#CCP4I VERSION CCP4Interface 1.3.9 #CCP4I SCRIPT LOG patterson #CCP4I DATE 12 Jun 2003 10:00:53 #CCP4I USER mgwt #CCP4I PROJECT 2003test #CCP4I JOB_ID 13 #CCP4I SCRATCH /tmp/mgwt #CCP4I HOSTNAME bragg3 #CCP4I PID 4113 




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 ### CCP4 4.2: FFT                version 4.2       : 31/07/02##
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 User: mgwt  Run date: 12/ 6/03  Run time:10:00:53


 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.



 Data line--- title anomalous patterson for domain Hg H3 exclude batch 74 (tutorial step 120)
 Data line--- PATTERSON
 Data line--- scale F2 0.000001


  Scale factor and Temperature factor for       F2       0.0000   0.0000
 Data line--- exclude          sig1 0.0     sig2 3.0     diff 9999.0
 Data line--- labin    F1=DANO_Hg SIG1=SIGDANO_Hg
 Data line--- end

  (Q)QOPEN: file opened on unit  1      Status: READONLY

 Logical Name: HKLIN      Filename: /y/people/mgwt/TEST/hg_a_1to84_h3_scala2.mtz


 HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 MOSFLM into SCALA _ domain mercury H3.
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 HypF /
          Hg
             58.4407   58.4407  156.1607   90.0000   90.0000  120.0000
             0.99970
 
 * Number of Columns =  18
 
 * Number of Reflections =   8930
 
 * Missing value set to NaN in input mtz  file
 
 * HISTORY for current MTZ file :
 
 From TRUNCATE, 19/ 5/03 12:19:06
 From SCALA: run at 12:19:05 on 19/ 5/03
 From SORTMTZ, 19/ 5/03 12:18:55  using keys: H K L M/ISYM BATCH
  From MOSFLM run on 19/ 5/03
 
 * Column Labels :
 
 H K L F_Hg SIGF_Hg DANO_Hg SIGDANO_Hg F_Hg(+) SIGF_Hg(+) F_Hg(-) SIGF_Hg(-)
 IMEAN_Hg SIGIMEAN_Hg I_Hg(+) SIGI_Hg(+) I_Hg(-) SIGI_Hg(-) ISYM_Hg
 
 * Column Types :
 
 H H H F Q D Q G L G L J Q K M K M Y
 
 * Associated datasets :
 
    1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1   1
 
 * Cell Dimensions :
 
    58.4407   58.4407  156.1607   90.0000   90.0000  120.0000
 
 *  Resolution Range :
 
      0.00117     0.19322      (   29.235 -     2.275 A )
 
 * Sort Order :
 
      1     2     3     4     5
 
 * Space group = H3  (number   146)
 
  PATTERSON calculated - 
  ** All translational elements of symmetry set to zero **


Symmetry operators:   1: X,   Y,   Z:    2:-Y,   X-Y,   Z
 Harker Vector:  2     X+ Y,  -X+2Y,  0
 Harker Section is:  Z  =   0.00

 Harker vector Matrix:
          1.00  1.00  0.00  0.00
         -1.00  2.00  0.00  0.00
          0.00  0.00  0.00  0.00
          0.00  0.00  0.00  0.00


Symmetry operators:   1: X,   Y,   Z:    3:-X+ Y,  -X,   Z
 Harker Vector:  3     2X-Y,   X+ Y,  0
 Harker Section is:  Z  =   0.00

 Harker vector Matrix:
          2.00 -1.00  0.00  0.00
          1.00  1.00  0.00  0.00
          0.00  0.00  0.00  0.00
          0.00  0.00  0.00  0.00

 Patterson spacegroup is H-3, number    148


 FORMATTED      OLD     file opened on unit  24

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      OLD     file opened on unit  49

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib


 ***  Calculation symmetry using space-group CalcSpaceGroup    2 ***

 FORMATTED      OLD     file opened on unit  24

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib


  In PGDEFN: Nsym =      2
   Number of primitive symmetry operators       2
   Number of  symmetry operators                2
   The point group for these symmetry operators is PG1
  Resorted symmetry( all primitives first)      1
      1.000     0.000     0.000     0.000
      0.000     1.000     0.000     0.000
      0.000     0.000     1.000     0.000
      0.000     0.000     0.000     1.000
  Resorted symmetry( all primitives first)      2
     -1.000     0.000     0.000     0.000
      0.000    -1.000     0.000     0.000
      0.000     0.000    -1.000     0.000
      0.000     0.000     0.000     1.000
  **** ICENTR   gives  axis of centering *****
 
 
   No centering              (P spacegroups)
 
 
 
 *** KLASS: a crystal class name used in MDF files ***
 
 
   TRICLINIC       1_BAR (PG1)       sgs  1

 FORMATTED      OLD     file opened on unit  24

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib


 * Input Program Labels :
 
 H K L A B F1 SIG1 PHI F2 SIG2 FH PHIH W DANO W2 PHI2 FREE I SIGI
 
 * Input File Labels :
 
 H K L F_Hg SIGF_Hg DANO_Hg SIGDANO_Hg F_Hg(+) SIGF_Hg(+) F_Hg(-) SIGF_Hg(-)
 IMEAN_Hg SIGIMEAN_Hg I_Hg(+) SIGI_Hg(+) I_Hg(-) SIGI_Hg(-) ISYM_Hg
 
 * Lookup Table : the number indicates the input column no.
 * Array element n corresponds to the nth program label
 
     1    2    3    0    0    6    7    0    0    0    0    0    0    0    0
     0    0    0    0
 
  FREE column NOT assigned


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


 Patterson synthesis: ( k1 * F1)**2

    F1   =  DANO_Hg  checked by SIG1 = SIGDANO_Hg



 Resolution limits:     29.24     2.27
 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  **


 *** reflections excluded ***

                     if |F2| <    3.0* |sd(F2)|
                     if  differences  |F1-F2| >       9999.00



  PATTERSON calculated - amplitudes used = F1 squared -
  ** All translational elements of symmetry set to zero **

 Patterson spacegroup is H-3, number    148




 Number of symmetry and primitive operations =  18   3 Space-group for FFT =   1  True space-group = 148 List terms gt     0
 Sym reset
    1.00    0.00    0.00    0.00   0
    0.00    1.00    0.00    0.00   0
    0.00    0.00    1.00    0.00   0

 Sym reset
    0.00   -1.00    0.00    0.00   0
    1.00   -1.00    0.00    0.00   0
    0.00    0.00    1.00    0.00   0

 Sym reset
   -1.00    1.00    0.00    0.00   0
   -1.00    0.00    0.00    0.00   0
    0.00    0.00    1.00    0.00   0

 Sym reset
   -1.00    0.00    0.00    0.00   0
    0.00   -1.00    0.00    0.00   0
    0.00    0.00   -1.00    0.00   0

 Sym reset
    0.00    1.00    0.00    0.00   0
   -1.00    1.00    0.00    0.00   0
    0.00    0.00   -1.00    0.00   0

 Sym reset
    1.00   -1.00    0.00    0.00   0
    1.00    0.00    0.00    0.00   0
    0.00    0.00   -1.00    0.00   0

 Sym reset
    1.00    0.00    0.00    0.00   0
    0.00    1.00    0.00    0.00   0
    0.00    0.00    1.00    0.00   0

 Sym reset
    0.00   -1.00    0.00    0.00   0
    1.00   -1.00    0.00    0.00   0
    0.00    0.00    1.00    0.00   0

