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Database: PDB
Entry: 3PJ8
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Original site: 3PJ8 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       09-NOV-10   3PJ8              
TITLE     STRUCTURE OF CDK2 IN COMPLEX WITH A PYRAZOLO[4,3-D]PYRIMIDINE         
TITLE    2 BIOISOSTERE OF ROSCOVITINE.                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CELL DIVISION PROTEIN KINASE 2;                            
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: P33 PROTEIN KINASE;                                         
COMPND   5 EC: 2.7.11.22;                                                       
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: CDK2;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    PHOSPHORYLATION, CELL DIVISION, MITOSIS, CYCLIN, TRANSFERASE-         
KEYWDS   2 TRANSFERASE INHIBITOR COMPLEX                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    I.W.MCNAE,R.JORDA,L.HAVLICEK,M.STRNAD,J.VOLLER,M.D.WALKINSHAW,        
AUTHOR   2 V.KRYSTOF                                                            
REVDAT   2   11-MAY-11 3PJ8    1       JRNL                                     
REVDAT   1   06-APR-11 3PJ8    0                                                
JRNL        AUTH   R.JORDA,I.W.MCNAE,M.D.WALKINSHAW,J.VOLLER,J.NAVRATILOVA,     
JRNL        AUTH 2 M.KUZMA,M.MISTRIK,J.BARTEK,M.STRNAD                          
JRNL        TITL   PYRAZOLO[4,3-D]PYRIMIDINE BIOISOSTERE OF ROSCOVITINE:        
JRNL        TITL 2 EVALUATION OF A NOVEL SELECTIVE INHIBITOR OF                 
JRNL        TITL 3 CYCLIN-DEPENDENT KINASES WITH ANTIPROLIFERATIVE ACTIVITY.    
JRNL        REF    J.MED.CHEM.                   V.  54  2980 2011              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   21417417                                                     
JRNL        DOI    10.1021/JM200064P                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.96 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.6.2_432)                    
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.96                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 21.10                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 89.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 18755                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.206                           
REMARK   3   R VALUE            (WORKING SET) : 0.202                           
REMARK   3   FREE R VALUE                     : 0.273                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.090                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 954                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 21.1000 -  3.7435    0.95     2858   131  0.1746 0.2400        
REMARK   3     2  3.7435 -  2.9739    0.88     2542   127  0.2085 0.2504        
REMARK   3     3  2.9739 -  2.5988    0.87     2445   156  0.2071 0.2848        
REMARK   3     4  2.5988 -  2.3615    1.00     2824   150  0.2171 0.2729        
REMARK   3     5  2.3615 -  2.1925    0.72     2027   119  0.2533 0.3372        
REMARK   3     6  2.1925 -  2.0633    0.84     2328   121  0.2099 0.3385        
REMARK   3     7  2.0633 -  1.9600    1.00     2777   150  0.2363 0.3395        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : 0.34                                          
REMARK   3   B_SOL              : 36.67                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.300            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL             
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.99450                                             
REMARK   3    B22 (A**2) : -2.73670                                             
REMARK   3    B33 (A**2) : 3.73120                                              
REMARK   3    B12 (A**2) : -0.00000                                             
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : -0.00000                                             
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.006           2397                                  
REMARK   3   ANGLE     :  1.035           3248                                  
REMARK   3   CHIRALITY :  0.063            363                                  
REMARK   3   PLANARITY :  0.004            407                                  
REMARK   3   DIHEDRAL  : 15.840            892                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 20                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 0:5)                                
REMARK   3    ORIGIN FOR THE GROUP (A):  23.9240  23.6142 -15.0450              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2614 T22:   0.2468                                     
REMARK   3      T33:   0.4474 T12:  -0.1441                                     
REMARK   3      T13:  -0.0306 T23:   0.0328                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.7414 L22:   1.7435                                     
REMARK   3      L33:   1.1094 L12:   2.2945                                     
REMARK   3      L13:  -0.1590 L23:   0.8143                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3815 S12:  -0.3082 S13:   0.5880                       
REMARK   3      S21:  -1.2403 S22:   0.2257 S23:   0.3319                       
REMARK   3      S31:  -0.6054 S32:   0.4509 S33:   0.0857                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 6:13)                               
REMARK   3    ORIGIN FOR THE GROUP (A):  15.7268  15.3809  -6.0744              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4378 T22:   0.3950                                     
