#CCP4I VERSION CCP4Interface 1.4.4.2
#CCP4I SCRIPT LOG acorn
#CCP4I DATE 22 Nov 2006  15:20:43
#CCP4I USER phzwart
#CCP4I PROJECT betty
#CCP4I JOB_ID 3
#CCP4I SCRATCH /tmp/phzwart
#CCP4I HOSTNAME rosie.lbl.gov
#CCP4I PID 29950

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 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: ECALC              version 6.0       : 06/09/05##
 ###############################################################
 User: phzwart  Run date: 22/11/2006 Run time: 15:20:57 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.

<!--SUMMARY_END--></FONT></B>

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/betty.mtz 

 * Title:

 None

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 project
          crystal
          dataset
             76.7480   76.7480   76.7480   90.0000   90.0000   90.0000
             1.00000

 * Number of Columns = 6

 * Number of Reflections = 2454

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :

 Date 2006-11-22 Time 15:15:03 PST -0800                                         
 > program: iotbx.reflection_file_converter                                      
 > input file name: BWS11-I432-1t360.sca                                         
 > input directory: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data     
 > input labels: i_obs,sigma                                                     
 > R-free flags generated by iotbx.reflection_file_converter:                    
 >   Date 2006-11-22 Time 15:15:03 PST -0800                                     
 >   fraction: 0.1                                                               
 >   max_free: 2000                                                              
 >   size of work set: 2208                                                      
 >   size of free set: 246                                                       
 > output file name: betty.mtz                                                   
 > output directory: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data    

 * Column Labels :

 H K L FP SIGFP R-free-flags

 * Column Types :

 H H H F Q I

 * Associated datasets :

 0 0 0 1 1 1

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   76.7480   76.7480   76.7480   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00204    0.22715     (     22.157 -      2.098 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'I432' (number     211)


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /net/rosie/scratch1/phzwart/phenix//phenix-1.25b/ext_ref_files/solve/syminfo.lib


  ******   CENTRIC ZONES  ****** 

  CENTRIC Zone   1
  Reflections of type  0kl 

  CENTRIC Zone   2
  Reflections of type  h0l 

  CENTRIC Zone   3
  Reflections of type  hk0 

  CENTRIC Zone   4
  Reflections of type  hhl 

  CENTRIC Zone   5
  Reflections of type  hkh 

  CENTRIC Zone   6
  Reflections of type  hkk 

  CENTRIC Zone   7
  Reflections of type  h -hl 

  CENTRIC Zone   8
  Reflections of type  hk -h 

  CENTRIC Zone   9
  Reflections of type  hk -k 

 Data line--- title [No title given]
 Data line--- labin  FP=FP SIGFP=SIGFP
 Data line--- labout  FECALC=F_ECALC E=E SIGE=SIGE
 Data line--- spacegroup I432
  *** Resetting spacegroup from the MTZ one *** 


 SPACE GROUP         =  211  I 4 3 2   


 Comment line--- ## This script run with the command   ##########
 Comment line--- # ecalc HKLIN "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/betty.mtz" HKLOUT "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_ecalc1.mtz"
 Comment line--- ################################################

 *** Program options from keywords: 

   Exclude reflections if:

   Differences are NOT corrected for SIGMA component
   i.e. the difference is taken as the abs(DIFF_obs)



                    [No title given]                                                      




 SPACE GROUP         =  211  I 4 3 2   

 MAX RESOLUTION      =     2.098

 REFLNS/SHELL        =       200

 NO OF REFLNS WANTED =      2454


 Data line--- labout  FECALC=F_ECALC E=E SIGE=SIGE

 $TEXT:Number and range of reflections: $$ comment $$ 
    2454 REFLNS (Excluding missing ones),  MAX F =      293.

 MIN, MAX S =    0.0020    0.2272     RESOLUTION LIMITS =    22.155     2.098
 $$

 checking del sigp sigh sigcut     0.0000         0.0000         0.0000         0.0000         0.0000    




 Number of reflections considered            :    2454
 Number of reflections rejected (> DEL)      :       0
 Number of reflections rejected (Mod DEL < 0):       0
 Number of reflections rejected (FP<SIGCUT)  :       0
 Number of reflections rejected (FP>FPMAX)   :       0
 Number of reflections rejected (FPH<SIGCUT) :       0
 Number of reflections rejected (FPH>FPHMAX) :       0



    SHELL   NO OF REFLS   RESOLUTION    MEAN DSTAR^3     MEAN F^2    SMOOTHED F^2    MEAN E^2-1     MEAN(E^2-1)^2

        1          4255         4.79        0.004599        9691.          10750.        -0.098             1.005
        2          4360         3.81        0.013613       11617.          10171.         0.143             1.540
        3          4147         3.33        0.022628        8723.           9283.        -0.053             0.960
        4          4189         3.02        0.031642        7695.           6577.         0.143             1.587
        5          4431         2.81        0.040656        2942.           3847.        -0.253             0.736
        6          4129         2.64        0.049671        1207.           1599.        -0.261             0.628
        7          4389         2.51        0.058685         778.            886.        -0.151             0.852
        8          4054         2.40        0.067699         709.            685.         0.028             1.064
        9          4281         2.31        0.076714         559.            564.        -0.014             1.170
       10          4209         2.23        0.085728         425.            432.        -0.022             1.144
       11          4414         2.16        0.094742         315.            331.        -0.059             1.112
       12          4311         2.10        0.103757         257.            289.        -0.110             0.863