 Sym reset
   -1.00    1.00    0.00    0.00   0
   -1.00    0.00    0.00    0.00   0
    0.00    0.00    1.00    0.00   0

 Sym reset
   -1.00    0.00    0.00    0.00   0
    0.00   -1.00    0.00    0.00   0
    0.00    0.00   -1.00    0.00   0

 Sym reset
    0.00    1.00    0.00    0.00   0
   -1.00    1.00    0.00    0.00   0
    0.00    0.00   -1.00    0.00   0

 Sym reset
    1.00   -1.00    0.00    0.00   0
    1.00    0.00    0.00    0.00   0
    0.00    0.00   -1.00    0.00   0

 Sym reset
    1.00    0.00    0.00    0.00   0
    0.00    1.00    0.00    0.00   0
    0.00    0.00    1.00    0.00   0

 Sym reset
    0.00   -1.00    0.00    0.00   0
    1.00   -1.00    0.00    0.00   0
    0.00    0.00    1.00    0.00   0

 Sym reset
   -1.00    1.00    0.00    0.00   0
   -1.00    0.00    0.00    0.00   0
    0.00    0.00    1.00    0.00   0

 Sym reset
   -1.00    0.00    0.00    0.00   0
    0.00   -1.00    0.00    0.00   0
    0.00    0.00   -1.00    0.00   0

 Sym reset
    0.00    1.00    0.00    0.00   0
   -1.00    1.00    0.00    0.00   0
    0.00    0.00   -1.00    0.00   0

 Sym reset
    1.00   -1.00    0.00    0.00   0
    1.00    0.00    0.00    0.00   0
    0.00    0.00   -1.00    0.00   0


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


 ** The limits of the map have been set to those of
 the CCP4 asymmetric unit for spacegroup    1

    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= Z,  z= Y


  (Q)QOPEN: file opened on unit  2      Status: UNKNOWN

 Logical Name: FFTHKLSCR      Filename: /tmp/mgwt/fft_IO4.04115



 Indices should be permuted by FFT to order  h   l   k



        3 sort keys, in columns    1   3   2



  ****  Largest F Value *** Reflection   2  5 24        8265.13

                                         Mean F          478.86

    21606 records passed to sort
    21606 records output

  (Q)QOPEN: file opened on unit  1      Status: READONLY

 Logical Name: FFTHKLSCR      Filename: /tmp/mgwt/fft_IO4.04115


 * Input Program Labels :
 
 H K L A B
 
 * Input File Labels :
 
 H K L A B
 
 * Lookup Table : the number indicates the input column no.
 * Array element n corresponds to the nth program label
 
     1    2    3    4    5
 
 Before permutation :
           Maximum indices hkl ...................   25   25   68
           Sampling intervals on xyz .............   78   78  204
           Map limits in grid points on xyz ......    0   77       0   77       0  203

 Binary map will be written to stream   1

 Data is assumed to be sorted
 After permutation :
           Maximum indices hkl ...................   25   68   25
           Sampling intervals on xyz .............   78  204   78
           Map limits in grid points on xyz ......    0   77       0  203       0   77



                              Fourier synthesis for space-group P1

 1000000

           Size of working array (words) ...................... 1000000
           Number of layers of h in each pass (P1) ............      51
           Number of map sections in each pass (P2) ...........     164


  (Q)QOPEN: file opened on unit  2      Status: SCRATCH

 Logical Name: DISKIO1      Filename: /tmp/mgwt/fft_IO1.04115




  ****  Largest F Value *** Reflection   2  5 24        8265.13

                                         Mean F          478.86

      21606 Structure factors used out of 21606 on the input file.    Limits on h are   -25   25

  (Q)QOPEN: file opened on unit  3      Status: UNKNOWN

 Logical Name: MAPOUT      Filename: /y/people/mgwt/work/hg_a_1to84_h3_patterson1.map



   File name for output map file on unit   1 : /y/people/mgwt/work/hg_a_1to84_h3_patterson1.map
      logical name MAPOUT


