HEADER    DE NOVO PROTEIN                         27-MAY-11   2LDJ              
TITLE     1H CHEMICAL SHIFT ASSIGNMENTS AND STRUCTURE OF TRP-CAGE MINI-PROTEIN  
TITLE    2 WITH D-AMINO ACID                                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TRP-CAGE MINI-PROTEIN;                                     
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES                                                       
KEYWDS    COMPUTATIONAL PROTEIN DESIGN, D-AMINO ACID, DE NOVO PROTEIN           
EXPDTA    SOLUTION NMR                                                          
AUTHOR    A.R.GRANILLO,S.ANNAVARAPU,L.ZHANG,R.KODER,V.NANDA                     
REVDAT   3   14-JUN-23 2LDJ    1       REMARK LINK                              
REVDAT   2   30-NOV-11 2LDJ    1       JRNL                                     
REVDAT   1   23-NOV-11 2LDJ    0                                                
JRNL        AUTH   A.RODRIGUEZ-GRANILLO,S.ANNAVARAPU,L.ZHANG,R.L.KODER,V.NANDA  
JRNL        TITL   COMPUTATIONAL DESIGN OF THERMOSTABILIZING D-AMINO ACID       
JRNL        TITL 2 SUBSTITUTIONS.                                               
JRNL        REF    J.AM.CHEM.SOC.                V. 133 18750 2011              
JRNL        REFN                   ISSN 0002-7863                               
JRNL        PMID   21978298                                                     
JRNL        DOI    10.1021/JA205609C                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : ARIA 2.2, CNS                                        
REMARK   3   AUTHORS     : LINGE, O'DONOGHUE AND NILGES (ARIA), BRUNGER,        
REMARK   3                 ADAMS, CLORE, GROS, NILGES AND READ (CNS)            
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE STRUCTURE WAS DETERMINED USING NOE    
REMARK   4                                                                      
REMARK   4 2LDJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-JUN-11.                  
REMARK 100 THE DEPOSITION ID IS D_1000102263.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 278                                
REMARK 210  PH                             : 7                                  
REMARK 210  IONIC STRENGTH                 : 0.05                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 2.5 MM TRP-CAGE MINI-PROTEIN, 10   
REMARK 210                                   MM SODIUM PHOSPHATE, 100% D2O;     
REMARK 210                                   1.5 MM TRP-CAGE MINI-PROTEIN, 10   
REMARK 210                                   MM SODIUM PHOSPHATE, 90% H2O/10%   
REMARK 210                                   D2O                                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-1H NOESY; 2D 1H-1H TOCSY;    
REMARK 210                                   2D 1H-13C HSQC; 2D 1H-15N HSQC     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CNS                                
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
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: 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    SER A  13      -70.75    -62.60                                   
REMARK 500    PRO A  18       96.28    -35.34                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE DGN A 10                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 17669   RELATED DB: BMRB                                 
DBREF  2LDJ A    1    20  PDB    2LDJ     2LDJ             1     20             
SEQRES   1 A   20  ASN LEU TYR ILE GLN TRP LEU LYS ASP DGN GLY PRO SER          
SEQRES   2 A   20  SER GLY ARG PRO PRO PRO SER                                  
HET    DGN  A  10      17                                                       
HETNAM     DGN D-GLUTAMINE                                                      
FORMUL   1  DGN    C5 H10 N2 O3                                                 
