#CCP4I VERSION CCP4Interface 1.4.4.2
#CCP4I SCRIPT LOG map_correl
#CCP4I DATE 07 Dec 2006  10:47:36
#CCP4I USER phzwart
#CCP4I PROJECT betty
#CCP4I JOB_ID 17
#CCP4I SCRATCH /tmp/phzwart
#CCP4I HOSTNAME rosie.lbl.gov
#CCP4I PID 32210

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 ###############################################################
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 ### CCP4 6.0: FFTBIG             version 6.0       : 06/09/05##
 ###############################################################
 User: phzwart  Run date:  7/12/2006 Run time: 10:47:36 


 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 Map Correlation map 1
 Data line--- labin F1=FP SIG1=SIGFP PHI=PHIM W=FOMM
 Data line--- end

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /net/cci-filer1/vol1/home/phzwart/Tom/denmod_for_twin_data/test/master_out_0.mtz 

 * Title:

 Resolve mtz file.

 * 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
             55.0300   73.1600   92.4900   90.0000  102.4800   90.0000
             1.00000

 * Number of Columns = 13

 * Number of Reflections = 24975

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :

 From resol,  6/12/06 22:24:40                                                   

 * Column Labels :

 H K L FP SIGFP PHIM FOMM HLAM HLBM HLCM HLDM FreeR_flag FC

 * Column Types :

 H H H F Q P W A A A A I F

 * Associated datasets :

 0 0 0 1 1 1 1 1 1 1 1 1 1

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

   55.0300   73.1600   92.4900   90.0000  102.4800   90.0000 

 *  Resolution Range :

    0.00012    0.15999     (     91.287 -      2.500 A )

 * Sort Order :

      0     0     0     0     0

 * Space group = 'P21' (number     4)

 Map cell is set to:   55.03   73.16   92.49   90.00  102.48   90.00

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

  FREE column NOT assigned


 Coefficients used for Fourier calculation:-
 *******************************************


 Fourier synthesis: W * ( k1 * F1) exp( i PHI)

    F1   =  FP  checked by SIG1 = SIGFP
    PHI  =  PHIM                          
    W    =  FOMM                          



 Resolution limits:     91.29     2.50
 Scale & B for F1 :    1.00000  0.00000

 *  F used = Scale * exp(- B * (sin theta/lambda)**2);  ** Scale and B applied to F BEFORE squaring for Patterson  **


 *** No reflections excluded ***




 Number of symmetry operations = 2 Space-group for FFT =   1  True space-group =   4 List terms gt     0

 Axis order in map: fast=Z,  medium= X,  slow(section)= Y


 ** The limits of the map have been set to those of
 the unit cell:

    Min X   Max X   Min Y   Max Y   Min Z   Max Z
    0.000   1.000   0.000   1.000   0.000   1.000

 (expressed in fractional coordinates and with x,y,z
  referring to the unpermutated axes.)


 Permutation of axes: (program=input)  x= X,  y= Y,  z= Z

 Before permutation :
           Maximum indices hkl ...................   22   29   37
           Sampling intervals on xyz .............   68   88  112
           Map limits in grid points on xyz ......    0   67       0   87       0  111

 Binary map will be written to stream   1

 Data is assumed to be unsorted
 After permutation :
           Maximum indices hkl ...................   22   29   37
           Sampling intervals on xyz .............   68   88  112
           Map limits in grid points on xyz ......    0   67       0   87       0  111






                              Fourier synthesis for space-group P1

  Buffer size =      682176



  ****  Largest F Value *** Reflection  -9  1 17        1673.88

                                         Mean F          214.98

      49950 Structure factors used out of 24975 on the input file

 Logical Name: MAPOUT   Filename: /tmp/phzwart/betty_17_4_tmp_map.tmp 

File name for output map file on unit   1 : /tmp/phzwart/betty_17_4_tmp_map.tmp
logical name MAPOUT

 F000 =    0.000E+00          V =    3.636E+05

 Section axis is Y

 Binary output has Z running fastest, X next
  Section Y =   0 minimum rho =        -0.8172 at X =   2 Z =  48 maximum rho =         2.5072 at X =  17 Z =  57
  Section Y =   1 minimum rho =        -1.0254 at X =   1 Z =  48 maximum rho =         2.3935 at X =  17 Z =  57
  Section Y =   2 minimum rho =        -0.9906 at X =   6 Z =  46 maximum rho =         1.7204 at X =  17 Z =  57
  Section Y =   3 minimum rho =        -1.0556 at X =  25 Z =  26 maximum rho =         1.4476 at X =   1 Z =  19
  Section Y =   4 minimum rho =        -0.9285 at X =  35 Z =  84 maximum rho =         1.4918 at X =  28 Z =  21
  Section Y =   5 minimum rho =        -0.9135 at X =  18 Z =   7 maximum rho =         1.3180 at X =  47 Z =  32
  Section Y =   6 minimum rho =        -0.9516 at X =  18 Z =   7 maximum rho =         1.5270 at X =  26 Z =  12
  Section Y =   7 minimum rho =        -0.8435 at X =  34 Z =  43 maximum rho =         2.2627 at X =  66 Z =   6
  Section Y =   8 minimum rho =        -0.9237 at X =  67 Z =  37 maximum rho =         2.2618 at X =  66 Z =   7
  Section Y =   9 minimum rho =        -1.0087 at X =   8 Z = 103 maximum rho =         1.7421 at X =  67 Z =   7
  Section Y =  10 minimum rho =        -1.0281 at X =  65 Z =   8 maximum rho =         2.1891 at X =  37 Z =  53
  Section Y =  11 minimum rho =        -1.0088 at X =  34 Z =  54 maximum rho =         2.5578 at X =  37 Z =  53
  Section Y =  12 minimum rho =        -0.8666 at X =  34 Z =  54 maximum rho =         1.6399 at X =  37 Z =  53
  Section Y =  13 minimum rho =        -0.9031 at X =  39 Z =  52 maximum rho =         1.3403 at X =   8 Z =  53
  Section Y =  14 minimum rho =        -0.9603 at X =  27 Z =  68 maximum rho =         1.2467 at X =   8 Z =  95
  Section Y =  15 minimum rho =        -0.7900 at X =  13 Z = 100 maximum rho =         1.2505 at X =   3 Z =  56
  Section Y =  16 minimum rho =        -0.7252 at X =  17 Z =  98 maximum rho =         1.2791 at X =  12 Z = 110
  Section Y =  17 minimum rho =        -0.8659 at X =  14 Z =  69 maximum rho =         1.3176 at X =  40 Z =  68
  Section Y =  18 minimum rho =        -0.9168 at X =  24 Z =  63 maximum rho =         1.1546 at X =   7 Z =  61
  Section Y =  19 minimum rho =        -0.7179 at X =  31 Z =  73 maximum rho =         1.1656 at X =  25 Z =  55
  Section Y =  20 minimum rho =        -0.9246 at X =  13 Z =  54 maximum rho =         1.2763 at X =  23 Z =  60
  Section Y =  21 minimum rho =        -0.7923 at X =  17 Z =  72 maximum rho =         1.1685 at X =   9 Z =  59
  Section Y =  22 minimum rho =        -0.7920 at X =  61 Z =   8 maximum rho =         1.1336 at X =  17 Z =  56
  Section Y =  23 minimum rho =        -0.7534 at X =  15 Z =  67 maximum rho =         1.2143 at X =  51 Z =  45
  Section Y =  24 minimum rho =        -0.8249 at X =  15 Z =  68 maximum rho =         1.3061 at X =  11 Z =  65
  Section Y =  25 minimum rho =        -0.8004 at X =  41 Z =  71 maximum rho =         1.2170 at X =  54 Z =  16
  Section Y =  26 minimum rho =        -0.8012 at X =  53 Z =  84 maximum rho =         1.2664 at X =  49 Z =  74
  Section Y =  27 minimum rho =        -0.9070 at X =  43 Z =  42 maximum rho =         1.2449 at X =  21 Z =  88
  Section Y =  28 minimum rho =        -0.7565 at X =   1 Z =  17 maximum rho =         1.2724 at X =  21 Z =  88
  Section Y =  29 minimum rho =        -0.8212 at X =  46 Z =  72 maximum rho =         1.2742 at X =   5 Z =  84
  Section Y =  30 minimum rho =        -0.8150 at X =  11 Z =  72 maximum rho =         1.2865 at X =   5 Z =  83
  Section Y =  31 minimum rho =        -0.9860 at X =  11 Z =  72 maximum rho =         1.6227 at X =  47 Z = 104
  Section Y =  32 minimum rho =        -1.0012 at X =  55 Z =  73 maximum rho =         1.3576 at X =  27 Z =  80
  Section Y =  33 minimum rho =        -0.8743 at X =  46 Z =  38 maximum rho =         1.7062 at X =  46 Z =  91
  Section Y =  34 minimum rho =        -0.8288 at X =  49 Z =  84 maximum rho =         1.5041 at X =  46 Z =  91
  Section Y =  35 minimum rho =        -0.8725 at X =  23 Z =  87 maximum rho =         1.5119 at X =  36 Z =  82
  Section Y =  36 minimum rho =        -0.9834 at X =  49 Z = 111 maximum rho =         1.4283 at X =   1 Z =  11
  Section Y =  37 minimum rho =        -1.1954 at X =  49 Z = 111 maximum rho =         1.5116 at X =   2 Z =  65
  Section Y =  38 minimum rho =        -0.9225 at X =  37 Z =   2 maximum rho =         1.3321 at X =  41 Z = 104
  Section Y =  39 minimum rho =        -0.9851 at X =   9 Z =  65 maximum rho =         1.6413 at X =  48 Z = 109
  Section Y =  40 minimum rho =        -0.8428 at X =  35 Z =   5 maximum rho =         2.3465 at X =  49 Z = 109
  Section Y =  41 minimum rho =        -1.0174 at X =  32 Z =  88 maximum rho =         2.4223 at X =  50 Z = 109
  Section Y =  42 minimum rho =        -0.9625 at X =   5 Z =  18 maximum rho =         1.7996 at X =  50 Z = 109
  Section Y =  43 minimum rho =        -0.9597 at X =   7 Z =  66 maximum rho =         1.8016 at X =  51 Z =  54
  Section Y =  44 minimum rho =        -0.8172 at X =  66 Z =  64 maximum rho =         2.5072 at X =  51 Z =  55
  Section Y =  45 minimum rho =        -1.0254 at X =  67 Z =  64 maximum rho =         2.3935 at X =  51 Z =  55
  Section Y =  46 minimum rho =        -0.9906 at X =  62 Z =  66 maximum rho =         1.7204 at X =  51 Z =  55
  Section Y =  47 minimum rho =        -1.0556 at X =  43 Z =  86 maximum rho =         1.4476 at X =  67 Z =  93
  Section Y =  48 minimum rho =        -0.9285 at X =  33 Z =  28 maximum rho =         1.4918 at X =  40 Z =  91
  Section Y =  49 minimum rho =        -0.9135 at X =  50 Z = 105 maximum rho =         1.3180 at X =  21 Z =  80
  Section Y =  50 minimum rho =        -0.9516 at X =  50 Z = 105 maximum rho =         1.5270 at X =  42 Z = 100
  Section Y =  51 minimum rho =        -0.8435 at X =  34 Z =  69 maximum rho =         2.2627 at X =   2 Z = 106
  Section Y =  52 minimum rho =        -0.9237 at X =   1 Z =  75 maximum rho =         2.2618 at X =   2 Z = 105
  Section Y =  53 minimum rho =        -1.0087 at X =  60 Z =   9 maximum rho =         1.7421 at X =   1 Z = 105
  Section Y =  54 minimum rho =        -1.0281 at X =   3 Z = 104 maximum rho =         2.1891 at X =  31 Z =  59
  Section Y =  55 minimum rho =        -1.0088 at X =  34 Z =  58 maximum rho =         2.5578 at X =  31 Z =  59
  Section Y =  56 minimum rho =        -0.8666 at X =  34 Z =  58 maximum rho =         1.6399 at X =  31 Z =  59
  Section Y =  57 minimum rho =        -0.9031 at X =  29 Z =  60 maximum rho =         1.3403 at X =  60 Z =  59
  Section Y =  58 minimum rho =        -0.9603 at X =  41 Z =  44 maximum rho =         1.2467 at X =  60 Z =  17
  Section Y =  59 minimum rho =        -0.7900 at X =  55 Z =  12 maximum rho =         1.2505 at X =  65 Z =  56
  Section Y =  60 minimum rho =        -0.7252 at X =  51 Z =  14 maximum rho =         1.2791 at X =  56 Z =   2
  Section Y =  61 minimum rho =        -0.8659 at X =  54 Z =  43 maximum rho =         1.3176 at X =  28 Z =  44
  Section Y =  62 minimum rho =        -0.9168 at X =  44 Z =  49 maximum rho =         1.1546 at X =  61 Z =  51
  Section Y =  63 minimum rho =        -0.7179 at X =  37 Z =  39 maximum rho =         1.1656 at X =  43 Z =  57
  Section Y =  64 minimum rho =        -0.9246 at X =  55 Z =  58 maximum rho =         1.2763 at X =  45 Z =  52
  Section Y =  65 minimum rho =        -0.7923 at X =  51 Z =  40 maximum rho =         1.1685 at X =  59 Z =  53
  Section Y =  66 minimum rho =        -0.7920 at X =   7 Z = 104 maximum rho =         1.1336 at X =  51 Z =  56
  Section Y =  67 minimum rho =        -0.7534 at X =  53 Z =  45 maximum rho =         1.2143 at X =  17 Z =  67
  Section Y =  68 minimum rho =        -0.8248 at X =  53 Z =  44 maximum rho =         1.3061 at X =  57 Z =  47
  Section Y =  69 minimum rho =        -0.8004 at X =  27 Z =  41 maximum rho =         1.2170 at X =  14 Z =  96
  Section Y =  70 minimum rho =        -0.8012 at X =  15 Z =  28 maximum rho =         1.2664 at X =  19 Z =  38
  Section Y =  71 minimum rho =        -0.9070 at X =  25 Z =  70 maximum rho =         1.2449 at X =  47 Z =  24
  Section Y =  72 minimum rho =        -0.7565 at X =  67 Z =  95 maximum rho =         1.2724 at X =  47 Z =  24
  Section Y =  73 minimum rho =        -0.8212 at X =  22 Z =  40 maximum rho =         1.2742 at X =  63 Z =  28
  Section Y =  74 minimum rho =        -0.8150 at X =  57 Z =  40 maximum rho =         1.2865 at X =  63 Z =  29
  Section Y =  75 minimum rho =        -0.9860 at X =  57 Z =  40 maximum rho =         1.6227 at X =  21 Z =   8
  Section Y =  76 minimum rho =        -1.0012 at X =  13 Z =  39 maximum rho =         1.3576 at X =  41 Z =  32
  Section Y =  77 minimum rho =        -0.8743 at X =  22 Z =  74 maximum rho =         1.7062 at X =  22 Z =  21
  Section Y =  78 minimum rho =        -0.8288 at X =  19 Z =  28 maximum rho =         1.5041 at X =  22 Z =  21
  Section Y =  79 minimum rho =        -0.8725 at X =  45 Z =  25 maximum rho =         1.5119 at X =  32 Z =  30
  Section Y =  80 minimum rho =        -0.9834 at X =  19 Z =   1 maximum rho =         1.4283 at X =  67 Z = 101
  Section Y =  81 minimum rho =        -1.1954 at X =  19 Z =   1 maximum rho =         1.5116 at X =  66 Z =  47
  Section Y =  82 minimum rho =        -0.9225 at X =  31 Z = 110 maximum rho =         1.3321 at X =  27 Z =   8
  Section Y =  83 minimum rho =        -0.9851 at X =  59 Z =  47 maximum rho =         1.6413 at X =  20 Z =   3
  Section Y =  84 minimum rho =        -0.8428 at X =  33 Z = 107 maximum rho =         2.3465 at X =  19 Z =   3
  Section Y =  85 minimum rho =        -1.0174 at X =  36 Z =  24 maximum rho =         2.4223 at X =  18 Z =   3
  Section Y =  86 minimum rho =        -0.9625 at X =  63 Z =  94 maximum rho =         1.7996 at X =  18 Z =   3
  Section Y =  87 minimum rho =        -0.9597 at X =  61 Z =  46 maximum rho =         1.8016 at X =  17 Z =  58