 FORMATTED      OLD     file opened on unit   4

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib


 F000 =    0.000E+00          V =    4.619E+05

 Section axis is Z

 Binary output has Y running fastest, X next
  Section Z =   0 minimum rho =        -4.9494 at X =   0 Y =  75 maximum rho =        44.8003 at X =   0 Y =   0
  Section Z =   1 minimum rho =        -3.9369 at X =  77 Y =  75 maximum rho =        33.4390 at X =   0 Y =   0
  Section Z =   2 minimum rho =        -1.8771 at X =  77 Y =  75 maximum rho =        11.7765 at X =   0 Y =   0
  Section Z =   3 minimum rho =        -1.3616 at X =  77 Y =  76 maximum rho =         2.2082 at X =   1 Y =  75
  Section Z =   4 minimum rho =        -1.0130 at X =   0 Y =   0 maximum rho =         1.2167 at X =   3 Y =  67
  Section Z =   5 minimum rho =        -1.1050 at X =  10 Y =  29 maximum rho =         1.2385 at X =  67 Y =  73
  Section Z =   6 minimum rho =        -1.2592 at X =  10 Y =  29 maximum rho =         1.9128 at X =  41 Y =   4
  Section Z =   7 minimum rho =        -1.1817 at X =  75 Y =  41 maximum rho =         3.1713 at X =  41 Y =  37
  Section Z =   8 minimum rho =        -1.0885 at X =   1 Y =  62 maximum rho =         3.1502 at X =  41 Y =  37
  Section Z =   9 minimum rho =        -1.1061 at X =  34 Y =  58 maximum rho =         1.4889 at X =  74 Y =  37
  Section Z =  10 minimum rho =        -1.0788 at X =  34 Y =  58 maximum rho =         1.0727 at X =  10 Y =  31
  Section Z =  11 minimum rho =        -1.1431 at X =  59 Y =  52 maximum rho =         1.2635 at X =  27 Y =  46
  Section Z =  12 minimum rho =        -0.9486 at X =  26 Y =   7 maximum rho =         1.6110 at X =  24 Y =  26
  Section Z =  13 minimum rho =        -0.8676 at X =  12 Y =  65 maximum rho =         1.9112 at X =   2 Y =  54
  Section Z =  14 minimum rho =        -1.0079 at X =  20 Y =  19 maximum rho =         1.4148 at X =   1 Y =  54
  Section Z =  15 minimum rho =        -0.9850 at X =   8 Y =  21 maximum rho =         0.9783 at X =  29 Y =  65
  Section Z =  16 minimum rho =        -1.0522 at X =  57 Y =  65 maximum rho =         1.2800 at X =   0 Y =   0
  Section Z =  17 minimum rho =        -1.0606 at X =  19 Y =  39 maximum rho =         1.1397 at X =   0 Y =   0
  Section Z =  18 minimum rho =        -0.9292 at X =  33 Y =  13 maximum rho =         1.1066 at X =  62 Y =  40
  Section Z =  19 minimum rho =        -0.8949 at X =  33 Y =  13 maximum rho =         1.5438 at X =  45 Y =  13
  Section Z =  20 minimum rho =        -1.1586 at X =  41 Y =  25 maximum rho =         1.4435 at X =  48 Y =  11
  Section Z =  21 minimum rho =        -1.1628 at X =  13 Y =  12 maximum rho =         1.1828 at X =  67 Y =  37
  Section Z =  22 minimum rho =        -1.0128 at X =  41 Y =  18 maximum rho =         1.0554 at X =   0 Y =   0
  Section Z =  23 minimum rho =        -1.1578 at X =  41 Y =  18 maximum rho =         1.1363 at X =   0 Y =   0
  Section Z =  24 minimum rho =        -0.9798 at X =  69 Y =  64 maximum rho =         0.9517 at X =   6 Y =  74
  Section Z =  25 minimum rho =        -0.9019 at X =  39 Y =  24 maximum rho =         0.8818 at X =  52 Y =  26
  Section Z =  26 minimum rho =        -0.8426 at X =  21 Y =  45 maximum rho =         1.0571 at X =  52 Y =  26
  Section Z =  27 minimum rho =        -0.8233 at X =  21 Y =  44 maximum rho =         1.0520 at X =  52 Y =  26
  Section Z =  28 minimum rho =        -0.8781 at X =  58 Y =  35 maximum rho =         0.9182 at X =  32 Y =   8
  Section Z =  29 minimum rho =        -0.9480 at X =  19 Y =  69 maximum rho =         0.9135 at X =  29 Y =  26
  Section Z =  30 minimum rho =        -0.9197 at X =  25 Y =  43 maximum rho =         0.8281 at X =  19 Y =  48
  Section Z =  31 minimum rho =        -0.9487 at X =  26 Y =  43 maximum rho =         1.0807 at X =  14 Y =  28
  Section Z =  32 minimum rho =        -0.8689 at X =  35 Y =   2 maximum rho =         1.4042 at X =  14 Y =  28
  Section Z =  33 minimum rho =        -0.9409 at X =  51 Y =  41 maximum rho =         1.1816 at X =  14 Y =  28
  Section Z =  34 minimum rho =        -0.8564 at X =   2 Y =  63 maximum rho =         0.6644 at X =  27 Y =  42
  Section Z =  35 minimum rho =        -0.9409 at X =   1 Y =  63 maximum rho =         1.1816 at X =  38 Y =  40
  Section Z =  36 minimum rho =        -0.8689 at X =  17 Y =  24 maximum rho =         1.4042 at X =   2 Y =  40
  Section Z =  37 minimum rho =        -0.9487 at X =  35 Y =  52 maximum rho =         1.0807 at X =  38 Y =  76
  Section Z =  38 minimum rho =        -0.9197 at X =  17 Y =  44 maximum rho =         0.8281 at X =  33 Y =  56
  Section Z =  39 minimum rho =        -0.9480 at X =  33 Y =  35 maximum rho =         0.9135 at X =  23 Y =   0
  Section Z =  40 minimum rho =        -0.8781 at X =  72 Y =  69 maximum rho =         0.9182 at X =  20 Y =  18
  Section Z =  41 minimum rho =        -0.8233 at X =  18 Y =  49 maximum rho =         1.0520 at X =   0 Y =   0
  Section Z =  42 minimum rho =        -0.8426 at X =  28 Y =  47 maximum rho =         1.0571 at X =   0 Y =   0
  Section Z =  43 minimum rho =        -0.9019 at X =  67 Y =  65 maximum rho =         0.8818 at X =   0 Y =   0
  Section Z =  44 minimum rho =        -0.9798 at X =  57 Y =  17 maximum rho =         0.9517 at X =  62 Y =  32
  Section Z =  45 minimum rho =        -1.1578 at X =  11 Y =   8 maximum rho =         1.1363 at X =  52 Y =  26
  Section Z =  46 minimum rho =        -1.0128 at X =  11 Y =   8 maximum rho =         1.0554 at X =  52 Y =  26
  Section Z =  47 minimum rho =        -1.1628 at X =  64 Y =  25 maximum rho =         1.1828 at X =   4 Y =  15
  Section Z =  48 minimum rho =        -1.1586 at X =  77 Y =  10 maximum rho =         1.4435 at X =   4 Y =  15
  Section Z =  49 minimum rho =        -0.8949 at X =  65 Y =   6 maximum rho =         1.5438 at X =   7 Y =  13
  Section Z =  50 minimum rho =        -0.9292 at X =  72 Y =  59 maximum rho =         1.1066 at X =  14 Y =   4
  Section Z =  51 minimum rho =        -1.0606 at X =  32 Y =  45 maximum rho =         1.1397 at X =  52 Y =  26
  Section Z =  52 minimum rho =        -1.0522 at X =  39 Y =  34 maximum rho =         1.2800 at X =  52 Y =  26
  Section Z =  53 minimum rho =        -0.9850 at X =  73 Y =  39 maximum rho =         0.9783 at X =  23 Y =  39
  Section Z =  54 minimum rho =        -1.0079 at X =  53 Y =  46 maximum rho =         1.4148 at X =  28 Y =   1
  Section Z =  55 minimum rho =        -0.8676 at X =  40 Y =  39 maximum rho =         1.9112 at X =  50 Y =  50
  Section Z =  56 minimum rho =        -0.9486 at X =  26 Y =  19 maximum rho =         1.6110 at X =  28 Y =   0
  Section Z =  57 minimum rho =        -1.1431 at X =  26 Y =  19 maximum rho =         1.2635 at X =  25 Y =  58
  Section Z =  58 minimum rho =        -1.0788 at X =  32 Y =  50 maximum rho =         1.0727 at X =  42 Y =  73
  Section Z =  59 minimum rho =        -1.1061 at X =  28 Y =  60 maximum rho =         1.4889 at X =  11 Y =  22
  Section Z =  60 minimum rho =        -1.0885 at X =  36 Y =   9 maximum rho =         3.1502 at X =  11 Y =  67
  Section Z =  61 minimum rho =        -1.1817 at X =  55 Y =  63 maximum rho =         3.1713 at X =  11 Y =  67
  Section Z =  62 minimum rho =        -1.2592 at X =   3 Y =  45 maximum rho =         1.9128 at X =  11 Y =  67
  Section Z =  63 minimum rho =        -1.1050 at X =  42 Y =  75 maximum rho =         1.2385 at X =  46 Y =  15
  Section Z =  64 minimum rho =        -1.0130 at X =  52 Y =  26 maximum rho =         1.2167 at X =  49 Y =  37
  Section Z =  65 minimum rho =        -1.3616 at X =  50 Y =  25 maximum rho =         2.2082 at X =  56 Y =  27
  Section Z =  66 minimum rho =        -1.8771 at X =  49 Y =  24 maximum rho =        11.7765 at X =  52 Y =  26
