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Database: PDB
Entry: 4M11
LinkDB: 4M11
Original site: 4M11 
HEADER    OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 02-AUG-13   4M11              
TITLE     CRYSTAL STRUCTURE OF MURINE CYCLOOXYGENASE-2 COMPLEX WITH MELOXICAM   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROSTAGLANDIN G/H SYNTHASE 2;                              
COMPND   3 CHAIN: A, B, C, D;                                                   
COMPND   4 FRAGMENT: UNP RESIDUES 18-569;                                       
COMPND   5 SYNONYM: CYCLOOXYGENASE-2, COX-2, GLUCOCORTICOID-REGULATED           
COMPND   6 INFLAMMATORY CYCLOOXYGENASE, GRIPGHS, MACROPHAGE ACTIVATION-         
COMPND   7 ASSOCIATED MARKER PROTEIN P71/73, PES-2, PHS II, PROSTAGLANDIN H2    
COMPND   8 SYNTHASE 2, PGH SYNTHASE 2, PGHS-2, PROSTAGLANDIN-ENDOPEROXIDE       
COMPND   9 SYNTHASE 2, TIS10 PROTEIN;                                           
COMPND  10 EC: 1.14.99.1;                                                       
COMPND  11 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: MOUSE;                                              
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 GENE: PTGS2, COX-2, COX2, PGHS-B, TIS10;                             
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: SF21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PVL1393                                   
KEYWDS    NSAID, COX, DIOXYGENASE, PEROXIDASE, GLYCOSYLATION, OXIDOREDUCTASE-   
KEYWDS   2 OXIDOREDUCTASE INHIBITOR COMPLEX                                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.XU,S.BANERJEE,D.J.HERMANSON,L.J.MARNETT                             
REVDAT   3   14-MAY-14 4M11    1       JRNL                                     
REVDAT   2   12-FEB-14 4M11    1       JRNL                                     
REVDAT   1   22-JAN-14 4M11    0                                                
JRNL        AUTH   S.XU,D.J.HERMANSON,S.BANERJEE,K.GHEBRESELASIE,G.M.CLAYTON,   
JRNL        AUTH 2 R.M.GARAVITO,L.J.MARNETT                                     
JRNL        TITL   OXICAMS BIND IN A NOVEL MODE TO THE CYCLOOXYGENASE ACTIVE    
JRNL        TITL 2 SITE VIA A TWO-WATER-MEDIATED H-BONDING NETWORK.             
JRNL        REF    J.BIOL.CHEM.                  V. 289  6799 2014              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   24425867                                                     
JRNL        DOI    10.1074/JBC.M113.517987                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.45 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8.2_1309)                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT 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) : 2.45                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 49.95                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.330                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 106689                         
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.203                           
REMARK   3   R VALUE            (WORKING SET) : 0.202                           
REMARK   3   FREE R VALUE                     : 0.231                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 5330                            
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 49.9642 -  7.6005    0.96     3545   183  0.1900 0.2168        
REMARK   3     2  7.6005 -  6.0361    0.99     3505   183  0.1823 0.1814        
REMARK   3     3  6.0361 -  5.2740    0.99     3496   185  0.1842 0.1979        
REMARK   3     4  5.2740 -  4.7923    0.94     3266   177  0.1501 0.1731        
REMARK   3     5  4.7923 -  4.4490    0.98     3418   181  0.1578 0.1677        
REMARK   3     6  4.4490 -  4.1868    0.99     3370   178  0.1580 0.1717        
REMARK   3     7  4.1868 -  3.9772    0.99     3450   182  0.1642 0.1807        
REMARK   3     8  3.9772 -  3.8042    0.99     3356   178  0.1708 0.1811        
REMARK   3     9  3.8042 -  3.6578    0.99     3435   181  0.1821 0.2275        
REMARK   3    10  3.6578 -  3.5316    0.99     3401   179  0.1923 0.2166        
REMARK   3    11  3.5316 -  3.4212    0.99     3395   176  0.1950 0.2404        
REMARK   3    12  3.4212 -  3.3234    0.98     3343   179  0.2158 0.2399        
REMARK   3    13  3.3234 -  3.2359    0.96     3269   174  0.2215 0.2514        
REMARK   3    14  3.2359 -  3.1570    0.99     3359   175  0.2209 0.2410        
REMARK   3    15  3.1570 -  3.0853    0.99     3408   181  0.2302 0.2897        
REMARK   3    16  3.0853 -  3.0196    0.99     3368   173  0.2456 0.2632        
REMARK   3    17  3.0196 -  2.9592    0.99     3392   179  0.2374 0.2931        
REMARK   3    18  2.9592 -  2.9034    0.99     3346   174  0.2425 0.2837        
REMARK   3    19  2.9034 -  2.8515    0.99     3393   180  0.2408 0.2698        
REMARK   3    20  2.8515 -  2.8032    0.99     3370   178  0.2417 0.2850        
REMARK   3    21  2.8032 -  2.7580    0.99     3383   179  0.2338 0.2603        
REMARK   3    22  2.7580 -  2.7155    0.99     3393   173  0.2335 0.2949        
REMARK   3    23  2.7155 -  2.6756    0.99     3346   177  0.2369 0.3035        
REMARK   3    24  2.6756 -  2.6379    0.99     3392   177  0.2508 0.3223        
REMARK   3    25  2.6379 -  2.6023    0.99     3341   177  0.2519 0.2744        
REMARK   3    26  2.6023 -  2.5685    0.99     3362   179  0.2591 0.3033        
REMARK   3    27  2.5685 -  2.5364    0.95     3232   165  0.2644 0.3211        
REMARK   3    28  2.5364 -  2.5058    0.98     3310   177  0.2582 0.3102        
REMARK   3    29  2.5058 -  2.4767    0.99     3326   174  0.2757 0.3561        
REMARK   3    30  2.4767 -  2.4500    0.98     3389   176  0.2744 0.3133        
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              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.290            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 27.540           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 34.48                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 34.20                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
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      :  0.009          19104                                  
REMARK   3   ANGLE     :  1.166          25942                                  
REMARK   3   CHIRALITY :  0.084           2734                                  
REMARK   3   PLANARITY :  0.005           3308                                  
REMARK   3   DIHEDRAL  : 14.908           7010                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 80                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 33:45)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.3943  61.2945  36.5819              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7902 T22:   0.3319                                     
REMARK   3      T33:   0.3350 T12:   0.1723                                     
REMARK   3      T13:   0.0935 T23:   0.0660                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.9317 L22:   2.7641                                     
REMARK   3      L33:   4.1232 L12:   0.2499                                     
REMARK   3      L13:   0.1473 L23:  -1.6357                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3497 S12:  -0.2616 S13:   0.5350                       
REMARK   3      S21:   0.3043 S22:   0.3664 S23:   0.5501                       
REMARK   3      S31:  -0.3126 S32:  -0.4201 S33:  -0.5032                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 46:56)                              
REMARK   3    ORIGIN FOR THE GROUP (A): -12.4860  64.8434  42.3365              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6211 T22:   0.4275                                     
REMARK   3      T33:   0.3962 T12:   0.2297                                     
REMARK   3      T13:   0.0710 T23:   0.0504                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.6955 L22:   3.0338                                     
REMARK   3      L33:   3.0287 L12:   2.6199                                     
REMARK   3      L13:  -3.6669 L23:  -0.0068                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2777 S12:   0.6814 S13:   0.8463                       
REMARK   3      S21:   0.5680 S22:   0.0844 S23:   0.2291                       
REMARK   3      S31:  -0.5711 S32:  -0.6064 S33:  -0.1673                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 57:74)                              
REMARK   3    ORIGIN FOR THE GROUP (A):   2.9905  69.1089  41.0052              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7036 T22:   0.2650                                     
REMARK   3      T33:   0.4465 T12:  -0.0757                                     
REMARK   3      T13:   0.1955 T23:   0.0561                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8428 L22:   2.2123                                     
REMARK   3      L33:   2.8206 L12:   0.2868                                     
REMARK   3      L13:  -1.1529 L23:  -1.7183                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2505 S12:   0.2679 S13:   0.6995                       
REMARK   3      S21:  -0.5610 S22:  -0.1269 S23:  -0.3862                       
REMARK   3      S31:  -0.4241 S32:   0.2925 S33:  -0.0994                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 75:89)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  16.4718  64.3743  32.5606              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6164 T22:   0.3552                                     
REMARK   3      T33:   0.7473 T12:  -0.0344                                     
REMARK   3      T13:   0.3214 T23:  -0.0105                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2105 L22:   4.6416                                     
REMARK   3      L33:   3.3168 L12:  -1.0137                                     
REMARK   3      L13:  -0.8436 L23:   3.9228                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.8326 S12:   0.0183 S13:   0.7509                       
REMARK   3      S21:  -0.4369 S22:   0.0490 S23:  -0.7026                       
REMARK   3      S31:  -0.7537 S32:  -0.4504 S33:  -0.9821                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 90:114)                             
REMARK   3    ORIGIN FOR THE GROUP (A):  30.7036  49.2797  31.5745              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3786 T22:   0.3399                                     
REMARK   3      T33:   0.4899 T12:  -0.1881                                     
REMARK   3      T13:   0.1532 T23:   0.0164                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4894 L22:   1.9003                                     
REMARK   3      L33:   5.7760 L12:  -2.5024                                     
REMARK   3      L13:   2.7726 L23:  -1.3287                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.6143 S12:   0.4517 S13:   0.2993                       
REMARK   3      S21:   0.1661 S22:  -0.4749 S23:  -0.1101                       
REMARK   3      S31:  -0.5708 S32:   1.3092 S33:  -0.0198                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 115:123)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  17.1474  52.9149  39.4178              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4653 T22:   0.3617                                     
REMARK   3      T33:   0.4383 T12:  -0.0667                                     
REMARK   3      T13:   0.0640 T23:  -0.0068                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5989 L22:   1.1775                                     
REMARK   3      L33:   2.6491 L12:  -1.1982                                     
REMARK   3      L13:   0.9575 L23:   0.6611                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3387 S12:  -0.2943 S13:   1.3025                       
REMARK   3      S21:  -0.0522 S22:   0.2970 S23:   0.0916                       
REMARK   3      S31:  -0.3326 S32:   0.5104 S33:   0.0877                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 124:156)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.0650  47.1288  45.0372              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3167 T22:   0.2063                                     
REMARK   3      T33:   0.2281 T12:   0.0650                                     
REMARK   3      T13:  -0.0171 T23:   0.0095                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9603 L22:   1.0556                                     
REMARK   3      L33:   2.6079 L12:  -0.2182                                     
REMARK   3      L13:  -0.9274 L23:   0.6320                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1544 S12:   0.0005 S13:   0.0677                       
REMARK   3      S21:  -0.0842 S22:  -0.1370 S23:  -0.1401                       
REMARK   3      S31:  -0.4103 S32:  -0.2911 S33:  -0.0111                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 157:183)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -10.8574  47.9840  22.0486              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5013 T22:   0.6508                                     
REMARK   3      T33:   0.3346 T12:   0.2617                                     
REMARK   3      T13:  -0.0757 T23:  -0.0099                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1526 L22:   3.3956                                     
REMARK   3      L33:   2.4022 L12:  -0.8725                                     
REMARK   3      L13:  -1.2331 L23:   1.9807                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0333 S12:   0.4078 S13:  -0.0031                       
REMARK   3      S21:  -0.2555 S22:  -0.3315 S23:   0.6092                       
REMARK   3      S31:  -0.4116 S32:  -0.2066 S33:   0.3187                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 184:193)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  11.0709  35.9240  13.9372              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4041 T22:   0.5247                                     
REMARK   3      T33:   0.2749 T12:   0.1709                                     
REMARK   3      T13:   0.1053 T23:   0.0443                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.6204 L22:   2.9535                                     
REMARK   3      L33:   3.0630 L12:   2.5991                                     
REMARK   3      L13:   1.8150 L23:   1.3059                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5697 S12:   1.4426 S13:   0.4535                       
REMARK   3      S21:  -0.3884 S22:  -0.4946 S23:  -0.0061                       
REMARK   3      S31:   0.1856 S32:  -0.1418 S33:   0.0125                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 194:239)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   5.2467  30.4303  38.6902              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2519 T22:   0.2053                                     
REMARK   3      T33:   0.2352 T12:   0.0025                                     
REMARK   3      T13:   0.0239 T23:  -0.0320                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9912 L22:   1.0882                                     
REMARK   3      L33:   1.0664 L12:  -0.8922                                     
REMARK   3      L13:   0.3717 L23:   0.4399                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0964 S12:   0.1542 S13:  -0.2299                       
REMARK   3      S21:  -0.1194 S22:  -0.0610 S23:   0.1901                       
REMARK   3      S31:  -0.0012 S32:  -0.3307 S33:   0.1296                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 240:266)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  12.0607  12.7730  44.6407              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2452 T22:   0.0977                                     
REMARK   3      T33:   0.3317 T12:  -0.0035                                     
REMARK   3      T13:   0.0257 T23:  -0.0252                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2492 L22:   2.0922                                     
REMARK   3      L33:   2.7249 L12:   0.3006                                     
REMARK   3      L13:   0.1568 L23:   0.3934                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0458 S12:  -0.1016 S13:  -0.6100                       
REMARK   3      S21:   0.0026 S22:  -0.1816 S23:   0.1414                       
REMARK   3      S31:   0.3494 S32:   0.0595 S33:   0.0907                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 267:278)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.5380  13.2574  37.7421              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2774 T22:   0.2447                                     
REMARK   3      T33:   0.4823 T12:  -0.0483                                     
REMARK   3      T13:  -0.0323 T23:  -0.1368                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9052 L22:   3.5402                                     
REMARK   3      L33:   6.2224 L12:   3.0464                                     
REMARK   3      L13:   1.6889 L23:  -0.1769                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2259 S12:  -0.0201 S13:  -0.7587                       
REMARK   3      S21:  -0.3063 S22:  -0.1299 S23:   0.5469                       
REMARK   3      S31:   0.8311 S32:  -0.4659 S33:  -0.1320                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 279:292)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   3.4632  15.1317  35.5278              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3647 T22:   0.2812                                     
REMARK   3      T33:   0.4472 T12:  -0.0398                                     
REMARK   3      T13:  -0.0630 T23:  -0.0575                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7267 L22:   1.6740                                     
REMARK   3      L33:   5.9541 L12:   1.2878                                     
REMARK   3      L13:   1.8929 L23:   3.0847                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2010 S12:   0.2122 S13:  -0.8139                       
REMARK   3      S21:  -0.0914 S22:  -0.5907 S23:   0.7548                       
REMARK   3      S31:   0.4844 S32:  -0.6042 S33:   0.4679                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 293:352)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  19.3430  24.5315  43.5478              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1665 T22:   0.2229                                     
REMARK   3      T33:   0.2019 T12:   0.0134                                     
REMARK   3      T13:   0.0177 T23:  -0.0132                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1101 L22:   1.2207                                     
REMARK   3      L33:   2.7926 L12:  -0.1242                                     
REMARK   3      L13:  -0.4600 L23:   0.1827                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0132 S12:  -0.0454 S13:  -0.0122                       
REMARK   3      S21:   0.0620 S22:  -0.0193 S23:  -0.0003                       
REMARK   3      S31:   0.1900 S32:   0.4136 S33:   0.0135                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 353:366)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  25.3665  44.0306  37.8067              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3082 T22:   0.4968                                     
REMARK   3      T33:   0.3651 T12:   0.0134                                     
REMARK   3      T13:   0.0885 T23:   0.0508                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5044 L22:   1.7057                                     
REMARK   3      L33:   8.7251 L12:   0.0245                                     
REMARK   3      L13:  -1.3503 L23:   0.3392                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0477 S12:   0.0829 S13:   0.4689                       
REMARK   3      S21:  -0.2496 S22:  -0.1193 S23:  -0.2924                       
REMARK   3      S31:  -0.4108 S32:   1.9377 S33:  -0.0323                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 367:391)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   9.0425  42.2517  38.4343              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2596 T22:   0.1860                                     
REMARK   3      T33:   0.2299 T12:   0.0554                                     
REMARK   3      T13:   0.0568 T23:   0.0307                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9785 L22:   0.6422                                     
REMARK   3      L33:   3.1356 L12:  -0.6334                                     
REMARK   3      L13:  -1.3278 L23:   0.7366                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0451 S12:   0.2351 S13:   0.2075                       
REMARK   3      S21:  -0.1475 S22:  -0.1547 S23:  -0.0996                       