HELIX    1   1 TYR A    3  LYS A    8  1                                   6    
LINK         C   ASP A   9                 N   DGN A  10     1555   1555  1.33  
LINK         C   DGN A  10                 N   GLY A  11     1555   1555  1.33  
SITE     1 AC1  7 LEU A   7  LYS A   8  ASP A   9  GLY A  11                    
SITE     2 AC1  7 PRO A  12  SER A  13  SER A  14                               
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   ASN A   1      11.030  -1.989  -0.105  1.00  4.46           N  
ATOM      2  CA  ASN A   1       9.640  -2.330  -0.500  1.00  3.64           C  
ATOM      3  C   ASN A   1       8.650  -1.956   0.594  1.00  3.06           C  
ATOM      4  O   ASN A   1       8.185  -2.812   1.345  1.00  3.53           O  
ATOM      5  CB  ASN A   1       9.530  -3.822  -0.806  1.00  3.68           C  
ATOM      6  CG  ASN A   1       9.579  -4.110  -2.291  1.00  4.20           C  
ATOM      7  OD1 ASN A   1       9.165  -3.288  -3.108  1.00  4.55           O  
ATOM      8  ND2 ASN A   1      10.084  -5.283  -2.649  1.00  4.68           N  
ATOM      9  H1  ASN A   1      11.292  -2.506   0.759  1.00  4.96           H  
ATOM     10  H2  ASN A   1      11.110  -0.969   0.077  1.00  4.71           H  
ATOM     11  H3  ASN A   1      11.691  -2.247  -0.865  1.00  4.66           H  
ATOM     12  HA  ASN A   1       9.397  -1.770  -1.392  1.00  3.82           H  
ATOM     13  HB2 ASN A   1      10.348  -4.342  -0.330  1.00  3.83           H  
ATOM     14  HB3 ASN A   1       8.596  -4.196  -0.414  1.00  3.60           H  
ATOM     15 HD21 ASN A   1      10.392  -5.889  -1.943  1.00  4.73           H  
ATOM     16 HD22 ASN A   1      10.128  -5.496  -3.604  1.00  5.17           H  
ATOM     17  N   LEU A   2       8.330  -0.674   0.679  1.00  2.52           N  
ATOM     18  CA  LEU A   2       7.390  -0.191   1.679  1.00  2.26           C  
ATOM     19  C   LEU A   2       5.986  -0.108   1.097  1.00  1.60           C  
ATOM     20  O   LEU A   2       5.051   0.337   1.761  1.00  2.08           O  
ATOM     21  CB  LEU A   2       7.829   1.178   2.202  1.00  2.55           C  
ATOM     22  CG  LEU A   2       8.393   2.135   1.148  1.00  2.98           C  
ATOM     23  CD1 LEU A   2       7.304   2.595   0.192  1.00  3.47           C  
ATOM     24  CD2 LEU A   2       9.051   3.329   1.817  1.00  3.63           C  
ATOM     25  H   LEU A   2       8.734  -0.037   0.053  1.00  2.75           H  
ATOM     26  HA  LEU A   2       7.386  -0.896   2.497  1.00  2.75           H  
ATOM     27  HB2 LEU A   2       6.977   1.652   2.668  1.00  2.93           H  
ATOM     28  HB3 LEU A   2       8.587   1.024   2.956  1.00  2.69           H  
ATOM     29  HG  LEU A   2       9.146   1.619   0.570  1.00  3.24           H  
ATOM     30 HD11 LEU A   2       7.723   3.286  -0.524  1.00  3.96           H  
ATOM     31 HD12 LEU A   2       6.519   3.085   0.749  1.00  3.67           H  
ATOM     32 HD13 LEU A   2       6.897   1.741  -0.329  1.00  3.69           H  
ATOM     33 HD21 LEU A   2       9.846   2.987   2.464  1.00  4.01           H  
ATOM     34 HD22 LEU A   2       8.317   3.865   2.401  1.00  4.01           H  
ATOM     35 HD23 LEU A   2       9.459   3.986   1.063  1.00  3.93           H  
ATOM     36  N   TYR A   3       5.851  -0.545  -0.148  1.00  1.01           N  
ATOM     37  CA  TYR A   3       4.569  -0.516  -0.837  1.00  0.83           C  
ATOM     38  C   TYR A   3       3.929  -1.897  -0.879  1.00  0.79           C  
ATOM     39  O   TYR A   3       2.724  -2.024  -1.094  1.00  1.20           O  
ATOM     40  CB  TYR A   3       4.760   0.009  -2.258  1.00  1.48           C  
ATOM     41  CG  TYR A   3       4.073   1.329  -2.521  1.00  1.29           C  
ATOM     42  CD1 TYR A   3       4.195   2.392  -1.634  1.00  1.37           C  
ATOM     43  CD2 TYR A   3       3.307   1.511  -3.663  1.00  1.75           C  