 Overall maximum rho =          2.5578 on section Y =  11 at X =  37 Z =  53


 Overall minimum rho =         -1.1954 on section Y =  37 at X =  49 Z = 111

  Average density on this map is         -0.00000001

 Logical Name: MAPOUT   Filename: /tmp/phzwart/betty_17_4_tmp_map.tmp 

File name for input map file on unit   1 : /tmp/phzwart/betty_17_4_tmp_map.tmp
file size 2682016 ; logical name MAPOUT



           Number of columns, rows, sections ...............  112   68   88
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  111    0   67    0   87
           Grid sampling on x, y, z ........................   68   88  112
           Cell dimensions .................................  55.03000  73.16000  92.49000  90.00000 102.48000  90.00000
           Fast, medium, slow axes .........................    Z    X    Y
           Minimum density .................................    -1.19543
           Maximum density .................................     2.55780
           Mean density ....................................    -0.00000
           Rms deviation from mean density .................     0.28784
           Space-group .....................................    4
           Number of titles ................................    1


     Labels:                            
  Map Correlation map 1


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 FFTBIG:  Normal termination
Times: User:       0.2s System:    0.0s Elapsed:     0:00  
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 ###############################################################
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 ###############################################################
 ### CCP4 6.0: SFALL              version 6.0       : 23/10/06##
 ###############################################################
 User: phzwart  Run date:  7/12/2006 Run time: 10:47:36 


 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>

 Memory allocation (logical name, type, elements):
   MEMSIZE R      5000000
   MEMSIZE I      5000000

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

 Data line--- title [No title given]
 Data line--- MODE ATMMAP
 Data line--- grid 68 88 112
 Data line--- symmetry P21

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

Reciprocal space symmetry: 
Space group: "P 1 21 1" Point group: "PG2" Laue group: "2/m" 
Reference asymmetric unit: "k>=0 and (l>0 or (l=0 and h>=0))" 
  (change of basis may be applied) 

 Spacegroup 4 "P 1 21 1" 
 Original indices for reflection hkl with symmetry number ISYM 

                              Bijvoet positive 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   1  +h,+k,+l       3  -h,+k,-l    

                              Bijvoet negative 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   2  -h,-k,-l       4  +h,-k,+l    
 Data line--- badd 0.0
 Data line--- vdwr 2.5
 Data line--- end
 ***  Calculation symmetry using space-group CalcSpaceGroup    4 ***

  Logical name: XYZIN  File name: /net/cci-filer1/vol1/home/phzwart/Tom/denmod_for_twin_data/test/pdb1ee2.ent
  PDB file is being opened on unit 1 for INPUT.

  MATRICES DERIVED FROM CRYST1 CARD IN COORDINATE FILE


             RF                                  RO

    0.018  -0.000   0.004   0.000       55.030   0.000 -19.987  -0.000
   -0.000   0.014  -0.000  -0.000        0.000  73.160   0.000   0.000
    0.000  -0.000   0.011  -0.000        0.000   0.000  90.305  -0.000
   -0.000   0.000  -0.000   1.000       -0.000   0.000  -0.000   1.000




 Form factors used are   
 AtomName - formfac number -  (AI BI),I=1,NGauss - sum(AI)
  Default value is 5 term gaussian
  H       1     0.49300  10.51090     0.32291  26.12570
                0.14019   3.14236     0.04081  57.79970     0.00304   0.00000     0.99995
  C       2     2.31000  20.84390     1.02000  10.20750
                1.58860   0.56870     0.86500  51.65120     0.21560   0.00000     5.99920
  N       3    12.21260   0.00570     3.13220   9.89330
                2.01250  28.99750     1.16630   0.58260   -11.52900   0.00000     6.99460
  O       4     3.04850  13.27710     2.28680   5.70110
                1.54630   0.32390     0.86700  32.90890     0.25080   0.00000     7.99940
  S       5     6.90530   1.46790     5.20340  22.21510
                1.43790   0.25360     1.58630  56.17200     0.86690   0.00000    15.99980

 Title: [No title given]

  Program outputs an Electron density map   
  Generated from Atomic Co-ordinates  -


 Chain Names - First Residue - Last Residue - serial Kcount

    INPUT X USED AS  X
    INPUT Y USED AS  Z
    INPUT Z USED AS  Y
  Title 
    [No title given]

 Unit CELL Parameters are =    55.0300   73.1600   92.4900   90.0000  102.4800   90.0000
 Space Group Number       =     4

 Sampling Intervals NX,NY,NZ are    68   88  112


 Map dimensions are  X =     0 to    67 Y =     0 to    43 Z =     0 to   111


 BADD =   0.00


 Initial Value of Atom radius in "fc" MAP       2.50
 This is modified by a factor Sqrt(B+25)/2PI to "spread"  the density for atoms with high B factors