 Parity group      EEE      EEO      EOE      EOO      OEE      OEO      OOE      OOO
 <E^2>            0.941    0.000    0.000    0.939    0.000    0.934    0.948    0.000
 <(E^2-1)^2>      1.044    0.000    0.000    1.081    0.000    1.096    0.999    0.000
 Number           12745        0        0    12720        0    12840    12864        0




                 OBSERVED               THEORETICAL
 AVERAGE    ACENTRIC  CENTRIC   ACENTRIC  CENTRIC  HYPERCENTRIC

 E            0.856     0.794     0.886     0.798      0.718
 E^2          0.934     0.985     1.000     1.000      1.000
 E^3          1.207     1.569     1.329     1.596      1.916
 E^4          1.779     2.928     2.000     3.000      4.500
 E^5          2.916     6.063     3.323     6.383     12.260
 E^6          5.216    13.474     6.000    15.000     37.500
 |E^2-1|      0.707     0.970     0.736     0.968      1.145
 |E^2-1|^2    0.912     1.959     1.000     2.000      3.500
 |E^2-1|^3    2.115     7.327     2.000     8.000     26.000




 $TABLE: Cumulative distribution of Es:
 $GRAPHS: E v Fraction<E; F=FP;[No title given]                       :A:1,5,6,7,8: $$

    E    Number>=E  Number<E  N(E)[All:Obs]  N(E)[Cen:Theor]  N(E)[Cen:Obs]  N(E)[Acen:Theor]  N(E)[Acen:Obs]
 $$ $$

   0.00    2454          0        0.000           0.000           0.000           0.000            0.000
   0.05    2441         13        0.005           0.040           0.021           0.002            0.000
   0.10    2398         56        0.023           0.080           0.064           0.010            0.009
   0.15    2348        106        0.043           0.119           0.119           0.022            0.018
   0.20    2294        160        0.065           0.159           0.155           0.039            0.035
   0.25    2243        211        0.086           0.197           0.188           0.061            0.052
   0.30    2162        292        0.119           0.236           0.222           0.086            0.085
   0.35    2078        376        0.153           0.274           0.258           0.115            0.118
   0.40    1981        473        0.193           0.311           0.290           0.148            0.160
   0.45    1882        572        0.233           0.347           0.331           0.183            0.200

   0.50    1781        673        0.274           0.383           0.382           0.221            0.238
   0.55    1681        773        0.315           0.418           0.427           0.261            0.278
   0.60    1587        867        0.353           0.451           0.455           0.302            0.319
   0.65    1477        977        0.398           0.484           0.504           0.345            0.363
   0.70    1378       1076        0.438           0.516           0.533           0.387            0.407
   0.75    1283       1171        0.477           0.547           0.556           0.430            0.451
   0.80    1180       1274        0.519           0.576           0.595           0.473            0.494
   0.85    1071       1383        0.564           0.605           0.641           0.514            0.538
   0.90     972       1482        0.604           0.632           0.664           0.555            0.584
   0.95     888       1566        0.638           0.658           0.679           0.594            0.625

   1.00     800       1654        0.674           0.683           0.700           0.632            0.665
   1.05     715       1739        0.709           0.706           0.724           0.668            0.703
   1.10     652       1802        0.734           0.729           0.749           0.702            0.729
   1.15     585       1869        0.762           0.750           0.763           0.734            0.761
   1.20     528       1926        0.785           0.770           0.778           0.763            0.787
   1.25     464       1990        0.811           0.789           0.791           0.790            0.817
   1.30     410       2044        0.833           0.806           0.812           0.815            0.840
   1.35     356       2098        0.855           0.823           0.827           0.838            0.864
   1.40     314       2140        0.872           0.839           0.847           0.859            0.880
   1.45     272       2182        0.889           0.853           0.863           0.878            0.898

   1.50     235       2219        0.904           0.866           0.878           0.895            0.913
   1.55     210       2244        0.914           0.879           0.884           0.910            0.924
   1.60     184       2270        0.925           0.890           0.894           0.923            0.935
   1.65     162       2292        0.934           0.901           0.907           0.934            0.943
   1.70     140       2314        0.943           0.911           0.914           0.944            0.953
   1.75     113       2341        0.954           0.920           0.927           0.953            0.963
   1.80      99       2355        0.960           0.928           0.931           0.961            0.969
   1.85      90       2364        0.963           0.936           0.935           0.967            0.973
   1.90      81       2373        0.967           0.943           0.938           0.973            0.977
   1.95      70       2384        0.971           0.949           0.945           0.978            0.980