ATOM     44  CE1 TYR A   3       3.570   3.598  -1.880  1.00  1.79           C  
ATOM     45  CE2 TYR A   3       2.679   2.714  -3.915  1.00  2.24           C  
ATOM     46  CZ  TYR A   3       2.814   3.754  -3.021  1.00  2.21           C  
ATOM     47  OH  TYR A   3       2.191   4.953  -3.271  1.00  2.92           O  
ATOM     48  H   TYR A   3       6.636  -0.898  -0.617  1.00  1.37           H  
ATOM     49  HA  TYR A   3       3.917   0.155  -0.299  1.00  1.19           H  
ATOM     50  HB2 TYR A   3       5.814   0.144  -2.446  1.00  2.07           H  
ATOM     51  HB3 TYR A   3       4.366  -0.715  -2.957  1.00  2.21           H  
ATOM     52  HD1 TYR A   3       4.788   2.266  -0.741  1.00  1.55           H  
ATOM     53  HD2 TYR A   3       3.203   0.693  -4.361  1.00  2.02           H  
ATOM     54  HE1 TYR A   3       3.677   4.414  -1.180  1.00  2.08           H  
ATOM     55  HE2 TYR A   3       2.086   2.836  -4.809  1.00  2.82           H  
ATOM     56  HH  TYR A   3       1.303   4.792  -3.597  1.00  3.33           H  
ATOM     57  N   ILE A   4       4.740  -2.930  -0.678  1.00  0.81           N  
ATOM     58  CA  ILE A   4       4.246  -4.302  -0.698  1.00  0.97           C  
ATOM     59  C   ILE A   4       3.177  -4.512   0.368  1.00  0.80           C  
ATOM     60  O   ILE A   4       2.077  -4.981   0.073  1.00  0.74           O  
ATOM     61  CB  ILE A   4       5.388  -5.314  -0.484  1.00  1.39           C  
ATOM     62  CG1 ILE A   4       6.475  -5.125  -1.546  1.00  1.54           C  
ATOM     63  CG2 ILE A   4       4.853  -6.740  -0.510  1.00  1.92           C  
ATOM     64  CD1 ILE A   4       5.981  -5.281  -2.971  1.00  1.70           C  
ATOM     65  H   ILE A   4       5.692  -2.766  -0.512  1.00  1.05           H  
ATOM     66  HA  ILE A   4       3.809  -4.483  -1.670  1.00  1.16           H  
ATOM     67  HB  ILE A   4       5.815  -5.137   0.492  1.00  1.73           H  
ATOM     68 HG12 ILE A   4       6.891  -4.134  -1.450  1.00  1.72           H  
ATOM     69 HG13 ILE A   4       7.256  -5.854  -1.384  1.00  1.94           H  
ATOM     70 HG21 ILE A   4       4.375  -6.927  -1.461  1.00  2.18           H  
ATOM     71 HG22 ILE A   4       4.134  -6.870   0.285  1.00  2.40           H  
ATOM     72 HG23 ILE A   4       5.669  -7.433  -0.375  1.00  2.33           H  
ATOM     73 HD11 ILE A   4       5.231  -4.532  -3.175  1.00  1.99           H  
ATOM     74 HD12 ILE A   4       5.552  -6.264  -3.098  1.00  2.16           H  
ATOM     75 HD13 ILE A   4       6.809  -5.158  -3.654  1.00  2.00           H  
ATOM     76  N   GLN A   5       3.507  -4.162   1.606  1.00  0.87           N  
ATOM     77  CA  GLN A   5       2.571  -4.304   2.714  1.00  0.93           C  
ATOM     78  C   GLN A   5       1.452  -3.274   2.601  1.00  0.85           C  
ATOM     79  O   GLN A   5       0.524  -3.252   3.409  1.00  1.45           O  
ATOM     80  CB  GLN A   5       3.304  -4.155   4.048  1.00  1.16           C  
ATOM     81  CG  GLN A   5       4.169  -2.910   4.132  1.00  1.42           C  
ATOM     82  CD  GLN A   5       5.130  -2.947   5.304  1.00  1.66           C  
ATOM     83  OE1 GLN A   5       6.265  -3.403   5.176  1.00  1.85           O  
ATOM     84  NE2 GLN A   5       4.676  -2.471   6.457  1.00  2.21           N  
ATOM     85  H   GLN A   5       4.401  -3.799   1.778  1.00  1.01           H  
ATOM     86  HA  GLN A   5       2.140  -5.293   2.658  1.00  1.03           H  
ATOM     87  HB2 GLN A   5       2.575  -4.115   4.844  1.00  1.21           H  
ATOM     88  HB3 GLN A   5       3.937  -5.018   4.195  1.00  1.41           H  
ATOM     89  HG2 GLN A   5       4.741  -2.822   3.220  1.00  1.71           H  
ATOM     90  HG3 GLN A   5       3.528  -2.047   4.238  1.00  1.53           H  
ATOM     91 HE21 GLN A   5       3.759  -2.126   6.487  1.00  2.58           H  
ATOM     92 HE22 GLN A   5       5.277  -2.484   7.231  1.00  2.46           H  