 Breset is -1.00

 Logical Name: MAPOUT   Filename: /tmp/phzwart/betty_17_7_map.tmp 

File name for output map file on unit   1 : /tmp/phzwart/betty_17_7_map.tmp
logical name MAPOUT


 Limits for atoms:     AXIS    MIN      MAX
                         1    0.000    1.000
                         2    0.000    1.000
                         3   -0.034    0.523
 
 

 Upper limits are:     AXIS    MIN      MAX
                         1    0.045    0.955
                         2    0.034    0.466
                         3    0.027    0.454
 
 


  First 10 atoms of atsort - orthog coordinates
         3C    SER         1 13.8130 10.1750 74.8630 1.00   32.11    2
   fractional coordinates  0.55210 0.13908 0.82901


  First 10 atoms of atsort - orthog coordinates
         4O    SER         1 13.9860  9.2760 75.6860 1.00   30.15    4
   fractional coordinates  0.55856 0.12679 0.83812
         7N    THR         2 13.2890  9.7660 73.6840 1.00   23.25    3
   fractional coordinates  0.53784 0.13349 0.81595
         8CA   THR         2 13.8790  8.5740 73.0480 1.00   21.86    2
   fractional coordinates  0.54600 0.11720 0.80891
         9C    THR         2 15.0940  8.8060 72.1780 1.00   17.79    2
   fractional coordinates  0.56458 0.12037 0.79927
        10O    THR         2 15.7160  7.8200 71.7390 1.00   15.97    4
   fractional coordinates  0.57412 0.10689 0.79441
        11CB   THR         2 12.7880  7.9520 72.1590 1.00   19.24    2
   fractional coordinates  0.52260 0.10869 0.79906
        12OG1  THR         2 12.2760  8.9750 71.3030 1.00   21.29    4
   fractional coordinates  0.50986 0.12268 0.78958
        13CG2  THR         2 11.6510  7.4700 73.0670 1.00   20.97    2
   fractional coordinates  0.50559 0.10210 0.80912
        14N    ALA         3 15.4230 10.0480 71.8660 1.00   19.33    3
   fractional coordinates  0.56931 0.13734 0.79582
        15CA   ALA         3 16.5650 10.3160 71.0110 1.00   16.60    2
   fractional coordinates  0.58662 0.14101 0.78635

   6th Form factor added:   
 AtomName - formfac number  -  (AI BI),I=1,5  -  sum(AI) 
  ZN                6    14.07430   3.26550     7.03180   0.23330
                          5.16250  10.31630     2.41000  58.70970     1.30410   0.00000    29.98270


   7th Form factor added:   
 AtomName - formfac number  -  (AI BI),I=1,5  -  sum(AI) 
  P                 7     6.43450   1.90670     4.17910  27.15700
                          1.78000   0.52600     1.49080  68.16450     1.11490   0.00000    14.99930

  First 10 atoms of sorted file in asym unit -  
       10.50559   0.80912   0.10210    920.97 1.00         2    2CG2  THR 
       10.57412   0.79441   0.10689    615.97 1.00         4    2O    THR 
       10.52260   0.79906   0.10869    719.24 1.00         2    2CB   THR 
       10.54600   0.80891   0.11720    421.86 1.00         2    2CA   THR 
       10.56458   0.79927   0.12037    517.79 1.00         2    2C    THR 
       10.50986   0.78958   0.12268    821.29 1.00         4    2OG1  THR 
       10.55856   0.83812   0.12679    230.15 1.00         4    1O    SER 
       10.53784   0.81595   0.13349    323.25 1.00         3    2N    THR 
       10.56931   0.79582   0.13734   1019.33 1.00         3    3N    ALA 
       10.55210   0.82901   0.13908    132.11 1.00         2    1C    SER 

  First atom of sorted file in atsort 
       10.44060  10.98804  -0.03416 571810.94     51.00  368CA   ARG 
 Number of atoms input            =          6932
 Number of atoms in sort          =        7883
 Number in density generation     =   7883
 Number completely within fft box =   5981
     Minimum B =     3.16
     Maximum B =    69.68
     Average B =    16.85
     Number of Bs < BfactReset =        0
     Number of Bs > 99.99  =        0
 SECTION =  1   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1739E+02
 SECTION =  2   MIN AND MAX  DENSITY ARE   0.0000E+00  0.6150E+01
 SECTION =  3   MIN AND MAX  DENSITY ARE   0.0000E+00  0.7794E+01
 SECTION =  4   MIN AND MAX  DENSITY ARE   0.0000E+00  0.5320E+01
 SECTION =  5   MIN AND MAX  DENSITY ARE   0.0000E+00  0.5438E+01
 SECTION =  6   MIN AND MAX  DENSITY ARE   0.0000E+00  0.5172E+01
 SECTION =  7   MIN AND MAX  DENSITY ARE   0.0000E+00  0.7406E+01
 SECTION =  8   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1121E+02
 SECTION =  9   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1144E+02
 SECTION = 10   MIN AND MAX  DENSITY ARE   0.0000E+00  0.8868E+01
 SECTION = 11   MIN AND MAX  DENSITY ARE   0.0000E+00  0.9476E+01
 SECTION = 12   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1252E+02
 SECTION = 13   MIN AND MAX  DENSITY ARE   0.0000E+00  0.8756E+01
 SECTION = 14   MIN AND MAX  DENSITY ARE   0.0000E+00  0.7999E+01
 SECTION = 15   MIN AND MAX  DENSITY ARE   0.0000E+00  0.5141E+01
 SECTION = 16   MIN AND MAX  DENSITY ARE   0.0000E+00  0.5340E+01
 SECTION = 17   MIN AND MAX  DENSITY ARE   0.0000E+00  0.5263E+01
 SECTION = 18   MIN AND MAX  DENSITY ARE   0.0000E+00  0.4117E+01
 SECTION = 19   MIN AND MAX  DENSITY ARE   0.0000E+00  0.4066E+01
 SECTION = 20   MIN AND MAX  DENSITY ARE   0.0000E+00  0.3954E+01
 SECTION = 21   MIN AND MAX  DENSITY ARE   0.0000E+00  0.4069E+01
 SECTION = 22   MIN AND MAX  DENSITY ARE   0.0000E+00  0.4681E+01
 SECTION = 23   MIN AND MAX  DENSITY ARE   0.0000E+00  0.4086E+01
 SECTION = 24   MIN AND MAX  DENSITY ARE   0.0000E+00  0.5329E+01
 SECTION = 25   MIN AND MAX  DENSITY ARE   0.0000E+00  0.3224E+01
 SECTION = 26   MIN AND MAX  DENSITY ARE   0.0000E+00  0.3627E+01
 SECTION = 27   MIN AND MAX  DENSITY ARE   0.0000E+00  0.3843E+01
 SECTION = 28   MIN AND MAX  DENSITY ARE   0.0000E+00  0.4313E+01
 SECTION = 29   MIN AND MAX  DENSITY ARE   0.0000E+00  0.3589E+01
 SECTION = 30   MIN AND MAX  DENSITY ARE   0.0000E+00  0.4060E+01
 SECTION = 31   MIN AND MAX  DENSITY ARE   0.0000E+00  0.3863E+01
 SECTION = 32   MIN AND MAX  DENSITY ARE   0.0000E+00  0.5104E+01
 SECTION = 33   MIN AND MAX  DENSITY ARE   0.0000E+00  0.6552E+01
 SECTION = 34   MIN AND MAX  DENSITY ARE   0.0000E+00  0.7883E+01
 SECTION = 35   MIN AND MAX  DENSITY ARE   0.0000E+00  0.4458E+01
 SECTION = 36   MIN AND MAX  DENSITY ARE   0.0000E+00  0.7217E+01
 SECTION = 37   MIN AND MAX  DENSITY ARE   0.0000E+00  0.5367E+01
 SECTION = 38   MIN AND MAX  DENSITY ARE   0.0000E+00  0.4588E+01
 SECTION = 39   MIN AND MAX  DENSITY ARE   0.0000E+00  0.8100E+01
 SECTION = 40   MIN AND MAX  DENSITY ARE   0.0000E+00  0.8818E+01
 SECTION = 41   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1215E+02
 SECTION = 42   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1214E+02
 SECTION = 43   MIN AND MAX  DENSITY ARE   0.0000E+00  0.8665E+01
 SECTION = 44   MIN AND MAX  DENSITY ARE   0.0000E+00  0.7629E+01
 SUM OF DENSITY UP TO  THIS BLOCK IS     0.8464E+05

 Logical Name: MAPOUT   Filename: /tmp/phzwart/betty_17_7_map.tmp 

File name for input map file on unit   1 : /tmp/phzwart/betty_17_7_map.tmp
file size 1341600 ; logical name MAPOUT



           Number of columns, rows, sections ...............  112   68   44
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  111    0   67    0   43
           Grid sampling on x, y, z ........................   68   88  112
           Cell dimensions .................................  55.03000  73.16000  92.49000  90.00000 102.48000  90.00000
           Fast, medium, slow axes .........................    Z    X    Y
           Minimum density .................................     0.00000
           Maximum density .................................    17.39320
           Mean density ....................................     0.25258
           Rms deviation from mean density .................     0.48739
           Space-group .....................................    4
           Number of titles ................................    1


     Labels:                            
  [No title given]


<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 SFALL:   Normal Termination of fc map output
Times: User:       0.2s System:    0.0s Elapsed:     0:00  
</pre>
</html>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<html> <!-- CCP4 HTML LOGFILE -->
<hr>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: mapmask            version 6.0       : 06/09/05##
 ###############################################################
 User: phzwart  Run date:  7/12/2006 Run time: 10:47:36 


 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--- XYZLIM 0 67 0 87 0 111
 Data line--- AXIS Z X Y
 Comment line--- ## This script run with the command   ##########
 Comment line--- # mapmask MAPIN "/tmp/phzwart/betty_17_7_map.tmp" MAPOUT "/tmp/phzwart/betty_17_8_map.tmp"
 Comment line--- ################################################

 Logical Name: MAPIN   Filename: /tmp/phzwart/betty_17_7_map.tmp 

File name for input map file on unit   1 : /tmp/phzwart/betty_17_7_map.tmp
file size 1341600 ; logical name MAPIN



           Number of columns, rows, sections ...............  112   68   44
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  111    0   67    0   43
           Grid sampling on x, y, z ........................   68   88  112
           Cell dimensions .................................  55.03000  73.16000  92.49000  90.00000 102.48000  90.00000
           Fast, medium, slow axes .........................    Z    X    Y
           Minimum density .................................     0.00000
           Maximum density .................................    17.39320
           Mean density ....................................     0.25258
           Rms deviation from mean density .................     0.48739
           Space-group .....................................    4
           Number of titles ................................    1


     Labels:                            
  [No title given]


 Unit cell volume:  363565.8
 Orthogonalisation matrices:
   55.030   0.000 -19.987           0.018   0.000   0.004
    0.000  73.160   0.000           0.000   0.014   0.000
    0.000   0.000  90.305           0.000   0.000   0.011
 Real space metric tensor:      
    3028.3   5352.4   8554.4      0.0  -2199.8      0.0
 Reciprocal space metric tensor:
  0.000346 0.000187 0.000123 0.000000 0.000089 0.000000

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


 INPUT  MASK EXTENT
         0 :   67         0 :   43         0 :  111
 OUTPUT MASK EXTENT
         0 :   67         0 :   87         0 :  111


 MAP/MASK READ SUCCESSFUL



 EXTEND XTAL  mode
 Spacegroup symmetry and cell repeat will be used to expand
 the map.