  Section Z =  67 minimum rho =        -3.9369 at X =  49 Y =  24 maximum rho =        33.4390 at X =  52 Y =  26
  Section Z =  68 minimum rho =        -4.9494 at X =  52 Y =  23 maximum rho =        44.8003 at X =  52 Y =  26
  Section Z =  69 minimum rho =        -3.9369 at X =  51 Y =  23 maximum rho =        33.4390 at X =  52 Y =  26
  Section Z =  70 minimum rho =        -1.8771 at X =  51 Y =  23 maximum rho =        11.7765 at X =  52 Y =  26
  Section Z =  71 minimum rho =        -1.3616 at X =  51 Y =  27 maximum rho =         2.2082 at X =  53 Y =  23
  Section Z =  72 minimum rho =        -1.0130 at X =  52 Y =  26 maximum rho =         1.2167 at X =  38 Y =  23
  Section Z =  73 minimum rho =        -1.1050 at X =  62 Y =  55 maximum rho =         1.2385 at X =  41 Y =  21
  Section Z =  74 minimum rho =        -1.2592 at X =  23 Y =   7 maximum rho =         1.9128 at X =  15 Y =  30
  Section Z =  75 minimum rho =        -1.1817 at X =  11 Y =  60 maximum rho =         3.1713 at X =  15 Y =  30
  Section Z =  76 minimum rho =        -1.0885 at X =  68 Y =  43 maximum rho =         3.1502 at X =  15 Y =  30
  Section Z =  77 minimum rho =        -1.1061 at X =   8 Y =   6 maximum rho =         1.4889 at X =  48 Y =  63
  Section Z =  78 minimum rho =        -1.0788 at X =   8 Y =   6 maximum rho =         1.0727 at X =  73 Y =  16
  Section Z =  79 minimum rho =        -1.1431 at X =  45 Y =  45 maximum rho =         1.2635 at X =  71 Y =  77
  Section Z =  80 minimum rho =        -0.9486 at X =  45 Y =  45 maximum rho =         1.6110 at X =  26 Y =  24
  Section Z =  81 minimum rho =        -0.8676 at X =  27 Y =  14 maximum rho =         1.9112 at X =  76 Y =  52
  Section Z =  82 minimum rho =        -1.0079 at X =  72 Y =  45 maximum rho =         1.4148 at X =  53 Y =   2
  Section Z =  83 minimum rho =        -0.9850 at X =  60 Y =  47 maximum rho =         0.9783 at X =  10 Y =  75
  Section Z =  84 minimum rho =        -1.0522 at X =  31 Y =  13 maximum rho =         1.2800 at X =  52 Y =  26
  Section Z =  85 minimum rho =        -1.0606 at X =  13 Y =   6 maximum rho =         1.1397 at X =  52 Y =  26
  Section Z =  86 minimum rho =        -0.9292 at X =   7 Y =  39 maximum rho =         1.1066 at X =  12 Y =  48
  Section Z =  87 minimum rho =        -0.8949 at X =   7 Y =  39 maximum rho =         1.5438 at X =  19 Y =  39
  Section Z =  88 minimum rho =        -1.1586 at X =  15 Y =  51 maximum rho =         1.4435 at X =  15 Y =  56
  Section Z =  89 minimum rho =        -1.1628 at X =  65 Y =  38 maximum rho =         1.1828 at X =  15 Y =  56
  Section Z =  90 minimum rho =        -1.0128 at X =  15 Y =  44 maximum rho =         1.0554 at X =  52 Y =  26
  Section Z =  91 minimum rho =        -1.1578 at X =  15 Y =  44 maximum rho =         1.1363 at X =  52 Y =  26
  Section Z =  92 minimum rho =        -0.9798 at X =  43 Y =  12 maximum rho =         0.9517 at X =  56 Y =  36
  Section Z =  93 minimum rho =        -0.9019 at X =  28 Y =  41 maximum rho =         0.8818 at X =  26 Y =  52
  Section Z =  94 minimum rho =        -0.8426 at X =   7 Y =   2 maximum rho =         1.0571 at X =  26 Y =  52
  Section Z =  95 minimum rho =        -0.8233 at X =  73 Y =  70 maximum rho =         1.0520 at X =  26 Y =  52
  Section Z =  96 minimum rho =        -0.8781 at X =  29 Y =  46 maximum rho =         0.9182 at X =   6 Y =  34
  Section Z =  97 minimum rho =        -0.9480 at X =  61 Y =  54 maximum rho =         0.9135 at X =  26 Y =  29
  Section Z =  98 minimum rho =        -0.9197 at X =  77 Y =  69 maximum rho =         0.8281 at X =  71 Y =  74
  Section Z =  99 minimum rho =        -0.9487 at X =   0 Y =  69 maximum rho =         1.0807 at X =  24 Y =  12
  Section Z = 100 minimum rho =        -0.8689 at X =  50 Y =  59 maximum rho =         1.4042 at X =  66 Y =  12
  Section Z = 101 minimum rho =        -0.9409 at X =  25 Y =  67 maximum rho =         1.1816 at X =  24 Y =  12
  Section Z = 102 minimum rho =        -0.8564 at X =  11 Y =  35 maximum rho =         0.6644 at X =   1 Y =  68
  Section Z = 103 minimum rho =        -0.9409 at X =  53 Y =  11 maximum rho =         1.1816 at X =  12 Y =  66
  Section Z = 104 minimum rho =        -0.8689 at X =  28 Y =  19 maximum rho =         1.4042 at X =  12 Y =  66
  Section Z = 105 minimum rho =        -0.9487 at X =   0 Y =   9 maximum rho =         1.0807 at X =  12 Y =  66
  Section Z = 106 minimum rho =        -0.9197 at X =  69 Y =  70 maximum rho =         0.8281 at X =   7 Y =   4
  Section Z = 107 minimum rho =        -0.9480 at X =   7 Y =  61 maximum rho =         0.9135 at X =  52 Y =  49
  Section Z = 108 minimum rho =        -0.8781 at X =  61 Y =  29 maximum rho =         0.9182 at X =  72 Y =  44
  Section Z = 109 minimum rho =        -0.8233 at X =  70 Y =  75 maximum rho =         1.0520 at X =  52 Y =  26
  Section Z = 110 minimum rho =        -0.8426 at X =  71 Y =  76 maximum rho =         1.0571 at X =  52 Y =  26
  Section Z = 111 minimum rho =        -0.9019 at X =  41 Y =  13 maximum rho =         0.8818 at X =  52 Y =  26
  Section Z = 112 minimum rho =        -0.9798 at X =  12 Y =  47 maximum rho =         0.9517 at X =  22 Y =  42
  Section Z = 113 minimum rho =        -1.1578 at X =  44 Y =  29 maximum rho =         1.1363 at X =  26 Y =  52
  Section Z = 114 minimum rho =        -1.0128 at X =  44 Y =  29 maximum rho =         1.0554 at X =  26 Y =  52
  Section Z = 115 minimum rho =        -1.1628 at X =  13 Y =  40 maximum rho =         1.1828 at X =  37 Y =  15
  Section Z = 116 minimum rho =        -1.1586 at X =  42 Y =  15 maximum rho =         1.4435 at X =  56 Y =  41
  Section Z = 117 minimum rho =        -0.8949 at X =  71 Y =  39 maximum rho =         1.5438 at X =  39 Y =  20
  Section Z = 118 minimum rho =        -0.9292 at X =  46 Y =   7 maximum rho =         1.1066 at X =  42 Y =  12
  Section Z = 119 minimum rho =        -1.0606 at X =  65 Y =  72 maximum rho =         1.1397 at X =  26 Y =  52
  Section Z = 120 minimum rho =        -1.0522 at X =  13 Y =  60 maximum rho =         1.2800 at X =  26 Y =  52
  Section Z = 121 minimum rho =        -0.9850 at X =  13 Y =  60 maximum rho =         0.9783 at X =  13 Y =  10
  Section Z = 122 minimum rho =        -1.0079 at X =  27 Y =  72 maximum rho =         1.4148 at X =  25 Y =  76
  Section Z = 123 minimum rho =        -0.8676 at X =  13 Y =  27 maximum rho =         1.9112 at X =  24 Y =  76
  Section Z = 124 minimum rho =        -0.9486 at X =   0 Y =  45 maximum rho =         1.6110 at X =  52 Y =  54
  Section Z = 125 minimum rho =        -1.1431 at X =   0 Y =  45 maximum rho =         1.2635 at X =   7 Y =   1
  Section Z = 126 minimum rho =        -1.0788 at X =   6 Y =  76 maximum rho =         1.0727 at X =  57 Y =  73
  Section Z = 127 minimum rho =        -1.1061 at X =   6 Y =  76 maximum rho =         1.4889 at X =  30 Y =  15
  Section Z = 128 minimum rho =        -1.0885 at X =  10 Y =  35 maximum rho =         3.1502 at X =  30 Y =  15
  Section Z = 129 minimum rho =        -1.1817 at X =  60 Y =  49 maximum rho =         3.1713 at X =  30 Y =  15
  Section Z = 130 minimum rho =        -1.2592 at X =   7 Y =  62 maximum rho =         1.9128 at X =  63 Y =  48
  Section Z = 131 minimum rho =        -1.1050 at X =  55 Y =  71 maximum rho =         1.2385 at X =  20 Y =  41
  Section Z = 132 minimum rho =        -1.0130 at X =  26 Y =  52 maximum rho =         1.2167 at X =  23 Y =  63
  Section Z = 133 minimum rho =        -1.3616 at X =  24 Y =  51 maximum rho =         2.2082 at X =  23 Y =  48
  Section Z = 134 minimum rho =        -1.8771 at X =  23 Y =  50 maximum rho =        11.7765 at X =  26 Y =  52
