CA  GLU A  15       4.566   2.650  -2.234  1.00  0.52           C  
ATOM    214  C   GLU A  15       4.763   1.634  -3.364  1.00  0.44           C  
ATOM    215  O   GLU A  15       3.918   1.437  -4.231  1.00  0.50           O  
ATOM    216  CB  GLU A  15       4.589   4.089  -2.777  1.00  0.67           C  
ATOM    217  CG  GLU A  15       3.256   4.763  -2.430  1.00  1.06           C  
ATOM    218  CD  GLU A  15       3.220   6.262  -2.723  1.00  1.86           C  
ATOM    219  OE1 GLU A  15       4.151   6.954  -2.336  1.00  2.75           O  
ATOM    220  OE2 GLU A  15       2.253   6.755  -3.309  1.00  2.14           O  
ATOM    221  H   GLU A  15       6.308   3.158  -1.044  1.00  0.56           H  
ATOM    222  HA  GLU A  15       3.597   2.417  -1.789  1.00  0.53           H  
ATOM    223  HB2 GLU A  15       5.431   4.638  -2.353  1.00  0.86           H  
ATOM    224  HB3 GLU A  15       4.745   4.112  -3.859  1.00  0.95           H  
ATOM    225  HG2 GLU A  15       2.454   4.251  -2.963  1.00  1.31           H  
ATOM    226  HG3 GLU A  15       3.077   4.634  -1.365  1.00  1.62           H  
ATOM    227  N   GLU A  16       5.940   1.007  -3.315  1.00  0.37           N  
ATOM    228  CA  GLU A  16       6.230   0.003  -4.307  1.00  0.35           C  
ATOM    229  C   GLU A  16       5.924  -1.384  -3.711  1.00  0.26           C  
ATOM    230  O   GLU A  16       5.572  -2.317  -4.405  1.00  0.26           O  
ATOM    231  CB  GLU A  16       7.676   0.190  -4.738  1.00  0.43           C  
ATOM    232  CG  GLU A  16       8.661  -0.014  -3.574  1.00  0.90           C  
ATOM    233  CD  GLU A  16      10.039  -0.451  -4.090  1.00  1.51           C  
ATOM    234  OE1 GLU A  16      10.104  -1.361  -4.915  1.00  2.16           O  
ATOM    235  OE2 GLU A  16      11.040   0.109  -3.656  1.00  1.94           O  
ATOM    236  H   GLU A  16       6.569   1.136  -2.553  1.00  0.40           H  
ATOM    237  HA  GLU A  16       5.600   0.156  -5.185  1.00  0.38           H  
ATOM    238  HB2 GLU A  16       7.866  -0.492  -5.567  1.00  0.79           H  
ATOM    239  HB3 GLU A  16       7.809   1.194  -5.148  1.00  0.69           H  
ATOM    240  HG2 GLU A  16       8.748   0.895  -2.978  1.00  1.25           H  
ATOM    241  HG3 GLU A  16       8.337  -0.801  -2.899  1.00  1.36           H  
ATOM    242  N   THR A  17       5.997  -1.496  -2.379  1.00  0.24           N  
ATOM    243  CA  THR A  17       5.827  -2.814  -1.783  1.00  0.22           C  
ATOM    244  C   THR A  17       4.497  -3.472  -2.185  1.00  0.18           C  
ATOM    245  O   THR A  17       4.412  -4.612  -2.636  1.00  0.23           O  
ATOM    246  CB  THR A  17       5.809  -2.648  -0.271  1.00  0.27           C  
ATOM    247  OG1 THR A  17       6.963  -1.976   0.157  1.00  0.38           O  
ATOM    248  CG2 THR A  17       5.601  -3.996   0.438  1.00  0.40           C  
ATOM    249  H   THR A  17       6.204  -0.722  -1.782  1.00  0.27           H  
ATOM    250  HA  THR A  17       6.662  -3.429  -2.122  1.00  0.28           H  
ATOM    251  HB  THR A  17       4.984  -1.978  -0.021  1.00  0.32           H  
ATOM    252  HG1 THR A  17       7.715  -2.468  -0.142  1.00  0.95           H  
ATOM    253 HG21 THR A  17       4.573  -4.336   0.304  1.00  1.09           H  
ATOM    254 HG22 THR A  17       5.787  -3.937   1.506  1.00  0.96           H  
ATOM    255 HG23 THR A  17       6.257  -4.763   0.029  1.00  1.09           H  
ATOM    256  N   CYS A  18       3.448  -2.667  -1.971  1.00  0.26           N  