 Logical Name: MAPOUT   Filename: /tmp/phzwart/betty_17_8_map.tmp 

File name for output map file on unit   1 : /tmp/phzwart/betty_17_8_map.tmp
logical name MAPOUT

    Cell ..........  55.03000  73.16000  92.49000  90.00000 102.48000  90.00000
    Space group ...  4
    Number of columns, rows, sections ........  112   68   88
    Start and stop points on cols, rows, secs.    0: 111    0:  67    0:  87
    Fast, medium, slow axes ..................    Z    X    Y
    Grid sampling on x, y, z .................   68   88  112
    Start and stop points on x, y, z .........    0:  67    0:  87    0: 111

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 mapmask:   (mapmask) - normal termination 
Times: User:       0.1s System:    0.0s Elapsed:     0:00  
</pre>
</html>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<html> <!-- CCP4 HTML LOGFILE -->
<hr>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: SFALL              version 6.0       : 23/10/06##
 ###############################################################
 User: phzwart  Run date:  7/12/2006 Run time: 10:47:36 


 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>

 Memory allocation (logical name, type, elements):
   MEMSIZE R      5000000
   MEMSIZE I      5000000

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>

 Data line--- title [No title given]
 Data line--- MODE ATMMAP     RESMOD
 Data line--- grid 68 88 112
 Data line--- symmetry P21

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

Reciprocal space symmetry: 
Space group: "P 1 21 1" Point group: "PG2" Laue group: "2/m" 
Reference asymmetric unit: "k>=0 and (l>0 or (l=0 and h>=0))" 
  (change of basis may be applied) 

 Spacegroup 4 "P 1 21 1" 
 Original indices for reflection hkl with symmetry number ISYM 

                              Bijvoet positive 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   1  +h,+k,+l       3  -h,+k,-l    

                              Bijvoet negative 
       ISYM              ISYM              ISYM              ISYM              
  ISYM   2  -h,-k,-l       4  +h,-k,+l    
 Data line--- chain A 1 373
 Data line--- chain B 1 373
 Data line--- badd 0.0
 Data line--- vdwr 2.5
 Data line--- end
  resolution limits cannot be got from map/brk files
  Using current Smin/Smax of   0.0500000007  1.
 ***  Calculation symmetry using space-group CalcSpaceGroup    4 ***

  Logical name: XYZIN  File name: /net/cci-filer1/vol1/home/phzwart/Tom/denmod_for_twin_data/test/pdb1ee2.ent
  PDB file is being opened on unit 1 for INPUT.

  MATRICES DERIVED FROM CRYST1 CARD IN COORDINATE FILE


             RF                                  RO

    0.018  -0.000   0.004   0.000       55.030   0.000 -19.987  -0.000
   -0.000   0.014  -0.000  -0.000        0.000  73.160   0.000   0.000
    0.000  -0.000   0.011  -0.000        0.000   0.000  90.305  -0.000
   -0.000   0.000  -0.000   1.000       -0.000   0.000  -0.000   1.000




 Form factors used are   
 AtomName - formfac number -  (AI BI),I=1,NGauss - sum(AI)
  Default value is 5 term gaussian
  H       1     0.49300  10.51090     0.32291  26.12570
                0.14019   3.14236     0.04081  57.79970     0.00304   0.00000     0.99995
  C       2     2.31000  20.84390     1.02000  10.20750
                1.58860   0.56870     0.86500  51.65120     0.21560   0.00000     5.99920
  N       3    12.21260   0.00570     3.13220   9.89330
                2.01250  28.99750     1.16630   0.58260   -11.52900   0.00000     6.99460
  O       4     3.04850  13.27710     2.28680   5.70110
                1.54630   0.32390     0.86700  32.90890     0.25080   0.00000     7.99940
  S       5     6.90530   1.46790     5.20340  22.21510
                1.43790   0.25360     1.58630  56.17200     0.86690   0.00000    15.99980

 Title: [No title given]

  Program outputs an Electron density map   
  Generated from Atomic Co-ordinates  -
  Electron density map Generated   from Atomic CORDINATES with 100*ires+1000000*mchflg
  *** only useful for correlation by residue no.**


 Chain Names - First Residue - Last Residue - serial Kcount
        A            1          373             0
        B            1          373           373

    INPUT X USED AS  X
    INPUT Y USED AS  Z
    INPUT Z USED AS  Y
  Title 
    [No title given]

 Unit CELL Parameters are =    55.0300   73.1600   92.4900   90.0000  102.4800   90.0000
 Space Group Number       =     4

 Sampling Intervals NX,NY,NZ are    68   88  112


 Map dimensions are  X =     0 to    67 Y =     0 to    43 Z =     0 to   111


 BADD =   0.00


 Initial Value of Atom radius in "fc" MAP       2.50
 This is modified by a factor Sqrt(B+25)/2PI to "spread"  the density for atoms with high B factors

 Breset is -1.00

 Logical Name: MAPOUT   Filename: /tmp/phzwart/betty_17_11_map.tmp 

File name for output map file on unit   1 : /tmp/phzwart/betty_17_11_map.tmp
logical name MAPOUT


 Limits for atoms:     AXIS    MIN      MAX
                         1    0.000    1.000
                         2    0.000    1.000
                         3   -0.034    0.523
 
 

 Upper limits are:     AXIS    MIN      MAX
                         1    0.045    0.955
                         2    0.034    0.466
                         3    0.027    0.454
 
 


  First 10 atoms of atsort - orthog coordinates
         3C    SER         1 13.8130 10.1750 74.8630 1.00   32.11    2
   fractional coordinates  0.55210 0.13908 0.82901


  First 10 atoms of atsort - orthog coordinates
         4O    SER         1 13.9860  9.2760 75.6860 1.00   30.15    4
   fractional coordinates  0.55856 0.12679 0.83812
         7N    THR         2 13.2890  9.7660 73.6840 1.00   23.25    3
   fractional coordinates  0.53784 0.13349 0.81595
         8CA   THR         2 13.8790  8.5740 73.0480 1.00   21.86    2
   fractional coordinates  0.54600 0.11720 0.80891
         9C    THR         2 15.0940  8.8060 72.1780 1.00   17.79    2
   fractional coordinates  0.56458 0.12037 0.79927
        10O    THR         2 15.7160  7.8200 71.7390 1.00   15.97    4
   fractional coordinates  0.57412 0.10689 0.79441
        11CB   THR         2 12.7880  7.9520 72.1590 1.00   19.24    2
   fractional coordinates  0.52260 0.10869 0.79906
        12OG1  THR         2 12.2760  8.9750 71.3030 1.00   21.29    4
   fractional coordinates  0.50986 0.12268 0.78958
        13CG2  THR         2 11.6510  7.4700 73.0670 1.00   20.97    2
   fractional coordinates  0.50559 0.10210 0.80912
        14N    ALA         3 15.4230 10.0480 71.8660 1.00   19.33    3
   fractional coordinates  0.56931 0.13734 0.79582
        15CA   ALA         3 16.5650 10.3160 71.0110 1.00   16.60    2
   fractional coordinates  0.58662 0.14101 0.78635

   6th Form factor added:   
 AtomName - formfac number  -  (AI BI),I=1,5  -  sum(AI) 
  ZN                6    14.07430   3.26550     7.03180   0.23330
                          5.16250  10.31630     2.41000  58.70970     1.30410   0.00000    29.98270


   7th Form factor added:   
 AtomName - formfac number  -  (AI BI),I=1,5  -  sum(AI) 
  P                 7     6.43450   1.90670     4.17910  27.15700
                          1.78000   0.52600     1.49080  68.16450     1.11490   0.00000    14.99930

  First 10 atoms of sorted file in asym unit -  
       10.50559   0.80912   0.10210    920.97 1.00         2    2CG2  THR 
       10.57412   0.79441   0.10689    615.97 1.00         4    2O    THR 
       10.52260   0.79906   0.10869    719.24 1.00         2    2CB   THR 
       10.54600   0.80891   0.11720    421.86 1.00         2    2CA   THR 
       10.56458   0.79927   0.12037    517.79 1.00         2    2C    THR 
       10.50986   0.78958   0.12268    821.29 1.00         4    2OG1  THR 
       10.55856   0.83812   0.12679    230.15 1.00         4    1O    SER 
       10.53784   0.81595   0.13349    323.25 1.00         3    2N    THR 
       10.56931   0.79582   0.13734   1019.33 1.00         3    3N    ALA 
       10.55210   0.82901   0.13908    132.11 1.00         2    1C    SER 

  First atom of sorted file in atsort 
       10.44060  10.98804  -0.03416 571810.94     51.00  741CA   ARG 
 Number of atoms input            =          6932
 Number of atoms in sort          =        7883
 Number in density generation     =   7883
 Number completely within fft box =   5981
     Minimum B =     3.16
     Maximum B =    69.68
     Average B =    16.85
     Number of Bs < BfactReset =        0
     Number of Bs > 99.99  =        0
 SECTION =  1   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION =  2   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION =  3   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION =  4   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION =  5   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1100E+07
 SECTION =  6   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1100E+07
 SECTION =  7   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION =  8   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION =  9   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 10   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 11   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 12   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 13   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 14   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 15   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 16   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 17   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 18   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 19   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 20   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 21   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 22   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 23   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 24   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 25   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 26   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 27   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 28   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 29   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 30   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 31   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 32   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 33   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 34   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 35   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 36   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 37   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 38   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 39   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1099E+07
 SECTION = 40   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 41   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 42   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 43   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SECTION = 44   MIN AND MAX  DENSITY ARE   0.0000E+00  0.1101E+07
 SUM OF DENSITY UP TO  THIS BLOCK IS     0.1616E+12