REMARK   3      S31:  -0.0857 S32:   0.0841 S33:   0.0743                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 392:429)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  12.2413  18.2281  21.2919              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2735 T22:   0.4106                                     
REMARK   3      T33:   0.2741 T12:   0.0555                                     
REMARK   3      T13:  -0.0124 T23:  -0.1124                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7246 L22:   3.9748                                     
REMARK   3      L33:   1.9009 L12:   0.4087                                     
REMARK   3      L13:   1.7310 L23:  -0.6361                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1658 S12:   0.7227 S13:  -0.4022                       
REMARK   3      S21:  -0.5334 S22:  -0.1160 S23:  -0.0097                       
REMARK   3      S31:   0.0058 S32:  -0.1911 S33:  -0.0559                       
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 430:511)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   0.1591  47.4291  21.4863              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4426 T22:   0.3876                                     
REMARK   3      T33:   0.2422 T12:   0.1697                                     
REMARK   3      T13:   0.0421 T23:   0.0870                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1883 L22:   1.5797                                     
REMARK   3      L33:   1.0908 L12:  -0.3285                                     
REMARK   3      L13:  -0.0594 L23:   0.3143                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1952 S12:   0.3895 S13:   0.1687                       
REMARK   3      S21:  -0.4139 S22:  -0.0999 S23:  -0.0370                       
REMARK   3      S31:  -0.4252 S32:  -0.3178 S33:  -0.0888                       
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 512:578)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  20.5775  35.3581  39.1320              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1957 T22:   0.2052                                     
REMARK   3      T33:   0.2521 T12:  -0.0381                                     
REMARK   3      T13:   0.0190 T23:  -0.0299                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3065 L22:   0.1458                                     
REMARK   3      L33:   2.1518 L12:  -0.3941                                     
REMARK   3      L13:  -0.1467 L23:   0.1030                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0885 S12:  -0.0199 S13:   0.1534                       
REMARK   3      S21:  -0.0069 S22:  -0.0611 S23:  -0.2027                       
REMARK   3      S31:  -0.1628 S32:   0.1750 S33:  -0.0146                       
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    SELECTION: (CHAIN A AND RESID 579:583)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  23.4782  31.1171  23.1212              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3642 T22:   0.5295                                     
REMARK   3      T33:   0.3099 T12:   0.0940                                     
REMARK   3      T13:   0.0015 T23:  -0.0135                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4238 L22:   4.4814                                     
REMARK   3      L33:   2.1816 L12:  -0.1365                                     
REMARK   3      L13:  -2.7220 L23:   0.2853                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2998 S12:   0.3255 S13:  -0.1386                       
REMARK   3      S21:  -0.6570 S22:  -0.1772 S23:  -0.5105                       
REMARK   3      S31:   0.1045 S32:   1.5139 S33:  -0.1013                       
REMARK   3   TLS GROUP : 21                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 33:52)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  27.0054  28.4851  67.8615              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3595 T22:   0.7520                                     
REMARK   3      T33:   0.3437 T12:   0.1509                                     
REMARK   3      T13:  -0.0646 T23:   0.0223                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1485 L22:   2.5074                                     
REMARK   3      L33:   2.5769 L12:   0.4522                                     
REMARK   3      L13:  -0.6796 L23:   1.0739                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1146 S12:  -0.0826 S13:   0.1041                       
REMARK   3      S21:   0.2492 S22:  -0.0035 S23:  -0.1443                       
REMARK   3      S31:   0.4288 S32:  -0.1530 S33:  -0.1016                       
REMARK   3   TLS GROUP : 22                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 53:70)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  32.5746  34.5800  65.3129              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2639 T22:   0.8453                                     
REMARK   3      T33:   0.4240 T12:   0.0933                                     
REMARK   3      T13:  -0.1001 T23:  -0.1218                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3892 L22:   1.6752                                     
REMARK   3      L33:   2.5380 L12:  -0.3202                                     
REMARK   3      L13:   1.0868 L23:  -0.6357                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0075 S12:  -0.1517 S13:  -0.0303                       
REMARK   3      S21:   0.0768 S22:   0.2441 S23:  -0.3849                       
REMARK   3      S31:   0.3299 S32:   1.0708 S33:  -0.1255                       
REMARK   3   TLS GROUP : 23                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 71:81)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  35.6020  49.8086  68.3972              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4989 T22:   0.9983                                     
REMARK   3      T33:   0.9016 T12:  -0.2977                                     
REMARK   3      T13:   0.0234 T23:  -0.2468                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0552 L22:   6.7580                                     
REMARK   3      L33:   2.2878 L12:   0.7190                                     
REMARK   3      L13:   0.1036 L23:  -0.3313                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0919 S12:  -0.9405 S13:   2.1835                       
REMARK   3      S21:   0.4006 S22:  -0.1119 S23:  -0.7798                       
REMARK   3      S31:  -0.7002 S32:   0.8944 S33:   0.0704                       
REMARK   3   TLS GROUP : 24                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 82:92)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  21.6782  56.7151  79.2626              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3920 T22:   0.7410                                     
REMARK   3      T33:   0.7823 T12:  -0.0156                                     
REMARK   3      T13:  -0.0805 T23:  -0.2439                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0765 L22:   4.0457                                     
REMARK   3      L33:   1.9987 L12:   0.3610                                     
REMARK   3      L13:   0.1400 L23:  -0.4558                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0331 S12:  -1.0533 S13:  -0.1573                       
REMARK   3      S21:  -0.3107 S22:   0.2866 S23:  -1.0325                       
REMARK   3      S31:  -0.2394 S32:   0.3097 S33:  -0.1723                       
REMARK   3   TLS GROUP : 25                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 93:110)                             
REMARK   3    ORIGIN FOR THE GROUP (A):  12.4701  69.2741  74.9888              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4696 T22:   0.4840                                     
REMARK   3      T33:   0.7099 T12:  -0.1354                                     
REMARK   3      T13:   0.0514 T23:  -0.2020                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.6605 L22:   3.1106                                     
REMARK   3      L33:   6.3504 L12:  -1.4568                                     
REMARK   3      L13:   3.4294 L23:   0.4945                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.7279 S12:  -0.5580 S13:   0.8027                       
REMARK   3      S21:  -0.0656 S22:   0.0706 S23:  -0.0458                       
REMARK   3      S31:  -0.9575 S32:   0.3327 S33:   0.5825                       
REMARK   3   TLS GROUP : 26                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 111:122)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  16.0829  57.5680  66.6881              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2572 T22:   0.7973                                     
REMARK   3      T33:   0.6567 T12:  -0.2722                                     
REMARK   3      T13:   0.0674 T23:  -0.1902                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7874 L22:   6.1324                                     
REMARK   3      L33:   3.7888 L12:   3.2224                                     
REMARK   3      L13:  -1.0032 L23:  -0.7690                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0107 S12:  -0.0694 S13:  -0.5114                       
REMARK   3      S21:   0.2368 S22:  -0.3102 S23:  -1.8919                       
REMARK   3      S31:   0.3826 S32:   0.5279 S33:   0.4180                       
REMARK   3   TLS GROUP : 27                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 123:160)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  12.8147  31.2994  63.5644              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2711 T22:   0.2792                                     
REMARK   3      T33:   0.2219 T12:   0.0873                                     
REMARK   3      T13:  -0.0089 T23:  -0.0171                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0018 L22:   2.4172                                     
REMARK   3      L33:   3.4313 L12:  -0.0589                                     
REMARK   3      L13:   0.3447 L23:   0.3106                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1032 S12:  -0.6032 S13:   0.0677                       
REMARK   3      S21:  -0.0933 S22:   0.0594 S23:  -0.0281                       
REMARK   3      S31:   0.2282 S32:   0.5349 S33:   0.0098                       
REMARK   3   TLS GROUP : 28                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 161:186)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  10.6402  29.2414  88.9799              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4990 T22:   0.6765                                     
REMARK   3      T33:   0.2156 T12:   0.1903                                     
REMARK   3      T13:   0.0145 T23:   0.0520                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0888 L22:   3.2138                                     
REMARK   3      L33:   0.7362 L12:  -1.3714                                     
REMARK   3      L13:  -1.3290 L23:   1.2571                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2238 S12:  -0.2391 S13:  -0.2065                       
REMARK   3      S21:   0.8843 S22:   0.0619 S23:  -0.0612                       
REMARK   3      S31:   0.4318 S32:   0.5038 S33:   0.1518                       
REMARK   3   TLS GROUP : 29                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 187:212)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.0460  47.7198  79.1048              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2845 T22:   0.4453                                     
REMARK   3      T33:   0.2904 T12:  -0.0021                                     
REMARK   3      T13:   0.0128 T23:  -0.0275                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7467 L22:   1.2485                                     
REMARK   3      L33:   1.0634 L12:  -0.7133                                     
REMARK   3      L13:  -0.1660 L23:   0.0775                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0470 S12:  -0.4122 S13:  -0.0437                       
REMARK   3      S21:   0.2388 S22:   0.0190 S23:  -0.0595                       
REMARK   3      S31:   0.0048 S32:  -0.0357 S33:  -0.0959                       
REMARK   3   TLS GROUP : 30                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 213:222)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.6253  28.8226  67.2072              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3546 T22:   0.3943                                     
REMARK   3      T33:   0.3164 T12:   0.0334                                     
REMARK   3      T13:   0.0825 T23:   0.0060                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1024 L22:   5.3863                                     
REMARK   3      L33:   5.2029 L12:  -4.0362                                     
REMARK   3      L13:  -0.1180 L23:  -0.6684                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2065 S12:   0.3520 S13:  -0.8791                       
REMARK   3      S21:   0.1898 S22:  -0.0124 S23:   1.4397                       
REMARK   3      S31:   0.3669 S32:   0.0035 S33:   0.2466                       
REMARK   3   TLS GROUP : 31                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 223:267)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -17.6643  45.2778  62.7010              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1838 T22:   0.1691                                     
REMARK   3      T33:   0.2394 T12:   0.0004                                     
REMARK   3      T13:   0.0091 T23:   0.0040                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0138 L22:   0.4664                                     
REMARK   3      L33:   2.8065 L12:  -0.4197                                     
REMARK   3      L13:  -0.6818 L23:   0.2904                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0434 S12:  -0.0763 S13:  -0.1561                       
REMARK   3      S21:  -0.0001 S22:  -0.0185 S23:   0.1671                       
REMARK   3      S31:   0.0636 S32:  -0.3292 S33:  -0.0115                       
REMARK   3   TLS GROUP : 32                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 268:278)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -21.1738  34.8628  70.4986              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2327 T22:   0.3833                                     
REMARK   3      T33:   0.5595 T12:   0.0109                                     
REMARK   3      T13:  -0.0714 T23:   0.0392                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.7139 L22:   5.2906                                     
REMARK   3      L33:   3.0336 L12:   0.6492                                     
REMARK   3      L13:   0.4445 L23:  -2.8358                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1557 S12:  -0.5683 S13:  -0.5342                       
REMARK   3      S21:  -0.1730 S22:   0.5393 S23:   0.7691                       
REMARK   3      S31:  -0.1390 S32:  -0.7739 S33:  -0.6649                       
REMARK   3   TLS GROUP : 33                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 279:364)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -10.0485  53.4588  66.0589              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3001 T22:   0.2247                                     
REMARK   3      T33:   0.2559 T12:   0.0360                                     
REMARK   3      T13:   0.0248 T23:  -0.0318                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9627 L22:   0.5256                                     
REMARK   3      L33:   1.3036 L12:   0.1753                                     
REMARK   3      L13:   0.2871 L23:   0.2870                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0294 S12:  -0.2556 S13:   0.1612                       
REMARK   3      S21:   0.0357 S22:   0.0065 S23:  -0.0253                       
REMARK   3      S31:  -0.2608 S32:  -0.0856 S33:  -0.0200                       
REMARK   3   TLS GROUP : 34                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 365:394)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   5.7099  46.1133  70.0832              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1921 T22:   0.4136                                     
REMARK   3      T33:   0.2635 T12:  -0.0413                                     
REMARK   3      T13:  -0.0001 T23:  -0.0643                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4562 L22:   0.9747                                     
REMARK   3      L33:   1.9294 L12:  -0.6625                                     
REMARK   3      L13:  -0.4851 L23:   0.6368                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0294 S12:  -0.4014 S13:   0.0762                       
REMARK   3      S21:   0.1509 S22:  -0.0316 S23:  -0.1618                       
REMARK   3      S31:  -0.0765 S32:   0.3220 S33:   0.0787                       
REMARK   3   TLS GROUP : 35                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 395:407)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -16.5650  45.7838  90.2209              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5725 T22:   0.6427                                     
REMARK   3      T33:   0.2918 T12:   0.0998                                     
REMARK   3      T13:   0.0570 T23:   0.0080                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.5517 L22:   7.4087                                     
REMARK   3      L33:   6.2111 L12:   1.1961                                     
REMARK   3      L13:  -0.4621 L23:  -0.6773                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0959 S12:  -0.8194 S13:   0.3090                       
REMARK   3      S21:   0.9347 S22:   0.4658 S23:   0.7162                       
REMARK   3      S31:   0.8762 S32:  -0.4302 S33:  -0.3125                       
REMARK   3   TLS GROUP : 36                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 408:430)                            
REMARK   3    ORIGIN FOR THE GROUP (A): -17.4170  50.4528  83.7138              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3746 T22:   0.5904                                     
REMARK   3      T33:   0.3410 T12:   0.0420                                     
REMARK   3      T13:   0.0917 T23:  -0.0680                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.4009 L22:   1.2215                                     
REMARK   3      L33:   2.5822 L12:  -1.2806                                     
REMARK   3      L13:   2.2213 L23:  -1.0957                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2709 S12:  -1.0492 S13:  -0.0860                       
REMARK   3      S21:   0.2973 S22:   0.3338 S23:   0.0720                       
REMARK   3      S31:  -0.0132 S32:  -0.6310 S33:  -0.0512                       
REMARK   3   TLS GROUP : 37                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 431:482)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  11.6030  37.2195  83.1746              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3537 T22:   0.6635                                     
REMARK   3      T33:   0.2801 T12:   0.1124                                     
REMARK   3      T13:  -0.0634 T23:  -0.0397                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8368 L22:   0.5372                                     
REMARK   3      L33:   0.9233 L12:  -0.4513                                     
REMARK   3      L13:  -0.9142 L23:   0.4078                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0894 S12:  -0.4600 S13:  -0.0184                       
REMARK   3      S21:   0.3087 S22:   0.1979 S23:  -0.0731                       
REMARK   3      S31:   0.0228 S32:   0.3950 S33:  -0.1009                       
REMARK   3   TLS GROUP : 38                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 483:493)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  15.8273  37.0171  96.5325              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5910 T22:   1.2841                                     
REMARK   3      T33:   0.4120 T12:   0.2741                                     
REMARK   3      T13:  -0.1329 T23:  -0.0903                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4571 L22:   3.4688                                     
REMARK   3      L33:   3.3505 L12:  -2.4447                                     
REMARK   3      L13:   1.8134 L23:  -2.3300                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3582 S12:  -0.3363 S13:   0.0529                       
REMARK   3      S21:   0.5169 S22:  -0.3323 S23:  -0.0890                       
REMARK   3      S31:  -0.2799 S32:   0.2158 S33:   0.3342                       