ATOM    257  CA  CYS A  18       2.115  -3.146  -2.273  1.00  0.29           C  
ATOM    258  C   CYS A  18       1.966  -3.482  -3.738  1.00  0.26           C  
ATOM    259  O   CYS A  18       1.169  -4.321  -4.125  1.00  0.30           O  
ATOM    260  CB  CYS A  18       1.122  -2.061  -1.927  1.00  0.41           C  
ATOM    261  SG  CYS A  18       1.272  -1.698  -0.162  1.00  0.97           S  
ATOM    262  H   CYS A  18       3.568  -1.768  -1.544  1.00  0.36           H  
ATOM    263  HA  CYS A  18       1.938  -4.046  -1.687  1.00  0.33           H  
ATOM    264  HB2 CYS A  18       1.297  -1.157  -2.515  1.00  0.54           H  
ATOM    265  HB3 CYS A  18       0.133  -2.428  -2.173  1.00  0.44           H  
ATOM    266  N   LYS A  19       2.790  -2.766  -4.502  1.00  0.26           N  
ATOM    267  CA  LYS A  19       2.814  -2.952  -5.919  1.00  0.31           C  
ATOM    268  C   LYS A  19       3.043  -4.402  -6.354  1.00  0.29           C  
ATOM    269  O   LYS A  19       2.365  -4.934  -7.227  1.00  0.36           O  
ATOM    270  CB  LYS A  19       3.935  -2.098  -6.486  1.00  0.39           C  
ATOM    271  CG  LYS A  19       3.487  -1.743  -7.847  1.00  0.62           C  
ATOM    272  CD  LYS A  19       4.559  -1.229  -8.746  1.00  1.22           C  
ATOM    273  CE  LYS A  19       3.921  -1.495 -10.089  1.00  1.60           C  
ATOM    274  NZ  LYS A  19       4.635  -0.882 -11.155  1.00  2.37           N  
ATOM    275  H   LYS A  19       3.443  -2.110  -4.126  1.00  0.28           H  
ATOM    276  HA  LYS A  19       1.834  -2.635  -6.279  1.00  0.39           H  
ATOM    277  HB2 LYS A  19       4.092  -1.179  -5.927  1.00  0.40           H  
ATOM    278  HB3 LYS A  19       4.887  -2.634  -6.544  1.00  0.47           H  
ATOM    279  HG2 LYS A  19       3.015  -2.631  -8.278  1.00  1.02           H  
ATOM    280  HG3 LYS A  19       2.733  -0.978  -7.754  1.00  1.29           H  
ATOM    281  HD2 LYS A  19       4.746  -0.175  -8.521  1.00  1.93           H  
ATOM    282  HD3 LYS A  19       5.498  -1.770  -8.606  1.00  1.66           H  
ATOM    283  HE2 LYS A  19       3.888  -2.574 -10.263  1.00  2.02           H  
ATOM    284  HE3 LYS A  19       2.894  -1.118 -10.112  1.00  1.89           H  
ATOM    285  HZ1 LYS A  19       4.153  -1.188 -12.018  1.00  2.74           H  
ATOM    286  HZ2 LYS A  19       5.611  -1.223 -11.060  1.00  2.56           H  
ATOM    287  HZ3 LYS A  19       4.568   0.142 -10.994  1.00  3.01           H  
ATOM    288  N   GLU A  20       4.052  -5.002  -5.718  1.00  0.31           N  
ATOM    289  CA  GLU A  20       4.377  -6.376  -6.058  1.00  0.40           C  
ATOM    290  C   GLU A  20       3.280  -7.334  -5.577  1.00  0.52           C  
ATOM    291  O   GLU A  20       3.163  -8.470  -6.016  1.00  1.18           O  
ATOM    292  CB  GLU A  20       5.724  -6.725  -5.427  1.00  0.49           C  
ATOM    293  CG  GLU A  20       6.812  -5.678  -5.749  1.00  0.52           C  
ATOM    294  CD  GLU A  20       8.077  -6.362  -6.315  1.00  1.11           C  
ATOM    295  OE1 GLU A  20       8.725  -7.130  -5.600  1.00  1.96           O  
ATOM    296  OE2 GLU A  20       8.386  -6.164  -7.493  1.00  1.42           O  
ATOM    297  H   GLU A  20       4.641  -4.454  -5.115  1.00  0.32           H  
ATOM    298  HA  GLU A  20       4.443  -6.444  -7.145  1.00  0.48           H  
ATOM    299  HB2 GLU A  20       5.625  -6.814  -4.345  1.00  0.58           H  