ATOM     93  N   TRP A   6       1.554  -2.423   1.586  1.00  0.71           N  
ATOM     94  CA  TRP A   6       0.560  -1.387   1.338  1.00  0.76           C  
ATOM     95  C   TRP A   6      -0.391  -1.823   0.226  1.00  0.73           C  
ATOM     96  O   TRP A   6      -1.525  -1.351   0.142  1.00  1.05           O  
ATOM     97  CB  TRP A   6       1.264  -0.078   0.964  1.00  0.94           C  
ATOM     98  CG  TRP A   6       0.335   1.026   0.560  1.00  0.81           C  
ATOM     99  CD1 TRP A   6      -0.273   1.931   1.382  1.00  0.89           C  
ATOM    100  CD2 TRP A   6      -0.082   1.347  -0.770  1.00  0.74           C  
ATOM    101  NE1 TRP A   6      -1.044   2.795   0.641  1.00  0.87           N  
ATOM    102  CE2 TRP A   6      -0.943   2.456  -0.683  1.00  0.78           C  
ATOM    103  CE3 TRP A   6       0.190   0.801  -2.028  1.00  0.79           C  
ATOM    104  CZ2 TRP A   6      -1.533   3.030  -1.806  1.00  0.87           C  
ATOM    105  CZ3 TRP A   6      -0.396   1.372  -3.141  1.00  0.89           C  
ATOM    106  CH2 TRP A   6      -1.248   2.477  -3.024  1.00  0.92           C  
ATOM    107  H   TRP A   6       2.323  -2.493   0.983  1.00  1.14           H  
ATOM    108  HA  TRP A   6      -0.004  -1.240   2.247  1.00  0.97           H  
ATOM    109  HB2 TRP A   6       1.836   0.267   1.812  1.00  1.19           H  
ATOM    110  HB3 TRP A   6       1.936  -0.265   0.139  1.00  1.15           H  
ATOM    111  HD1 TRP A   6      -0.157   1.953   2.455  1.00  1.03           H  
ATOM    112  HE1 TRP A   6      -1.578   3.533   1.002  1.00  0.98           H  
ATOM    113  HE3 TRP A   6       0.844  -0.051  -2.138  1.00  0.85           H  
ATOM    114  HZ2 TRP A   6      -2.191   3.883  -1.733  1.00  0.99           H  
ATOM    115  HZ3 TRP A   6      -0.198   0.964  -4.121  1.00  1.02           H  
ATOM    116  HH2 TRP A   6      -1.685   2.889  -3.921  1.00  1.08           H  
ATOM    117  N   LEU A   7       0.081  -2.736  -0.620  1.00  0.66           N  
ATOM    118  CA  LEU A   7      -0.717  -3.248  -1.729  1.00  0.80           C  
ATOM    119  C   LEU A   7      -1.604  -4.404  -1.280  1.00  0.89           C  
ATOM    120  O   LEU A   7      -2.666  -4.645  -1.854  1.00  1.05           O  
ATOM    121  CB  LEU A   7       0.192  -3.718  -2.868  1.00  0.90           C  
ATOM    122  CG  LEU A   7       0.866  -2.606  -3.673  1.00  1.16           C  
ATOM    123  CD1 LEU A   7       1.902  -3.190  -4.620  1.00  1.61           C  
ATOM    124  CD2 LEU A   7      -0.171  -1.808  -4.448  1.00  1.63           C  
ATOM    125  H   LEU A   7       0.992  -3.075  -0.493  1.00  0.76           H  
ATOM    126  HA  LEU A   7      -1.344  -2.445  -2.088  1.00  0.93           H  
ATOM    127  HB2 LEU A   7       0.964  -4.345  -2.445  1.00  1.14           H  
ATOM    128  HB3 LEU A   7      -0.399  -4.314  -3.547  1.00  1.14           H  
ATOM    129  HG  LEU A   7       1.372  -1.934  -2.995  1.00  1.67           H  
ATOM    130 HD11 LEU A   7       2.380  -2.391  -5.168  1.00  1.92           H  
ATOM    131 HD12 LEU A   7       1.417  -3.861  -5.314  1.00  2.15           H  
ATOM    132 HD13 LEU A   7       2.644  -3.733  -4.053  1.00  2.13           H  
ATOM    133 HD21 LEU A   7      -0.874  -1.365  -3.758  1.00  2.08           H  
ATOM    134 HD22 LEU A   7      -0.697  -2.463  -5.126  1.00  2.02           H  
ATOM    135 HD23 LEU A   7       0.321  -1.028  -5.010  1.00  2.10           H  
ATOM    136  N   LYS A   8      -1.158  -5.118  -0.252  1.00  0.94           N  
ATOM    137  CA  LYS A   8      -1.903  -6.258   0.270  1.00  1.08           C  
ATOM    138  C   LYS A   8      -2.992  -5.814   1.240  1.00  1.20           C  
ATOM    139  O   LYS A   8      -3.864  -6.602   1.606  1.00  1.72           O  
ATOM    140  CB  LYS A   8      -0.954  -7.227   0.979  1.00  1.19           C  
ATOM    141  CG  LYS A   8      -0.159  -6.577   2.101  1.00  1.02           C  