   2.00      64       2390        0.974           0.954           0.948           0.982            0.983
   2.05      55       2399        0.978           0.960           0.951           0.985            0.986
   2.10      49       2405        0.980           0.964           0.959           0.988            0.987
   2.15      43       2411        0.982           0.968           0.962           0.990            0.989
   2.20      36       2418        0.985           0.972           0.964           0.992            0.992
   2.25      30       2424        0.988           0.976           0.967           0.994            0.995
   2.30      29       2425        0.988           0.979           0.969           0.995            0.995
   2.35      25       2429        0.990           0.981           0.969           0.996            0.997
   2.40      20       2434        0.992           0.984           0.977           0.997            0.997
   2.45      15       2439        0.994           0.986           0.982           0.998            0.998

   2.50      13       2441        0.995           0.988           0.984           0.998            0.998
   2.55       8       2446        0.997           0.989           0.990           0.999            0.999
   2.60       4       2450        0.998           0.991           0.995           0.999            0.999
   2.65       4       2450        0.998           0.992           0.995           0.999            0.999
   2.70       4       2450        0.998           0.993           0.995           0.999            0.999
   2.75       4       2450        0.998           0.994           0.995           0.999            0.999
   2.80       3       2451        0.999           0.995           0.997           1.000            0.999
   2.85       3       2451        0.999           0.996           0.997           1.000            0.999
   2.90       2       2452        0.999           0.996           0.997           1.000            0.999
   2.95       1       2453        1.000           0.997           0.998           1.000            0.999

   3.00       1       2453        1.000           0.997           0.998           1.000            0.999
 $$
 No of reflns. written out =  2454                                                                                             
 No of Es generated =  2454                                                                                                    

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_ecalc1.mtz 

 * Title:

 [No title given]

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 project
          crystal
          dataset
             76.7480   76.7480   76.7480   90.0000   90.0000   90.0000
             1.00000

 * Number of Columns = 11

 * Number of Reflections = 2454

 * Missing value set to NaN in input mtz file

 * Column Labels :

 H K L FP SIGFP R-free-flags F_ECALC E SIGE F2OR E2OR

 * Column Types :

 H H H F Q I F E Q J J

 * Associated datasets :

 0 0 0 1 1 1 1 1 1 1 1

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   76.7480   76.7480   76.7480   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00204    0.22715     (     22.157 -      2.098 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'I 4 3 2' (number     211)

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 ECALC:  **** NORMAL TERMINATION ****
Times: User:       0.4s System:    0.0s Elapsed:     0:01  
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 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: ACORN              version 6.0       : 26/09/06##
 ###############################################################
 User: phzwart  Run date: 22/11/2006 Run time: 15:21:16 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.

<!--SUMMARY_END--></FONT></B>
 Data line--- title [No title given]
          TITLE OF MTZ FILE REPLACED BY:
               [No title given]                                                                

 Data line--- labin  FP=FP SIGFP=SIGFP E=E
            3 column labels have been assigned.
          NOTE: missing number analysis only performed for these columns!!

 Data line--- labout  PHIOUT=PHIOUT WTOUT=WTOUT
 Comment line--- #General ACORN keywords
 Data line--- GRID 0.3
 Comment line--- #Select Reflection Data
 Comment line--- #Select Model Parameters
 Data line--- RATM 50000 20
 Comment line--- #ACORN-MR keywords
 Comment line--- #ACORN-PHASE keywords
 Data line--- NTRY 1
 Data line--- NCSER     0
 Data line--- NCDDM     500
 Data line--- EXTEND 100 1.0
 Data line--- END



 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_ecalc1.mtz 

 * Title:

 [No title given]

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 project
          crystal
          dataset
             76.7480   76.7480   76.7480   90.0000   90.0000   90.0000
             1.00000

 * Number of Columns = 11

 * Number of Reflections = 2454

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :

 From ECALC 22/11/2006 15:20:58                                                  
 Date 2006-11-22 Time 15:15:03 PST -0800                                         
 > program: iotbx.reflection_file_converter                                      
 > input file name: BWS11-I432-1t360.sca                                         
 > input directory: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data     
 > input labels: i_obs,sigma                                                     
 > R-free flags generated by iotbx.reflection_file_converter:                    
 >   Date 2006-11-22 Time 15:15:03 PST -0800                                     
 >   fraction: 0.1                                                               
 >   max_free: 2000                                                              
 >   size of work set: 2208                                                      
 >   size of free set: 246                                                       
 > output file name: betty.mtz                                                   
 > output directory: /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data    

 * Column Labels :

 H K L FP SIGFP R-free-flags F_ECALC E SIGE F2OR E2OR

 * Column Types :

 H H H F Q I F E Q J J

 * Associated datasets :

 0 0 0 1 1 1 1 1 1 1 1

 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

   76.7480   76.7480   76.7480   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00204    0.22715     (     22.157 -      2.098 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'I 4 3 2' (number     211)