  Section Z = 135 minimum rho =        -3.9369 at X =  23 Y =  50 maximum rho =        33.4390 at X =  26 Y =  52
  Section Z = 136 minimum rho =        -4.9494 at X =  26 Y =  49 maximum rho =        44.8003 at X =  26 Y =  52
  Section Z = 137 minimum rho =        -3.9369 at X =  25 Y =  49 maximum rho =        33.4390 at X =  26 Y =  52
  Section Z = 138 minimum rho =        -1.8771 at X =  25 Y =  49 maximum rho =        11.7765 at X =  26 Y =  52
  Section Z = 139 minimum rho =        -1.3616 at X =  25 Y =  53 maximum rho =         2.2082 at X =  29 Y =  56
  Section Z = 140 minimum rho =        -1.0130 at X =  26 Y =  52 maximum rho =         1.2167 at X =  12 Y =  49
  Section Z = 141 minimum rho =        -1.1050 at X =  45 Y =  42 maximum rho =         1.2385 at X =  31 Y =  46
  Section Z = 142 minimum rho =        -1.2592 at X =  45 Y =  42 maximum rho =         1.9128 at X =  22 Y =  11
  Section Z = 143 minimum rho =        -1.1817 at X =  70 Y =  55 maximum rho =         3.1713 at X =  22 Y =  11
  Section Z = 144 minimum rho =        -1.0885 at X =  27 Y =  36 maximum rho =         3.1502 at X =  22 Y =  11
  Section Z = 145 minimum rho =        -1.1061 at X =  60 Y =  32 maximum rho =         1.4889 at X =  67 Y =  11
  Section Z = 146 minimum rho =        -1.0788 at X =  60 Y =  32 maximum rho =         1.0727 at X =  36 Y =   5
  Section Z = 147 minimum rho =        -1.1431 at X =   7 Y =  26 maximum rho =         1.2635 at X =  45 Y =  25
  Section Z = 148 minimum rho =        -0.9486 at X =   7 Y =  26 maximum rho =         1.6110 at X =  28 Y =  28
  Section Z = 149 minimum rho =        -0.8676 at X =  39 Y =  77 maximum rho =         1.9112 at X =   0 Y =  50
  Section Z = 150 minimum rho =        -1.0079 at X =   7 Y =  53 maximum rho =         1.4148 at X =   1 Y =  51
  Section Z = 151 minimum rho =        -0.9850 at X =  34 Y =  73 maximum rho =         0.9783 at X =  39 Y =  16
  Section Z = 152 minimum rho =        -1.0522 at X =  34 Y =  73 maximum rho =         1.2800 at X =  26 Y =  52
  Section Z = 153 minimum rho =        -1.0606 at X =  46 Y =  33 maximum rho =         1.1397 at X =  26 Y =  52
  Section Z = 154 minimum rho =        -0.9292 at X =  13 Y =  72 maximum rho =         1.1066 at X =   4 Y =  68
  Section Z = 155 minimum rho =        -0.8949 at X =   6 Y =  19 maximum rho =         1.5438 at X =  13 Y =   6
  Section Z = 156 minimum rho =        -1.1586 at X =  10 Y =  11 maximum rho =         1.4435 at X =  15 Y =  11
  Section Z = 157 minimum rho =        -1.1628 at X =  25 Y =  39 maximum rho =         1.1828 at X =  15 Y =  11
  Section Z = 158 minimum rho =        -1.0128 at X =   3 Y =  11 maximum rho =         1.0554 at X =  26 Y =  52
  Section Z = 159 minimum rho =        -1.1578 at X =   3 Y =  11 maximum rho =         1.1363 at X =  26 Y =  52
  Section Z = 160 minimum rho =        -0.9798 at X =  21 Y =  61 maximum rho =         0.9517 at X =  30 Y =  62
  Section Z = 161 minimum rho =        -0.9019 at X =  11 Y =  13 maximum rho =         0.8818 at X =   0 Y =   0
  Section Z = 162 minimum rho =        -0.8426 at X =  47 Y =  19 maximum rho =         1.0571 at X =   0 Y =   0
  Section Z = 163 minimum rho =        -0.8233 at X =  60 Y =  29 maximum rho =         1.0520 at X =   0 Y =   0
  Section Z = 164 minimum rho =        -0.8781 at X =   6 Y =   9 maximum rho =         0.9182 at X =  58 Y =  60
  Section Z = 165 minimum rho =        -0.9480 at X =  35 Y =   2 maximum rho =         0.9135 at X =   0 Y =  55
  Section Z = 166 minimum rho =        -0.9197 at X =  44 Y =  27 maximum rho =         0.8281 at X =  55 Y =  33
  Section Z = 167 minimum rho =        -0.9487 at X =  52 Y =  17 maximum rho =         1.0807 at X =  40 Y =  38
  Section Z = 168 minimum rho =        -0.8689 at X =  24 Y =   7 maximum rho =         1.4042 at X =  40 Y =  38
  Section Z = 169 minimum rho =        -0.9409 at X =  16 Y =   1 maximum rho =         1.1816 at X =  40 Y =   2
  Section Z = 170 minimum rho =        -0.8564 at X =  28 Y =  37 maximum rho =         0.6644 at X =  53 Y =  16
  Section Z = 171 minimum rho =        -0.9409 at X =  10 Y =  51 maximum rho =         1.1816 at X =  28 Y =  14
  Section Z = 172 minimum rho =        -0.8689 at X =  43 Y =  76 maximum rho =         1.4042 at X =  64 Y =  14
  Section Z = 173 minimum rho =        -0.9487 at X =  43 Y =  17 maximum rho =         1.0807 at X =  28 Y =  14
  Section Z = 174 minimum rho =        -0.9197 at X =  43 Y =  18 maximum rho =         0.8281 at X =  48 Y =  29
  Section Z = 175 minimum rho =        -0.9480 at X =  28 Y =  19 maximum rho =         0.9135 at X =  49 Y =  52
  Section Z = 176 minimum rho =        -0.8781 at X =  20 Y =  43 maximum rho =         0.9182 at X =   8 Y =  54
  Section Z = 177 minimum rho =        -0.8233 at X =  55 Y =  21 maximum rho =         1.0520 at X =  26 Y =  52
  Section Z = 178 minimum rho =        -0.8426 at X =  45 Y =  24 maximum rho =         1.0571 at X =  26 Y =  52
  Section Z = 179 minimum rho =        -0.9019 at X =  39 Y =  54 maximum rho =         0.8818 at X =  26 Y =  52
  Section Z = 180 minimum rho =        -0.9798 at X =   9 Y =  14 maximum rho =         0.9517 at X =  10 Y =   6
  Section Z = 181 minimum rho =        -1.1578 at X =  37 Y =  60 maximum rho =         1.1363 at X =   0 Y =   0
  Section Z = 182 minimum rho =        -1.0128 at X =  18 Y =  55 maximum rho =         1.0554 at X =   0 Y =   0
  Section Z = 183 minimum rho =        -1.1628 at X =   1 Y =  13 maximum rho =         1.1828 at X =  30 Y =  67
  Section Z = 184 minimum rho =        -1.1586 at X =  25 Y =  62 maximum rho =         1.4435 at X =  30 Y =  67
  Section Z = 185 minimum rho =        -0.8949 at X =  13 Y =  58 maximum rho =         1.5438 at X =  13 Y =  46
  Section Z = 186 minimum rho =        -0.9292 at X =  20 Y =  33 maximum rho =         1.1066 at X =  22 Y =  62
  Section Z = 187 minimum rho =        -1.0606 at X =  59 Y =  39 maximum rho =         1.1397 at X =   0 Y =   0
  Section Z = 188 minimum rho =        -1.0522 at X =  65 Y =   8 maximum rho =         1.2800 at X =   0 Y =   0
  Section Z = 189 minimum rho =        -0.9850 at X =  70 Y =  57 maximum rho =         0.9783 at X =  49 Y =  13
  Section Z = 190 minimum rho =        -1.0079 at X =  19 Y =  77 maximum rho =         1.4148 at X =  77 Y =  24
  Section Z = 191 minimum rho =        -0.8676 at X =  66 Y =  13 maximum rho =         1.9112 at X =  76 Y =  24
  Section Z = 192 minimum rho =        -0.9486 at X =  52 Y =  71 maximum rho =         1.6110 at X =  54 Y =  52
  Section Z = 193 minimum rho =        -1.1431 at X =  52 Y =  71 maximum rho =         1.2635 at X =  46 Y =  19
  Section Z = 194 minimum rho =        -1.0788 at X =  58 Y =  24 maximum rho =         1.0727 at X =  31 Y =  21
  Section Z = 195 minimum rho =        -1.1061 at X =  58 Y =  24 maximum rho =         1.4889 at X =  37 Y =  41
  Section Z = 196 minimum rho =        -1.0885 at X =  17 Y =   1 maximum rho =         3.1502 at X =  37 Y =  41
  Section Z = 197 minimum rho =        -1.1817 at X =   3 Y =  37 maximum rho =         3.1713 at X =  37 Y =  74
  Section Z = 198 minimum rho =        -1.2592 at X =  29 Y =  19 maximum rho =         1.9128 at X =  37 Y =  41
  Section Z = 199 minimum rho =        -1.1050 at X =  29 Y =  19 maximum rho =         1.2385 at X =  11 Y =   5
  Section Z = 200 minimum rho =        -1.0130 at X =   0 Y =   0 maximum rho =         1.2167 at X =  67 Y =  64
  Section Z = 201 minimum rho =        -1.3616 at X =  76 Y =  77 maximum rho =         2.2082 at X =   4 Y =   1
  Section Z = 202 minimum rho =        -1.8771 at X =  75 Y =  76 maximum rho =        11.7765 at X =   0 Y =   0
  Section Z = 203 minimum rho =        -3.9369 at X =   2 Y =  77 maximum rho =        33.4390 at X =   0 Y =   0