 Logical Name: MAPOUT   Filename: /tmp/phzwart/betty_17_11_map.tmp 

File name for input map file on unit   1 : /tmp/phzwart/betty_17_11_map.tmp
file size 1341600 ; logical name MAPOUT



           Number of columns, rows, sections ...............  112   68   44
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  111    0   67    0   43
           Grid sampling on x, y, z ........................   68   88  112
           Cell dimensions .................................  55.03000  73.16000  92.49000  90.00000 102.48000  90.00000
           Fast, medium, slow axes .........................    Z    X    Y
           Minimum density .................................     0.00000
           Maximum density .................................1101400.37500
           Mean density ....................................482114.84375
           Rms deviation from mean density .................508674.03125
           Space-group .....................................    4
           Number of titles ................................    1


     Labels:                            
  [No title given]


<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 SFALL:   Normal Termination of fc map output
Times: User:       0.2s System:    0.0s Elapsed:     0:01  
</pre>
</html>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<html> <!-- CCP4 HTML LOGFILE -->
<hr>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: mapmask            version 6.0       : 06/09/05##
 ###############################################################
 User: phzwart  Run date:  7/12/2006 Run time: 10:47:37 


 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--- XYZLIM 0 67 0 87 0 111
 Data line--- AXIS Z X Y
 Comment line--- ## This script run with the command   ##########
 Comment line--- # mapmask MAPIN "/tmp/phzwart/betty_17_11_map.tmp" MAPOUT "/tmp/phzwart/betty_17_15_map.tmp"
 Comment line--- ################################################

 Logical Name: MAPIN   Filename: /tmp/phzwart/betty_17_11_map.tmp 

File name for input map file on unit   1 : /tmp/phzwart/betty_17_11_map.tmp
file size 1341600 ; logical name MAPIN



           Number of columns, rows, sections ...............  112   68   44
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  111    0   67    0   43
           Grid sampling on x, y, z ........................   68   88  112
           Cell dimensions .................................  55.03000  73.16000  92.49000  90.00000 102.48000  90.00000
           Fast, medium, slow axes .........................    Z    X    Y
           Minimum density .................................     0.00000
           Maximum density .................................1101400.37500
           Mean density ....................................482114.84375
           Rms deviation from mean density .................508674.03125
           Space-group .....................................    4
           Number of titles ................................    1


     Labels:                            
  [No title given]


 Unit cell volume:  363565.8
 Orthogonalisation matrices:
   55.030   0.000 -19.987           0.018   0.000   0.004
    0.000  73.160   0.000           0.000   0.014   0.000
    0.000   0.000  90.305           0.000   0.000   0.011
 Real space metric tensor:      
    3028.3   5352.4   8554.4      0.0  -2199.8      0.0
 Reciprocal space metric tensor:
  0.000346 0.000187 0.000123 0.000000 0.000089 0.000000

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


 INPUT  MASK EXTENT
         0 :   67         0 :   43         0 :  111
 OUTPUT MASK EXTENT
         0 :   67         0 :   87         0 :  111


 MAP/MASK READ SUCCESSFUL



 EXTEND XTAL  mode
 Spacegroup symmetry and cell repeat will be used to expand
 the map.



 Logical Name: MAPOUT   Filename: /tmp/phzwart/betty_17_15_map.tmp 

File name for output map file on unit   1 : /tmp/phzwart/betty_17_15_map.tmp
logical name MAPOUT

    Cell ..........  55.03000  73.16000  92.49000  90.00000 102.48000  90.00000
    Space group ...  4
    Number of columns, rows, sections ........  112   68   88
    Start and stop points on cols, rows, secs.    0: 111    0:  67    0:  87
    Fast, medium, slow axes ..................    Z    X    Y
    Grid sampling on x, y, z .................   68   88  112
    Start and stop points on x, y, z .........    0:  67    0:  87    0: 111

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 mapmask:   (mapmask) - normal termination 
Times: User:       0.1s System:    0.0s Elapsed:     0:00  
</pre>
</html>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<html> <!-- CCP4 HTML LOGFILE -->
<hr>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>
 
 ###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 6.0: OVERLAPMAP         version 6.0       : 06/09/05##
 ###############################################################
 User: phzwart  Run date:  7/12/2006 Run time: 10:47:37 


 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>

 Logical Name: MAPIN1   Filename: /tmp/phzwart/betty_17_1_map.map.tmp 

File name for input map file on unit   3 : /tmp/phzwart/betty_17_1_map.map.tmp
file size 2682016 ; logical name MAPIN1



           Number of columns, rows, sections ...............  112   68   88
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  111    0   67    0   87
           Grid sampling on x, y, z ........................   68   88  112
           Cell dimensions .................................  55.03000  73.16000  92.49000  90.00000 102.48000  90.00000
           Fast, medium, slow axes .........................    Z    X    Y
           Minimum density .................................    -1.19543
           Maximum density .................................     2.55780
           Mean density ....................................    -0.00000
           Rms deviation from mean density .................     0.28784
           Space-group .....................................    4
           Number of titles ................................    1


     Labels:                            
  Map Correlation map 1



 Logical Name: MAPIN2   Filename: /tmp/phzwart/betty_17_8_map.tmp 

File name for input map file on unit   4 : /tmp/phzwart/betty_17_8_map.tmp
file size 2682016 ; logical name MAPIN2



           Number of columns, rows, sections ...............  112   68   88
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  111    0   67    0   87
           Grid sampling on x, y, z ........................   68   88  112
           Cell dimensions .................................  55.03000  73.16000  92.49000  90.00000 102.48000  90.00000
           Fast, medium, slow axes .........................    Z    X    Y
           Minimum density .................................     0.00000
           Maximum density .................................    17.39320
           Mean density ....................................     0.25258
           Rms deviation from mean density .................     0.48739
           Space-group .....................................    4
           Number of titles ................................    1


     Labels:                            
  [No title given]




 Input key words now


  EITHER
 CORRELATE SECTION - to calculate correlation section by section

  OR
 CORRELATE RESIDUE - to calculate correlation residue by residue

  OR
 CORRELATE ATOM    - to calculate correlation atom by atom

  OR
 REAL space R factor - calculated  residue by residue
 This requires Map1 = FC  
               Map2 = Fobs ( scaled to FC)
               Map3 = "Atom map" with residue flag

  OR
 MAP AVERAGE - average two maps and output new map


  OR
 MAP EXCLUDE - output map2 with points excluded if they  exist in map1 
 eg output solvent density after masking with FC from  protein coordinates.


  OR
 MAP INCLUDE - output map2 with points included only  if they exist in map1 
 eg output protein density after masking with FC from protein coordinates.


 Data line--- correlate residue
  Correlation residue by residue
 Data line--- chain A 1 373
 Data line--- chain B 1 373
 Comment line--- ## This script run with the command   ##########
>>>>>> CCP4 library signal ccp4_parser:Line is longer than allocated length, so truncated (Success)
	 raised in ccp4_parser <<<<<<
 Comment line--- # overlapmap MAPIN1 "/tmp/phzwart/betty_17_1_map.map.tmp" MAPIN2 "/tmp/phzwart/b
 Comment line--- ################################################

 Check print - Mode =     3




 Logical Name: MAPIN3   Filename: /tmp/phzwart/betty_17_15_map.tmp 

File name for input map file on unit   2 : /tmp/phzwart/betty_17_15_map.tmp
file size 2682016 ; logical name MAPIN3



           Number of columns, rows, sections ...............  112   68   88
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0  111    0   67    0   87
           Grid sampling on x, y, z ........................   68   88  112
           Cell dimensions .................................  55.03000  73.16000  92.49000  90.00000 102.48000  90.00000
           Fast, medium, slow axes .........................    Z    X    Y
           Minimum density .................................     0.00000
           Maximum density .................................1101400.37500
           Mean density ....................................482114.84375
           Rms deviation from mean density .................508674.03125
           Space-group .....................................    4
           Number of titles ................................    1


     Labels:                            
  [No title given]