REMARK   3   TLS GROUP : 39                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 494:578)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   3.0008  51.9115  71.9989              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2809 T22:   0.3195                                     
REMARK   3      T33:   0.2514 T12:  -0.0343                                     
REMARK   3      T13:   0.0150 T23:  -0.1046                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1193 L22:   1.0697                                     
REMARK   3      L33:   1.1706 L12:  -0.5316                                     
REMARK   3      L13:  -0.4342 L23:   0.1234                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0696 S12:  -0.3490 S13:   0.2461                       
REMARK   3      S21:   0.0982 S22:   0.1286 S23:  -0.1864                       
REMARK   3      S31:  -0.1473 S32:   0.2008 S33:  -0.0283                       
REMARK   3   TLS GROUP : 40                                                     
REMARK   3    SELECTION: (CHAIN B AND RESID 579:583)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.5293  59.6040  84.2650              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3693 T22:   0.8517                                     
REMARK   3      T33:   0.2800 T12:   0.2628                                     
REMARK   3      T13:   0.0355 T23:  -0.1818                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0252 L22:   2.0642                                     
REMARK   3      L33:   2.0004 L12:   2.4637                                     
REMARK   3      L13:  -0.8020 L23:  -1.4607                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3715 S12:  -0.9679 S13:   1.2874                       
REMARK   3      S21:   0.3034 S22:   0.1409 S23:   0.1165                       
REMARK   3      S31:  -1.0016 S32:  -0.1524 S33:  -0.1227                       
REMARK   3   TLS GROUP : 41                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 33:45)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  55.0991   4.9934  58.9094              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5489 T22:   0.0966                                     
REMARK   3      T33:   0.2439 T12:  -0.0761                                     
REMARK   3      T13:  -0.0541 T23:  -0.0477                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.6586 L22:   1.5666                                     
REMARK   3      L33:   4.2459 L12:  -0.4005                                     
REMARK   3      L13:   3.7794 L23:  -1.6757                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.6214 S12:  -0.9314 S13:  -0.6097                       
REMARK   3      S21:  -0.2508 S22:  -0.0244 S23:  -0.1586                       
REMARK   3      S31:  -0.4775 S32:  -0.4060 S33:  -0.2053                       
REMARK   3   TLS GROUP : 42                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 46:56)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  48.9794   1.4260  53.1275              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4590 T22:   0.3384                                     
REMARK   3      T33:   0.3016 T12:  -0.0666                                     
REMARK   3      T13:  -0.0010 T23:   0.0578                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.5534 L22:   5.2156                                     
REMARK   3      L33:   5.4196 L12:  -3.6996                                     
REMARK   3      L13:   4.7287 L23:  -0.1895                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1630 S12:  -0.2331 S13:  -1.0288                       
REMARK   3      S21:  -0.0264 S22:   0.3239 S23:  -0.1356                       
REMARK   3      S31:   0.7945 S32:  -0.9769 S33:  -0.0660                       
REMARK   3   TLS GROUP : 43                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 57:73)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  63.7078  -2.0488  54.0888              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6533 T22:  -0.0580                                     
REMARK   3      T33:   0.3200 T12:   0.0107                                     
REMARK   3      T13:  -0.0357 T23:   0.0540                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7199 L22:   2.1817                                     
REMARK   3      L33:   2.4900 L12:  -0.4998                                     
REMARK   3      L13:   0.6868 L23:  -0.7424                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0678 S12:  -0.1983 S13:  -0.2392                       
REMARK   3      S21:   0.8445 S22:  -0.1210 S23:  -0.1661                       
REMARK   3      S31:   0.4499 S32:  -0.2940 S33:  -0.0570                       
REMARK   3   TLS GROUP : 44                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 74:83)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  77.0906  -2.7957  58.5081              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2745 T22:   0.3011                                     
REMARK   3      T33:   0.8180 T12:   0.2199                                     
REMARK   3      T13:  -0.1248 T23:  -0.0158                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.7293 L22:   1.5789                                     
REMARK   3      L33:   7.2342 L12:  -1.5536                                     
REMARK   3      L13:   0.3981 L23:   0.8531                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5131 S12:   0.1835 S13:   0.2892                       
REMARK   3      S21:   0.6974 S22:   0.1954 S23:  -1.5372                       
REMARK   3      S31:   0.1054 S32:   0.5708 S33:   0.3154                       
REMARK   3   TLS GROUP : 45                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 84:89)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  79.5152   9.4150  68.4486              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2474 T22:   0.4448                                     
REMARK   3      T33:   0.7071 T12:   0.0437                                     
REMARK   3      T13:  -0.0857 T23:   0.0301                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.1191 L22:   0.7289                                     
REMARK   3      L33:   3.6696 L12:  -1.5534                                     
REMARK   3      L13:  -0.6165 L23:  -0.2508                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2646 S12:   0.2087 S13:  -1.7117                       
REMARK   3      S21:   0.4632 S22:   0.0238 S23:  -0.5653                       
REMARK   3      S31:   0.2576 S32:  -0.2779 S33:   0.1859                       
REMARK   3   TLS GROUP : 46                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 90:114)                             
REMARK   3    ORIGIN FOR THE GROUP (A):  91.9848  17.5353  63.7471              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2698 T22:   0.4391                                     
REMARK   3      T33:   0.3772 T12:   0.0749                                     
REMARK   3      T13:  -0.0219 T23:   0.0220                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5886 L22:   2.3847                                     
REMARK   3      L33:   6.2649 L12:   0.8286                                     
REMARK   3      L13:  -1.6026 L23:  -2.4570                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2822 S12:  -0.1670 S13:  -0.1975                       
REMARK   3      S21:   0.0551 S22:  -0.4992 S23:  -0.2532                       
REMARK   3      S31:  -0.1332 S32:   1.3569 S33:   0.2352                       
REMARK   3   TLS GROUP : 47                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 115:122)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  79.2878  14.0758  55.9234              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.8107 T22:   0.4304                                     
REMARK   3      T33:   0.4209 T12:   0.1669                                     
REMARK   3      T13:   0.0305 T23:   0.0205                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1709 L22:   3.0846                                     
REMARK   3      L33:   0.4396 L12:   3.1250                                     
REMARK   3      L13:  -0.4289 L23:  -0.4653                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2222 S12:  -0.1429 S13:  -0.9491                       
REMARK   3      S21:  -1.0604 S22:  -0.2242 S23:  -0.1787                       
REMARK   3      S31:   0.7841 S32:  -0.2217 S33:   0.3791                       
REMARK   3   TLS GROUP : 48                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 123:156)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  57.3884  19.2634  50.9724              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2088 T22:   0.1452                                     
REMARK   3      T33:   0.2224 T12:  -0.0500                                     
REMARK   3      T13:   0.0011 T23:   0.0061                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7243 L22:   0.5454                                     
REMARK   3      L33:   2.5463 L12:  -0.0849                                     
REMARK   3      L13:  -0.3549 L23:  -0.1104                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0311 S12:  -0.0130 S13:  -0.0866                       
REMARK   3      S21:   0.1034 S22:  -0.0927 S23:   0.0446                       
REMARK   3      S31:   0.1059 S32:  -0.1640 S33:   0.0920                       
REMARK   3   TLS GROUP : 49                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 157:174)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  47.4987  13.6988  69.6842              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3454 T22:   0.4077                                     
REMARK   3      T33:   0.3514 T12:  -0.1101                                     
REMARK   3      T13:   0.0499 T23:  -0.0218                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7531 L22:   5.6172                                     
REMARK   3      L33:   4.6611 L12:   2.3561                                     
REMARK   3      L13:   1.6828 L23:   4.9900                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0526 S12:  -0.4496 S13:   0.0905                       
REMARK   3      S21:   0.7391 S22:  -0.8772 S23:   0.6551                       
REMARK   3      S31:   0.6985 S32:  -1.0160 S33:   0.6916                       
REMARK   3   TLS GROUP : 50                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 175:214)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  67.3754  32.2333  71.8341              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2510 T22:   0.1867                                     
REMARK   3      T33:   0.1898 T12:  -0.0337                                     
REMARK   3      T13:   0.0018 T23:  -0.0600                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5837 L22:   0.3961                                     
REMARK   3      L33:   0.9065 L12:  -0.1362                                     
REMARK   3      L13:  -0.3724 L23:  -0.3704                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0055 S12:  -0.1675 S13:   0.1526                       
REMARK   3      S21:   0.0421 S22:  -0.0184 S23:  -0.1231                       
REMARK   3      S31:   0.0397 S32:  -0.1086 S33:  -0.0059                       
REMARK   3   TLS GROUP : 51                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 215:228)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  58.3936  32.2141  53.3388              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1006 T22:   0.1039                                     
REMARK   3      T33:   0.1430 T12:  -0.0733                                     
REMARK   3      T13:  -0.0712 T23:  -0.0401                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.1685 L22:   3.5596                                     
REMARK   3      L33:   5.1979 L12:   3.9033                                     
REMARK   3      L13:  -0.0314 L23:  -2.4254                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1438 S12:   0.1293 S13:   1.1724                       
REMARK   3      S21:   0.1807 S22:   0.3887 S23:   0.0964                       
REMARK   3      S31:  -0.7435 S32:  -0.3169 S33:   0.0636                       
REMARK   3   TLS GROUP : 52                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 229:271)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  70.3424  51.1583  51.3229              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1723 T22:   0.1210                                     
REMARK   3      T33:   0.2710 T12:  -0.0305                                     
REMARK   3      T13:   0.0079 T23:   0.0147                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7409 L22:   1.7447                                     
REMARK   3      L33:   2.3828 L12:  -0.6959                                     
REMARK   3      L13:   0.3251 L23:  -0.1922                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0274 S12:   0.0177 S13:   0.3116                       
REMARK   3      S21:   0.0189 S22:  -0.1337 S23:   0.2529                       
REMARK   3      S31:  -0.2784 S32:   0.0007 S33:   0.1355                       
REMARK   3   TLS GROUP : 53                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 272:289)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  61.9657  52.6898  61.8869              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2992 T22:   0.1848                                     
REMARK   3      T33:   0.3797 T12:   0.0110                                     
REMARK   3      T13:   0.0230 T23:  -0.0295                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2818 L22:   3.7652                                     
REMARK   3      L33:   7.0431 L12:  -0.0754                                     
REMARK   3      L13:  -0.7033 L23:   1.0702                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1718 S12:  -0.0099 S13:   0.2480                       
REMARK   3      S21:  -0.1599 S22:  -0.4469 S23:   0.3635                       
REMARK   3      S31:  -1.3055 S32:  -0.2522 S33:   0.2402                       
REMARK   3   TLS GROUP : 54                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 290:357)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  79.8124  40.8418  53.9412              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1444 T22:   0.1951                                     
REMARK   3      T33:   0.2179 T12:  -0.0383                                     
REMARK   3      T13:  -0.0001 T23:  -0.0118                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1648 L22:   1.1485                                     
REMARK   3      L33:   2.1145 L12:   0.0128                                     
REMARK   3      L13:   0.2783 L23:  -0.6031                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0274 S12:   0.0590 S13:  -0.0438                       
REMARK   3      S21:  -0.0124 S22:  -0.0250 S23:  -0.1230                       
REMARK   3      S31:  -0.1177 S32:   0.2570 S33:   0.0085                       
REMARK   3   TLS GROUP : 55                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 358:407)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  73.0633  31.3729  63.4546              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2592 T22:   0.1511                                     
REMARK   3      T33:   0.1722 T12:  -0.0269                                     
REMARK   3      T13:  -0.0251 T23:   0.0934                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3279 L22:   1.4441                                     
REMARK   3      L33:   1.4391 L12:   0.1603                                     
REMARK   3      L13:  -0.1570 L23:   1.2345                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0129 S12:  -0.1570 S13:   0.0245                       
REMARK   3      S21:   0.1384 S22:  -0.0448 S23:   0.0716                       
REMARK   3      S31:   0.0573 S32:   0.1559 S33:   0.0346                       
REMARK   3   TLS GROUP : 56                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 408:430)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  75.4760  48.5676  72.1548              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3781 T22:   0.2764                                     
REMARK   3      T33:   0.3034 T12:  -0.0745                                     
REMARK   3      T13:  -0.0571 T23:  -0.0512                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3869 L22:   3.2790                                     
REMARK   3      L33:   1.5858 L12:  -0.1137                                     
REMARK   3      L13:  -0.6512 L23:  -1.1312                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3198 S12:  -0.1711 S13:  -0.0217                       
REMARK   3      S21:   0.3431 S22:  -0.3665 S23:   0.1677                       
REMARK   3      S31:  -0.1930 S32:   0.0796 S33:   0.1920                       
REMARK   3   TLS GROUP : 57                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 431:482)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  61.7125  19.7523  71.8087              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2574 T22:   0.2009                                     
REMARK   3      T33:   0.1448 T12:  -0.0312                                     
REMARK   3      T13:   0.0232 T23:   0.0039                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7651 L22:   1.0627                                     
REMARK   3      L33:   1.7910 L12:   0.5970                                     
REMARK   3      L13:   0.3273 L23:   0.1457                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0891 S12:  -0.1285 S13:  -0.0676                       
REMARK   3      S21:  -0.0329 S22:  -0.0793 S23:  -0.0626                       
REMARK   3      S31:   0.2784 S32:  -0.0312 S33:   0.0060                       
REMARK   3   TLS GROUP : 58                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 483:506)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  59.0561  15.4498  79.1282              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4267 T22:   0.3118                                     
REMARK   3      T33:   0.2108 T12:  -0.0637                                     
REMARK   3      T13:  -0.0115 T23:   0.0640                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2109 L22:   0.6710                                     
REMARK   3      L33:   5.8275 L12:  -1.0063                                     
REMARK   3      L13:   0.5151 L23:  -0.5363                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0264 S12:  -0.5695 S13:  -0.3540                       
REMARK   3      S21:   0.3861 S22:  -0.0466 S23:   0.2770                       
REMARK   3      S31:   0.0934 S32:  -0.7310 S33:   0.0660                       
REMARK   3   TLS GROUP : 59                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 507:577)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  80.4619  30.4183  57.9395              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1941 T22:   0.2018                                     
REMARK   3      T33:   0.2586 T12:   0.0006                                     
REMARK   3      T13:  -0.0109 T23:   0.0051                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3515 L22:   0.3782                                     
REMARK   3      L33:   0.7965 L12:   0.0138                                     
REMARK   3      L13:   0.0006 L23:  -0.0260                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0309 S12:  -0.0153 S13:  -0.0345                       
REMARK   3      S21:   0.1019 S22:   0.0852 S23:  -0.1132                       
REMARK   3      S31:   0.1530 S32:   0.2017 S33:  -0.1192                       
REMARK   3   TLS GROUP : 60                                                     
REMARK   3    SELECTION: (CHAIN C AND RESID 578:583)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  84.7364  36.1580  72.1975              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3526 T22:   0.3890                                     
REMARK   3      T33:   0.2578 T12:   0.0456                                     
REMARK   3      T13:  -0.0062 T23:  -0.0398                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.5429 L22:   3.6404                                     
REMARK   3      L33:   5.5943 L12:   2.2291                                     
REMARK   3      L13:  -4.0393 L23:  -4.2330                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2925 S12:  -0.2917 S13:  -0.2527                       
REMARK   3      S21:  -0.4755 S22:  -0.0086 S23:  -0.6864                       
REMARK   3      S31:   1.2719 S32:   1.3574 S33:   0.2459                       