ATOM    142  CD  LYS A   8       0.460  -7.608   3.033  1.00  1.23           C  
ATOM    143  CE  LYS A   8       1.632  -8.329   2.384  1.00  1.65           C  
ATOM    144  NZ  LYS A   8       1.182  -9.426   1.485  1.00  2.58           N  
ATOM    145  H   LYS A   8      -0.306  -4.873   0.166  1.00  1.00           H  
ATOM    146  HA  LYS A   8      -2.362  -6.766  -0.564  1.00  1.22           H  
ATOM    147  HB2 LYS A   8      -1.531  -8.038   1.398  1.00  1.77           H  
ATOM    148  HB3 LYS A   8      -0.258  -7.626   0.257  1.00  1.81           H  
ATOM    149  HG2 LYS A   8       0.630  -5.982   1.668  1.00  1.57           H  
ATOM    150  HG3 LYS A   8      -0.819  -5.940   2.671  1.00  1.52           H  
ATOM    151  HD2 LYS A   8       0.810  -7.108   3.923  1.00  1.75           H  
ATOM    152  HD3 LYS A   8      -0.294  -8.334   3.300  1.00  1.48           H  
ATOM    153  HE2 LYS A   8       2.202  -7.616   1.808  1.00  1.85           H  
ATOM    154  HE3 LYS A   8       2.257  -8.745   3.160  1.00  1.88           H  
ATOM    155  HZ1 LYS A   8       2.005  -9.932   1.099  1.00  3.05           H  
ATOM    156  HZ2 LYS A   8       0.628  -9.038   0.695  1.00  3.03           H  
ATOM    157  HZ3 LYS A   8       0.590 -10.100   2.011  1.00  2.89           H  
ATOM    158  N   ASP A   9      -2.944  -4.552   1.651  1.00  1.12           N  
ATOM    159  CA  ASP A   9      -3.926  -4.027   2.593  1.00  1.30           C  
ATOM    160  C   ASP A   9      -5.082  -3.340   1.879  1.00  1.58           C  
ATOM    161  O   ASP A   9      -6.040  -2.906   2.516  1.00  2.26           O  
ATOM    162  CB  ASP A   9      -3.267  -3.053   3.564  1.00  1.78           C  
ATOM    163  CG  ASP A   9      -4.056  -2.915   4.848  1.00  2.53           C  
ATOM    164  OD1 ASP A   9      -4.999  -2.099   4.882  1.00  2.77           O  
ATOM    165  OD2 ASP A   9      -3.734  -3.630   5.818  1.00  3.36           O  
ATOM    166  H   ASP A   9      -2.235  -3.963   1.317  1.00  1.27           H  
ATOM    167  HA  ASP A   9      -4.318  -4.862   3.154  1.00  1.72           H  
ATOM    168  HB2 ASP A   9      -2.276  -3.407   3.805  1.00  2.20           H  
ATOM    169  HB3 ASP A   9      -3.196  -2.081   3.098  1.00  1.97           H  
HETATM  170  N   DGN A  10      -4.990  -3.238   0.559  1.00  1.92           N  
HETATM  171  CA  DGN A  10      -6.045  -2.608  -0.229  1.00  2.79           C  
HETATM  172  C   DGN A  10      -5.583  -1.285  -0.829  1.00  2.69           C  
HETATM  173  O   DGN A  10      -6.403  -0.438  -1.183  1.00  3.59           O  
HETATM  174  CB  DGN A  10      -6.509  -3.548  -1.340  1.00  3.65           C  
HETATM  175  CG  DGN A  10      -7.486  -4.616  -0.876  1.00  4.11           C  
HETATM  176  CD  DGN A  10      -6.978  -5.404   0.314  1.00  5.01           C  
HETATM  177  OE1 DGN A  10      -7.277  -5.077   1.462  1.00  5.46           O  
HETATM  178  NE2 DGN A  10      -6.199  -6.443   0.046  1.00  5.62           N  
HETATM  179  H   DGN A  10      -4.198  -3.593   0.104  1.00  2.01           H  
HETATM  180  HA  DGN A  10      -6.878  -2.420   0.426  1.00  3.22           H  
HETATM  181  HB2 DGN A  10      -6.990  -2.964  -2.111  1.00  4.30           H  
HETATM  182  HB3 DGN A  10      -5.645  -4.040  -1.762  1.00  3.68           H  
HETATM  183  HG2 DGN A  10      -8.415  -4.140  -0.601  1.00  4.02           H  
HETATM  184  HG3 DGN A  10      -7.663  -5.301  -1.692  1.00  4.28           H  
HETATM  185 HE21 DGN A  10      -5.998  -6.641  -0.893  1.00  5.52           H  
HETATM  186 HE22 DGN A  10      -5.857  -6.971   0.797  1.00  6.32           H  
ATOM    187  N   GLY A  11      -4.271  -1.114  -0.945  1.00  1.85           N  
ATOM    188  CA  GLY A  11      -3.728   0.108  -1.512  1.00  1.86           C  
ATOM    189  C   GLY A  11      -4.274   1.360  -0.843  1.00  1.48           C  