REMARK   3      T33:   0.2425 T12:  -0.0963                                     
REMARK   3      T13:  -0.0666 T23:   0.0801                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.0098 L22:   4.1836                                     
REMARK   3      L33:   0.1055 L12:  -1.3169                                     
REMARK   3      L13:   0.5391 L23:   0.0784                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3861 S12:  -1.2008 S13:   0.1347                       
REMARK   3      S21:   1.1329 S22:  -0.4337 S23:  -0.4829                       
REMARK   3      S31:   0.4613 S32:  -0.1411 S33:  -0.0909                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 14:28)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  18.2547  17.5815 -13.9079              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2076 T22:   0.2171                                     
REMARK   3      T33:   0.2508 T12:  -0.0170                                     
REMARK   3      T13:  -0.0079 T23:   0.0563                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3198 L22:   3.2125                                     
REMARK   3      L33:   2.4298 L12:  -0.3106                                     
REMARK   3      L13:  -0.1141 L23:  -2.7065                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0089 S12:   0.1305 S13:   0.1662                       
REMARK   3      S21:  -0.3508 S22:  -0.3573 S23:  -0.7008                       
REMARK   3      S31:   0.4103 S32:   0.1641 S33:   0.2592                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 29:36)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  21.5703  12.6789 -11.4350              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1670 T22:   0.0978                                     
REMARK   3      T33:   0.1058 T12:  -0.0214                                     
REMARK   3      T13:   0.0406 T23:   0.0099                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5494 L22:   6.8152                                     
REMARK   3      L33:   0.5547 L12:  -2.6725                                     
REMARK   3      L13:  -0.3136 L23:  -1.0524                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1931 S12:  -0.2122 S13:  -0.0164                       
REMARK   3      S21:   0.9336 S22:   0.2075 S23:   0.6269                       
REMARK   3      S31:  -0.2163 S32:  -0.0847 S33:  -0.0314                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 40:47)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  36.6882   5.6021 -12.0881              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5010 T22:   0.3023                                     
REMARK   3      T33:   0.4973 T12:   0.1894                                     
REMARK   3      T13:  -0.0753 T23:   0.0247                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8413 L22:   0.3978                                     
REMARK   3      L33:   1.8905 L12:   0.3770                                     
REMARK   3      L13:   1.7109 L23:  -0.3210                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2302 S12:  -0.2442 S13:  -1.5705                       
REMARK   3      S21:  -0.0937 S22:   0.5950 S23:   0.0450                       
REMARK   3      S31:   0.5764 S32:   0.1071 S33:  -0.6856                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 48:60)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  24.5671   3.5851 -23.9386              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1511 T22:   0.1783                                     
REMARK   3      T33:   0.2409 T12:  -0.0137                                     
REMARK   3      T13:   0.0204 T23:   0.0052                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1188 L22:   6.2241                                     
REMARK   3      L33:   3.0355 L12:  -4.1709                                     
REMARK   3      L13:  -1.3060 L23:   0.4900                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2378 S12:  -0.3640 S13:   1.2008                       
REMARK   3      S21:  -0.1758 S22:   0.0276 S23:  -1.2286                       
REMARK   3      S31:   0.1245 S32:   0.4754 S33:  -0.2264                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 61:85)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  20.3225  11.5935 -17.5143              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1474 T22:   0.1717                                     
REMARK   3      T33:   0.1932 T12:  -0.0439                                     
REMARK   3      T13:  -0.0105 T23:   0.0317                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7017 L22:   3.1776                                     
REMARK   3      L33:   1.0902 L12:  -0.0444                                     
REMARK   3      L13:  -0.8602 L23:   0.5773                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0784 S12:  -0.2731 S13:   0.0499                       
REMARK   3      S21:   0.0491 S22:   0.1179 S23:  -0.2193                       
REMARK   3      S31:  -0.0071 S32:   0.1681 S33:  -0.0592                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 86:103)                             
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.4292   2.3321  -8.7967              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1905 T22:   0.1778                                     
REMARK   3      T33:   0.3021 T12:   0.0073                                     
REMARK   3      T13:   0.0839 T23:   0.0609                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3618 L22:   0.5176                                     