REMARK   3   TLS GROUP : 61                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 33:52)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  87.5860  39.0318  28.0144              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4075 T22:   0.5159                                     
REMARK   3      T33:   0.2348 T12:  -0.1087                                     
REMARK   3      T13:   0.0913 T23:   0.0185                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8705 L22:   4.6259                                     
REMARK   3      L33:   1.4868 L12:  -1.0973                                     
REMARK   3      L13:   0.4374 L23:   1.4861                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2729 S12:   0.0593 S13:   0.0173                       
REMARK   3      S21:  -0.6769 S22:  -0.4172 S23:  -0.1187                       
REMARK   3      S31:  -0.6714 S32:   0.4404 S33:   0.1410                       
REMARK   3   TLS GROUP : 62                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 53:80)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  94.4521  27.6274  29.2840              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2099 T22:   0.4567                                     
REMARK   3      T33:   0.3150 T12:   0.0246                                     
REMARK   3      T13:   0.0379 T23:  -0.0222                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.2346 L22:   2.7298                                     
REMARK   3      L33:   3.9754 L12:  -1.4854                                     
REMARK   3      L13:   0.1610 L23:  -0.0477                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1437 S12:   0.2284 S13:  -0.3223                       
REMARK   3      S21:  -0.1568 S22:   0.0015 S23:  -0.2996                       
REMARK   3      S31:   0.1995 S32:   0.8822 S33:  -0.1584                       
REMARK   3   TLS GROUP : 63                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 81:99)                              
REMARK   3    ORIGIN FOR THE GROUP (A):  80.4818   7.4074  15.2882              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2543 T22:   0.3651                                     
REMARK   3      T33:   0.5502 T12:   0.0737                                     
REMARK   3      T13:   0.0506 T23:  -0.1192                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7667 L22:   3.3532                                     
REMARK   3      L33:   2.4887 L12:   0.2155                                     
REMARK   3      L13:  -0.7789 L23:  -1.0271                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0789 S12:   0.2613 S13:  -0.2918                       
REMARK   3      S21:  -0.1673 S22:   0.4856 S23:  -0.4780                       
REMARK   3      S31:   0.0587 S32:   0.4937 S33:  -0.2940                       
REMARK   3   TLS GROUP : 64                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 100:114)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  73.0022  -1.9050  25.2725              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3554 T22:   0.3555                                     
REMARK   3      T33:   0.3750 T12:   0.0531                                     
REMARK   3      T13:   0.0308 T23:  -0.0934                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.1297 L22:   3.8767                                     
REMARK   3      L33:   4.0927 L12:  -0.6020                                     
REMARK   3      L13:  -1.4419 L23:  -0.1509                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0836 S12:  -0.3051 S13:  -0.2724                       
REMARK   3      S21:   0.2313 S22:   0.0724 S23:  -0.1907                       
REMARK   3      S31:   1.0617 S32:   0.4691 S33:   0.0829                       
REMARK   3   TLS GROUP : 65                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 115:122)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  77.9167  12.6133  28.3720              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3807 T22:   0.4672                                     
REMARK   3      T33:   0.5209 T12:   0.1413                                     
REMARK   3      T13:  -0.0499 T23:  -0.0792                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.2980 L22:   3.9792                                     
REMARK   3      L33:   3.1402 L12:   3.6800                                     
REMARK   3      L13:   0.8056 L23:  -0.8814                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5722 S12:   0.0352 S13:  -0.4495                       
REMARK   3      S21:  -0.2566 S22:  -0.0593 S23:  -0.8152                       
REMARK   3      S31:   0.2333 S32:   0.6942 S33:  -0.3198                       
REMARK   3   TLS GROUP : 66                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 123:164)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  73.9365  36.4579  31.1599              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2259 T22:   0.2255                                     
REMARK   3      T33:   0.1956 T12:  -0.0674                                     
REMARK   3      T13:  -0.0365 T23:  -0.0155                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2036 L22:   0.3792                                     
REMARK   3      L33:   2.9699 L12:  -0.5265                                     
REMARK   3      L13:  -0.2176 L23:  -0.2332                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0304 S12:   0.1303 S13:  -0.0160                       
REMARK   3      S21:   0.0072 S22:  -0.0051 S23:  -0.1136                       
REMARK   3      S31:  -0.2858 S32:   0.3042 S33:   0.0321                       
REMARK   3   TLS GROUP : 67                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 165:186)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  69.6425  37.7249   5.5878              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2954 T22:   0.2935                                     
REMARK   3      T33:   0.1836 T12:  -0.0682                                     
REMARK   3      T13:  -0.0325 T23:   0.0920                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.8968 L22:   2.2179                                     
REMARK   3      L33:   2.2716 L12:   0.5944                                     
REMARK   3      L13:   1.2287 L23:   0.3465                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0534 S12:   0.1840 S13:   0.0952                       
REMARK   3      S21:  -0.0389 S22:  -0.1900 S23:  -0.2158                       
REMARK   3      S31:  -0.2579 S32:   0.0511 S33:   0.1776                       
REMARK   3   TLS GROUP : 68                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 187:212)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  57.6376  19.5695  16.7106              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1627 T22:   0.1632                                     
REMARK   3      T33:   0.1379 T12:  -0.0022                                     
REMARK   3      T13:   0.0016 T23:  -0.0134                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4981 L22:   1.7507                                     
REMARK   3      L33:   0.8600 L12:   0.6380                                     
REMARK   3      L13:   0.3403 L23:   0.0728                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1778 S12:   0.0550 S13:  -0.0145                       
REMARK   3      S21:  -0.1612 S22:   0.0437 S23:   0.2055                       
REMARK   3      S31:  -0.1893 S32:   0.0567 S33:   0.0474                       
REMARK   3   TLS GROUP : 69                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 213:228)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  59.3155  34.3050  30.4409              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2629 T22:   0.2070                                     
REMARK   3      T33:   0.2645 T12:  -0.0076                                     
REMARK   3      T13:  -0.0625 T23:   0.0032                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8806 L22:   2.3936                                     
REMARK   3      L33:   3.6709 L12:   1.4162                                     
REMARK   3      L13:  -0.8011 L23:  -1.5619                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3052 S12:   0.5603 S13:   0.1745                       
REMARK   3      S21:  -0.4072 S22:  -0.3605 S23:   0.5592                       
REMARK   3      S31:  -0.0161 S32:  -0.0748 S33:  -0.0287                       
REMARK   3   TLS GROUP : 70                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 229:265)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  41.5816  20.4941  33.4582              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1983 T22:   0.1624                                     
REMARK   3      T33:   0.2711 T12:   0.0132                                     
REMARK   3      T13:   0.0130 T23:  -0.0079                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.6709 L22:   0.2798                                     
REMARK   3      L33:   3.2613 L12:  -0.1290                                     
REMARK   3      L13:   0.4501 L23:   0.3037                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1328 S12:   0.0508 S13:   0.1976                       
REMARK   3      S21:  -0.1337 S22:   0.0299 S23:   0.0748                       
REMARK   3      S31:  -0.2219 S32:  -0.3641 S33:   0.1341                       
REMARK   3   TLS GROUP : 71                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 266:278)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  38.6028  31.6871  26.2337              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1264 T22:   0.2836                                     
REMARK   3      T33:   0.3513 T12:   0.0417                                     
REMARK   3      T13:  -0.0713 T23:  -0.0124                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.6692 L22:   4.2855                                     
REMARK   3      L33:   7.0333 L12:  -0.5605                                     
REMARK   3      L13:  -1.7655 L23:  -3.2814                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1358 S12:  -0.1718 S13:   0.5218                       
REMARK   3      S21:   0.1466 S22:   0.0068 S23:   0.2718                       
REMARK   3      S31:  -0.2913 S32:  -0.9114 S33:   0.1348                       
REMARK   3   TLS GROUP : 72                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 279:293)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  40.6327  27.8718  23.5898              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2710 T22:   0.3101                                     
REMARK   3      T33:   0.2817 T12:   0.0118                                     
REMARK   3      T13:   0.0006 T23:  -0.0574                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.2923 L22:   1.5588                                     
REMARK   3      L33:   5.5609 L12:  -1.5034                                     
REMARK   3      L13:   4.1440 L23:  -2.2274                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1806 S12:  -0.0214 S13:   0.3920                       
REMARK   3      S21:  -0.1320 S22:  -0.0122 S23:   0.0057                       
REMARK   3      S31:  -0.4422 S32:  -0.0996 S33:   0.1003                       
REMARK   3   TLS GROUP : 73                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 294:367)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  53.6082  10.5114  31.1842              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1863 T22:   0.1267                                     
REMARK   3      T33:   0.1996 T12:  -0.0514                                     
REMARK   3      T13:   0.0084 T23:  -0.0341                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.6711 L22:   0.4970                                     
REMARK   3      L33:   1.8157 L12:  -0.3022                                     
REMARK   3      L13:   0.0251 L23:   0.1759                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0184 S12:   0.0372 S13:  -0.1560                       
REMARK   3      S21:   0.0247 S22:  -0.0022 S23:   0.0398                       
REMARK   3      S31:   0.1963 S32:  -0.0770 S33:   0.0144                       
REMARK   3   TLS GROUP : 74                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 368:398)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  63.1541  21.9008  21.9676              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1963 T22:   0.2125                                     
REMARK   3      T33:   0.1783 T12:  -0.0342                                     
REMARK   3      T13:   0.0306 T23:  -0.0323                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8718 L22:   0.4345                                     
REMARK   3      L33:   2.1122 L12:  -0.5821                                     
REMARK   3      L13:   1.3344 L23:   0.2851                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0089 S12:   0.0405 S13:  -0.0612                       
REMARK   3      S21:  -0.2302 S22:  -0.0351 S23:   0.0145                       
REMARK   3      S31:   0.0826 S32:  -0.0687 S33:  -0.0045                       
REMARK   3   TLS GROUP : 75                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 399:428)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  42.6833  18.9499  10.4493              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2517 T22:   0.3258                                     
REMARK   3      T33:   0.2310 T12:  -0.0422                                     
REMARK   3      T13:  -0.0249 T23:  -0.0383                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.5510 L22:   3.0541                                     
REMARK   3      L33:   4.1011 L12:  -2.1311                                     
REMARK   3      L13:  -0.0442 L23:  -1.5525                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1115 S12:   0.7456 S13:  -0.0493                       
REMARK   3      S21:  -0.5634 S22:  -0.1096 S23:   0.2879                       
REMARK   3      S31:  -0.0999 S32:  -0.3628 S33:  -0.0058                       
REMARK   3   TLS GROUP : 76                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 429:457)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  62.3260  30.5449   9.5999              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2030 T22:   0.2248                                     
REMARK   3      T33:   0.1669 T12:  -0.0093                                     
REMARK   3      T13:  -0.0170 T23:   0.0512                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.6590 L22:   1.5101                                     
REMARK   3      L33:   0.6733 L12:   0.2881                                     
REMARK   3      L13:  -0.0856 L23:  -0.1280                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0777 S12:   0.3089 S13:   0.1496                       
REMARK   3      S21:  -0.0264 S22:  -0.1367 S23:   0.2039                       
REMARK   3      S31:  -0.1394 S32:   0.0097 S33:   0.1690                       
REMARK   3   TLS GROUP : 77                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 458:485)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  79.6776  28.7259  13.6291              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2184 T22:   0.3571                                     
REMARK   3      T33:   0.1790 T12:  -0.0372                                     
REMARK   3      T13:   0.0559 T23:   0.0629                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8445 L22:   1.0688                                     
REMARK   3      L33:   2.9545 L12:   0.2625                                     
REMARK   3      L13:   1.4247 L23:   1.1602                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3194 S12:   0.4996 S13:   0.2558                       
REMARK   3      S21:  -0.0779 S22:   0.1814 S23:  -0.2927                       
REMARK   3      S31:  -0.3243 S32:   0.5249 S33:  -0.3917                       
REMARK   3   TLS GROUP : 78                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 486:494)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  75.6069  33.6811   0.0051              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2594 T22:   0.5935                                     
REMARK   3      T33:   0.2366 T12:  -0.0131                                     
REMARK   3      T13:   0.0289 T23:   0.0469                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0434 L22:   7.7455                                     
REMARK   3      L33:   3.1707 L12:   0.2856                                     
REMARK   3      L13:  -2.4363 L23:   1.1107                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0460 S12:   0.7482 S13:  -0.0780                       
REMARK   3      S21:  -0.1392 S22:  -0.1200 S23:   0.1178                       
REMARK   3      S31:  -0.1030 S32:  -0.3948 S33:   0.1889                       
REMARK   3   TLS GROUP : 79                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 495:530)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  73.7827  24.8849  12.8013              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1874 T22:   0.2707                                     
REMARK   3      T33:   0.1849 T12:  -0.0283                                     
REMARK   3      T13:   0.0476 T23:   0.0017                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0913 L22:   1.1952                                     
REMARK   3      L33:   2.5328 L12:   0.8323                                     
REMARK   3      L13:  -0.1132 L23:  -0.7145                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0445 S12:   0.2231 S13:  -0.1040                       
REMARK   3      S21:  -0.2160 S22:   0.0303 S23:  -0.0318                       
REMARK   3      S31:   0.0052 S32:   0.2278 S33:   0.0227                       
REMARK   3   TLS GROUP : 80                                                     
REMARK   3    SELECTION: (CHAIN D AND RESID 531:583)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  55.9925   7.3477  30.4365              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1746 T22:   0.1259                                     
REMARK   3      T33:   0.1889 T12:  -0.0156                                     
REMARK   3      T13:   0.0333 T23:   0.0033                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9175 L22:   1.3535                                     
REMARK   3      L33:   2.6879 L12:   0.0828                                     
REMARK   3      L13:   1.3520 L23:   0.7912                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0393 S12:   0.2030 S13:  -0.0342                       
REMARK   3      S21:  -0.0439 S22:  -0.0020 S23:  -0.0928                       
REMARK   3      S31:   0.2388 S32:   0.1094 S33:   0.0139                       
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 4M11 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-AUG-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB081330.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 19-NOV-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 24-ID-C                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9792                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XSCALE                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 106951                             
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.450                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 49.954                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.9                               
REMARK 200  DATA REDUNDANCY                : 6.100                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.13300                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.2000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.45                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.58                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.65400                            
REMARK 200  R SYM FOR SHELL            (I) : 0.65400                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.100                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASES                                                
REMARK 200 STARTING MODEL: PDB ENTRY 3NT1, CHAIN A                              
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 57.31                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.88                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: MCOX-2 PROTEIN RECONSTITUTED WITH A 2-   
REMARK 280  FOLD MOLAR EXCESS OF HEME IN PHOSPHTATE BUFFER, PH 6.7, 100 MM      
REMARK 280  NACL, 1.2% (W/V) -OG, AND 0.1% NAN3, AND 10-FOLD MOLAR EXCESS OF    
REMARK 280  INHIBITORS FROM 25 MM DMSO STOCKS WERE ADDED TO PROTEIN SAMPLES.    