      Total correlation coefficient is :    0.6382
 RMS positive density in  1.map2 (all positive  pts)       0.523
 RMS positive density in  1.map2 (matching map1 pts)       0.757
 RMS positive density in  1.map2 (nonmatching map1 pts)       0.226
 Numbers of positive pts  in  above ranges    555118    236418    318700
 ********************************************************
 ********************************************************
 $TABLE:  Correlation Residue by Residue (chain A) :
 $GRAPHS: Residue correlation (chain A):   1| 373x-1|1:1,2,3: $$
Residue_number  Correlation_coeff_Main_chain 
 Correlation_coeff_Side_chain $$
ResNo      Main-corr-coeff Side-Corr-coeff $$
       1             0.8614   0.0000
       2             0.6308   0.6414
       3             0.7979   0.6944
       4             0.8438   0.0000
       5             0.6880   0.7637
       6             0.6167   0.7220
       7             0.6773   0.6977
       8             0.6528   0.6033
       9             0.6504   0.6658
      10             0.5810   0.7363
      11             0.6440   0.5306
      12             0.5831   0.7362
      13             0.6288   0.7290
      14             0.6927   0.6744
      15             0.6328   0.8251
      16             0.7037   0.4853
      17             0.6207   0.7022
      18             0.6955   0.5883
      19             0.5969   0.7227
      20             0.5834   0.7205
      21             0.5712   0.7572
      22             0.6056   0.6796
      23             0.6222   0.7225
      24             0.6054   0.7625
      25             0.6720   0.7700
      26             0.5626   0.7181
      27             0.5953   0.7342
      28             0.6095   0.6610
      29             0.6333   0.5905
      30             0.6644   0.7781
      31             0.6449   0.7356
      32             0.6389   0.7974
      33             0.5950   0.3711
      34             0.5592   0.8365
      35             0.6303   0.7202
      36             0.6582   0.6549
      37             0.6581   0.7370
      38             0.6520   0.5888
      39             0.5980   0.6417
      40             0.5474   0.6694
      41             0.6662   0.6974
      42             0.6528   0.5160
      43             0.7226   0.7661
      44             0.6240   0.0000
      45             0.6544   0.7130
      46             0.6425   0.5275
      47             0.5858   0.6948
      48             0.5610   0.7393
      49             0.5687   0.6474
      50             0.5355   0.6977
      51             0.5299   0.7907
      52             0.6338   0.6945
      53             0.5539   0.6817
      54             0.6747   0.6349
      55             0.6388   0.0000
      56             0.5988   0.7883
      57             0.6331   0.7899
      58             0.7157   0.7140
      59             0.6467   0.6444
      60             0.7290   0.7019
      61             0.7227   0.7390
      62             0.7013   0.7439
      63             0.6531   0.6921
      64             0.5717   0.6889
      65             0.6283   0.6159
      66             0.5594   0.0000
      67             0.6945   0.7268
      68             0.6393   0.6344
      69             0.6153   0.6812
      70             0.6816   0.5473
      71             0.7164   0.0000
      72             0.6303   0.6662
      73             0.6159   0.6485
      74             0.5809   0.6599
      75             0.6454   0.6751
      76             0.5760   0.7260
      77             0.7057   0.0000
      78             0.6183   0.3692
      79             0.7402   0.0000
      80             0.6036   0.7339
      81             0.6854   0.7189
      82             0.6574   0.7078
      83             0.6818   0.7055
      84             0.6384   0.4803
      85             0.6547   0.7386
      86             0.5926   0.0000
      87             0.5897   0.7636
      88             0.6877   0.7004
      89             0.5498   0.6347
      90             0.6265   0.6134
      91             0.6296   0.7170
      92             0.6715   0.7407
      93             0.6734   0.7251
      94             0.6721   0.6701
      95             0.6223   0.7379
      96             0.6141   0.6956
      97             0.6099   0.5379
      98             0.6217   0.0000
      99             0.6573   0.7695
     100             0.6368   0.6075
     101             0.6830   0.6426
     102             0.6340   0.7027
     103             0.5688   0.5968
     104             0.6263   0.5396
     105             0.7072   0.8206
     106             0.7289   0.7505
     107             0.7118   0.4564
     108             0.7273   0.0000
     109             0.5830   0.6950
     110             0.5921   0.6678
     111             0.5551   0.6403
     112             0.6085   0.7230
     113             0.6340   0.6404
     114             0.6314   0.7946
     115             0.6599   0.7310
     116             0.6829   0.7013
     117             0.6839   0.7020
     118             0.6980   0.7335
     119             0.6247   0.6125
     120             0.7252   0.0000
     121             0.6740   0.6426
     122             0.7053   0.6733
     123             0.6507   0.7568
     124             0.6174   0.7258
     125             0.7096   0.0000
     126             0.7121   0.7116
     127             0.7385   0.6099
     128             0.6532   0.7703
     129             0.6977   0.7626
     130             0.7148   0.6581
     131             0.7483   0.6621
     132             0.6884   0.7744
     133             0.7110   0.0000
     134             0.5861   0.7040
     135             0.6353   0.7271
     136             0.6958   0.7259
     137             0.7078   0.7733
     138             0.6856   0.7828
     139             0.6343   0.7271
     140             0.6464   0.6684
     141             0.6500   0.0000
     142             0.5408   0.6723
     143             0.6275   0.6803
     144             0.6231   0.6529
     145             0.6403   0.7375
     146             0.6252   0.6061
     147             0.6251   0.7388
     148             0.6785   0.7111
     149             0.6258   0.6856
     150             0.6657   0.6821
     151             0.6135   0.6532
     152             0.5980   0.7171
     153             0.6574   0.7352
     154             0.6380   0.7229
     155             0.6957   0.6797
     156             0.6687   0.6588
     157             0.6942   0.6501
     158             0.6419   0.5908
     159             0.5853   0.7479
     160             0.6370   0.7747
     161             0.6883   0.6817
     162             0.6433   0.6259
     163             0.5973   0.7675
     164             0.6765   0.6983
     165             0.6701   0.6900
     166             0.6409   0.6265
     167             0.6290   0.6972
     168             0.6610   0.6832
     169             0.6760   0.6027
     170             0.6088   0.7061
     171             0.5482   0.7044
     172             0.6719   0.0000
     173             0.5881   0.6581
     174             0.5998   0.0000
     175             0.6721   0.7499
     176             0.6061   0.6803
     177             0.5651   0.6195
     178             0.6438   0.0000
     179             0.5726   0.7666
     180             0.5839   0.0000
     181             0.5933   0.7044
     182             0.5622   0.6049
     183             0.6588   0.6707
     184             0.6658   0.7169
     185             0.6022   0.6664
     186             0.6515   0.4422
     187             0.5865   0.6496
     188             0.5552   0.7434
     189             0.6874   0.7161
     190             0.6908   0.6057
     191             0.7002   0.0000
     192             0.6382   0.6605
     193             0.6677   0.5651
     194             0.6328   0.5969
     195             0.6481   0.5747
     196             0.6053   0.6338
     197             0.5731   0.6823
     198             0.6800   0.0000
     199             0.6188   0.7028
     200             0.5809   0.0000
     201             0.6121   0.0000
     202             0.6251   0.6562
     203             0.6108   0.0000
     204             0.6833   0.6405
     205             0.5788   0.7059
     206             0.5560   0.7216
     207             0.5612   0.6162
     208             0.5391   0.6862
     209             0.5749   0.0000
     210             0.6334   0.6354
     211             0.6223   0.6952
     212             0.6420   0.6057
     213             0.7206   0.6433
     214             0.6041   0.0000
     215             0.6682   0.5339
     216             0.6964   0.6443
     217             0.7055   0.7795
     218             0.6367   0.6942
     219             0.6569   0.7603
     220             0.6576   0.0000
     221             0.6371   0.6513
     222             0.7001   0.7207
     223             0.6972   0.7548
     224             0.6964   0.7310
     225             0.7062   0.5656
     226             0.5427   0.7289
     227             0.6518   0.6693
     228             0.5920   0.7488
     229             0.6416   0.6503
     230             0.6539   0.6137
     231             0.6679   0.5803
     232             0.6104   0.7548
     233             0.6748   0.6016
     234             0.7210   0.6921
     235             0.6865   0.0000
     236             0.6459   0.7216
     237             0.6698   0.5813
     238             0.6732   0.6931
     239             0.6911   0.7123
     240             0.7000   0.7078
     241             0.6036   0.7456
     242             0.6767   0.7774
     243             0.6585   0.6803
     244             0.7147   0.7506
     245             0.7213   0.7713
     246             0.7749   0.7708
     247             0.6013   0.5266
     248             0.7031   0.7375
     249             0.6180   0.6781
     250             0.6504   0.7507
     251             0.7371   0.5401
     252             0.6443   0.7579
     253             0.6124   0.7061
     254             0.6455   0.5926
     255             0.6472   0.6290
     256             0.6835   0.6451
     257             0.6640   0.5520
     258             0.6543   0.7122
     259             0.6446   0.0000
     260             0.6811   0.0000
     261             0.6512   0.7438
     262             0.6648   0.7096
     263             0.5851   0.7274
     264             0.6530   0.6161
     265             0.6071   0.7050
     266             0.6250   0.6120
     267             0.5990   0.6438
     268             0.6719   0.6977
     269             0.6865   0.0000
     270             0.6389   0.5680
     271             0.6302   0.7971
     272             0.6019   0.7379
     273             0.6619   0.6947
     274             0.6191   0.6885
     275             0.5997   0.6315
     276             0.5972   0.6601
     277             0.5747   0.6217
     278             0.5916   0.6894
     279             0.6413   0.6496
     280             0.6426   0.5531
     281             0.5910   0.4903
     282             0.5489   0.6798
     283             0.5925   0.6228
     284             0.6391   0.6722
     285             0.5446   0.7673
     286             0.6681   0.0000
     287             0.6557   0.6692
     288             0.6480   0.6571
     289             0.6212   0.6682
     290             0.6557   0.5843
     291             0.5968   0.6793
     292             0.6263   0.0000
     293             0.6577   0.7485
     294             0.7571   0.7381
     295             0.7530   0.7952
     296             0.6364   0.7656
     297             0.6598   0.6495
     298             0.7082   0.7952
     299             0.6757   0.6780
     300             0.7535   0.7792
     301             0.7353   0.6072
     302             0.6749   0.6416
     303             0.6358   0.6817
     304             0.6471   0.7595
     305             0.6337   0.7077
     306             0.6409   0.7132
     307             0.5428   0.7394
     308             0.6261   0.6768
     309             0.6884   0.6673
     310             0.6181   0.0000
     311             0.7142   0.6761
     312             0.6676   0.6839
     313             0.6363   0.7053
     314             0.6591   0.6576
     315             0.7327   0.0000
     316             0.6880   0.5244
     317             0.5990   0.6970
     318             0.5895   0.7242
     319             0.6753   0.0000
     320             0.6144   0.0000
     321             0.5728   0.7485
     322             0.6590   0.6036
     323             0.6207   0.7148
     324             0.5854   0.6609
     325             0.7059   0.7372
     326             0.6549   0.6741
     327             0.6155   0.5839
     328             0.7375   0.7202
     329             0.5954   0.5249
     330             0.7019   0.7414
     331             0.6017   0.7080
     332             0.6211   0.5784
     333             0.6560   0.7732
     334             0.6736   0.7578
     335             0.6711   0.7052