   Minimum density in map  =       -4.94944   Maximum density         =       44.80034
   Mean density            =        0.00000
   Rms deviation from mean =        0.38762



 Overall maximum rho =         44.8003 on section Z =   0 at X =   0 Y =   0


 Overall minimum rho =         -4.9494 on section Z =  68 at X =  52 Y =  23

  Average density on this map is          0.00000000

  (Q)QOPEN: file opened on unit  3      Status: READONLY

 Logical Name: MAPOUT      Filename: /y/people/mgwt/work/hg_a_1to84_h3_patterson1.map



  File name for input map file on unit   1 : /y/people/mgwt/work/hg_a_1to84_h3_patterson1.map
                               file size = 4967008  ;  logical name MAPOUT


           Number of columns, rows, sections ...............   78   78  204
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0   77    0   77    0  203
           Grid sampling on x, y, z ........................   78   78  204
           Cell dimensions .................................  58.44070  58.44070 156.16071  90.00000  90.00000 120.00000
           Fast, medium, slow axes .........................    Y    X    Z
           Minimum density .................................    -4.94944
           Maximum density .................................    44.80034
           Mean density ....................................     0.00000
           Rms deviation from mean density .................     0.38762
           Space-group .....................................  148
           Number of titles ................................    1

 Titles :
           anomalous patterson for domain Hg H3 exclude batch 74 (tutorial step 120)       


 FFT:  Normal termination
 Times: User:       1.0s System:    0.1s Elapsed:    0:02





1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: PEAKMAX            version 4.2       : 02/10/02##
 ###############################################################
 User: mgwt  Run date: 12/ 6/03  Run time:10:00:55


 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.




  (Q)QOPEN: file opened on unit  1      Status: READONLY

 Logical Name: MAPIN      Filename: /y/people/mgwt/work/hg_a_1to84_h3_patterson1.map



  File name for input map file on unit   3 : /y/people/mgwt/work/hg_a_1to84_h3_patterson1.map
                               file size = 4967008  ;  logical name MAPIN


           Number of columns, rows, sections ...............   78   78  204
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0   77    0   77    0  203
           Grid sampling on x, y, z ........................   78   78  204
           Cell dimensions .................................  58.44070  58.44070 156.16071  90.00000  90.00000 120.00000
           Fast, medium, slow axes .........................    Y    X    Z
           Minimum density .................................    -4.94944
           Maximum density .................................    44.80034
           Mean density ....................................     0.00000
           Rms deviation from mean density .................     0.38762
           Space-group .....................................  148
           Number of titles ................................    1

 Titles :
           anomalous patterson for domain Hg H3 exclude batch 74 (tutorial step 120)       

  Symmetry operations:  X,Y,Z
  Symmetry operations:  -Y,X-Y,Z
  Symmetry operations:  Y-X,-X,Z
  Symmetry operations:  -X,-Y,-Z
  Symmetry operations:  Y,Y-X,-Z
  Symmetry operations:  X-Y,X,-Z
  Symmetry operations:  2/3+X,1/3+Y,1/3+Z
  Symmetry operations:  2/3-Y,1/3+X-Y,1/3+Z
  Symmetry operations:  2/3+Y-X,1/3-X,1/3+Z
  Symmetry operations:  2/3-X,1/3-Y,1/3-Z
  Symmetry operations:  2/3+Y,1/3+Y-X,1/3-Z
  Symmetry operations:  2/3+X-Y,1/3+X,1/3-Z
  Symmetry operations:  1/3+X,2/3+Y,2/3+Z
  Symmetry operations:  1/3-Y,2/3+X-Y,2/3+Z
  Symmetry operations:  1/3+Y-X,2/3-X,2/3+Z
  Symmetry operations:  1/3-X,2/3-Y,2/3-Z
  Symmetry operations:  1/3+Y,2/3+Y-X,2/3-Z
  Symmetry operations:  1/3+X-Y,2/3+X,2/3-Z
 Data line--- threshhold     rms     4.0
 Data line--- numpeaks 100
 Data line--- output brookhaven frac
 Data line--- residue WAT
 Data line--- atname OW
 Data line--- chain X
 Comment line--- ## This script run with the command   ##########
 Comment line--- # peakmax MAPIN /y/people/mgwt/work/hg_a_1to84_h3_patterson1.map XYZOUT /y/people/mgwt/TEST/hg_a_1to84_h3_peaks1.pd
 b XYZFRC /y/people/mgwt/TEST/2003test_13_peaks.ha
 Comment line--- ################################################