REMARK 280  MIXING 3 UL OF THE PROTEIN-INHIBITOR COMPLEX WITH 3 UL              
REMARK 280  CRYSTALLIZATION SOLUTION CONTAINING 50 MM EPPS, PH 8.0, 120 MM      
REMARK 280  MGCL2, 22-26% PEG MME-550 AGAINST RESERVOIR SOLUTIONS COMPRISED     
REMARK 280  OF 50 MM EPPS, PH 8.0, 120 MM MGCL2, 22-26% PEG MME-550, VAPOR      
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 291K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 2 21 21                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   X,-Y,-Z                                                 
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   -X,-Y+1/2,Z+1/2                                         
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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       66.76900            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       90.11600            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       66.76900            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       90.11600            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 10280 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 41780 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -25.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 10310 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 42080 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -22.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D                                  
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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH B 846  LIES ON A SPECIAL POSITION.                          
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   ND2  ASN A   410     O5   NAG A   604              1.49            
REMARK 500   ND2  ASN C   410     O5   NAG C   604              1.61            
REMARK 500   N    ARG A    44     O    HOH A   824              1.79            
REMARK 500   ND2  ASN D   410     O5   NAG D   604              1.86            
REMARK 500   ND2  ASN B   410     O5   NAG B   604              1.90            
REMARK 500   O    TYR D   148     O    HOH D   829              2.02            
REMARK 500   O    PRO B   321     O    HOH B   907              2.02            
REMARK 500   O    HOH C   899     O    HOH C   905              2.06            
REMARK 500   OD2  ASP C   268     O    HOH C   878              2.07            
REMARK 500   O    HOH B   856     O    HOH B   860              2.07            
REMARK 500   O    PRO C   154     O    HOH C   853              2.08            
REMARK 500   O    HOH C   782     O    HOH D   813              2.09            
REMARK 500   O    HOH A   840     O    HOH B   730              2.09            
REMARK 500   O    HOH A   855     O    HOH A   912              2.10            
REMARK 500   O    HOH C   886     O    HOH C   890              2.11            
REMARK 500   O    HOH D   737     O    HOH D   796              2.11            
REMARK 500   O4   NAG A   603     O    HOH A   892              2.12            
REMARK 500   O    LYS C   511     O    HOH C   901              2.12            
REMARK 500   OD2  ASP C   453     O    HOH C   748              2.13            
REMARK 500   O    HOH B   788     O    HOH B   872              2.13            
REMARK 500   O    HOH A   806     O    HOH A   868              2.13            
REMARK 500   O    HOH B   857     O    HOH B   905              2.13            
REMARK 500   O    HOH D   939     O    HOH D   971              2.14            
REMARK 500   O    HOH B   816     O    HOH B   817              2.14            
REMARK 500   O    PHE D   142     NH2  ARG D   376              2.15            
REMARK 500   OE1  GLU B   398     O    HOH B   882              2.15            
REMARK 500   NZ   LYS A    97     O    HOH A   911              2.15            
REMARK 500   O    TYR B   373     O    HOH B   892              2.15            
REMARK 500   O    HOH D   907     O    HOH D   916              2.15            
REMARK 500   O    HOH D   786     O    HOH D   981              2.15            
REMARK 500   OG   SER B   379     O    HOH B   719              2.16            
REMARK 500   O    ALA B   446     O    HOH B   849              2.16            
REMARK 500   O    HOH A   833     O    HOH A   834              2.16            
REMARK 500   OD1  ASP D   125     O    HOH D   955              2.16            
REMARK 500   O    HOH A   737     O    HOH B   725              2.16            
REMARK 500   O    HOH D   714     O    HOH D   850              2.17            
REMARK 500   O    HOH C   846     O    HOH C   866              2.17            
REMARK 500   OH   TYR A   262     O    HOH A   875              2.17            
REMARK 500   O    HOH D   801     O    HOH D   972              2.17            
REMARK 500   O    LEU C   123     NH2  ARG C   469              2.17            
REMARK 500   OG   SER C   425     O    HOH C   815              2.19            
REMARK 500   OE2  GLU A   398     O    HOH A   826              2.19            
REMARK 500   O    HOH C   734     O    HOH C   785              2.19            
REMARK 500   O    HOH D   903     O    HOH D   923              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ARG A 120       34.06    -95.49                                   
REMARK 500    THR A 129      -90.56   -121.29                                   
REMARK 500    ASP A 158       31.18    -97.28                                   
REMARK 500    ARG A 185      -75.43    -79.81                                   
REMARK 500    ASP A 249       15.80     56.65                                   
REMARK 500    ASP A 347      -54.76   -122.66                                   
REMARK 500    TRP A 387       44.79    -91.57                                   
REMARK 500    GLU A 398     -115.53     41.74                                   
REMARK 500    GLU A 484     -157.57   -134.42                                   
REMARK 500    SER A 496      -62.89     61.17                                   
REMARK 500    THR B 129      -92.14   -128.49                                   
REMARK 500    ARG B 185      -79.86    -84.66                                   
REMARK 500    ASN B 195     -162.90   -106.30                                   
REMARK 500    ASP B 347      -56.22   -120.13                                   
REMARK 500    TRP B 387       41.00    -98.62                                   
REMARK 500    GLU B 398     -133.58     52.05                                   
REMARK 500    TYR B 409       24.85     47.10                                   
REMARK 500    SER B 496      -56.99     65.67                                   
REMARK 500    ARG C  61       18.35     55.45                                   
REMARK 500    THR C 129      -97.34   -123.70                                   
REMARK 500    ARG C 185      -83.70    -85.82                                   
REMARK 500    ASP C 347      -60.71   -122.25                                   
REMARK 500    TRP C 387       40.69    -94.18                                   
REMARK 500    GLU C 398     -108.83     36.64                                   
REMARK 500    SER C 496      -62.11     62.80                                   
REMARK 500    THR D 129      -93.74   -123.73                                   
REMARK 500    ARG D 185      -75.36    -82.12                                   
REMARK 500    ASN D 195     -168.71   -101.27                                   
REMARK 500    TRP D 387       43.44    -96.03                                   
REMARK 500    GLU D 398     -119.76     64.37                                   
REMARK 500    TYR D 409       14.87     57.57                                   
REMARK 500    ASN D 439       18.31   -140.15                                   
REMARK 500    SER D 496      -59.96     64.55                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 882        DISTANCE =  5.77 ANGSTROMS                       
REMARK 525    HOH A 922        DISTANCE =  6.66 ANGSTROMS                       
REMARK 525    HOH C 913        DISTANCE =  5.37 ANGSTROMS                       
REMARK 525    HOH D 932        DISTANCE =  5.43 ANGSTROMS                       
REMARK 525    HOH D 940        DISTANCE =  5.70 ANGSTROMS                       
REMARK 525    HOH D 942        DISTANCE =  5.17 ANGSTROMS                       
REMARK 525    HOH D 992        DISTANCE =  7.59 ANGSTROMS                       
REMARK 525    HOH D 994        DISTANCE =  5.58 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             HEM C 605  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS C 388   NE2                                                    
REMARK 620 2 HEM C 605   NA   88.1                                              
REMARK 620 3 HEM C 605   NB   89.0  88.8                                        
REMARK 620 4 HEM C 605   NC   94.3 177.6  91.4                                  
REMARK 620 5 HEM C 605   ND   90.4  91.2 179.4  88.6                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             HEM D 605  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS D 388   NE2                                                    
REMARK 620 2 HEM D 605   NA   86.4                                              
REMARK 620 3 HEM D 605   NB   86.8  88.4                                        
REMARK 620 4 HEM D 605   NC   89.5 175.9  91.0                                  
REMARK 620 5 HEM D 605   ND   86.5  90.3 173.2  89.9                            
REMARK 620 6 HOH D 911   O   166.1  80.2  96.1 103.9  90.2                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             HEM A 605  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 388   NE2                                                    
REMARK 620 2 HEM A 605   NA   89.6                                              
REMARK 620 3 HEM A 605   NB   91.4  88.7                                        
REMARK 620 4 HEM A 605   NC   97.0 173.1  89.1                                  
REMARK 620 5 HEM A 605   ND   92.1  92.2 176.4  89.7                            
REMARK 620 6 HOH A 932   O   173.7  85.0  85.3  88.3  91.3                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                             HEM B 605  FE                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS B 388   NE2                                                    
REMARK 620 2 HEM B 605   NA   85.3                                              
REMARK 620 3 HEM B 605   NB   93.3  88.8                                        
REMARK 620 4 HEM B 605   NC   99.4 175.0  89.1                                  
REMARK 620 5 HEM B 605   ND   87.3  91.2 179.4  90.9                            
REMARK 620 6 HOH B 833   O   169.3  84.0  87.1  91.4  92.4                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEM A 605                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MXM A 606                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEM B 605                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MXM B 606                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BOG B 607                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEM C 605                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MXM C 606                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BOG C 607                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEM D 605                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MXM D 606                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR MONO-SACCHARIDE NAG A 601 BOUND   
REMARK 800  TO ASN A 68                                                         
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN A OF SUGAR BOUND TO ASN A   
REMARK 800  144 RESIDUES 602 TO 603                                             
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR MONO-SACCHARIDE NAG A 604 BOUND   
REMARK 800  TO ASN A 410                                                        
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR MONO-SACCHARIDE NAG B 601 BOUND   
REMARK 800  TO ASN B 68                                                         
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN B OF SUGAR BOUND TO ASN B   
REMARK 800  144 RESIDUES 602 TO 603                                             
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR MONO-SACCHARIDE NAG B 604 BOUND   
REMARK 800  TO ASN B 410                                                        
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR MONO-SACCHARIDE NAG C 601 BOUND   
REMARK 800  TO ASN C 68                                                         
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN C OF SUGAR BOUND TO ASN C   
REMARK 800  144 RESIDUES 602 TO 603                                             
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR MONO-SACCHARIDE NAG C 604 BOUND   
REMARK 800  TO ASN C 410                                                        
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR MONO-SACCHARIDE NAG D 601 BOUND   
REMARK 800  TO ASN D 68                                                         
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN D OF SUGAR BOUND TO ASN D   