REMARK   3      L33:   1.1307 L12:   0.1602                                     
REMARK   3      L13:  -0.4820 L23:  -0.5628                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3057 S12:  -0.1766 S13:   0.2433                       
REMARK   3      S21:   0.3768 S22:   0.0341 S23:   0.2741                       
REMARK   3      S31:  -0.0917 S32:  -0.1947 S33:  -0.2825                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 104:121)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   7.4602  -3.9969 -22.6585              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1639 T22:   0.2012                                     
REMARK   3      T33:   0.1358 T12:  -0.0322                                     
REMARK   3      T13:  -0.0332 T23:   0.0675                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8723 L22:   0.6010                                     
REMARK   3      L33:   0.2814 L12:   0.7891                                     
REMARK   3      L13:  -0.5329 L23:  -0.3295                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3115 S12:   0.1977 S13:   0.0486                       
REMARK   3      S21:  -0.2481 S22:   0.2524 S23:   0.1469                       
REMARK   3      S31:   0.2716 S32:  -0.1241 S33:   0.0163                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 122:128)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  18.6585  -5.6623 -17.0706              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1360 T22:   0.1770                                     
REMARK   3      T33:   0.1824 T12:  -0.0110                                     
REMARK   3      T13:   0.0512 T23:   0.0317                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4556 L22:   1.8337                                     
REMARK   3      L33:   8.9325 L12:  -0.4190                                     
REMARK   3      L13:  -1.7401 L23:   1.0169                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0416 S12:   0.4479 S13:   0.0004                       
REMARK   3      S21:  -0.0888 S22:  -0.2311 S23:  -0.5856                       
REMARK   3      S31:   0.0571 S32:  -0.4963 S33:   0.1705                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 129:154)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  13.2947   2.6926 -15.0550              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1370 T22:   0.1106                                     
REMARK   3      T33:   0.1447 T12:  -0.0400                                     
REMARK   3      T13:   0.0131 T23:   0.0545                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6608 L22:   2.6434                                     
REMARK   3      L33:   0.0727 L12:  -0.1710                                     
REMARK   3      L13:   0.3971 L23:   0.2904                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0944 S12:  -0.0874 S13:   0.1024                       
REMARK   3      S21:  -0.0358 S22:   0.1417 S23:  -0.1634                       
REMARK   3      S31:  -0.0640 S32:  -0.0615 S33:  -0.0426                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 163:176)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  15.4817 -10.5455  -4.8897              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1289 T22:   0.1451                                     
REMARK   3      T33:   0.1292 T12:  -0.0078                                     
REMARK   3      T13:   0.0020 T23:   0.0166                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7972 L22:   2.4308                                     
REMARK   3      L33:   2.4938 L12:  -0.2522                                     
REMARK   3      L13:  -0.4627 L23:   0.8709                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1756 S12:  -0.1340 S13:  -0.0334                       
REMARK   3      S21:  -0.1204 S22:   0.1116 S23:  -0.2503                       
REMARK   3      S31:  -0.1384 S32:   0.2048 S33:  -0.2291                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 177:181)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  24.3362 -14.9443 -13.1927              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3460 T22:   0.3207                                     
REMARK   3      T33:   0.0736 T12:   0.0368                                     
REMARK   3      T13:   0.0382 T23:  -0.0692                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.8625 L22:   3.3726                                     
REMARK   3      L33:   2.2497 L12:   1.9857                                     
REMARK   3      L13:  -3.5375 L23:  -1.9984                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4882 S12:   0.3562 S13:   0.4993                       
REMARK   3      S21:   0.7282 S22:   0.1955 S23:   0.2347                       
REMARK   3      S31:  -0.5208 S32:   0.5383 S33:  -0.4535                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 182:201)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   4.8354  -8.6903 -10.4719              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0450 T22:   0.1079                                     
REMARK   3      T33:   0.0588 T12:  -0.0186                                     
REMARK   3      T13:   0.0096 T23:   0.0995                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1706 L22:   1.8869                                     
REMARK   3      L33:   3.5694 L12:  -1.9266                                     
REMARK   3      L13:  -2.2873 L23:   1.5404                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0275 S12:  -0.4175 S13:   0.0244                       