From ccp4_lrassn: expected type F does not match file type E for column E

 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /net/rosie/scratch1/phzwart/phenix//phenix-1.25b/ext_ref_files/solve/syminfo.lib


 Number of alternate origins for spacegroup:   I 4 3 2  is: 2 

 Norigin     Ox      Oy      Oz

       1  0.0000  0.0000  0.0000
       2  0.5000  0.5000  0.5000

  ******   CENTRIC ZONES  ****** 

  CENTRIC Zone   1
  Reflections of type  0kl 

  CENTRIC Zone   2
  Reflections of type  h0l 

  CENTRIC Zone   3
  Reflections of type  hk0 

  CENTRIC Zone   4
  Reflections of type  hhl 

  CENTRIC Zone   5
  Reflections of type  hkh 

  CENTRIC Zone   6
  Reflections of type  hkk 

  CENTRIC Zone   7
  Reflections of type  h -hl 

  CENTRIC Zone   8
  Reflections of type  hk -h 

  CENTRIC Zone   9
  Reflections of type  hk -k 


FORMATTED      OLD     file opened on unit  45
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
Logical name: ATOMSF, Filename: /net/rosie/scratch1/phzwart/ccp4/ccp4-6.0.2/lib/data/atomsf.lib
<!--SUMMARY_END--></FONT></B>


 NUMFO =        2454 LIMBUF =    17711200 LPAR =           0 NURO =           0
 LPART =           0  LBUFT =           0


 The resolution range of observed reflections is from   22.16 to    2.10 A.

 The resolution range of extended reflections is from   22.16 to    2.10 A.

 Data line--- labout  PHIOUT=PHIOUT WTOUT=WTOUT

 The total number of reflections                       =     2454

 The Strong reflections with E from   0.627 to   3.244 =     1522
 The medium reflections with E from   0.100 to   0.627 =      875
 The  weak  reflections with E from   0.000 to   0.100 =       57

 The number of reflections used for FOM =     875

 Volume =  452065.31 F000 =   91664.70 E000 =     114.90

 Random single atom searching using     20.00 % reflections before RESORT.

