#CCP4I VERSION CCP4Interface 1.4.4.2
#CCP4I SCRIPT LOG molrep
#CCP4I DATE 30 Nov 2006  10:00:53
#CCP4I USER phzwart
#CCP4I PROJECT betty
#CCP4I JOB_ID 14
#CCP4I SCRATCH /tmp/phzwart
#CCP4I HOSTNAME rosie.lbl.gov
#CCP4I PID 12176

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 ### CCP4 6.0: MOLREP(ccp4)9.4.09  version 6.0       : 05/10/06##
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 User: phzwart  Run date: 30/11/2006 Run time: 10:00:54 


 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.

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 $TEXT:Reference1: $$ comment $$ 
   MOLREP: an automated program for molecular replacement
   A.Vagin,A.Teplyakov.
   J. Appl. Cryst. (1997) 30, 1022-1025.

 $$
 $SUMMARY :Reference1:  $$ MOLREP: $$
 :TEXT:Reference1: $$

 Sol_------------------------------------------------
 Sol_                                               -
 Sol_   --- MOLREP --- /Vers 9.4.09; 02.10.2006/    -
 Sol_          Memory:   96 Mb  N_atom_max:  20000  -
 Sol_                                               -
 Sol_------------------------------------------------



 OPENED INPUT MTZ FILE 
 Logical Name: /net/cci-filer1/vol1/home/phzwart/Tom/denmod_for_twin_data/test/1ap9.mtz   Filename: /net/cci-filer1/vol1/home/phzwart/Tom/denmod_for_twin_data/test/1ap9.mtz 

  -----------------------------------
 --- MTZ file :/net/cci-filer1/vol1/home/phzwart/Tom/denmod_for_twin_data/test/1

   No  Label                       type

     1  H                               H
     2  K                               H
     3  L                               H
     4  F                               F
     5  SIGF                            Q
     6  FC                              F
     7  PHIC                            P
     8  2FOFCWT                         F
     9  PH2FOFCWT                       P
    10  FOFCWT                          F
    11  PHFOFCWT                        P
    12  FOM                             W
  -----------------------------------
 Data line--- LABIN F=F SIGF=SIGF

 OPENED INPUT MTZ FILE 
 Logical Name: /net/cci-filer1/vol1/home/phzwart/Tom/denmod_for_twin_data/test/1ap9.mtz   Filename: /net/cci-filer1/vol1/home/phzwart/Tom/denmod_for_twin_data/test/1ap9.mtz 

N,hkl,F,sig,stat :    5000     8    5   36         42.87           4.391     o
  -----------------------------
Number of reflections output :     8396

  Time:    10h  0m 54s
 Sol_ inMODEL_file :/net/cci-filer1/vol1/home/phzwart/Tom/denmod_for_twin_data/t
 Sol_ inSF_file_   :/tmp/phzwart/betty_14_molrep_molrep_mtz.cif

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

 --- read Fobs file ..---

  -- Model  --

 Sol_INFO: model was corrected (keyword SURF="Y")
 Sol_      model was shifted to the origin of coordinate system
 Sol_      shift vector   :  -17.02  -39.11   -6.03
 Sol_           /fract/   :  -0.641  -0.731  -0.058
 Sol_ Number of atoms:    1694
 Sol_ Natom_inside   :     215
 INFO: expected number of monomers :    1  Vmol:   66.1%

  -- Fobs  --
 -------------
  Fobs: resolution     :     19.91      2.30
  Completeness of Fobs :     0.836
  B_overall of Fobs    :    40.009
  Optical resolution   :     1.872
  Anisotropic distribution of Structure Factors:
  Ratio of Eigen values :  0.8784  0.8831  1.0000
 INFO:  Anisotropicy will not be used
 -------------
  Resolution will be used :     19.91      2.59
  Sigma_res,B_res :     0.923    13.448
  Compl,Boff,Rad_model,sig :     0.661   951.942    20.833     3.472
  Sim,sigma,Badd          :    0.350    0.591  -12.444
 -------------

 Sol_ Space group : P 63
 Sol_ No: 173 Sett:   1
 Sol_ Cell:  61.760  61.760 104.160   90.00   90.00  120.00