ATOM    190  O   GLY A  11      -4.312   1.434   0.384  1.00  2.00           O  
ATOM    191  H   GLY A  11      -3.665  -1.823  -0.643  1.00  1.58           H  
ATOM    192  HA2 GLY A  11      -2.654   0.095  -1.401  1.00  2.60           H  
ATOM    193  HA3 GLY A  11      -3.968   0.137  -2.563  1.00  1.91           H  
ATOM    194  N   PRO A  12      -4.718   2.365  -1.625  1.00  1.18           N  
ATOM    195  CA  PRO A  12      -5.252   3.608  -1.073  1.00  1.64           C  
ATOM    196  C   PRO A  12      -6.701   3.463  -0.638  1.00  2.16           C  
ATOM    197  O   PRO A  12      -7.228   4.296   0.097  1.00  2.80           O  
ATOM    198  CB  PRO A  12      -5.139   4.576  -2.246  1.00  1.50           C  
ATOM    199  CG  PRO A  12      -5.320   3.721  -3.452  1.00  1.36           C  
ATOM    200  CD  PRO A  12      -4.749   2.369  -3.104  1.00  1.33           C  
ATOM    201  HA  PRO A  12      -4.658   3.965  -0.245  1.00  2.27           H  
ATOM    202  HB2 PRO A  12      -5.911   5.329  -2.172  1.00  1.85           H  
ATOM    203  HB3 PRO A  12      -4.167   5.044  -2.238  1.00  1.89           H  
ATOM    204  HG2 PRO A  12      -6.372   3.634  -3.684  1.00  1.74           H  
ATOM    205  HG3 PRO A  12      -4.785   4.148  -4.287  1.00  1.79           H  
ATOM    206  HD2 PRO A  12      -5.391   1.583  -3.475  1.00  1.61           H  
ATOM    207  HD3 PRO A  12      -3.755   2.266  -3.510  1.00  1.99           H  
ATOM    208  N   SER A  13      -7.338   2.396  -1.101  1.00  2.44           N  
ATOM    209  CA  SER A  13      -8.729   2.131  -0.768  1.00  3.23           C  
ATOM    210  C   SER A  13      -8.895   1.919   0.731  1.00  2.80           C  
ATOM    211  O   SER A  13      -9.462   2.758   1.428  1.00  3.48           O  
ATOM    212  CB  SER A  13      -9.226   0.902  -1.526  1.00  4.09           C  
ATOM    213  OG  SER A  13      -8.913   0.998  -2.904  1.00  4.69           O  
ATOM    214  H   SER A  13      -6.860   1.768  -1.682  1.00  2.45           H  
ATOM    215  HA  SER A  13      -9.312   2.989  -1.066  1.00  3.83           H  
ATOM    216  HB2 SER A  13      -8.756   0.018  -1.124  1.00  4.18           H  
ATOM    217  HB3 SER A  13     -10.297   0.823  -1.417  1.00  4.59           H  
ATOM    218  HG  SER A  13      -9.267   1.817  -3.257  1.00  4.85           H  
ATOM    219  N   SER A  14      -8.396   0.792   1.219  1.00  1.89           N  
ATOM    220  CA  SER A  14      -8.488   0.470   2.635  1.00  1.81           C  
ATOM    221  C   SER A  14      -7.132   0.625   3.312  1.00  1.84           C  
ATOM    222  O   SER A  14      -6.818  -0.084   4.268  1.00  2.42           O  
ATOM    223  CB  SER A  14      -9.013  -0.954   2.820  1.00  2.19           C  
ATOM    224  OG  SER A  14      -8.352  -1.856   1.953  1.00  2.68           O  
ATOM    225  H   SER A  14      -7.954   0.162   0.613  1.00  1.61           H  
ATOM    226  HA  SER A  14      -9.183   1.162   3.087  1.00  2.04           H  
ATOM    227  HB2 SER A  14      -8.846  -1.267   3.839  1.00  2.32           H  
ATOM    228  HB3 SER A  14     -10.071  -0.976   2.605  1.00  2.50           H  
ATOM    229  HG  SER A  14      -8.958  -2.142   1.265  1.00  2.97           H  
ATOM    230  N   GLY A  15      -6.333   1.562   2.811  1.00  1.63           N  
ATOM    231  CA  GLY A  15      -5.018   1.794   3.377  1.00  2.10           C  
ATOM    232  C   GLY A  15      -4.742   3.263   3.628  1.00  1.59           C  
ATOM    233  O   GLY A  15      -5.232   3.836   4.601  1.00  1.92           O  
ATOM    234  H   GLY A  15      -6.640   2.101   2.052  1.00  1.50           H  
ATOM    235  HA2 GLY A  15      -4.942   1.260   4.313  1.00  2.77           H  
ATOM    236  HA3 GLY A  15      -4.273   1.411   2.696  1.00  2.59           H  
ATOM    237  N   ARG A  16      -3.958   3.872   2.747  1.00  1.11           N  
ATOM    238  CA  ARG A  16      -3.611   5.282   2.881  1.00  0.79           C  