 The total number of sets =      50000

                     XF        YF        ZF        CC    NREF    NSET     ORDER
 INITIAL RATM   0.02672   0.00663   0.00872   0.14331    2454       1       249
 INITIAL RATM   0.01044   0.03312   0.01284   0.13443    2454       2      2539
 INITIAL RATM   0.44483   0.02925   0.03976   0.12290    2454       3      3177
 INITIAL RATM   0.06157   0.08051   0.05248   0.11904    2454       4       439
 INITIAL RATM   0.08009   0.06170   0.05249   0.11883    2454       5       441
 INITIAL RATM   0.44455   0.05737   0.08157   0.11739    2454       6      3011
 INITIAL RATM   0.00533   0.02858   0.03993   0.11597    2454       7       377
 INITIAL RATM   0.03085   0.00927   0.04240   0.11411    2454       8       891
 INITIAL RATM   0.41690   0.05899   0.05326   0.11331    2454       9      1600
 INITIAL RATM   0.41695   0.05265   0.05988   0.11326    2454      10       984
 INITIAL RATM   0.39048   0.03381   0.08754   0.11177    2454      11      1537
 INITIAL RATM   0.49001   0.03572   0.01111   0.11093    2454      12      1363
 INITIAL RATM   0.48953   0.01100   0.03611   0.11081    2454      13      3854
 INITIAL RATM   0.38821   0.08493   0.03269   0.11018    2454      14      2152
 INITIAL RATM   0.02755   0.11188   0.04714   0.10995    2454      15      1824
 INITIAL RATM   0.02793   0.04692   0.11155   0.10966    2454      16      2359
 INITIAL RATM   0.05602   0.02930   0.03858   0.10864    2454      17       748
 INITIAL RATM   0.03897   0.02917   0.05585   0.10848    2454      18       499
 INITIAL RATM   0.08417   0.05709   0.07514   0.10840    2454      19       730
 INITIAL RATM   0.05670   0.08436   0.07518   0.10814    2454      20        75
 INITIAL RATM   0.41392   0.05873   0.11070   0.10697    2454      21       214
 INITIAL RATM   0.41424   0.11126   0.05860   0.10694    2454      22       626
 INITIAL RATM   0.41347   0.22347   0.11300   0.10625    2454      23      2415
 INITIAL RATM   0.32651   0.15218   0.03864   0.10470    2454      24      3134
 INITIAL RATM   0.19842   0.24812   0.11073   0.10434    2454      25      1321
 INITIAL RATM   0.24821   0.19855   0.11071   0.10431    2454      26      1482
 INITIAL RATM   0.06817   0.04777   0.01021   0.10409    2454      27      1148
 INITIAL RATM   0.04840   0.06858   0.00999   0.10405    2454      28       800
 INITIAL RATM   0.02908   0.02955   0.04274   0.10399    2454      29      3503
 INITIAL RATM   0.00759   0.04933   0.02939   0.10363    2454      30       278
 INITIAL RATM   0.04942   0.00737   0.02904   0.10347    2454      31      3826
 INITIAL RATM   0.44303   0.03960   0.07922   0.10158    2454      32      1153
 INITIAL RATM   0.44363   0.07875   0.03955   0.10155    2454      33      1613
 INITIAL RATM   0.38348   0.19221   0.08550   0.10133    2454      34       996
 INITIAL RATM   0.44303   0.19386   0.08563   0.10022    2454      35       567
 INITIAL RATM   0.03876   0.01480   0.03296   0.09979    2454      36      2791
 INITIAL RATM   0.38887   0.22506   0.08859   0.09933    2454      37      1558
 INITIAL RATM   0.03974   0.08098   0.02619   0.09922    2454      38      1891
 INITIAL RATM   0.04008   0.02679   0.08034   0.09911    2454      39       487
 INITIAL RATM   0.36553   0.24104   0.11286   0.09901    2454      40       390
 INITIAL RATM   0.41500   0.19092   0.11302   0.09872    2454      41      1481
 INITIAL RATM   0.39303   0.08363   0.05714   0.09715    2454      42      3267
 INITIAL RATM   0.39235   0.05740   0.08394   0.09708    2454      43      1916
 INITIAL RATM   0.40026   0.24174   0.12208   0.09628    2454      44       235
 INITIAL RATM   0.06039   0.10987   0.04941   0.09593    2454      45        59
 INITIAL RATM   0.49512   0.02828   0.03354   0.09588    2454      46      2314
 INITIAL RATM   0.10986   0.06002   0.04931   0.09577    2454      47        44
 INITIAL RATM   0.49506   0.03390   0.02781   0.09576    2454      48      3137
 INITIAL RATM   0.38741   0.22377   0.09835   0.09537    2454      49      3950
 INITIAL RATM   0.03612   0.08825   0.02884   0.09505    2454      50      2720
 INITIAL RATM   0.41706   0.11328   0.03283   0.09387    2454      51       854
 INITIAL RATM   0.36174   0.16414   0.05718   0.09329    2454      52      1759
 INITIAL RATM   0.49443   0.05203   0.03094   0.09325    2454      53       236
 INITIAL RATM   0.11257   0.24548   0.08462   0.09279    2454      54       396
 INITIAL RATM   0.10993   0.08247   0.03801   0.09272    2454      55      2889
 INITIAL RATM   0.24546   0.11226   0.08469   0.09264    2454      56       913
 INITIAL RATM   0.03830   0.08273   0.10925   0.09256    2454      57      2051
 INITIAL RATM   0.22475   0.08880   0.11357   0.09222    2454      58      1475
 INITIAL RATM   0.22460   0.11416   0.08885   0.09216    2454      59       412
 INITIAL RATM   0.44043   0.15353   0.09366   0.09207    2454      60       476
 INITIAL RATM   0.44391   0.24798   0.10889   0.09084    2454      61       856
 INITIAL RATM   0.44252   0.08597   0.07352   0.09030    2454      62      3219
 INITIAL RATM   0.20339   0.12806   0.05070   0.09020    2454      63      1995
 INITIAL RATM   0.33158   0.14042   0.02989   0.09007    2454      64       962
 INITIAL RATM   0.27576   0.11161   0.02870   0.08943    2454      65      3999
 INITIAL RATM   0.27536   0.02849   0.11119   0.08934    2454      66      2850