REMARK 800  144 RESIDUES 602 TO 603                                             
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR MONO-SACCHARIDE NAG D 604 BOUND   
REMARK 800  TO ASN D 410                                                        
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4M10   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3NT1   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4FM5   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4LLZ   RELATED DB: PDB                                   
DBREF  4M11 A   33   583  UNP    Q05769   PGH2_MOUSE      18    569             
DBREF  4M11 B   33   583  UNP    Q05769   PGH2_MOUSE      18    569             
DBREF  4M11 C   33   583  UNP    Q05769   PGH2_MOUSE      18    569             
DBREF  4M11 D   33   583  UNP    Q05769   PGH2_MOUSE      18    569             
SEQRES   1 A  552  ALA ASN PRO CYS CYS SER ASN PRO CYS GLN ASN ARG GLY          
SEQRES   2 A  552  GLU CYS MET SER THR GLY PHE ASP GLN TYR LYS CYS ASP          
SEQRES   3 A  552  CYS THR ARG THR GLY PHE TYR GLY GLU ASN CYS THR THR          
SEQRES   4 A  552  PRO GLU PHE LEU THR ARG ILE LYS LEU LEU LEU LYS PRO          
SEQRES   5 A  552  THR PRO ASN THR VAL HIS TYR ILE LEU THR HIS PHE LYS          
SEQRES   6 A  552  GLY VAL TRP ASN ILE VAL ASN ASN ILE PRO PHE LEU ARG          
SEQRES   7 A  552  SER LEU ILE MET LYS TYR VAL LEU THR SER ARG SER TYR          
SEQRES   8 A  552  LEU ILE ASP SER PRO PRO THR TYR ASN VAL HIS TYR GLY          
SEQRES   9 A  552  TYR LYS SER TRP GLU ALA PHE SER ASN LEU SER TYR TYR          
SEQRES  10 A  552  THR ARG ALA LEU PRO PRO VAL ALA ASP ASP CYS PRO THR          
SEQRES  11 A  552  PRO MET GLY VAL LYS GLY ASN LYS GLU LEU PRO ASP SER          
SEQRES  12 A  552  LYS GLU VAL LEU GLU LYS VAL LEU LEU ARG ARG GLU PHE          
SEQRES  13 A  552  ILE PRO ASP PRO GLN GLY SER ASN MET MET PHE ALA PHE          
SEQRES  14 A  552  PHE ALA GLN HIS PHE THR HIS GLN PHE PHE LYS THR ASP          
SEQRES  15 A  552  HIS LYS ARG GLY PRO GLY PHE THR ARG GLY LEU GLY HIS          
SEQRES  16 A  552  GLY VAL ASP LEU ASN HIS ILE TYR GLY GLU THR LEU ASP          
SEQRES  17 A  552  ARG GLN HIS LYS LEU ARG LEU PHE LYS ASP GLY LYS LEU          
SEQRES  18 A  552  LYS TYR GLN VAL ILE GLY GLY GLU VAL TYR PRO PRO THR          
SEQRES  19 A  552  VAL LYS ASP THR GLN VAL GLU MET ILE TYR PRO PRO HIS          
SEQRES  20 A  552  ILE PRO GLU ASN LEU GLN PHE ALA VAL GLY GLN GLU VAL          
SEQRES  21 A  552  PHE GLY LEU VAL PRO GLY LEU MET MET TYR ALA THR ILE          
SEQRES  22 A  552  TRP LEU ARG GLU HIS ASN ARG VAL CYS ASP ILE LEU LYS          
SEQRES  23 A  552  GLN GLU HIS PRO GLU TRP GLY ASP GLU GLN LEU PHE GLN          
SEQRES  24 A  552  THR SER ARG LEU ILE LEU ILE GLY GLU THR ILE LYS ILE          
SEQRES  25 A  552  VAL ILE GLU ASP TYR VAL GLN HIS LEU SER GLY TYR HIS          
SEQRES  26 A  552  PHE LYS LEU LYS PHE ASP PRO GLU LEU LEU PHE ASN GLN          
SEQRES  27 A  552  GLN PHE GLN TYR GLN ASN ARG ILE ALA SER GLU PHE ASN          
SEQRES  28 A  552  THR LEU TYR HIS TRP HIS PRO LEU LEU PRO ASP THR PHE          
SEQRES  29 A  552  ASN ILE GLU ASP GLN GLU TYR SER PHE LYS GLN PHE LEU          
SEQRES  30 A  552  TYR ASN ASN SER ILE LEU LEU GLU HIS GLY LEU THR GLN          
SEQRES  31 A  552  PHE VAL GLU SER PHE THR ARG GLN ILE ALA GLY ARG VAL          
SEQRES  32 A  552  ALA GLY GLY ARG ASN VAL PRO ILE ALA VAL GLN ALA VAL          
SEQRES  33 A  552  ALA LYS ALA SER ILE ASP GLN SER ARG GLU MET LYS TYR          
SEQRES  34 A  552  GLN SER LEU ASN GLU TYR ARG LYS ARG PHE SER LEU LYS          
SEQRES  35 A  552  PRO TYR THR SER PHE GLU GLU LEU THR GLY GLU LYS GLU          
SEQRES  36 A  552  MET ALA ALA GLU LEU LYS ALA LEU TYR SER ASP ILE ASP          
SEQRES  37 A  552  VAL MET GLU LEU TYR PRO ALA LEU LEU VAL GLU LYS PRO          
SEQRES  38 A  552  ARG PRO ASP ALA ILE PHE GLY GLU THR MET VAL GLU LEU          
SEQRES  39 A  552  GLY ALA PRO PHE SER LEU LYS GLY LEU MET GLY ASN PRO          
SEQRES  40 A  552  ILE CYS SER PRO GLN TYR TRP LYS PRO SER THR PHE GLY          
SEQRES  41 A  552  GLY GLU VAL GLY PHE LYS ILE ILE ASN THR ALA SER ILE          
SEQRES  42 A  552  GLN SER LEU ILE CYS ASN ASN VAL LYS GLY CYS PRO PHE          
SEQRES  43 A  552  THR SER PHE ASN VAL GLN                                      
SEQRES   1 B  552  ALA ASN PRO CYS CYS SER ASN PRO CYS GLN ASN ARG GLY          
SEQRES   2 B  552  GLU CYS MET SER THR GLY PHE ASP GLN TYR LYS CYS ASP          
SEQRES   3 B  552  CYS THR ARG THR GLY PHE TYR GLY GLU ASN CYS THR THR          
SEQRES   4 B  552  PRO GLU PHE LEU THR ARG ILE LYS LEU LEU LEU LYS PRO          
SEQRES   5 B  552  THR PRO ASN THR VAL HIS TYR ILE LEU THR HIS PHE LYS          
SEQRES   6 B  552  GLY VAL TRP ASN ILE VAL ASN ASN ILE PRO PHE LEU ARG          
SEQRES   7 B  552  SER LEU ILE MET LYS TYR VAL LEU THR SER ARG SER TYR          
SEQRES   8 B  552  LEU ILE ASP SER PRO PRO THR TYR ASN VAL HIS TYR GLY          
SEQRES   9 B  552  TYR LYS SER TRP GLU ALA PHE SER ASN LEU SER TYR TYR          
SEQRES  10 B  552  THR ARG ALA LEU PRO PRO VAL ALA ASP ASP CYS PRO THR          
SEQRES  11 B  552  PRO MET GLY VAL LYS GLY ASN LYS GLU LEU PRO ASP SER          
SEQRES  12 B  552  LYS GLU VAL LEU GLU LYS VAL LEU LEU ARG ARG GLU PHE          
SEQRES  13 B  552  ILE PRO ASP PRO GLN GLY SER ASN MET MET PHE ALA PHE          
SEQRES  14 B  552  PHE ALA GLN HIS PHE THR HIS GLN PHE PHE LYS THR ASP          
SEQRES  15 B  552  HIS LYS ARG GLY PRO GLY PHE THR ARG GLY LEU GLY HIS          
SEQRES  16 B  552  GLY VAL ASP LEU ASN HIS ILE TYR GLY GLU THR LEU ASP          
SEQRES  17 B  552  ARG GLN HIS LYS LEU ARG LEU PHE LYS ASP GLY LYS LEU          
SEQRES  18 B  552  LYS TYR GLN VAL ILE GLY GLY GLU VAL TYR PRO PRO THR          
SEQRES  19 B  552  VAL LYS ASP THR GLN VAL GLU MET ILE TYR PRO PRO HIS          
SEQRES  20 B  552  ILE PRO GLU ASN LEU GLN PHE ALA VAL GLY GLN GLU VAL          
SEQRES  21 B  552  PHE GLY LEU VAL PRO GLY LEU MET MET TYR ALA THR ILE          
SEQRES  22 B  552  TRP LEU ARG GLU HIS ASN ARG VAL CYS ASP ILE LEU LYS          
SEQRES  23 B  552  GLN GLU HIS PRO GLU TRP GLY ASP GLU GLN LEU PHE GLN          
SEQRES  24 B  552  THR SER ARG LEU ILE LEU ILE GLY GLU THR ILE LYS ILE          
SEQRES  25 B  552  VAL ILE GLU ASP TYR VAL GLN HIS LEU SER GLY TYR HIS          
SEQRES  26 B  552  PHE LYS LEU LYS PHE ASP PRO GLU LEU LEU PHE ASN GLN          
SEQRES  27 B  552  GLN PHE GLN TYR GLN ASN ARG ILE ALA SER GLU PHE ASN          
SEQRES  28 B  552  THR LEU TYR HIS TRP HIS PRO LEU LEU PRO ASP THR PHE          
SEQRES  29 B  552  ASN ILE GLU ASP GLN GLU TYR SER PHE LYS GLN PHE LEU          
SEQRES  30 B  552  TYR ASN ASN SER ILE LEU LEU GLU HIS GLY LEU THR GLN          
SEQRES  31 B  552  PHE VAL GLU SER PHE THR ARG GLN ILE ALA GLY ARG VAL          
SEQRES  32 B  552  ALA GLY GLY ARG ASN VAL PRO ILE ALA VAL GLN ALA VAL          
SEQRES  33 B  552  ALA LYS ALA SER ILE ASP GLN SER ARG GLU MET LYS TYR          
SEQRES  34 B  552  GLN SER LEU ASN GLU TYR ARG LYS ARG PHE SER LEU LYS          
SEQRES  35 B  552  PRO TYR THR SER PHE GLU GLU LEU THR GLY GLU LYS GLU          
SEQRES  36 B  552  MET ALA ALA GLU LEU LYS ALA LEU TYR SER ASP ILE ASP          
SEQRES  37 B  552  VAL MET GLU LEU TYR PRO ALA LEU LEU VAL GLU LYS PRO          
SEQRES  38 B  552  ARG PRO ASP ALA ILE PHE GLY GLU THR MET VAL GLU LEU          
SEQRES  39 B  552  GLY ALA PRO PHE SER LEU LYS GLY LEU MET GLY ASN PRO          
SEQRES  40 B  552  ILE CYS SER PRO GLN TYR TRP LYS PRO SER THR PHE GLY          
SEQRES  41 B  552  GLY GLU VAL GLY PHE LYS ILE ILE ASN THR ALA SER ILE          
SEQRES  42 B  552  GLN SER LEU ILE CYS ASN ASN VAL LYS GLY CYS PRO PHE          
SEQRES  43 B  552  THR SER PHE ASN VAL GLN                                      
SEQRES   1 C  552  ALA ASN PRO CYS CYS SER ASN PRO CYS GLN ASN ARG GLY          
SEQRES   2 C  552  GLU CYS MET SER THR GLY PHE ASP GLN TYR LYS CYS ASP          
SEQRES   3 C  552  CYS THR ARG THR GLY PHE TYR GLY GLU ASN CYS THR THR          
SEQRES   4 C  552  PRO GLU PHE LEU THR ARG ILE LYS LEU LEU LEU LYS PRO          
SEQRES   5 C  552  THR PRO ASN THR VAL HIS TYR ILE LEU THR HIS PHE LYS          
SEQRES   6 C  552  GLY VAL TRP ASN ILE VAL ASN ASN ILE PRO PHE LEU ARG          
SEQRES   7 C  552  SER LEU ILE MET LYS TYR VAL LEU THR SER ARG SER TYR          
SEQRES   8 C  552  LEU ILE ASP SER PRO PRO THR TYR ASN VAL HIS TYR GLY          
SEQRES   9 C  552  TYR LYS SER TRP GLU ALA PHE SER ASN LEU SER TYR TYR          
SEQRES  10 C  552  THR ARG ALA LEU PRO PRO VAL ALA ASP ASP CYS PRO THR          
SEQRES  11 C  552  PRO MET GLY VAL LYS GLY ASN LYS GLU LEU PRO ASP SER          
SEQRES  12 C  552  LYS GLU VAL LEU GLU LYS VAL LEU LEU ARG ARG GLU PHE          
SEQRES  13 C  552  ILE PRO ASP PRO GLN GLY SER ASN MET MET PHE ALA PHE          
SEQRES  14 C  552  PHE ALA GLN HIS PHE THR HIS GLN PHE PHE LYS THR ASP          
SEQRES  15 C  552  HIS LYS ARG GLY PRO GLY PHE THR ARG GLY LEU GLY HIS          
SEQRES  16 C  552  GLY VAL ASP LEU ASN HIS ILE TYR GLY GLU THR LEU ASP          
SEQRES  17 C  552  ARG GLN HIS LYS LEU ARG LEU PHE LYS ASP GLY LYS LEU          
SEQRES  18 C  552  LYS TYR GLN VAL ILE GLY GLY GLU VAL TYR PRO PRO THR          
SEQRES  19 C  552  VAL LYS ASP THR GLN VAL GLU MET ILE TYR PRO PRO HIS          
SEQRES  20 C  552  ILE PRO GLU ASN LEU GLN PHE ALA VAL GLY GLN GLU VAL          
SEQRES  21 C  552  PHE GLY LEU VAL PRO GLY LEU MET MET TYR ALA THR ILE          
SEQRES  22 C  552  TRP LEU ARG GLU HIS ASN ARG VAL CYS ASP ILE LEU LYS          
SEQRES  23 C  552  GLN GLU HIS PRO GLU TRP GLY ASP GLU GLN LEU PHE GLN          
SEQRES  24 C  552  THR SER ARG LEU ILE LEU ILE GLY GLU THR ILE LYS ILE          
SEQRES  25 C  552  VAL ILE GLU ASP TYR VAL GLN HIS LEU SER GLY TYR HIS          
SEQRES  26 C  552  PHE LYS LEU LYS PHE ASP PRO GLU LEU LEU PHE ASN GLN          
SEQRES  27 C  552  GLN PHE GLN TYR GLN ASN ARG ILE ALA SER GLU PHE ASN          
SEQRES  28 C  552  THR LEU TYR HIS TRP HIS PRO LEU LEU PRO ASP THR PHE          
SEQRES  29 C  552  ASN ILE GLU ASP GLN GLU TYR SER PHE LYS GLN PHE LEU          
SEQRES  30 C  552  TYR ASN ASN SER ILE LEU LEU GLU HIS GLY LEU THR GLN          
SEQRES  31 C  552  PHE VAL GLU SER PHE THR ARG GLN ILE ALA GLY ARG VAL          
SEQRES  32 C  552  ALA GLY GLY ARG ASN VAL PRO ILE ALA VAL GLN ALA VAL          
SEQRES  33 C  552  ALA LYS ALA SER ILE ASP GLN SER ARG GLU MET LYS TYR          
SEQRES  34 C  552  GLN SER LEU ASN GLU TYR ARG LYS ARG PHE SER LEU LYS          
SEQRES  35 C  552  PRO TYR THR SER PHE GLU GLU LEU THR GLY GLU LYS GLU          
SEQRES  36 C  552  MET ALA ALA GLU LEU LYS ALA LEU TYR SER ASP ILE ASP          
SEQRES  37 C  552  VAL MET GLU LEU TYR PRO ALA LEU LEU VAL GLU LYS PRO          
SEQRES  38 C  552  ARG PRO ASP ALA ILE PHE GLY GLU THR MET VAL GLU LEU          
SEQRES  39 C  552  GLY ALA PRO PHE SER LEU LYS GLY LEU MET GLY ASN PRO          
SEQRES  40 C  552  ILE CYS SER PRO GLN TYR TRP LYS PRO SER THR PHE GLY          
SEQRES  41 C  552  GLY GLU VAL GLY PHE LYS ILE ILE ASN THR ALA SER ILE          
SEQRES  42 C  552  GLN SER LEU ILE CYS ASN ASN VAL LYS GLY CYS PRO PHE          
SEQRES  43 C  552  THR SER PHE ASN VAL GLN                                      
SEQRES   1 D  552  ALA ASN PRO CYS CYS SER ASN PRO CYS GLN ASN ARG GLY          
SEQRES   2 D  552  GLU CYS MET SER THR GLY PHE ASP GLN TYR LYS CYS ASP          
SEQRES   3 D  552  CYS THR ARG THR GLY PHE TYR GLY GLU ASN CYS THR THR          
SEQRES   4 D  552  PRO GLU PHE LEU THR ARG ILE LYS LEU LEU LEU LYS PRO          
SEQRES   5 D  552  THR PRO ASN THR VAL HIS TYR ILE LEU THR HIS PHE LYS          
SEQRES   6 D  552  GLY VAL TRP ASN ILE VAL ASN ASN ILE PRO PHE LEU ARG          
SEQRES   7 D  552  SER LEU ILE MET LYS TYR VAL LEU THR SER ARG SER TYR          
SEQRES   8 D  552  LEU ILE ASP SER PRO PRO THR TYR ASN VAL HIS TYR GLY          
SEQRES   9 D  552  TYR LYS SER TRP GLU ALA PHE SER ASN LEU SER TYR TYR          
SEQRES  10 D  552  THR ARG ALA LEU PRO PRO VAL ALA ASP ASP CYS PRO THR          
SEQRES  11 D  552  PRO MET GLY VAL LYS GLY ASN LYS GLU LEU PRO ASP SER          
SEQRES  12 D  552  LYS GLU VAL LEU GLU LYS VAL LEU LEU ARG ARG GLU PHE          
SEQRES  13 D  552  ILE PRO ASP PRO GLN GLY SER ASN MET MET PHE ALA PHE          
SEQRES  14 D  552  PHE ALA GLN HIS PHE THR HIS GLN PHE PHE LYS THR ASP          
SEQRES  15 D  552  HIS LYS ARG GLY PRO GLY PHE THR ARG GLY LEU GLY HIS          
SEQRES  16 D  552  GLY VAL ASP LEU ASN HIS ILE TYR GLY GLU THR LEU ASP          
SEQRES  17 D  552  ARG GLN HIS LYS LEU ARG LEU PHE LYS ASP GLY LYS LEU          
SEQRES  18 D  552  LYS TYR GLN VAL ILE GLY GLY GLU VAL TYR PRO PRO THR          
SEQRES  19 D  552  VAL LYS ASP THR GLN VAL GLU MET ILE TYR PRO PRO HIS          
SEQRES  20 D  552  ILE PRO GLU ASN LEU GLN PHE ALA VAL GLY GLN GLU VAL          
SEQRES  21 D  552  PHE GLY LEU VAL PRO GLY LEU MET MET TYR ALA THR ILE          
SEQRES  22 D  552  TRP LEU ARG GLU HIS ASN ARG VAL CYS ASP ILE LEU LYS          
SEQRES  23 D  552  GLN GLU HIS PRO GLU TRP GLY ASP GLU GLN LEU PHE GLN          
SEQRES  24 D  552  THR SER ARG LEU ILE LEU ILE GLY GLU THR ILE LYS ILE          
SEQRES  25 D  552  VAL ILE GLU ASP TYR VAL GLN HIS LEU SER GLY TYR HIS          
SEQRES  26 D  552  PHE LYS LEU LYS PHE ASP PRO GLU LEU LEU PHE ASN GLN          
SEQRES  27 D  552  GLN PHE GLN TYR GLN ASN ARG ILE ALA SER GLU PHE ASN          