 Sol_--- Rotation function ---
 Sol_
  Radius of gyration          :   18.07
  WARNING: Radius of integration  >    33.97
 Sol_ Radius of integration   :   33.97
 Sol_ Resmin,Resmax           :   19.91    2.59
 --- rfcoef for model ---
 --- rfcoef for Fobs ---

  Number of RF peaks :      30
             theta    phi     chi    alpha    beta   gamma      Rf    Rf/sigma
 Sol_RF   1     0.70   17.84  179.81   17.74    1.41  162.06     89.28      4.69
 Sol_RF   2    44.30   58.94  172.18   53.49   88.34  115.61     69.06      3.63
 Sol_RF   3   110.83  119.59  112.91    1.38  102.33  302.20     66.23      3.48
 Sol_RF   4   111.05  119.54  114.76    0.24  103.64  301.16     66.05      3.47
 Sol_RF   5    39.06   52.03  179.81   51.91   78.12  127.84     65.95      3.47
 Sol_RF   6   127.06 -148.11  146.63   58.33   99.71  174.55     62.99      3.31
 Sol_RF   7    89.93  120.09  178.35   35.05  178.34  334.86     62.38      3.28
 Sol_RF   8   128.33 -152.16  138.32   59.39   94.30  183.70     61.22      3.22
 Sol_RF   9    90.89  149.89  118.83   58.38  118.81  298.60     58.23      3.06
 Sol_RF  10    86.78   90.24   94.55    3.71   94.35    3.24     57.95      3.05
 Sol_RF  11   115.29  123.52  106.43    3.78   92.79  296.74     57.57      3.03
 Sol_RF  12    86.26   89.44   82.22    2.69   82.00    3.82     57.52      3.02
 Sol_RF  13    50.11   51.82  179.26   51.24  100.21  127.60     56.66      2.98
 Sol_RF  14    90.56   94.11   81.57    3.62   81.57  355.41     55.43      2.91
 Sol_RF  15    90.95   97.80   95.84    6.75   95.82  351.16     54.02      2.84
 Sol_RF  16   105.45  173.93  118.75   59.70  112.08  251.83     53.97      2.84
 Sol_RF  17    36.92   56.61  170.24   50.51   73.54  117.30     53.15      2.79
 Sol_RF  18    35.09   57.49  168.78   50.64   69.79  115.67     52.93      2.78
 Sol_RF  19    81.19   60.35  179.23   57.84  162.37  117.13     52.92      2.78
 Sol_RF  20   117.08  138.44  133.09    2.07  109.54  265.19     51.70      2.72
 Sol_RF  21    80.11   74.64  140.96   10.48  136.41   41.20     51.68      2.72
 Sol_RF  22   134.12 -161.08  136.22   48.91   83.54  191.08     51.66      2.71
 Sol_RF  23    88.29   91.54  171.27   22.87  170.62   19.80     51.41      2.70
 Sol_RF  24   105.64  171.15  123.02   54.74  115.63  252.43     51.36      2.70
 Sol_RF  25    89.32   91.50  172.69   11.99  172.56    8.99     51.14      2.69
 Sol_RF  26   110.11  178.58  119.40   58.10  108.34  240.94     50.76      2.67
 Sol_RF  27    79.36   74.12  140.11   11.10  134.99   42.86     50.24      2.64
 Sol_RF  28    81.93   30.54  172.25    4.79  162.11  123.71     50.11      2.63
 Sol_RF  29    87.40   91.58  171.71   33.60  170.21   30.44     49.69      2.61
 Sol_RF  30   135.96 -149.50  148.61   51.86   84.02  170.85     49.44      2.60
  Final number of peaks :      30
 INFO:    Relations between peaks see in molrep.doc
  NCS_model (from Model Self rotation Function):     1
  Program will use NCS =:     1
  Time:    10h  2m 21s Elapsed:     0h  1m 27s
 Sol_
 Sol_--- Translation function ---
 Sol_ Resmin,Resmax           :   19.91    2.59
 Sol_ NCS model               :    1