 INITIAL RATM   0.40735   0.21932   0.08626   0.08850    2454      67      2488
 INITIAL RATM   0.15192   0.09418   0.00854   0.08753    2454      68      1838
 INITIAL RATM   0.09379   0.15136   0.00887   0.08727    2454      69      1552
 INITIAL RATM   0.49063   0.04154   0.03096   0.08691    2454      70       294
 INITIAL RATM   0.12285   0.09382   0.03718   0.08677    2454      71      3233
 INITIAL RATM   0.12227   0.03771   0.09365   0.08675    2454      72      3317
 INITIAL RATM   0.30476   0.16927   0.04824   0.08593    2454      73      1920
 INITIAL RATM   0.05718   0.04744   0.03109   0.08558    2454      74      2564
 INITIAL RATM   0.07271   0.01058   0.08623   0.08477    2454      75      3772
 INITIAL RATM   0.15052   0.14839   0.03739   0.08474    2454      76      3986
 INITIAL RATM   0.07205   0.08646   0.01097   0.08454    2454      77      2549
 INITIAL RATM   0.20777   0.07785   0.05588   0.08437    2454      78       304
 INITIAL RATM   0.13851   0.04697   0.05881   0.08422    2454      79      2936
 INITIAL RATM   0.42138   0.08731   0.05658   0.08361    2454      80      1669
 INITIAL RATM   0.42127   0.05654   0.08750   0.08336    2454      81      2610
 INITIAL RATM   0.24790   0.05420   0.10812   0.08289    2454      82        76
 INITIAL RATM   0.24839   0.10769   0.05425   0.08284    2454      83       482
 INITIAL RATM   0.24539   0.19767   0.10633   0.08007    2454      84      2032
 INITIAL RATM   0.43299   0.08331   0.05243   0.07999    2454      85      2489
 INITIAL RATM   0.44381   0.15131   0.03901   0.07978    2454      86      2960
 INITIAL RATM   0.05855   0.03245   0.04940   0.07951    2454      87      2563
 INITIAL RATM   0.46061   0.05598   0.08074   0.07934    2454      88       410
 INITIAL RATM   0.05383   0.11216   0.08807   0.07873    2454      89      1036
 INITIAL RATM   0.02869   0.20392   0.04429   0.07864    2454      90      2944
 INITIAL RATM   0.47157   0.00819   0.10418   0.07858    2454      91      2677
 INITIAL RATM   0.38894   0.24774   0.08652   0.07858    2454      92      3166
 INITIAL RATM   0.28356   0.18665   0.10807   0.07849    2454      93       454
 INITIAL RATM   0.41401   0.06226   0.04782   0.07848    2454      94      2053
 INITIAL RATM   0.33369   0.04352   0.02939   0.07831    2454      95        86
 INITIAL RATM   0.13491   0.15012   0.12351   0.07829    2454      96      1907
 INITIAL RATM   0.39449   0.02875   0.08471   0.07827    2454      97      2902
 INITIAL RATM   0.40767   0.11345   0.08649   0.07814    2454      98       726
 INITIAL RATM   0.41610   0.03835   0.11302   0.07803    2454      99      1129
 INITIAL RATM   0.06145   0.00617   0.08239   0.07799    2454     100      1079
 INITIAL RATM   0.36245   0.06831   0.05331   0.07779    2454     101      2587
 INITIAL RATM   0.04137   0.14811   0.03216   0.07773    2454     102      1435
 INITIAL RATM   0.41448   0.24210   0.11200   0.07768    2454     103      1929
 INITIAL RATM   0.46220   0.18371   0.07197   0.07749    2454     104      2593
 INITIAL RATM   0.05122   0.21231   0.06952   0.07746    2454     105      2030
 INITIAL RATM   0.33161   0.11178   0.09176   0.07725    2454     106      3766
 INITIAL RATM   0.04863   0.13785   0.05534   0.07721    2454     107      2392
 INITIAL RATM   0.31926   0.21542   0.06884   0.07707    2454     108      1674
 INITIAL RATM   0.43934   0.10974   0.08077   0.07695    2454     109      2799
 INITIAL RATM   0.17405   0.14956   0.01236   0.07690    2454     110      1398
 INITIAL RATM   0.37085   0.09908   0.00897   0.07658    2454     111       707
 INITIAL RATM   0.43852   0.08106   0.11119   0.07646    2454     112      2603
 INITIAL RATM   0.03331   0.14744   0.04042   0.07634    2454     113      3478
 INITIAL RATM   0.02544   0.05374   0.03888   0.07626    2454     114       273
 INITIAL RATM   0.38321   0.09744   0.03781   0.07625    2454     115      1866
 INITIAL RATM   0.37927   0.03507   0.09865   0.07618    2454     116      2964
 INITIAL RATM   0.41191   0.05512   0.10581   0.07599    2454     117      1093
 INITIAL RATM   0.45064   0.18075   0.07328   0.07594    2454     118      2764
 INITIAL RATM   0.46422   0.08826   0.05599   0.07592    2454     119      3978
 INITIAL RATM   0.21951   0.05789   0.11024   0.07588    2454     120      1777
 INITIAL RATM   0.38391   0.08504   0.10096   0.07581    2454     121      3973
 INITIAL RATM   0.40868   0.06018   0.10943   0.07578    2454     122       299
 INITIAL RATM   0.41610   0.06496   0.11457   0.07550    2454     123      1263
 INITIAL RATM   0.39520   0.11392   0.02852   0.07513    2454     124      3425
 INITIAL RATM   0.01093   0.08092   0.05540   0.07510    2454     125      2666
 INITIAL RATM   0.41793   0.05367   0.10787   0.07501    2454     126      3181
 INITIAL RATM   0.02814   0.11162   0.08115   0.07497    2454     127      3729
 INITIAL RATM   0.44751   0.13818   0.10318   0.07494    2454     128      2044
 INITIAL RATM   0.08838   0.02895   0.11224   0.07475    2454     129      1770
 INITIAL RATM   0.08211   0.10954   0.04215   0.07461    2454     130       892
 INITIAL RATM   0.41492   0.06770   0.10761   0.07460    2454     131      2126
 INITIAL RATM   0.09010   0.02980   0.07719   0.07439    2454     132       218
 INITIAL RATM   0.44385   0.08980   0.11247   0.07419    2454     133      2754