ATOM    239  C   ARG A  16      -3.294   5.892   1.518  1.00  0.56           C  
ATOM    240  O   ARG A  16      -2.927   5.175   0.587  1.00  0.60           O  
ATOM    241  CB  ARG A  16      -2.401   5.438   3.805  1.00  0.98           C  
ATOM    242  CG  ARG A  16      -1.117   4.872   3.220  1.00  1.03           C  
ATOM    243  CD  ARG A  16       0.081   5.167   4.105  1.00  1.18           C  
ATOM    244  NE  ARG A  16      -0.043   4.549   5.421  1.00  1.95           N  
ATOM    245  CZ  ARG A  16       0.989   4.313   6.223  1.00  2.50           C  
ATOM    246  NH1 ARG A  16       2.217   4.633   5.842  1.00  2.47           N  
ATOM    247  NH2 ARG A  16       0.794   3.753   7.408  1.00  3.52           N  
ATOM    248  H   ARG A  16      -3.604   3.363   1.988  1.00  1.28           H  
ATOM    249  HA  ARG A  16      -4.457   5.796   3.312  1.00  1.01           H  
ATOM    250  HB2 ARG A  16      -2.249   6.489   4.006  1.00  1.55           H  
ATOM    251  HB3 ARG A  16      -2.604   4.928   4.735  1.00  1.58           H  
ATOM    252  HG2 ARG A  16      -1.221   3.803   3.118  1.00  1.52           H  
ATOM    253  HG3 ARG A  16      -0.952   5.314   2.248  1.00  1.45           H  
ATOM    254  HD2 ARG A  16       0.970   4.788   3.624  1.00  1.51           H  
ATOM    255  HD3 ARG A  16       0.168   6.237   4.228  1.00  1.56           H  
ATOM    256  HE  ARG A  16      -0.942   4.299   5.722  1.00  2.49           H  
ATOM    257 HH11 ARG A  16       2.370   5.055   4.948  1.00  2.21           H  
ATOM    258 HH12 ARG A  16       2.992   4.454   6.449  1.00  3.08           H  
ATOM    259 HH21 ARG A  16      -0.130   3.508   7.699  1.00  3.97           H  
ATOM    260 HH22 ARG A  16       1.572   3.577   8.011  1.00  4.00           H  
ATOM    261  N   PRO A  17      -3.434   7.226   1.378  1.00  0.71           N  
ATOM    262  CA  PRO A  17      -3.134   7.910   0.119  1.00  0.86           C  
ATOM    263  C   PRO A  17      -1.731   7.559  -0.369  1.00  0.78           C  
ATOM    264  O   PRO A  17      -0.796   7.550   0.429  1.00  0.78           O  
ATOM    265  CB  PRO A  17      -3.219   9.393   0.487  1.00  1.20           C  
ATOM    266  CG  PRO A  17      -4.126   9.440   1.667  1.00  1.23           C  
ATOM    267  CD  PRO A  17      -3.890   8.162   2.423  1.00  0.99           C  
ATOM    268  HA  PRO A  17      -3.860   7.676  -0.644  1.00  0.97           H  
ATOM    269  HB2 PRO A  17      -2.234   9.763   0.730  1.00  1.30           H  
ATOM    270  HB3 PRO A  17      -3.625   9.950  -0.344  1.00  1.40           H  
ATOM    271  HG2 PRO A  17      -3.881  10.292   2.285  1.00  1.49           H  
ATOM    272  HG3 PRO A  17      -5.153   9.497   1.339  1.00  1.31           H  
ATOM    273  HD2 PRO A  17      -3.127   8.304   3.174  1.00  1.10           H  
ATOM    274  HD3 PRO A  17      -4.808   7.817   2.876  1.00  1.09           H  
ATOM    275  N   PRO A  18      -1.566   7.277  -1.682  1.00  1.24           N  
ATOM    276  CA  PRO A  18      -0.276   6.902  -2.264  1.00  1.42           C  
ATOM    277  C   PRO A  18       0.907   7.621  -1.624  1.00  0.96           C  
ATOM    278  O   PRO A  18       1.229   8.750  -1.995  1.00  1.20           O  
ATOM    279  CB  PRO A  18      -0.435   7.323  -3.719  1.00  2.18           C  
ATOM    280  CG  PRO A  18      -1.881   7.109  -4.011  1.00  2.47           C  
ATOM    281  CD  PRO A  18      -2.623   7.327  -2.713  1.00  1.92           C  
ATOM    282  HA  PRO A  18      -0.117   5.835  -2.216  1.00  1.70           H  
ATOM    283  HB2 PRO A  18      -0.156   8.361  -3.830  1.00  2.25           H  
ATOM    284  HB3 PRO A  18       0.190   6.706  -4.347  1.00  2.60           H  
ATOM    285  HG2 PRO A  18      -2.212   7.819  -4.753  1.00  2.58           H  
ATOM    286  HG3 PRO A  18      -2.036   6.100  -4.364  1.00  3.07           H  