ATOM    300  HB3 GLU A  20       6.017  -7.715  -5.781  1.00  0.59           H  
ATOM    301  HG2 GLU A  20       6.464  -4.944  -6.478  1.00  0.64           H  
ATOM    302  HG3 GLU A  20       7.053  -5.096  -4.856  1.00  0.72           H  
ATOM    303  N   ARG A  21       2.499  -6.832  -4.616  1.00  0.41           N  
ATOM    304  CA  ARG A  21       1.462  -7.676  -4.066  1.00  0.36           C  
ATOM    305  C   ARG A  21       0.137  -7.570  -4.781  1.00  0.48           C  
ATOM    306  O   ARG A  21      -0.296  -8.512  -5.424  1.00  1.21           O  
ATOM    307  CB  ARG A  21       1.365  -7.378  -2.594  1.00  0.57           C  
ATOM    308  CG  ARG A  21       2.448  -8.255  -1.916  1.00  0.55           C  
ATOM    309  CD  ARG A  21       2.454  -8.075  -0.405  1.00  1.11           C  
ATOM    310  NE  ARG A  21       3.220  -7.233   0.485  1.00  1.25           N  
ATOM    311  CZ  ARG A  21       3.313  -7.691   1.717  1.00  1.89           C  
ATOM    312  NH1 ARG A  21       4.275  -8.570   1.847  1.00  2.62           N  
ATOM    313  NH2 ARG A  21       2.476  -7.326   2.691  1.00  2.40           N  
ATOM    314  H   ARG A  21       2.672  -5.900  -4.279  1.00  0.89           H  
ATOM    315  HA  ARG A  21       1.752  -8.719  -4.187  1.00  0.59           H  
ATOM    316  HB2 ARG A  21       1.525  -6.307  -2.417  1.00  1.10           H  
ATOM    317  HB3 ARG A  21       0.378  -7.589  -2.171  1.00  1.05           H  
ATOM    318  HG2 ARG A  21       2.125  -9.283  -2.097  1.00  1.16           H  
ATOM    319  HG3 ARG A  21       3.417  -8.147  -2.404  1.00  1.24           H  
ATOM    320  HD2 ARG A  21       1.544  -8.456   0.045  1.00  1.63           H  
ATOM    321  HD3 ARG A  21       2.280  -7.054  -0.666  1.00  1.99           H  
ATOM    322  HE  ARG A  21       3.486  -6.275   0.313  1.00  1.51           H  
ATOM    323 HH11 ARG A  21       4.746  -8.791   0.990  1.00  2.89           H  
ATOM    324 HH12 ARG A  21       4.558  -8.973   2.702  1.00  3.19           H  
ATOM    325 HH21 ARG A  21       1.722  -6.698   2.470  1.00  2.56           H  
ATOM    326 HH22 ARG A  21       2.598  -7.638   3.625  1.00  2.98           H  
ATOM    327  N   CYS A  22      -0.523  -6.449  -4.494  1.00  0.52           N  
ATOM    328  CA  CYS A  22      -1.849  -6.241  -5.031  1.00  0.57           C  
ATOM    329  C   CYS A  22      -1.833  -6.120  -6.548  1.00  1.31           C  
ATOM    330  O   CYS A  22      -0.970  -5.407  -7.050  1.00  2.05           O  
ATOM    331  CB  CYS A  22      -2.371  -4.916  -4.521  1.00  0.82           C  
ATOM    332  SG  CYS A  22      -4.188  -4.874  -4.606  1.00  0.60           S  
ATOM    333  OXT CYS A  22      -2.701  -6.699  -7.195  1.00  1.70           O  
ATOM    334  H   CYS A  22      -0.043  -5.726  -3.989  1.00  1.05           H  
ATOM    335  HA  CYS A  22      -2.469  -7.077  -4.696  1.00  0.82           H  
ATOM    336  HB2 CYS A  22      -2.033  -4.830  -3.500  1.00  1.22           H  
ATOM    337  HB3 CYS A  22      -1.928  -4.059  -5.034  1.00  1.38           H  
TER     338      CYS A  22                                                      
CONECT   42  332                                                                
CONECT  111  261                                                                
CONECT  261  111                                                                
CONECT  332   42                                                                
MASTER      140    0    0    2    0    0    0    6  183    1    4    2          
END