 INITIAL RATM   0.11264   0.08476   0.04261   0.07400    2454     134      3033
 INITIAL RATM   0.40963   0.22085   0.05324   0.07396    2454     135      2966
 INITIAL RATM   0.08276   0.10986   0.02900   0.07392    2454     136      3511
 INITIAL RATM   0.07729   0.21026   0.05298   0.07387    2454     137      1210
 INITIAL RATM   0.00964   0.11132   0.08350   0.07368    2454     138      1074
 INITIAL RATM   0.05508   0.13439   0.11101   0.07335    2454     139       143
 INITIAL RATM   0.38503   0.04624   0.02879   0.07333    2454     140      1241
 INITIAL RATM   0.08381   0.00617   0.06354   0.07318    2454     141      1619
 INITIAL RATM   0.44219   0.13610   0.03979   0.07314    2454     142      2418
 INITIAL RATM   0.21951   0.08894   0.11204   0.07300    2454     143      3090
 INITIAL RATM   0.46746   0.12755   0.05495   0.07295    2454     144      3918
 INITIAL RATM   0.13336   0.20201   0.08021   0.07293    2454     145       315
 INITIAL RATM   0.27274   0.11199   0.05861   0.07284    2454     146      1025
 INITIAL RATM   0.29884   0.24965   0.11269   0.07272    2454     147      3150
 INITIAL RATM   0.19290   0.08518   0.10796   0.07265    2454     148      2238
 INITIAL RATM   0.00390   0.16668   0.03222   0.07265    2454     149      3866
 INITIAL RATM   0.45618   0.18072   0.06966   0.07262    2454     150      1872
 INITIAL RATM   0.04961   0.20596   0.07081   0.07242    2454     151      2451
 INITIAL RATM   0.09512   0.13040   0.05914   0.07232    2454     152       332
 INITIAL RATM   0.03566   0.09096   0.11387   0.07209    2454     153      3604
 INITIAL RATM   0.02812   0.04287   0.01465   0.07195    2454     154      3873
 INITIAL RATM   0.38707   0.02840   0.07982   0.07187    2454     155       775
 INITIAL RATM   0.12888   0.10500   0.05625   0.07186    2454     156      1137
 INITIAL RATM   0.49466   0.13771   0.03171   0.07182    2454     157      1697
 INITIAL RATM   0.48792   0.03182   0.08456   0.07180    2454     158      2908
 INITIAL RATM   0.38556   0.02987   0.04812   0.07178    2454     159      1317
 INITIAL RATM   0.08947   0.08048   0.03079   0.07167    2454     160       220
 INITIAL RATM   0.11206   0.13381   0.01066   0.07157    2454     161      2529
 INITIAL RATM   0.28587   0.17837   0.10730   0.07154    2454     162       981
 INITIAL RATM   0.26562   0.24982   0.00939   0.07139    2454     163      3572
 INITIAL RATM   0.38707   0.03727   0.08034   0.07137    2454     164      3998
 INITIAL RATM   0.24749   0.18928   0.10993   0.07113    2454     165      3531
 INITIAL RATM   0.40407   0.08117   0.11124   0.07102    2454     166      1511
 INITIAL RATM   0.34395   0.03032   0.11597   0.07090    2454     167      3159
 INITIAL RATM   0.02753   0.04757   0.10512   0.07089    2454     168      3468
 INITIAL RATM   0.10823   0.08812   0.03901   0.07082    2454     169       553
 INITIAL RATM   0.44545   0.02296   0.04442   0.07079    2454     170      3754
 INITIAL RATM   0.33143   0.03242   0.04357   0.07078    2454     171      1368
 INITIAL RATM   0.38083   0.02531   0.08189   0.07065    2454     172       797
 INITIAL RATM   0.08500   0.06108   0.07384   0.07058    2454     173       128
 INITIAL RATM   0.48942   0.03256   0.05389   0.07057    2454     174      1571
 INITIAL RATM   0.40420   0.21317   0.08546   0.07052    2454     175      1876
 INITIAL RATM   0.05947   0.08225   0.11177   0.07052    2454     176       633
 INITIAL RATM   0.11005   0.03026   0.09211   0.07044    2454     177      1522
 INITIAL RATM   0.33514   0.02816   0.10825   0.07028    2454     178      3770
 INITIAL RATM   0.01136   0.08778   0.10953   0.07025    2454     179      2985
 INITIAL RATM   0.36519   0.05803   0.10614   0.07010    2454     180        51
 INITIAL RATM   0.44852   0.04056   0.12354   0.07010    2454     181       782
 INITIAL RATM   0.38681   0.08093   0.01023   0.07008    2454     182       291
 INITIAL RATM   0.43735   0.13924   0.04495   0.07001    2454     183       511
 INITIAL RATM   0.22209   0.09022   0.05946   0.06995    2454     184      2922
 INITIAL RATM   0.49286   0.03205   0.04615   0.06983    2454     185       561
 INITIAL RATM   0.21166   0.07729   0.05277   0.06977    2454     186      1888
 INITIAL RATM   0.13679   0.16380   0.00778   0.06975    2454     187      2042
 INITIAL RATM   0.44035   0.08308   0.10525   0.06975    2454     188      3510
 INITIAL RATM   0.02566   0.08933   0.03656   0.06966    2454     189      2400
 INITIAL RATM   0.27894   0.19877   0.10937   0.06965    2454     190      2288
 INITIAL RATM   0.38271   0.02569   0.09040   0.06956    2454     191      1785
 INITIAL RATM   0.13559   0.08006   0.05830   0.06952    2454     192       277
 INITIAL RATM   0.35858   0.05309   0.00641   0.06948    2454     193      3236
 INITIAL RATM   0.13532   0.05719   0.10934   0.06940    2454     194       316
 INITIAL RATM   0.01342   0.17639   0.04174   0.06936    2454     195       545
 INITIAL RATM   0.28875   0.07225   0.01064   0.06930    2454     196      2416
 INITIAL RATM   0.00808   0.07008   0.03479   0.06920    2454     197      3405
 INITIAL RATM   0.43703   0.13576   0.08258   0.06917    2454     198      1024
 INITIAL RATM   0.11097   0.05566   0.09056   0.06916    2454     199       241
 INITIAL RATM   0.20732   0.15219   0.00535   0.06915    2454     200      1119