SEQRES  28 D  552  THR LEU TYR HIS TRP HIS PRO LEU LEU PRO ASP THR PHE          
SEQRES  29 D  552  ASN ILE GLU ASP GLN GLU TYR SER PHE LYS GLN PHE LEU          
SEQRES  30 D  552  TYR ASN ASN SER ILE LEU LEU GLU HIS GLY LEU THR GLN          
SEQRES  31 D  552  PHE VAL GLU SER PHE THR ARG GLN ILE ALA GLY ARG VAL          
SEQRES  32 D  552  ALA GLY GLY ARG ASN VAL PRO ILE ALA VAL GLN ALA VAL          
SEQRES  33 D  552  ALA LYS ALA SER ILE ASP GLN SER ARG GLU MET LYS TYR          
SEQRES  34 D  552  GLN SER LEU ASN GLU TYR ARG LYS ARG PHE SER LEU LYS          
SEQRES  35 D  552  PRO TYR THR SER PHE GLU GLU LEU THR GLY GLU LYS GLU          
SEQRES  36 D  552  MET ALA ALA GLU LEU LYS ALA LEU TYR SER ASP ILE ASP          
SEQRES  37 D  552  VAL MET GLU LEU TYR PRO ALA LEU LEU VAL GLU LYS PRO          
SEQRES  38 D  552  ARG PRO ASP ALA ILE PHE GLY GLU THR MET VAL GLU LEU          
SEQRES  39 D  552  GLY ALA PRO PHE SER LEU LYS GLY LEU MET GLY ASN PRO          
SEQRES  40 D  552  ILE CYS SER PRO GLN TYR TRP LYS PRO SER THR PHE GLY          
SEQRES  41 D  552  GLY GLU VAL GLY PHE LYS ILE ILE ASN THR ALA SER ILE          
SEQRES  42 D  552  GLN SER LEU ILE CYS ASN ASN VAL LYS GLY CYS PRO PHE          
SEQRES  43 D  552  THR SER PHE ASN VAL GLN                                      
MODRES 4M11 ASN A  410  ASN  GLYCOSYLATION SITE                                 
MODRES 4M11 ASN C  410  ASN  GLYCOSYLATION SITE                                 
MODRES 4M11 ASN D  410  ASN  GLYCOSYLATION SITE                                 
MODRES 4M11 ASN C  144  ASN  GLYCOSYLATION SITE                                 
MODRES 4M11 ASN A  144  ASN  GLYCOSYLATION SITE                                 
MODRES 4M11 ASN B  410  ASN  GLYCOSYLATION SITE                                 
MODRES 4M11 ASN D   68  ASN  GLYCOSYLATION SITE                                 
MODRES 4M11 ASN B   68  ASN  GLYCOSYLATION SITE                                 
MODRES 4M11 ASN A   68  ASN  GLYCOSYLATION SITE                                 
MODRES 4M11 ASN B  144  ASN  GLYCOSYLATION SITE                                 
MODRES 4M11 ASN C   68  ASN  GLYCOSYLATION SITE                                 
MODRES 4M11 ASN D  144  ASN  GLYCOSYLATION SITE                                 
HET    NAG  A 601      14                                                       
HET    NAG  A 602      14                                                       
HET    NAG  A 603      14                                                       
HET    NAG  A 604      14                                                       
HET    HEM  A 605      43                                                       
HET    MXM  A 606      46                                                       
HET    NAG  B 601      14                                                       
HET    NAG  B 602      14                                                       
HET    NAG  B 603      14                                                       
HET    NAG  B 604      14                                                       
HET    HEM  B 605      43                                                       
HET    MXM  B 606      46                                                       
HET    BOG  B 607      20                                                       
HET    NAG  C 601      14                                                       
HET    NAG  C 602      14                                                       
HET    NAG  C 603      14                                                       
HET    NAG  C 604      14                                                       
HET    HEM  C 605      43                                                       
HET    MXM  C 606      46                                                       
HET    BOG  C 607      20                                                       
HET    NAG  D 601      14                                                       
HET    NAG  D 602      14                                                       
HET    NAG  D 603      14                                                       
HET    NAG  D 604      14                                                       
HET    HEM  D 605      43                                                       
HET    MXM  D 606      46                                                       
HETNAM     NAG N-ACETYL-D-GLUCOSAMINE                                           
HETNAM     HEM PROTOPORPHYRIN IX CONTAINING FE                                  
HETNAM     MXM 4-HYDROXY-2-METHYL-N-(5-METHYL-1,3-THIAZOL-2-YL)-2H-1,           
HETNAM   2 MXM  2-BENZOTHIAZINE-3-CARBOXAMIDE 1,1-DIOXIDE                       
HETNAM     BOG B-OCTYLGLUCOSIDE                                                 
HETSYN     HEM HEME                                                             
HETSYN     MXM MELOXICAM                                                        
FORMUL   5  NAG    16(C8 H15 N O6)                                              
FORMUL   8  HEM    4(C34 H32 FE N4 O4)                                          
FORMUL   9  MXM    4(C14 H13 N3 O4 S2)                                          
FORMUL  15  BOG    2(C14 H28 O6)                                                
FORMUL  27  HOH   *1004(H2 O)                                                   
HELIX    1   1 GLU A   73  LYS A   83  1                                  11    
HELIX    2   2 THR A   85  HIS A   95  1                                  11    
HELIX    3   3 PHE A   96  ASN A  104  1                                   9    
HELIX    4   4 ILE A  105A ARG A  120  1                                  16    
HELIX    5   5 SER A  138  ASN A  144  1                                   7    
HELIX    6   6 ASP A  173  LEU A  182  1                                  10    
HELIX    7   7 ASN A  195  HIS A  207  1                                  13    
HELIX    8   8 LEU A  230  GLY A  235  1                                   6    
HELIX    9   9 THR A  237  ARG A  245  1                                   9    
HELIX   10  10 THR A  265  GLN A  270  1                                   6    
HELIX   11  11 PRO A  280  GLN A  284  5                                   5    
HELIX   12  12 VAL A  295  HIS A  320  1                                  26    
HELIX   13  13 GLY A  324  ASP A  347  1                                  24    
HELIX   14  14 ASP A  347  GLY A  354  1                                   8    
HELIX   15  15 ASP A  362  PHE A  367  5                                   6    
HELIX   16  16 ALA A  378  TYR A  385  1                                   8    
HELIX   17  17 TRP A  387  LEU A  391  5                                   5    
HELIX   18  18 SER A  403  LEU A  408  1                                   6    
HELIX   19  19 ASN A  411  GLN A  429  1                                  19    
HELIX   20  20 PRO A  441  ALA A  443  5                                   3    
HELIX   21  21 VAL A  444  MET A  458  1                                  15    
HELIX   22  22 SER A  462  PHE A  470  1                                   9    
HELIX   23  23 SER A  477  GLY A  483  1                                   7    
HELIX   24  24 LYS A  485  SER A  496  1                                  12    
HELIX   25  25 ASP A  497  MET A  501  5                                   5    
HELIX   26  26 GLU A  502  GLU A  510  1                                   9    
HELIX   27  27 GLY A  519  GLY A  536  1                                  18    
HELIX   28  28 ASN A  537  SER A  541  5                                   5    
HELIX   29  29 LYS A  546  GLY A  551  5                                   6    
HELIX   30  30 GLY A  552  THR A  561  1                                  10    
HELIX   31  31 SER A  563  VAL A  572  1                                  10    
HELIX   32  32 GLU B   73  LEU B   81  1                                   9    
HELIX   33  33 THR B   85  HIS B   95  1                                  11    
HELIX   34  34 PHE B   96  ASN B  104  1                                   9    
HELIX   35  35 ILE B  105A ARG B  120  1                                  16    
HELIX   36  36 SER B  138  ASN B  144  1                                   7    
HELIX   37  37 ASP B  173  LEU B  182  1                                  10    
HELIX   38  38 ASN B  195  HIS B  207  1                                  13    
HELIX   39  39 LEU B  230  GLY B  235  1                                   6    
HELIX   40  40 THR B  237  ARG B  245  1                                   9    
HELIX   41  41 THR B  265  GLN B  270  1                                   6    
HELIX   42  42 PRO B  280  GLN B  284  5                                   5    
HELIX   43  43 VAL B  291  LEU B  294  5                                   4    
HELIX   44  44 VAL B  295  HIS B  320  1                                  26    
HELIX   45  45 GLY B  324  ASP B  347  1                                  24    
HELIX   46  46 ASP B  347  GLY B  354  1                                   8    
HELIX   47  47 ASP B  362  PHE B  367  5                                   6    
HELIX   48  48 ALA B  378  TYR B  385  1                                   8    
HELIX   49  49 HIS B  386  LEU B  391  5                                   6    
HELIX   50  50 SER B  403  LEU B  408  1                                   6    
HELIX   51  51 ASN B  411  GLY B  418  1                                   8    
HELIX   52  52 GLY B  418  GLN B  429  1                                  12    
HELIX   53  53 PRO B  441  ALA B  443  5                                   3    
HELIX   54  54 VAL B  444  MET B  458  1                                  15    
HELIX   55  55 SER B  462  PHE B  470  1                                   9    
HELIX   56  56 SER B  477  GLY B  483  1                                   7    
HELIX   57  57 LYS B  485  SER B  496  1                                  12    
HELIX   58  58 ASP B  497  MET B  501  5                                   5    
HELIX   59  59 GLU B  502  GLU B  510  1                                   9    
HELIX   60  60 GLY B  519  GLY B  536  1                                  18    
HELIX   61  61 ASN B  537  SER B  541  5                                   5    
HELIX   62  62 LYS B  546  GLY B  551  5                                   6    
HELIX   63  63 GLY B  552  THR B  561  1                                  10    
HELIX   64  64 SER B  563  VAL B  572  1                                  10    
HELIX   65  65 GLU C   73  LYS C   83  1                                  11    
HELIX   66  66 THR C   85  HIS C   95  1                                  11    
HELIX   67  67 PHE C   96  ASN C  105  1                                  10    
HELIX   68  68 ILE C  105A ARG C  120  1                                  16    
HELIX   69  69 SER C  138  ASN C  144  1                                   7    
HELIX   70  70 ASP C  173  LEU C  182  1                                  10    
HELIX   71  71 ASN C  195  HIS C  207  1                                  13    
HELIX   72  72 LEU C  230  GLY C  235  1                                   6    
HELIX   73  73 THR C  237  ARG C  245  1                                   9    
HELIX   74  74 THR C  265  GLN C  270  1                                   6    
HELIX   75  75 PRO C  280  GLN C  284  5                                   5    
HELIX   76  76 VAL C  295  HIS C  320  1                                  26    
HELIX   77  77 GLY C  324  ASP C  347  1                                  24    
HELIX   78  78 ASP C  347  GLY C  354  1                                   8    
HELIX   79  79 ASP C  362  PHE C  367  5                                   6    
HELIX   80  80 ALA C  378  TYR C  385  1                                   8    
HELIX   81  81 TRP C  387  LEU C  391  5                                   5    
HELIX   82  82 SER C  403  LEU C  408  1                                   6    
HELIX   83  83 ASN C  411  GLN C  429  1                                  19    
HELIX   84  84 PRO C  441  ALA C  443  5                                   3    
HELIX   85  85 VAL C  444  MET C  458  1                                  15    
HELIX   86  86 SER C  462  PHE C  470  1                                   9    
HELIX   87  87 SER C  477  GLY C  483  1                                   7    
HELIX   88  88 LYS C  485  SER C  496  1                                  12    
HELIX   89  89 ASP C  497  MET C  501  5                                   5    
HELIX   90  90 GLU C  502  GLU C  510  1                                   9    
HELIX   91  91 GLY C  519  GLY C  536  1                                  18    
HELIX   92  92 ASN C  537  SER C  541  5                                   5    
HELIX   93  93 LYS C  546  GLY C  551  5                                   6    
HELIX   94  94 GLY C  552  THR C  561  1                                  10    
HELIX   95  95 SER C  563  VAL C  572  1                                  10    
HELIX   96  96 GLU D   73  LYS D   83  1                                  11    
HELIX   97  97 THR D   85  THR D   94  1                                  10    
HELIX   98  98 PHE D   96  ASN D  105  1                                  10    
HELIX   99  99 ILE D  105A ARG D  120  1                                  16    
HELIX  100 100 SER D  138  ASN D  144  1                                   7    
HELIX  101 101 ASP D  173  LEU D  182  1                                  10    