ATOM    287  HD2 PRO A  18      -3.109   8.291  -2.716  1.00  1.89           H  
ATOM    288  HD3 PRO A  18      -3.346   6.541  -2.558  1.00  2.25           H  
ATOM    289  N   PRO A  19       1.575   6.975  -0.649  1.00  0.70           N  
ATOM    290  CA  PRO A  19       2.719   7.561   0.034  1.00  1.17           C  
ATOM    291  C   PRO A  19       4.002   7.367  -0.757  1.00  1.47           C  
ATOM    292  O   PRO A  19       3.967   7.094  -1.957  1.00  1.65           O  
ATOM    293  CB  PRO A  19       2.769   6.781   1.343  1.00  1.69           C  
ATOM    294  CG  PRO A  19       2.252   5.427   0.992  1.00  1.33           C  
ATOM    295  CD  PRO A  19       1.273   5.618  -0.141  1.00  0.64           C  
ATOM    296  HA  PRO A  19       2.570   8.612   0.236  1.00  1.53           H  
ATOM    297  HB2 PRO A  19       3.787   6.736   1.701  1.00  2.13           H  
ATOM    298  HB3 PRO A  19       2.143   7.263   2.079  1.00  2.15           H  
ATOM    299  HG2 PRO A  19       3.068   4.795   0.676  1.00  1.72           H  
ATOM    300  HG3 PRO A  19       1.753   4.993   1.846  1.00  1.55           H  
ATOM    301  HD2 PRO A  19       1.437   4.876  -0.908  1.00  1.00           H  
ATOM    302  HD3 PRO A  19       0.259   5.563   0.226  1.00  0.65           H  
ATOM    303  N   SER A  20       5.133   7.509  -0.084  1.00  2.06           N  
ATOM    304  CA  SER A  20       6.422   7.340  -0.732  1.00  2.68           C  
ATOM    305  C   SER A  20       6.920   5.913  -0.561  1.00  3.46           C  
ATOM    306  O   SER A  20       7.653   5.655   0.415  1.00  3.98           O  
ATOM    307  CB  SER A  20       7.439   8.324  -0.160  1.00  3.01           C  
ATOM    308  OG  SER A  20       8.679   8.217  -0.833  1.00  3.20           O  
ATOM    309  OXT SER A  20       6.566   5.061  -1.402  1.00  3.99           O  
ATOM    310  H   SER A  20       5.100   7.731   0.870  1.00  2.29           H  
ATOM    311  HA  SER A  20       6.292   7.540  -1.785  1.00  2.82           H  
ATOM    312  HB2 SER A  20       7.067   9.332  -0.274  1.00  3.31           H  
ATOM    313  HB3 SER A  20       7.592   8.113   0.888  1.00  3.45           H  
ATOM    314  HG  SER A  20       9.391   8.449  -0.232  1.00  3.28           H  
TER     315      SER A  20                                                      
CONECT  160  170                                                                
CONECT  170  160  171  179                                                      
CONECT  171  170  172  174  180                                                 
CONECT  172  171  173  187                                                      
CONECT  173  172                                                                
CONECT  174  171  175  181  182                                                 
CONECT  175  174  176  183  184                                                 
CONECT  176  175  177  178                                                      
CONECT  177  176                                                                
CONECT  178  176  185  186                                                      
CONECT  179  170                                                                
CONECT  180  171                                                                
CONECT  181  174                                                                
CONECT  182  174                                                                
CONECT  183  175                                                                
CONECT  184  175                                                                
CONECT  185  178                                                                
CONECT  186  178                                                                
CONECT  187  172                                                                
MASTER       97    0    1    1    0    0    2    6  159    1   19    2          
END