             XF        YF        ZF    OC  BFAC  ZJ   MESG NSET NCYC
 Atom   0.02672   0.00663   0.00872  1.00  0.00   8   RATM    1    0

                                   N       <Eo>      <Ec>    R-Factor     CC   MESG NSET NTRY NCYC
 R-factor & Corr for strong E     1522      1.12      0.91   0.48516   0.11358 RATM    1    0    0
 R-factor & Corr for medium E      875      0.40      0.81   0.60110  -0.08058 RATM    1    0    0
 R-factor & Corr for weak   E       57      0.07      0.87   0.58211  -0.12224 RATM    1    0    0

 Value D =     0.977690 INIT    1    0    0

 ROmax =  86.8098 Cut top ratio =  0.10000 Cut top at     8.68*SIGRO DDM0    1    1    1

 The phase shift =   23.1272    1522 DDM0    1    1    1

                                   N       <Eo>      <Ec>    R-Factor     CC   MESG NSET NTRY NCYC
 R-factor & Corr for strong E     1522      1.12      0.94   0.49090   0.60699 DDM0    1    1    1
 R-factor & Corr for medium E      875      0.40      0.31   0.70745  -0.03430 DDM0    1    1    1
 R-factor & Corr for weak   E       57      0.07      0.37   0.75483   0.19626 DDM0    1    1    1

 Value D =     0.959748 DDM0    1    1    1

 The phase shift =    0.4797    1522 DDM0    1    1   56

                                   N       <Eo>      <Ec>    R-Factor     CC   MESG NSET NTRY NCYC
 R-factor & Corr for strong E     1522      1.12      1.02   0.39502   0.58700 DDM0    1    1   56
 R-factor & Corr for medium E      875      0.40      0.34   0.55632  -0.00004 DDM0    1    1   56
 R-factor & Corr for weak   E       57      0.07      0.38   0.64030   0.22368 DDM0    1    1   56

 Value D =     0.555064 DDM0    1    1   56

             XF        YF        ZF    OC  BFAC  ZJ   MESG NSET NCYC
 Atom   0.01044   0.03312   0.01284  1.00  0.00   8   RATM    2    0

                                   N       <Eo>      <Ec>    R-Factor     CC   MESG NSET NTRY NCYC
 R-factor & Corr for strong E     1522      1.12      0.88   0.54914   0.11898 RATM    2    0    0
 R-factor & Corr for medium E      875      0.40      0.81   0.60451   0.03759 RATM    2    0    0
 R-factor & Corr for weak   E       57      0.07      0.73   0.65432  -0.07325 RATM    2    0    0

 Value D =     0.870648 INIT    2    0    0

 ROmax =  42.1214 Cut top ratio =  0.10000 Cut top at     4.21*SIGRO DDM0    2    1    1

 The phase shift =   35.3279    1522 DDM0    2    1    1

                                   N       <Eo>      <Ec>    R-Factor     CC   MESG NSET NTRY NCYC
 R-factor & Corr for strong E     1522      1.12      0.92   0.52288   0.58965 DDM0    2    1    1
 R-factor & Corr for medium E      875      0.40      0.31   0.67104   0.01630 DDM0    2    1    1
 R-factor & Corr for weak   E       57      0.07      0.39   0.73404   0.05389 DDM0    2    1    1

 Value D =     0.831779 DDM0    2    1    1
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
The program run with command: acorn HKLIN "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_ecalc1.mtz"  HKLOUT "/net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_acorn1.mtz" 
has failed with error message
child killed: kill signal
***************************************************************************


#CCP4I TERMINATION STATUS 0 "child killed: kill signal"
#CCP4I TERMINATION TIME 22 Nov 2006  15:48:11
#CCP4I MESSAGE Task failed