REMARK   3      S21:   0.0878 S22:   0.3814 S23:  -0.1444                       
REMARK   3      S31:   0.2850 S32:   0.2697 S33:  -0.1725                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 202:216)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  11.0796 -14.7152   0.5980              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2031 T22:   0.1870                                     
REMARK   3      T33:   0.1834 T12:   0.0121                                     
REMARK   3      T13:  -0.0113 T23:   0.0702                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2916 L22:   3.6684                                     
REMARK   3      L33:   2.9968 L12:  -1.4433                                     
REMARK   3      L13:   1.2992 L23:  -0.4898                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1663 S12:  -0.4753 S13:   0.3121                       
REMARK   3      S21:   0.1905 S22:   0.1615 S23:   0.0337                       
REMARK   3      S31:   0.1785 S32:  -0.6135 S33:  -0.3384                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 217:232)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  12.7934 -26.2407  -7.2293              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4830 T22:   0.0952                                     
REMARK   3      T33:   0.2387 T12:  -0.0989                                     
REMARK   3      T13:  -0.0976 T23:   0.0237                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9589 L22:   1.4196                                     
REMARK   3      L33:   4.2472 L12:   1.5070                                     
REMARK   3      L13:   0.0151 L23:   0.7182                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0482 S12:   0.0912 S13:  -0.3398                       
REMARK   3      S21:   0.8261 S22:  -0.0697 S23:  -0.3466                       
REMARK   3      S31:   1.2568 S32:  -0.3663 S33:   0.0194                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 233:248)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  11.6881 -24.6775  -1.8983              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4268 T22:   0.1696                                     
REMARK   3      T33:   0.1779 T12:  -0.1528                                     
REMARK   3      T13:  -0.0545 T23:   0.0493                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.3000 L22:   2.0034                                     
REMARK   3      L33:   2.0269 L12:   0.6642                                     
REMARK   3      L13:  -0.5076 L23:   1.8007                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0550 S12:   0.2424 S13:  -0.0551                       
REMARK   3      S21:   0.6261 S22:  -0.0379 S23:  -0.1060                       
REMARK   3      S31:   0.8940 S32:  -0.2172 S33:   0.0924                       
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 249:277)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   2.3462 -17.1938 -14.5642              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1458 T22:   0.1631                                     
REMARK   3      T33:   0.1528 T12:  -0.0471                                     
REMARK   3      T13:  -0.0043 T23:   0.0356                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4322 L22:   0.6539                                     
REMARK   3      L33:   0.4525 L12:   0.8564                                     
REMARK   3      L13:   0.6722 L23:   0.5791                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3869 S12:  -0.2639 S13:  -0.2243                       
REMARK   3      S21:   0.0456 S22:  -0.2893 S23:   0.1497                       
REMARK   3      S31:   0.2040 S32:  -0.1011 S33:  -0.0734                       
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 278:287)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   0.0532 -11.8186 -25.1289              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1400 T22:   0.1696                                     
REMARK   3      T33:   0.1369 T12:  -0.0347                                     
REMARK   3      T13:  -0.0541 T23:   0.0379                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.2844 L22:   2.3309                                     
REMARK   3      L33:   4.1573 L12:  -0.8761                                     
REMARK   3      L13:  -5.2635 L23:   1.3790                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1296 S12:   0.9600 S13:  -0.4475                       
REMARK   3      S21:  -0.3464 S22:  -0.1800 S23:  -0.1792                       
REMARK   3      S31:   0.1181 S32:  -0.3561 S33:   0.1132                       
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 288:298)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.8905   6.3613 -17.8320              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1401 T22:   0.2804                                     
REMARK   3      T33:   0.4544 T12:  -0.0369                                     
REMARK   3      T13:   0.0618 T23:   0.0186                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2329 L22:   6.6871                                     
REMARK   3      L33:   0.4073 L12:  -1.1828                                     
REMARK   3      L13:  -0.2214 L23:   1.5837                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2995 S12:  -0.1454 S13:   0.3088                       
REMARK   3      S21:  -0.0587 S22:  -0.7683 S23:   1.2664                       
REMARK   3      S31:  -0.1616 S32:  -0.4115 S33:   0.2214                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3PJ8 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-NOV-10.                  