     336             0.6955   0.7072
     337             0.6875   0.7288
     338             0.7541   0.7511
     339             0.7268   0.7636
     340             0.7183   0.5913
     341             0.6807   0.6962
     342             0.6962   0.7300
     343             0.7326   0.6857
     344             0.6230   0.7634
     345             0.6835   0.6468
     346             0.6757   0.6750
     347             0.6965   0.7881
     348             0.6896   0.5430
     349             0.6131   0.6887
     350             0.6893   0.7554
     351             0.6563   0.7030
     352             0.7390   0.7370
     353             0.6278   0.7166
     354             0.5819   0.6537
     355             0.6169   0.7636
     356             0.6273   0.6261
     357             0.6950   0.0000
     358             0.5866   0.7232
     359             0.6354   0.7920
     360             0.6566   0.7336
     361             0.6657   0.7207
     362             0.7030   0.7306
     363             0.6976   0.7253
     364             0.7360   0.0000
     365             0.7052   0.5028
     366             0.5905   0.6426
     367             0.6420   0.6482
     368             0.6973   0.7361
     369             0.6830   0.7209
     370             0.6661   0.6816
     371             0.6330   0.6885
     372             0.7069   0.6904
     373             0.6741   0.7506
 $$
 ********************************************************
 ********************************************************
 $TABLE:  Correlation Residue by Residue (chain B) :
 $GRAPHS: Residue correlation (chain B):   1| 373x-1|1:1,2,3: $$
Residue_number  Correlation_coeff_Main_chain 
 Correlation_coeff_Side_chain $$
ResNo      Main-corr-coeff Side-Corr-coeff $$
       1             0.3631   0.3895
       2             0.7121   0.7106
       3             0.7331   0.4759
       4             0.7167   0.0000
       5             0.7177   0.2443
       6             0.7843   0.7347
       7             0.7728   0.7734
       8             0.7295   0.5816
       9             0.6689   0.7767
      10             0.7001   0.6559
      11             0.6595   0.6796
      12             0.7278   0.7777
      13             0.7383   0.7778
      14             0.7007   0.7180
      15             0.6782   0.8162
      16             0.7575   0.7622
      17             0.6718   0.7814
      18             0.7723   0.6241
      19             0.7941   0.6387
      20             0.7019   0.7610
      21             0.7201   0.7942
      22             0.6816   0.7450
      23             0.8097   0.7024
      24             0.7258   0.7249
      25             0.7619   0.5594
      26             0.7115   0.7390
      27             0.7254   0.6253
      28             0.7174   0.7342
      29             0.6711   0.6036
      30             0.7288   0.8477
      31             0.7560   0.8267
      32             0.7209   0.6660
      33             0.6622   0.7141
      34             0.7005   0.8554
      35             0.7112   0.7198
      36             0.7239   0.7214
      37             0.7405   0.7773
      38             0.7130   0.7061
      39             0.6632   0.6211
      40             0.6676   0.7154
      41             0.7388   0.8001
      42             0.6858   0.5471
      43             0.7520   0.6865
      44             0.7174   0.0000
      45             0.6721   0.7097
      46             0.6820   0.5608
      47             0.6267   0.7562
      48             0.6172   0.6869
      49             0.6339   0.6936
      50             0.6569   0.6730
      51             0.6304   0.8041
      52             0.6968   0.7143
      53             0.6243   0.7498
      54             0.6444   0.6325
      55             0.7295   0.0000
      56             0.6937   0.7506
      57             0.6751   0.7767
      58             0.7499   0.7550
      59             0.7500   0.6168
      60             0.7521   0.7038
      61             0.7946   0.6688
      62             0.7534   0.7870
      63             0.6949   0.6760
      64             0.6547   0.7194
      65             0.6780   0.7471
      66             0.6417   0.0000
      67             0.7475   0.6714
      68             0.7057   0.6954
      69             0.6726   0.5296
      70             0.7149   0.6307
      71             0.7026   0.0000
      72             0.6452   0.6901
      73             0.6686   0.7145
      74             0.6250   0.6963
      75             0.7640   0.6548
      76             0.6823   0.7757
      77             0.7476   0.0000
      78             0.7246   0.6336
      79             0.8048   0.0000
      80             0.7519   0.7898
      81             0.7272   0.7437
      82             0.7841   0.7796
      83             0.7280   0.7094
      84             0.7014   0.2717
      85             0.6662   0.8091
      86             0.7229   0.0000
      87             0.7026   0.8092
      88             0.7126   0.7411
      89             0.6354   0.7219
      90             0.7238   0.6769
      91             0.6627   0.7379
      92             0.6983   0.7571
      93             0.6383   0.7530
      94             0.6869   0.6382
      95             0.5771   0.7914
      96             0.6734   0.7004
      97             0.6331   0.6117
      98             0.6080   0.0000
      99             0.6706   0.7716
     100             0.6937   0.5104
     101             0.7064   0.6130
     102             0.6859   0.5104
     103             0.5316   0.5635
     104             0.6997   0.7180
     105             0.6831   0.8192
     106             0.8362   0.7819
     107             0.7127   0.3076
     108             0.7621   0.0000
     109             0.6610   0.7000
     110             0.5921   0.7247
     111             0.6064   0.6288
     112             0.6328   0.7303
     113             0.6659   0.6559
     114             0.6385   0.6755
     115             0.7105   0.7741
     116             0.7086   0.7709
     117             0.7489   0.7093
     118             0.7909   0.6688
     119             0.7204   0.7333
     120             0.7524   0.0000
     121             0.7311   0.7300
     122             0.7270   0.7327
     123             0.7155   0.7839
     124             0.6570   0.5923
     125             0.7913   0.0000
     126             0.7227   0.7596
     127             0.7046   0.7036
     128             0.7850   0.7609
     129             0.6527   0.7251
     130             0.7859   0.6814
     131             0.7560   0.7853
     132             0.7720   0.7287
     133             0.7680   0.0000
     134             0.7357   0.6121
     135             0.8233   0.7745
     136             0.6870   0.7193
     137             0.7131   0.8103
     138             0.7184   0.8008
     139             0.6694   0.7663
     140             0.6508   0.7321
     141             0.7313   0.0000
     142             0.6084   0.6821
     143             0.6811   0.7083
     144             0.6086   0.7426
     145             0.7283   0.7860
     146             0.6950   0.5683
     147             0.7615   0.7690
     148             0.6809   0.7482
     149             0.6957   0.6722
     150             0.7686   0.6851
     151             0.7088   0.5818
     152             0.6618   0.7242
     153             0.6941   0.7434
     154             0.7099   0.7118
     155             0.7246   0.6924
     156             0.6708   0.7108
     157             0.7100   0.7075
     158             0.7303   0.5617
     159             0.6841   0.7813
     160             0.7143   0.6809
     161             0.7602   0.5383
     162             0.7645   0.5158
     163             0.7351   0.8469
     164             0.6511   0.7731
     165             0.6697   0.7928
     166             0.7333   0.7633
     167             0.7406   0.6389
     168             0.6794   0.6957
     169             0.6912   0.7150
     170             0.5822   0.7397
     171             0.4958   0.6460
     172             0.6941   0.0000
     173             0.6744   0.4818
     174             0.6938   0.0000
     175             0.6518   0.7342
     176             0.6139   0.7248
     177             0.6241   0.6005
     178             0.5823   0.0000
     179             0.5259   0.7720
     180             0.5526   0.0000
     181             0.5765   0.6440
     182             0.6066   0.5701
     183             0.6440   0.5955
     184             0.7498   0.4906
     185             0.6820   0.6981
     186             0.7034   0.6422
     187             0.6672   0.6800
     188             0.6210   0.7031
     189             0.6220   0.7599
     190             0.6959   0.6821
     191             0.7267   0.0000
     192             0.6634   0.5796
     193             0.6800   0.7203
     194             0.6382   0.6162
     195             0.7208   0.5187
     196             0.6964   0.7216
     197             0.6609   0.7062
     198             0.6801   0.0000
     199             0.6469   0.7231
     200             0.6146   0.0000
     201             0.6239   0.0000
     202             0.6025   0.6578
     203             0.5535   0.0000
     204             0.6178   0.6570
     205             0.6145   0.6781
     206             0.5296   0.6705
     207             0.6463   0.6100
     208             0.5809   0.7248
     209             0.5403   0.0000
     210             0.6664   0.6557
     211             0.6637   0.5889
     212             0.7572   0.5399
     213             0.6941   0.6851
     214             0.6637   0.0000
     215             0.7201   0.6229
     216             0.7512   0.6754
     217             0.7207   0.7657
     218             0.6085   0.6544
     219             0.7077   0.6473
     220             0.7097   0.0000
     221             0.7503   0.6993
     222             0.6962   0.6818
     223             0.7449   0.7314
     224             0.6636   0.7286
     225             0.6549   0.5226
     226             0.6634   0.7491
     227             0.6318   0.7423
     228             0.6372   0.7079
     229             0.6340   0.5845
     230             0.6855   0.6873
     231             0.6326   0.6721
     232             0.7099   0.6354
     233             0.7200   0.7379
     234             0.7360   0.7205
     235             0.7348   0.0000
     236             0.6348   0.6206
     237             0.7237   0.6492
     238             0.6660   0.6499
     239             0.6950   0.6811
     240             0.7500   0.7148
     241             0.6336   0.7915
     242             0.7608   0.7448
     243             0.7100   0.7791
     244             0.7046   0.7272
     245             0.6859   0.7725
     246             0.7625   0.7130
     247             0.6248   0.6536
     248             0.7119   0.7179
     249             0.6193   0.6808
     250             0.5981   0.6976
     251             0.7019   0.7806
     252             0.6834   0.7639
     253             0.6636   0.7286
     254             0.5995   0.6701
     255             0.7380   0.6331
     256             0.6906   0.7019
     257             0.6008   0.5344
     258             0.7225   0.5607
     259             0.6926   0.0000
     260             0.6367   0.0000
     261             0.6077   0.7453
     262             0.6447   0.7147
     263             0.6696   0.7436
     264             0.5980   0.6041
     265             0.6971   0.6694
     266             0.6523   0.6485
     267             0.6343   0.6839
     268             0.6466   0.6839
     269             0.7300   0.0000
     270             0.6289   0.5943
     271             0.7150   0.6706
     272             0.6183   0.6747
     273             0.6575   0.6433
     274             0.6523   0.6890
     275             0.5825   0.7003
     276             0.6486   0.5996
     277             0.5551   0.6656
     278             0.6589   0.6750
     279             0.5974   0.6665
     280             0.6000   0.5038
     281             0.6076   0.5513
     282             0.5373   0.6287
     283             0.6153   0.6832
     284             0.6008   0.6989
     285             0.6651   0.7309
     286             0.6617   0.0000
     287             0.5802   0.6486
     288             0.6337   0.6787
     289             0.6707   0.6498
     290             0.6722   0.6350
     291             0.6256   0.6947
     292             0.5975   0.0000
     293             0.7283   0.6956
     294             0.6865   0.7675
     295             0.7589   0.6935
     296             0.6216   0.6362
     297             0.7020   0.7172
     298             0.7404   0.7895
     299             0.7822   0.7698
     300             0.6351   0.7662
     301             0.7761   0.6201
     302             0.6849   0.6244
     303             0.7124   0.6919
     304             0.7237   0.7926
     305             0.6209   0.7059