 Find   100 highest peaks above    1.550


 Orthogonalisation code 1: A // XO, C* // ZO (Standard Brookhaven) 


  STANDARD PDB COORDINATE SETTING WILL BE ASSUMED
  IF NO SCALE CARDS PRESENT  IN  INPUT  COORDINATE  FILE

 Transformation matrix    Fractional to orthogonal

    58.4407  -29.2203    0.0002
     0.0000   50.6112    0.0003
     0.0000    0.0000  156.1607

 Entire map is to be searched


 FORMATTED      UNKNOWN file opened on unit   2

 Logical name: XYZFRC, Filename: /y/people/mgwt/TEST/2003test_13_peaks.ha



 FORMATTED      OLD     file opened on unit   7

 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib



 FORMATTED      UNKNOWN file opened on unit   7

 Logical name: XYZOUT, Filename: /y/people/mgwt/TEST/hg_a_1to84_h3_peaks1.pdb



 List of peaks in order of location
 ==================================

 Peaks related by symmetry are assigned the same site number

 Count Site Height        Grid         Fractional coordinates   Orthogonal coordinates

   1   1         44.80     0   0   0   0.0000  0.0000  0.0000     0.00   0.00   0.00
   2   1         28.93    77   0   0   0.9872  0.0000  0.0000    57.69   0.00   0.00
   3   2          2.45    25   5   0   0.3161  0.0664  0.0000    16.53   3.36   0.00
   4   3          3.32    58   5   0   0.7451  0.0625  0.0000    41.71   3.17   0.00
   5   3          3.32    25  20   0   0.3189  0.2568  0.0000    11.14  13.00   0.00
   6   2          2.45    73  20   0   0.9371  0.2520  0.0000    47.40  12.75   0.00
   7   3          3.32     5  25   0   0.0637  0.3190  0.0000    -5.60  16.15   0.00
   8   2          2.45    20  25   0   0.2541  0.3193  0.0000     5.52  16.16   0.00
   9   2          2.45    58  53   0   0.7459  0.6807  0.0000    23.70  34.45   0.00
  10   3          3.32    73  53   0   0.9363  0.6810  0.0000    34.82  34.46   0.00
  11   2          2.45     5  58   0   0.0629  0.7480  0.0000   -18.18  37.86   0.00
  12   3          3.32    53  58   0   0.6811  0.7432  0.0000    18.08  37.61   0.00
  13   3          3.32    20  73   0   0.2549  0.9375  0.0000   -12.49  47.45   0.00
  14   2          2.45    53  73   0   0.6839  0.9336  0.0000    12.69  47.25   0.00
  15   1         28.93     0  77   0   0.0000  0.9872  0.0000   -28.85  49.96   0.00
  16   1         28.93    77  77   0   0.9872  0.9872  0.0000    28.85  49.96   0.00
  17   4          1.65     4   0   2   0.0506  0.0000  0.0108     2.96   0.00   1.69
  18   5          2.99     2   4   2   0.0213  0.0558  0.0106    -0.39   2.83   1.65
  19   5          2.99    74  76   2   0.9446  0.9700  0.0106    26.86  49.09   1.65
  20   6          1.63    74   0   3   0.9513  0.0000  0.0138    55.59   0.00   2.16
  21   7          3.17    41   4   7   0.5265  0.0488  0.0367    29.34   2.47   5.73
  22   8          3.07    16  32   7   0.2036  0.4129  0.0364    -0.16  20.90   5.68
  23   7          3.17    41  37   7   0.5231  0.4760  0.0367    16.66  24.09   5.73
  24   7          3.17    74  37   7   0.9504  0.4752  0.0367    41.66  24.05   5.73
  25   8          3.07    16  62   7   0.2078  0.7933  0.0364   -11.04  40.15   5.68
  26   8          3.07    46  62   7   0.5881  0.7934  0.0364    11.19  40.15   5.68
  27   9          2.98    21  42   8   0.2693  0.5390  0.0373    -0.01  27.28   5.83
  28   9          2.98    21  57   8   0.2698  0.7303  0.0373    -5.57  36.96   5.83
  29   9          2.98    36  57   8   0.4610  0.7308  0.0373     5.59  36.99   5.83
  30  10          1.59    27  46  12   0.3464  0.5928  0.0588     2.92  30.00   9.18
  31  10          1.59    19  51  12   0.2467  0.6506  0.0588    -4.60  32.93   9.18
  32  10          1.59    32  59  12   0.4071  0.7567  0.0588     1.68  38.30   9.18
  33  11          1.91    24  26  13   0.3060  0.3322  0.0628     8.17  16.82   9.81
  34  11          1.91     2  54  13   0.0246  0.6943  0.0628   -18.85  35.14   9.81
  35  11          1.91    52  76  13   0.6687  0.9726  0.0628    10.66  49.23   9.81
  36  11          1.91    28   0  55   0.3607  0.0000  0.2705    21.08   0.00  42.24
  37  11          1.91     0  28  55   0.0000  0.3607  0.2705   -10.54  18.26  42.24
  38  11          1.91    50  50  55   0.6421  0.6390  0.2705    18.85  32.34  42.24
  39  10          1.59    20  45  56   0.2596  0.5766  0.2745    -1.68  29.18  42.87
  40  10          1.59    33  53  56   0.4200  0.6827  0.2745     4.60  34.55  42.87
  41  10          1.59    25  58  56   0.3202  0.7405  0.2745    -2.92  37.48  42.87
  42   9          2.98    16  47  60   0.2056  0.6025  0.2960    -5.59  30.49  46.23
  43   9          2.98    31  47  60   0.3969  0.6031  0.2960     5.57  30.52  46.23
  44   9          2.98    31  62  60   0.3974  0.7943  0.2960     0.01  40.20  46.23
  45   7          3.17    11  22  61   0.1402  0.2846  0.2966    -0.12  14.40  46.33
  46   8          3.07     6  42  61   0.0785  0.5399  0.2970   -11.19  27.33  46.38
  47   8          3.07    36  42  61   0.4589  0.5401  0.2970    11.04  27.33  46.38
  48   7          3.17    11  67  61   0.1435  0.8573  0.2966   -16.66  43.39  46.33
  49   7          3.17    56  67  61   0.7163  0.8581  0.2966    16.78  43.43  46.33
  50   8          3.07    36  72  61   0.4630  0.9204  0.2970     0.16  46.58  46.38
  51   5          2.99    50  22  66   0.6454  0.2775  0.3228    29.61  14.04  50.40
  52   5          2.99    56  28  66   0.7221  0.3634  0.3228    31.58  18.39  50.40
  53   2          2.45    32   1  68   0.4125  0.0140  0.3334    23.70   0.71  52.07
  54   3          3.32    47   1  68   0.6030  0.0143  0.3332    34.82   0.72  52.03
  55   3          3.32    27   6  68   0.3477  0.0765  0.3335    18.08   3.87  52.08
  56   2          2.45    57   6  68   0.7296  0.0813  0.3332    40.26   4.12  52.04
  57   2          2.45    27  21  68   0.3506  0.2670  0.3332    12.69  13.51  52.04
  58   3          3.32    72  21  68   0.9216  0.2708  0.3335    45.95  13.71  52.08
  59   1         44.80    52  26  68   0.6667  0.3333  0.3333    29.22  16.87  52.05
  60   3          3.32    32  31  68   0.4117  0.3959  0.3332    12.49  20.04  52.03