REMARK 100 THE RCSB ID CODE IS RCSB062438.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 27-MAY-09                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8                                  
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU MICROMAX-007 HF             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 345 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 18832                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.960                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 21.100                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 89.6                               
REMARK 200  DATA REDUNDANCY                : 6.700                              
REMARK 200  R MERGE                    (I) : 0.06300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 17.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.96                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.07                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.50                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.24200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 7.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.87                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.08                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 3350,  NA-HEPES, PH 8, VAPOR         
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 290K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       27.17500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       36.24000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.94500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       36.24000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       27.17500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.94500            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     LEU A    37                                                      
REMARK 465     ASP A    38                                                      
REMARK 465     THR A    39                                                      
REMARK 465     PRO A   155                                                      
REMARK 465     VAL A   156                                                      
REMARK 465     ARG A   157                                                      
REMARK 465     THR A   158                                                      
REMARK 465     TYR A   159                                                      
REMARK 465     THR A   160                                                      
REMARK 465     HIS A   161                                                      
REMARK 465     GLU A   162                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLU A  40    CB   CG   CD   OE1  OE2                             
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     GLN A  131   CD                                                  
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    ARG A 126      -24.70     88.08                                   
REMARK 500    PRO A 254       49.69   -100.36                                   
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 404 A 299                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2A0C   RELATED DB: PDB                                   
REMARK 900 HUMAN CDK2 IN COMPLEX WITH OLOMOUCINE II, A NOVEL 2,6,9-             
REMARK 900 TRISUBSTITUTED PURINE CYCLIN-DEPENDENT KINASE INHIBITOR              
REMARK 900 RELATED ID: 1G5S   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)          
REMARK 900 IN COMPLEX WITH THE INHIBITOR H717                                   
REMARK 900 RELATED ID: 1W0X   RELATED DB: PDB                                   
REMARK 900 CRYSTALS STRUCTURE OF HUMAN CDK2 IN COMPLEX WITH THE                 
REMARK 900 INHIBITOR OLOMOUCINE.                                                
REMARK 900 RELATED ID: 3DDP   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF PHOSPHORYLATED THR160 CDK2/CYCLIN A IN COMPLEX          
REMARK 900 WITH THE INHIBITOR CR8                                               
REMARK 900 RELATED ID: 3DDQ   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF PHOSPHORYLATED THR160 CDK2/CYCLIN A IN COMPLEX          
REMARK 900 WITH THE INHIBITOR ROSCOVITINE                                       
REMARK 900 RELATED ID: 2A4L   RELATED DB: PDB                                   
REMARK 900 HUMAN CYCLIN-DEPENDENT KINASE 2 IN COMPLEX WITH ROSCOVITINE          
DBREF  3PJ8 A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
SEQADV 3PJ8 GLY A    0  UNP  P24941              EXPRESSION TAG                 