     306             0.6573   0.7211
     307             0.5463   0.7171
     308             0.7106   0.6650
     309             0.7061   0.7658
     310             0.6121   0.0000
     311             0.7015   0.7244
     312             0.6869   0.6811
     313             0.7006   0.7369
     314             0.7177   0.6884
     315             0.7612   0.0000
     316             0.7251   0.1966
     317             0.6957   0.6616
     318             0.6817   0.7241
     319             0.7062   0.0000
     320             0.6191   0.0000
     321             0.6682   0.7449
     322             0.5944   0.6458
     323             0.7083   0.6516
     324             0.7149   0.7815
     325             0.7289   0.7767
     326             0.6773   0.7344
     327             0.6575   0.7060
     328             0.7565   0.7679
     329             0.6150   0.4472
     330             0.6535   0.7348
     331             0.5972   0.7465
     332             0.6013   0.6190
     333             0.6563   0.7923
     334             0.6971   0.7996
     335             0.7203   0.7665
     336             0.7596   0.7522
     337             0.7361   0.6980
     338             0.7110   0.5067
     339             0.7591   0.8029
     340             0.6884   0.6481
     341             0.7453   0.6952
     342             0.6884   0.7644
     343             0.7319   0.7728
     344             0.6761   0.7190
     345             0.7107   0.7461
     346             0.6633   0.7189
     347             0.7632   0.8126
     348             0.6927   0.6080
     349             0.7201   0.7127
     350             0.6907   0.7943
     351             0.6815   0.7819
     352             0.7383   0.7433
     353             0.6669   0.7454
     354             0.6307   0.6599
     355             0.6714   0.7981
     356             0.7364   0.7039
     357             0.7032   0.0000
     358             0.7188   0.7608
     359             0.6715   0.8301
     360             0.7391   0.7657
     361             0.6997   0.6485
     362             0.6912   0.7409
     363             0.7489   0.6690
     364             0.7397   0.0000
     365             0.7028   0.6205
     366             0.6999   0.6612
     367             0.6507   0.6187
     368             0.6848   0.7073
     369             0.6800   0.7655
     370             0.6849   0.6777
     371             0.7548   0.7467
     372             0.7070   0.6929
     373             0.7686   0.7493
     374            -0.1018   0.0000
     375             0.0395   0.0000
     376             0.2012   0.0000
     377             0.2487   0.0000
     378            -0.0141   0.0000
     379             0.2378   0.0000
     380             0.3854   0.0000
     381             0.0137   0.0000
     382             0.2642   0.0000
     383             0.3140   0.0000
     384             0.5620   0.0000
     385             0.3658   0.0000
     386             0.5882   0.0000
     387             0.2507   0.0000
     388             0.3420   0.0000
     389             0.1048   0.0000
     390             0.0236   0.0000
     391             0.4164   0.0000
     392             0.6077   0.0000
     393             0.1038   0.0000
     394             0.2296   0.0000
     395             0.5937   0.0000
     396             0.6276   0.0000
     397             0.4435   0.0000
     398            -0.1507   0.0000
     399             0.2648   0.0000
     400             0.1398   0.0000
     401            -0.1026   0.0000
     402             0.3961   0.0000
     403             0.4635   0.0000
     404            -0.1034   0.0000
     405             0.1798   0.0000
     406             0.4367   0.0000
     407             0.4566   0.0000
     408            -0.2901   0.0000
     409             0.5491   0.0000
     410             0.2386   0.0000
     411             0.5731   0.0000
     412             0.2836   0.0000
     413             0.4502   0.0000
     414             0.4321   0.0000
     415             0.3392   0.0000
     416             0.3865   0.0000
     417             0.1051   0.0000
     418             0.4318   0.0000
     419             0.6712   0.0000
     420             0.1950   0.0000
     421             0.5592   0.0000
     422             0.0197   0.0000
     423             0.2673   0.0000
     424             0.2809   0.0000
     425             0.3358   0.0000
     426             0.5541   0.0000
     427             0.2166   0.0000
     428             0.2419   0.0000
     429             0.4553   0.0000
     430             0.2187   0.0000
     431             0.4597   0.0000
     432             0.3852   0.0000
     433             0.2906   0.0000
     434             0.0797   0.0000
     435            -0.1998   0.0000
     436             0.1178   0.0000
     437             0.2554   0.0000
     438             0.3119   0.0000
     439             0.3629   0.0000
     440             0.4539   0.0000
     441             0.6601   0.0000
     442             0.1887   0.0000
     443             0.0385   0.0000
     444             0.6831   0.0000
     445             0.3094   0.0000
     446             0.3771   0.0000
     447             0.3752   0.0000
     448            -0.0856   0.0000
     449             0.2570   0.0000
     450             0.3655   0.0000
     451             0.5246   0.0000
     452             0.6064   0.0000
     453             0.3399   0.0000
     454             0.2919   0.0000
     455            -0.1429   0.0000
     456             0.0625   0.0000
     457             0.3749   0.0000
     458             0.3804   0.0000
     459            -0.0045   0.0000
     460             0.2151   0.0000
     461             0.4076   0.0000
     462             0.4607   0.0000
     463             0.1886   0.0000
     464             0.3482   0.0000
     465             0.1666   0.0000
     466             0.5638   0.0000
     467             0.3035   0.0000
     468            -0.0135   0.0000
     469             0.2016   0.0000
     470             0.4303   0.0000
     471             0.2716   0.0000
     472             0.4407   0.0000
     473             0.1417   0.0000
     474             0.1762   0.0000
     475             0.0868   0.0000
     476             0.1229   0.0000
     477             0.2022   0.0000
     478             0.0942   0.0000
     479            -0.1254   0.0000
     480            -0.0070   0.0000
     481             0.4608   0.0000
     482             0.0890   0.0000
     483             0.0411   0.0000
     484             0.5419   0.0000
     485             0.3559   0.0000
     486             0.4501   0.0000
     487            -0.3155   0.0000
     488             0.4822   0.0000
     489             0.1676   0.0000
     490            -0.1092   0.0000
     491             0.1435   0.0000
     492             0.1761   0.0000
     493             0.0354   0.0000
     494             0.2388   0.0000
     495             0.4964   0.0000
     496            -0.0025   0.0000
     497             0.3470   0.0000
     498            -0.1625   0.0000
     499             0.1370   0.0000
     500             0.5827   0.0000
     501             0.6266   0.0000
     502             0.4294   0.0000
     503             0.3410   0.0000
     504             0.2334   0.0000
     505             0.3951   0.0000
     506             0.6054   0.0000
     507             0.5189   0.0000
     508             0.4444   0.0000
     509             0.2236   0.0000
     510             0.1326   0.0000
     511            -0.0944   0.0000
     512             0.6874   0.0000
     513             0.0109   0.0000
     514             0.2637   0.0000
     515             0.0725   0.0000
     516             0.1930   0.0000
     517             0.0996   0.0000
     518             0.3853   0.0000
     519             0.2633   0.0000
     520             0.3095   0.0000
     521             0.2596   0.0000
     522             0.4269   0.0000
     523             0.1241   0.0000
     524             0.3222   0.0000
     525             0.6307   0.0000
     526             0.4648   0.0000
     527            -0.0846   0.0000
     528             0.3729   0.0000
     529             0.7391   0.0000
     530             0.3375   0.0000
     531             0.4174   0.0000
     532             0.1076   0.0000
     533             0.1452   0.0000
     534             0.7721   0.0000
     535             0.0301   0.0000
     536             0.7587   0.0000
     537             0.2016   0.0000
     538             0.0936   0.0000
     539             0.6244   0.0000
     540             0.2469   0.0000
     541             0.2086   0.0000
     542             0.2621   0.0000
     543             0.1030   0.0000
     544             0.3563   0.0000
     545             0.2186   0.0000
     546             0.6358   0.0000
     547             0.3513   0.0000
     548            -0.2868   0.0000
     549             0.4546   0.0000
     550             0.1289   0.0000
     551            -0.0183   0.0000
     552             0.5492   0.0000
     553             0.6077   0.0000
     554            -0.0526   0.0000
     555             0.2775   0.0000
     556             0.4478   0.0000
     557             0.2631   0.0000
     558             0.6205   0.0000
     559             0.4947   0.0000
     560             0.2328   0.0000
     561             0.1509   0.0000
     562             0.5840   0.0000
     563             0.2040   0.0000
     564             0.2232   0.0000
     565             0.2484   0.0000
     566             0.3931   0.0000
     567            -0.3575   0.0000
     568             0.4046   0.0000
     569             0.3569   0.0000
     570             0.1356   0.0000
     571             0.4503   0.0000
     572             0.1405   0.0000
     573             0.2103   0.0000
     574             0.1969   0.0000
     575             0.0253   0.0000
     576             0.1629   0.0000
     577             0.7324   0.0000
     578             0.5651   0.0000
     579             0.6718   0.0000
     580             0.2170   0.0000
     581             0.2968   0.0000
     582             0.4525   0.0000
     583             0.3188   0.0000
     584             0.1796   0.0000
     585             0.1768   0.0000
     586             0.5833   0.0000
     587             0.2097   0.0000
     588             0.4577   0.0000
     589             0.2654   0.0000
     590             0.2692   0.0000
     591             0.3237   0.0000
     592             0.6212   0.0000
     593             0.2709   0.0000
     594             0.3161   0.0000
     595             0.4652   0.0000
     596             0.0933   0.0000
     597             0.3600   0.0000
     598             0.5655   0.0000
     599             0.2206   0.0000
     600             0.0529   0.0000
     601             0.2873   0.0000
     602             0.4133   0.0000
     603             0.4424   0.0000
     604             0.0151   0.0000
     605             0.1002   0.0000
     606             0.5634   0.0000
     607            -0.0249   0.0000
     608             0.2286   0.0000
     609             0.4750   0.0000
     610             0.2873   0.0000
     611             0.3246   0.0000
     612             0.1750   0.0000
     613             0.2472   0.0000
     614             0.5520   0.0000
     615             0.4735   0.0000
     616             0.4782   0.0000
     617             0.0237   0.0000
     618             0.3163   0.0000
     619             0.4963   0.0000
     620             0.2784   0.0000
     621             0.2519   0.0000
     622             0.4786   0.0000
     623             0.5085   0.0000
     624             0.3401   0.0000
     625             0.4493   0.0000
     626             0.3145   0.0000
     627             0.2832   0.0000
     628            -0.0884   0.0000
     629             0.4290   0.0000
     630             0.3024   0.0000
     631             0.2679   0.0000
     632             0.2424   0.0000
     633             0.4664   0.0000
     634            -0.0646   0.0000
     635             0.0341   0.0000
     636             0.2065   0.0000
     637             0.6114   0.0000
     638             0.7322   0.0000
     639             0.2167   0.0000
     640            -0.1413   0.0000
     641            -0.0023   0.0000
     727             0.0000   0.6124
     777             0.0000   0.5542
     827             0.0000   0.6313
     877             0.0000   0.4967
     927             0.0000   0.5758
     928             0.0000   0.6363
    1302             0.0000   0.6685
    1303             0.0000   0.6555
  $$
 Total:              0.6503   0.6687
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 OVERLAPMAP:   Normal termination 
Times: User:       0.1s System:    0.0s Elapsed:     0:00  
</pre>
</html>
<!--SUMMARY_END--></FONT></B>

#CCP4I TERMINATION STATUS 1 
#CCP4I TERMINATION TIME 07 Dec 2006  10:47:37
#CCP4I MESSAGE Task completed successfully