  Time_elapsed:     0h  1m 29s Remained:     0h  0m 58s
 Sol_ RF TF   Tf/sig  TFcntrst  PKind PKmax  PKmin   Rfac Scor Scor_max Cntrst
 Sol___1__1   5.616     18.518   1.00  1.00  -8.00  0.487  0.617  0.617   0.00
 Sol___2__2  0.2040      0.000   1.00  0.27  -9.37  0.632  0.092  0.617   0.00
 Sol___3_14  0.6830E-01  2.091   1.00  0.49  -5.15  0.624  0.164  0.617  25.42
 Sol___4_12  0.2061      2.344   1.00  0.55  -4.69  0.621  0.193  0.617  17.95
 Sol___5__0   ---- all values of Packing Function =< 0 -----
 Sol___6__0   ---- all values of Packing Function =< 0 -----
 Sol___7__6   3.787      9.794   1.00  1.00  -5.99  0.511  0.560  0.617   1.22
 Sol___8__1  0.5130      0.000   1.00  0.40  -7.91  0.645  0.117  0.617   1.20
 Sol___9__1   1.069      1.982   1.00  0.77  -6.84  0.626  0.271  0.617   1.79
 Sol__10__4  0.1151      2.647   1.00  0.23  -8.64  0.632  0.074  0.617   1.72
 Sol__11__1  0.6068      2.180   1.00  0.45  -7.58  0.637  0.150  0.617   1.68
 Sol__12__1  0.6917E-02  0.000   1.00  0.15  -9.72  0.649  0.044  0.617   1.67
 Sol__13__0   ---- all values of Packing Function =< 0 -----
 Sol__14__0   ---- all values of Packing Function =< 0 -----
 Sol__15__3  0.4683E-01  0.000   1.00  0.17  -9.35  0.655  0.045  0.617   1.63
 Sol__16__4  0.9507      2.594   1.00  0.87  -9.01  0.618  0.331  0.617   1.82
 Sol__17__3  0.3139E-03  0.000   1.00  0.03  -8.35  0.627  0.012  0.617   1.78
 Sol__18__1  0.1342      0.000   1.00  0.17  -8.34  0.629  0.056  0.617   1.79
 Sol__19__2   4.399      2.352   1.00  1.00  -6.72  0.581  0.457  0.617   1.74
 Sol__20__8  0.8022      2.715   1.00  0.80  -6.32  0.629  0.278  0.617   1.88
 Sol__21__2   3.129      1.871   1.00  1.00  -5.93  0.600  0.403  0.617   1.91
 Sol__22__3  0.1707E-01  1.351   1.00  0.19  -9.10  0.628  0.067  0.617   1.88
 Sol__23_15   2.291      1.451   1.00  1.00  -8.67  0.584  0.453  0.617   1.65
 Sol__24__1   2.231      2.138   1.00  0.99  -8.57  0.612  0.378  0.617   1.63
 Sol__25__7   3.071      2.052   1.00  1.00  -9.10  0.574  0.469  0.617   1.63
 Sol__26__7  0.4383      1.775   1.00  0.85  -8.55  0.622  0.298  0.617   1.74
 Sol__27__6   2.534      2.815   1.00  1.00  -5.94  0.592  0.413  0.617   1.73
 Sol__28__2   4.258      2.216   1.00  1.00  -4.40  0.577  0.459  0.617   1.73
 Sol__29__2   3.147      1.926   1.00  1.00  -8.36  0.579  0.465  0.617   1.71
 Sol__30__1  0.1100E-01  0.000   1.00  0.01 -10.73  0.655  0.002  0.617   1.70