SEQRES   1 A  299  GLY MET GLU ASN PHE GLN LYS VAL GLU LYS ILE GLY GLU          
SEQRES   2 A  299  GLY THR TYR GLY VAL VAL TYR LYS ALA ARG ASN LYS LEU          
SEQRES   3 A  299  THR GLY GLU VAL VAL ALA LEU LYS LYS ILE ARG LEU ASP          
SEQRES   4 A  299  THR GLU THR GLU GLY VAL PRO SER THR ALA ILE ARG GLU          
SEQRES   5 A  299  ILE SER LEU LEU LYS GLU LEU ASN HIS PRO ASN ILE VAL          
SEQRES   6 A  299  LYS LEU LEU ASP VAL ILE HIS THR GLU ASN LYS LEU TYR          
SEQRES   7 A  299  LEU VAL PHE GLU PHE LEU HIS GLN ASP LEU LYS LYS PHE          
SEQRES   8 A  299  MET ASP ALA SER ALA LEU THR GLY ILE PRO LEU PRO LEU          
SEQRES   9 A  299  ILE LYS SER TYR LEU PHE GLN LEU LEU GLN GLY LEU ALA          
SEQRES  10 A  299  PHE CYS HIS SER HIS ARG VAL LEU HIS ARG ASP LEU LYS          
SEQRES  11 A  299  PRO GLN ASN LEU LEU ILE ASN THR GLU GLY ALA ILE LYS          
SEQRES  12 A  299  LEU ALA ASP PHE GLY LEU ALA ARG ALA PHE GLY VAL PRO          
SEQRES  13 A  299  VAL ARG THR TYR THR HIS GLU VAL VAL THR LEU TRP TYR          
SEQRES  14 A  299  ARG ALA PRO GLU ILE LEU LEU GLY CYS LYS TYR TYR SER          
SEQRES  15 A  299  THR ALA VAL ASP ILE TRP SER LEU GLY CYS ILE PHE ALA          
SEQRES  16 A  299  GLU MET VAL THR ARG ARG ALA LEU PHE PRO GLY ASP SER          
SEQRES  17 A  299  GLU ILE ASP GLN LEU PHE ARG ILE PHE ARG THR LEU GLY          
SEQRES  18 A  299  THR PRO ASP GLU VAL VAL TRP PRO GLY VAL THR SER MET          
SEQRES  19 A  299  PRO ASP TYR LYS PRO SER PHE PRO LYS TRP ALA ARG GLN          
SEQRES  20 A  299  ASP PHE SER LYS VAL VAL PRO PRO LEU ASP GLU ASP GLY          
SEQRES  21 A  299  ARG SER LEU LEU SER GLN MET LEU HIS TYR ASP PRO ASN          
SEQRES  22 A  299  LYS ARG ILE SER ALA LYS ALA ALA LEU ALA HIS PRO PHE          
SEQRES  23 A  299  PHE GLN ASP VAL THR LYS PRO VAL PRO HIS LEU ARG LEU          
HET    404  A 299      26                                                       
HETNAM     404 (2R)-2-{[7-(BENZYLAMINO)-3-(PROPAN-2-YL)-1H-PYRAZOLO[4,          
HETNAM   2 404  3-D]PYRIMIDIN-5-YL]AMINO}BUTAN-1-OL                             
FORMUL   2  404    C19 H26 N6 O                                                 
FORMUL   3  HOH   *146(H2 O)                                                    
HELIX    1   1 GLY A    0  GLU A    2  5                                   3    
HELIX    2   2 PRO A   45  GLU A   57  1                                  13    
HELIX    3   3 LEU A   87  SER A   94  1                                   8    
HELIX    4   4 PRO A  100  HIS A  121  1                                  22    
HELIX    5   5 LYS A  129  GLN A  131  5                                   3    
HELIX    6   6 GLY A  147  PHE A  152  1                                   6    
HELIX    7   7 ALA A  170  LEU A  175  1                                   6    
HELIX    8   8 THR A  182  ARG A  199  1                                  18    
HELIX    9   9 SER A  207  GLY A  220  1                                  14    
HELIX   10  10 GLY A  229  MET A  233  5                                   5    
HELIX   11  11 ASP A  247  VAL A  252  1                                   6    
HELIX   12  12 ASP A  256  LEU A  267  1                                  12    
HELIX   13  13 SER A  276  LEU A  281  1                                   6    
HELIX   14  14 ALA A  282  GLN A  287  5                                   6    
SHEET    1   A 5 PHE A   4  GLU A  12  0                                        
SHEET    2   A 5 GLY A  16  ASN A  23 -1  O  LYS A  20   N  GLU A   8           
SHEET    3   A 5 VAL A  29  ILE A  35 -1  O  LEU A  32   N  TYR A  19           
SHEET    4   A 5 LYS A  75  GLU A  81 -1  O  LEU A  78   N  LYS A  33           
SHEET    5   A 5 LEU A  66  THR A  72 -1  N  ILE A  70   O  TYR A  77           
SHEET    1   B 3 GLN A  85  ASP A  86  0                                        
SHEET    2   B 3 LEU A 133  ILE A 135 -1  O  ILE A 135   N  GLN A  85           
SHEET    3   B 3 ILE A 141  LEU A 143 -1  O  LYS A 142   N  LEU A 134           
CISPEP   1 PRO A  253    PRO A  254          0         1.33                     
SITE     1 AC1 10 ILE A  10  ALA A  31  PHE A  80  GLU A  81                    
SITE     2 AC1 10 LEU A  83  HIS A  84  LEU A 134  ALA A 144                    
SITE     3 AC1 10 ASP A 145  HOH A 370                                          
CRYST1   54.350   71.890   72.480  90.00  90.00  90.00 P 21 21 21    4          
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      0.018399  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013910  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013797        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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