HELIX  102 102 ASN D  195  HIS D  207  1                                  13    
HELIX  103 103 LEU D  230  GLY D  235  1                                   6    
HELIX  104 104 THR D  237  ARG D  245  1                                   9    
HELIX  105 105 THR D  265  GLN D  270  1                                   6    
HELIX  106 106 PRO D  280  GLN D  284  5                                   5    
HELIX  107 107 VAL D  291  LEU D  294  5                                   4    
HELIX  108 108 VAL D  295  HIS D  320  1                                  26    
HELIX  109 109 GLY D  324  ASP D  347  1                                  24    
HELIX  110 110 ASP D  347  GLY D  354  1                                   8    
HELIX  111 111 ASP D  362  PHE D  367  5                                   6    
HELIX  112 112 ALA D  378  TYR D  385  1                                   8    
HELIX  113 113 HIS D  386  LEU D  391  5                                   6    
HELIX  114 114 SER D  403  LEU D  408  1                                   6    
HELIX  115 115 ASN D  411  GLY D  418  1                                   8    
HELIX  116 116 GLY D  418  GLN D  429  1                                  12    
HELIX  117 117 PRO D  441  ALA D  443  5                                   3    
HELIX  118 118 VAL D  444  MET D  458  1                                  15    
HELIX  119 119 SER D  462  PHE D  470  1                                   9    
HELIX  120 120 SER D  477  GLY D  483  1                                   7    
HELIX  121 121 LYS D  485  SER D  496  1                                  12    
HELIX  122 122 ASP D  497  MET D  501  5                                   5    
HELIX  123 123 GLU D  502  GLU D  510  1                                   9    
HELIX  124 124 GLY D  519  GLY D  536  1                                  18    
HELIX  125 125 ASN D  537  SER D  541  5                                   5    
HELIX  126 126 LYS D  546  GLY D  551  5                                   6    
HELIX  127 127 GLY D  552  THR D  561  1                                  10    
HELIX  128 128 SER D  563  VAL D  572  1                                  10    
SHEET    1   A 2 GLU A  46  GLY A  51  0                                        
SHEET    2   A 2 GLN A  54  ASP A  58 -1  O  GLN A  54   N  THR A  50           
SHEET    1   B 2 PHE A  64  TYR A  65  0                                        
SHEET    2   B 2 THR A  71  PRO A  72 -1  O  THR A  71   N  TYR A  65           
SHEET    1   C 2 GLN A 255  ILE A 257  0                                        
SHEET    2   C 2 GLU A 260  TYR A 262 -1  O  TYR A 262   N  GLN A 255           
SHEET    1   D 2 PHE A 395  ILE A 397  0                                        
SHEET    2   D 2 GLN A 400  TYR A 402 -1  O  TYR A 402   N  PHE A 395           
SHEET    1   E 2 GLU B  46  SER B  49  0                                        
SHEET    2   E 2 TYR B  55  ASP B  58 -1  O  ASP B  58   N  GLU B  46           
SHEET    1   F 2 PHE B  64  TYR B  65  0                                        
SHEET    2   F 2 THR B  71  PRO B  72 -1  O  THR B  71   N  TYR B  65           
SHEET    1   G 2 TYR B 130  ASN B 131  0                                        
SHEET    2   G 2 THR B 149  ARG B 150 -1  O  ARG B 150   N  TYR B 130           
SHEET    1   H 2 GLN B 255  ILE B 257  0                                        
SHEET    2   H 2 GLU B 260  TYR B 262 -1  O  TYR B 262   N  GLN B 255           
SHEET    1   I 2 PHE B 395  ILE B 397  0                                        
SHEET    2   I 2 GLN B 400  TYR B 402 -1  O  TYR B 402   N  PHE B 395           
SHEET    1   J 2 GLU C  46  SER C  49  0                                        
SHEET    2   J 2 TYR C  55  ASP C  58 -1  O  ASP C  58   N  GLU C  46           
SHEET    1   K 2 PHE C  64  TYR C  65  0                                        
SHEET    2   K 2 THR C  71  PRO C  72 -1  O  THR C  71   N  TYR C  65           
SHEET    1   L 2 GLN C 255  ILE C 257  0                                        
SHEET    2   L 2 GLU C 260  TYR C 262 -1  O  TYR C 262   N  GLN C 255           
SHEET    1   M 2 PHE C 395  ILE C 397  0                                        
SHEET    2   M 2 GLN C 400  TYR C 402 -1  O  TYR C 402   N  PHE C 395           
SHEET    1   N 2 GLU D  46  SER D  49  0                                        
SHEET    2   N 2 TYR D  55  ASP D  58 -1  O  ASP D  58   N  GLU D  46           
SHEET    1   O 2 PHE D  64  TYR D  65  0                                        
SHEET    2   O 2 THR D  71  PRO D  72 -1  O  THR D  71   N  TYR D  65           
SHEET    1   P 2 GLN D 255  ILE D 257  0                                        
SHEET    2   P 2 GLU D 260  TYR D 262 -1  O  TYR D 262   N  GLN D 255           
SHEET    1   Q 2 PHE D 395  ILE D 397  0                                        
SHEET    2   Q 2 GLN D 400  TYR D 402 -1  O  TYR D 402   N  PHE D 395           
SSBOND   1 CYS A   36    CYS A   47                          1555   1555  2.04  
SSBOND   2 CYS A   37    CYS A  159                          1555   1555  2.02  
SSBOND   3 CYS A   41    CYS A   57                          1555   1555  2.03  
SSBOND   4 CYS A   59    CYS A   69                          1555   1555  2.03  
SSBOND   5 CYS A  569    CYS A  575                          1555   1555  2.05  
SSBOND   6 CYS B   36    CYS B   47                          1555   1555  2.04  
SSBOND   7 CYS B   37    CYS B  159                          1555   1555  2.03  
SSBOND   8 CYS B   41    CYS B   57                          1555   1555  2.04  
SSBOND   9 CYS B   59    CYS B   69                          1555   1555  2.04  
SSBOND  10 CYS B  569    CYS B  575                          1555   1555  2.04  
SSBOND  11 CYS C   36    CYS C   47                          1555   1555  2.04  
SSBOND  12 CYS C   37    CYS C  159                          1555   1555  2.03  
SSBOND  13 CYS C   41    CYS C   57                          1555   1555  2.03  
SSBOND  14 CYS C   59    CYS C   69                          1555   1555  2.04  
SSBOND  15 CYS C  569    CYS C  575                          1555   1555  2.04  
SSBOND  16 CYS D   36    CYS D   47                          1555   1555  2.03  
SSBOND  17 CYS D   37    CYS D  159                          1555   1555  2.03  
SSBOND  18 CYS D   41    CYS D   57                          1555   1555  2.04  
SSBOND  19 CYS D   59    CYS D   69                          1555   1555  2.03  
SSBOND  20 CYS D  569    CYS D  575                          1555   1555  2.04  
LINK         ND2 ASN A 410                 C1  NAG A 604     1555   1555  1.25  
LINK         ND2 ASN C 410                 C1  NAG C 604     1555   1555  1.45  
LINK         ND2 ASN D 410                 C1  NAG D 604     1555   1555  1.46  
LINK         O4  NAG B 602                 C1  NAG B 603     1555   1555  1.48  
LINK         O4  NAG D 602                 C1  NAG D 603     1555   1555  1.49  
LINK         ND2 ASN C 144                 C1  NAG C 602     1555   1555  1.49  
LINK         ND2 ASN A 144                 C1  NAG A 602     1555   1555  1.50  
LINK         ND2 ASN B 410                 C1  NAG B 604     1555   1555  1.51  
LINK         O4  NAG C 602                 C1  NAG C 603     1555   1555  1.51  
LINK         O4  NAG A 602                 C1  NAG A 603     1555   1555  1.52  
LINK         ND2 ASN D  68                 C1  NAG D 601     1555   1555  1.53  
LINK         ND2 ASN B  68                 C1  NAG B 601     1555   1555  1.53  
LINK         ND2 ASN A  68                 C1  NAG A 601     1555   1555  1.53  
LINK         ND2 ASN B 144                 C1  NAG B 602     1555   1555  1.54  
LINK         ND2 ASN C  68                 C1  NAG C 601     1555   1555  1.55  
LINK         ND2 ASN D 144                 C1  NAG D 602     1555   1555  1.55  
LINK         NE2 HIS C 388                FE   HEM C 605     1555   1555  2.24  
LINK         NE2 HIS D 388                FE   HEM D 605     1555   1555  2.28  
LINK         NE2 HIS A 388                FE   HEM A 605     1555   1555  2.28  
LINK         NE2 HIS B 388                FE   HEM B 605     1555   1555  2.30  
LINK        FE   HEM B 605                 O   HOH B 833     1555   1555  2.31  
LINK        FE   HEM A 605                 O   HOH A 932     1555   1555  2.45  
LINK        FE   HEM D 605                 O   HOH D 911     1555   1555  2.55  
CISPEP   1 SER A  126    PRO A  127          0         1.92                     
CISPEP   2 SER B  126    PRO B  127          0         2.10                     
CISPEP   3 SER C  126    PRO C  127          0         1.02                     
CISPEP   4 SER D  126    PRO D  127          0         1.91                     
SITE     1 AC1 16 TYR A 148  ALA A 199  GLN A 203  HIS A 207                    
SITE     2 AC1 16 PHE A 210  THR A 212  HIS A 214  VAL A 295                    
SITE     3 AC1 16 ASN A 382  TYR A 385  HIS A 386  HIS A 388                    
SITE     4 AC1 16 LEU A 391  LEU A 408  VAL A 447  HOH A 932                    
SITE     1 AC2 10 LEU A 117  ILE A 345  VAL A 349  LEU A 352                    
SITE     2 AC2 10 TRP A 387  PHE A 518  VAL A 523  ALA A 527                    
SITE     3 AC2 10 SER A 530  HOH A 725                                          
SITE     1 AC3 15 TYR B 148  ALA B 199  GLN B 203  HIS B 207                    
SITE     2 AC3 15 PHE B 210  LYS B 211  THR B 212  HIS B 214                    
SITE     3 AC3 15 ASN B 382  TYR B 385  HIS B 386  HIS B 388                    
SITE     4 AC3 15 LEU B 391  VAL B 447  HOH B 833                               
SITE     1 AC4 12 VAL B 116  LEU B 117  ARG B 120  ILE B 345                    
SITE     2 AC4 12 VAL B 349  LEU B 352  TRP B 387  PHE B 518                    
SITE     3 AC4 12 ALA B 527  SER B 530  LEU B 531  HOH B 813                    
SITE     1 AC5  9 GLU A 179  ARG A 185  ILE A 442  GLN A 445                    
SITE     2 AC5  9 ARG B 184  ARG B 185  ARG B 438  GLU B 486                    
SITE     3 AC5  9 GLU B 490                                                     
SITE     1 AC6 16 ALA C 199  GLN C 203  HIS C 207  PHE C 210                    
SITE     2 AC6 16 LYS C 211  THR C 212  HIS C 214  VAL C 295                    
SITE     3 AC6 16 ASN C 382  TYR C 385  HIS C 386  HIS C 388                    
SITE     4 AC6 16 LEU C 391  LEU C 408  VAL C 447  HOH C 849                    
SITE     1 AC7 15 VAL C 116  LEU C 117  ILE C 345  VAL C 349                    
SITE     2 AC7 15 LEU C 352  LEU C 359  TRP C 387  MET C 522                    
SITE     3 AC7 15 VAL C 523  ALA C 527  SER C 530  LEU C 531                    
SITE     4 AC7 15 LEU C 534  HOH C 860  HOH C 961                               
SITE     1 AC8 10 GLU C 179  ARG C 185  ILE C 442  GLN C 445                    
SITE     2 AC8 10 GLU D 179  ARG D 184  ARG D 185  ARG D 438                    
SITE     3 AC8 10 GLU D 486  GLU D 490                                          
SITE     1 AC9 14 TYR D 148  ALA D 199  GLN D 203  HIS D 207                    
SITE     2 AC9 14 PHE D 210  THR D 212  HIS D 214  ASN D 382                    
SITE     3 AC9 14 TYR D 385  HIS D 386  HIS D 388  LEU D 391                    
SITE     4 AC9 14 LEU D 408  HOH D 911                                          
SITE     1 BC1 12 VAL D 116  ARG D 120  ILE D 345  VAL D 349                    
SITE     2 BC1 12 LEU D 352  LEU D 359  TRP D 387  VAL D 523                    
SITE     3 BC1 12 ALA D 527  SER D 530  LEU D 531  HOH D 730                    
SITE     1 BC2  4 TYR A  55  GLU A  67  ASN A  68  HOH A 821                    
SITE     1 BC3  8 GLU A 140  ASN A 144  TYR A 147  ARG A 216                    
SITE     2 BC3  8 HOH A 798  HOH A 834  HOH A 892  ASP B 239                    
SITE     1 BC4  4 LYS A 405  GLN A 406  ASN A 410  ILE A 413                    
SITE     1 BC5  3 TYR B  55  GLU B  67  ASN B  68                               
SITE     1 BC6  7 GLU B 140  ASN B 144  TYR B 147  ARG B 216                    
SITE     2 BC6  7 PHE B 220  HOH B 706  HOH B 807                               
SITE     1 BC7  4 GLN B 406  ASN B 410  SER B 412  ILE B 413                    
SITE     1 BC8  5 TYR C  55  GLU C  67  ASN C  68  HOH C 796                    
SITE     2 BC8  5 HOH C 833                                                     
SITE     1 BC9  6 GLU C 140  ASN C 144  TYR C 147  ARG C 216                    
SITE     2 BC9  6 HOH C 722  HOH C 895                                          
SITE     1 CC1  4 LYS C 405  GLN C 406  ASN C 410  ILE C 413                    
SITE     1 CC2  5 TYR D  55  GLU D  67  ASN D  68  HOH D 858                    
SITE     2 CC2  5 HOH D 883                                                     
SITE     1 CC3  7 GLU D 140  ASN D 144  TYR D 147  ARG D 216                    
SITE     2 CC3  7 HOH D 846  HOH D 918  HOH D 968                               
SITE     1 CC4  5 GLN D 406  ASN D 410  SER D 412  ILE D 413                    
SITE     2 CC4  5 GLU D 416                                                     
CRYST1  121.627  133.538  180.232  90.00  90.00  90.00 P 2 21 21    16          
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      0.008222  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007489  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.005548        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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