  --- Summary ---

 S_ RF TF       theta    phi     chi    tx     ty     tz    TFcnt  Rfac   Scor

 S___1__1   1    0.70   17.84  179.81  0.360  0.268  0.000  18.52  0.487  0.617
 S___7__6   2   89.93  120.09  178.35  0.358  0.092  0.000   9.79  0.511  0.560
 S__25__7   3   89.32   91.50  172.69  0.116  0.750  0.000   2.05  0.574  0.469
 S__29__2   4   87.40   91.58  171.71  0.992  0.558  0.000   1.93  0.579  0.465
 S__28__2   5   81.93   30.54  172.25  0.773  0.679  0.000   2.22  0.577  0.459
 S__19__2   6   81.19   60.35  179.23  0.094  0.781  0.000   2.35  0.581  0.457
 S__23_15   7   88.29   91.54  171.27  0.753  0.099  0.000   1.45  0.584  0.453
 S__27__6   8   79.36   74.12  140.11  0.389  0.945  0.000   2.82  0.592  0.413
 S__21__2   9   80.11   74.64  140.96  0.323  0.378  0.000   1.87  0.600  0.403
 S__24__1  10  105.64  171.15  123.02  0.807  0.087  0.000   2.14  0.612  0.378
 S__16__4  11  105.45  173.93  118.75  0.364  0.992  0.000   2.59  0.618  0.331
 S__26__7  12  110.11  178.58  119.40  0.268  0.941  0.000   1.78  0.622  0.298
 S__20__8  13  117.08  138.44  133.09  0.115  0.301  0.000   2.72  0.629  0.278
 S___9__1  14   90.89  149.89  118.83  0.708  0.052  0.000   1.98  0.626  0.271
 S___4_12  15  111.05  119.54  114.76  0.381  0.365  0.000   2.34  0.621  0.193
 S___3_14  16  110.83  119.59  112.91  0.968  0.260  0.000   2.09  0.624  0.164
 S__11__1  17  115.29  123.52  106.43  0.626  0.973  0.000   2.18  0.637  0.150
 S___8__1  18  128.33 -152.16  138.32  0.727  0.080  0.000   0.00  0.645  0.117
 S___2__2  19   44.30   58.94  172.18  0.969  0.325  0.000   0.00  0.632  0.092
 S__10__4  20   86.78   90.24   94.55  0.334  0.340  0.000   2.65  0.632  0.074
 S__22__3  21  134.12 -161.08  136.22  0.086  0.744  0.000   1.35  0.628  0.067
 S__18__1  22   35.09   57.49  168.78  0.684  0.716  0.000   0.00  0.629  0.056
 S__15__3  23   90.95   97.80   95.84  0.367  0.339  0.000   0.00  0.655  0.045
 S__12__1  24   86.26   89.44   82.22  0.038  0.304  0.000   0.00  0.649  0.044
 S__17__3  25   36.92   56.61  170.24  0.683  0.712  0.000   0.00  0.627  0.012
 S__30__1  26  135.96 -149.50  148.61  0.367  0.017  0.000   0.00  0.655  0.002
 S___5__0  27   39.06   52.03  179.81  0.000  0.000  0.000  -2.00  0.000 -2.000
 S__13__0  28   50.11   51.82  179.26  0.000  0.000  0.000  -2.00  0.000 -2.000
 S___6__0  29  127.06 -148.11  146.63  0.000  0.000  0.000  -2.00  0.000 -2.000
 S__14__0  30   90.56   94.11   81.57  0.000  0.000  0.000  -2.00  0.000 -2.000

 Contrast =     1.70

 After stick correction:
  Move closer to origin
  I_sym_operator    :    1
  new position(frac):   0.360   0.268   0.000

 Sol_
 S_ Nmon RF TF   theta    phi    chi     tx     ty     tz    TFcnt   Rfac  Scor
 S__ 1   1   1    0.70   17.84  179.81  0.360  0.268  0.000  18.52  0.487  0.617
 --- convert "molrep.crd" to "molrep.pdb" ---
  Time:    10h  3m 17s  Elapsed:     0h  2m 23s
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 MOLREP(ccp4)9.4.09:  Normal termination
Times: User:     141.5s System:    1.4s Elapsed:     2:23  
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#CCP4I TERMINATION STATUS 1 
#CCP4I TERMINATION TIME 30 Nov 2006  10:03:17
#CCP4I TERMINATION OUTPUT_FILES  /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_14_molrep.doc betty /net/cci-filer1/vol1/home/phzwart/Banu/Betty/latest_data/acorn/betty_14_rf.molrep_rf betty
#CCP4I MESSAGE Task completed successfully