  61   2          2.45    77  31  68   0.9872  0.3997  0.3334    46.01  20.23  52.07
  62   2          1.62     0  32  68   0.0000  0.4068  0.3333   -11.89  20.59  52.06
  63   2          2.45    47  46  68   0.6038  0.5853  0.3334    18.18  29.62  52.07
  64   3          3.32    77  46  68   0.9872  0.5901  0.3332    40.45  29.87  52.03
  65   3          2.17     0  47  68   0.0000  0.5980  0.3326   -17.47  30.26  51.94
  66   3          3.32    57  51  68   0.7304  0.6524  0.3335    23.62  33.02  52.08
  67   2          2.45    72  51  68   0.9208  0.6526  0.3332    34.74  33.03  52.04
  68   5          2.99    48  24  70   0.6113  0.3033  0.3439    26.86  15.35  53.70
  69   5          2.99    54  30  70   0.6879  0.3892  0.3439    28.83  19.70  53.70
  70   8          3.07    20  10  75   0.2548  0.1267  0.3697    11.19   6.41  57.73
  71   8          3.07    68  10  75   0.8744  0.1266  0.3697    47.40   6.41  57.73
  72   7          3.17    15  30  75   0.1932  0.3821  0.3700     0.12  19.34  57.78
  73   8          3.07    68  58  75   0.8703  0.7462  0.3697    29.06  37.77  57.73
  74   7          3.17    15  63  75   0.1898  0.8094  0.3700   -12.56  40.96  57.78
  75   7          3.17    48  63  75   0.6171  0.8085  0.3700    12.44  40.92  57.78
  76   9          2.98    10   5  76   0.1277  0.0641  0.3707     5.59   3.25  57.88
  77   9          2.98    73   5  76   0.9364  0.0636  0.3707    52.87   3.22  57.88
  78   9          2.98    73  68  76   0.9359  0.8723  0.3707    29.21  44.15  57.88
  79  10          1.59     6   7  80   0.0737  0.0900  0.3921     1.68   4.56  61.23
  80  10          1.59     1  72  80   0.0131  0.9261  0.3921   -26.30  46.87  61.23
  81  10          1.59    71  77  80   0.9133  0.9872  0.3921    24.53  49.96  61.23
  82  11          1.91    54   2  81   0.6912  0.0276  0.3962    39.59   1.40  61.87
  83  11          1.91    26  24  81   0.3353  0.3060  0.3962    10.66  15.49  61.87
  84  11          1.91    76  52  81   0.9726  0.6656  0.3962    37.39  33.69  61.87
  85  11          1.91     2  26 123   0.0274  0.3344  0.6038    -8.17  16.93  94.29
  86  11          1.91    52  54 123   0.6647  0.6940  0.6038    18.56  35.13  94.29
  87  11          1.91    24  76 123   0.3088  0.9724  0.6038   -10.37  49.21  94.29
  88  10          1.59     7   1 124   0.0867  0.0160  0.6079     4.60   0.81  94.93
  89  10          1.59    77   6 124   0.9872  0.0739  0.6079    55.53   3.74  94.93
  90  10          1.59    72  71 124   0.9263  0.9100  0.6079    27.54  46.05  94.93
  91   9          2.98     5  10 128   0.0641  0.1277  0.6293     0.01   6.46  98.28
  92   9          2.98     5  73 128   0.0636  0.9364  0.6293   -23.65  47.39  98.28
  93   9          2.98    68  73 128   0.8723  0.9359  0.6293    23.63  47.37  98.28
  94   7          3.17    30  15 129   0.3829  0.1915  0.6300    16.78   9.69  98.38
  95   7          3.17    63  15 129   0.8102  0.1906  0.6300    41.78   9.65  98.38
  96   8          3.07    10  20 129   0.1297  0.2538  0.6303     0.16  12.84  98.43
  97   7          3.17    63  48 129   0.8068  0.6179  0.6300    29.10  31.27  98.38
  98   8          3.07    10  68 129   0.1256  0.8734  0.6303   -18.18  44.20  98.43
  99   8          3.07    58  68 129   0.7452  0.8733  0.6303    18.03  44.20  98.43
 100   5          2.99    24  48 134   0.3121  0.6108  0.6561     0.39  30.92 102.46
 101   5          2.99    30  54 134   0.3887  0.6967  0.6561     2.36  35.26 102.46
 102   3          2.17    31   0 136   0.4020  0.0000  0.6674    23.49   0.00 104.22
 103   2          1.62    46   0 136   0.5932  0.0000  0.6667    34.67   0.00 104.10
 104   2          2.45     6  27 136   0.0792  0.3474  0.6668    -5.52  17.58 104.12
 105   3          3.32    21  27 136   0.2696  0.3476  0.6665     5.60  17.59 104.08
 106   3          3.32     1  32 136   0.0144  0.4099  0.6668   -11.14  20.74 104.13
 107   2          2.45    31  32 136   0.3962  0.4147  0.6666    11.04  20.99 104.09
 108   2          2.45     1  47 136   0.0172  0.6003  0.6666   -16.53  30.38 104.09
 109   3          3.32    46  47 136   0.5883  0.6041  0.6668    16.73  30.58 104.13
 110   1         44.80    26  52 136   0.3333  0.6667  0.6667     0.00  33.74 104.11
 111   3          3.32     6  57 136   0.0784  0.7292  0.6665   -16.73  36.91 104.08
 112   2          2.45    51  57 136   0.6494  0.7330  0.6668    16.53  37.10 104.12
 113   2          2.45    21  72 136   0.2704  0.9187  0.6668   -11.04  46.50 104.12
 114   3          3.32    51  72 136   0.6523  0.9235  0.6665    11.14  46.74 104.08
 115   3          3.32    31  77 136   0.3970  0.9872  0.6668    -5.64  49.96 104.13
 116   2          2.45    46  77 136   0.5875  0.9872  0.6666     5.49  49.96 104.09
 117   5          2.99    22  50 138   0.2779  0.6366  0.6772    -2.36  32.22 105.76
 118   5          2.99    28  56 138   0.3546  0.7225  0.6772    -0.39  36.57 105.76
 119   8          3.07    42   6 143   0.5370  0.0796  0.7030    29.06   4.03 109.79
 120   7          3.17    22  11 143   0.2837  0.1419  0.7034    12.44   7.18 109.84
 121   7          3.17    67  11 143   0.8565  0.1427  0.7034    45.88   7.22 109.84
 122   8          3.07    42  36 143   0.5411  0.4599  0.7030    18.18  23.28 109.79
 123   8          3.07    72  36 143   0.9215  0.4601  0.7030    40.41  23.28 109.79
 124   7          3.17    67  56 143   0.8598  0.7154  0.7034    29.34  36.21 109.84
 125   9          2.98    47  16 144   0.6026  0.2057  0.7040    29.21  10.41 109.93
 126   9          2.98    47  31 144   0.6031  0.3969  0.7040    23.65  20.09 109.93
 127   9          2.98    62  31 144   0.7944  0.3975  0.7040    34.81  20.12 109.93
 128  10          1.59    53  20 148   0.6798  0.2595  0.7255    32.14  13.13 113.29
 129  10          1.59    45  25 148   0.5800  0.3173  0.7255    24.62  16.06 113.29
 130  10          1.59    58  33 148   0.7404  0.4234  0.7255    30.90  21.43 113.29
 131  11          1.91    50   0 149   0.6393  0.0000  0.7295    37.36   0.00 113.92
 132  11          1.91    28  28 149   0.3579  0.3610  0.7295    10.37  18.27 113.92
 133  11          1.91     0  50 149   0.0000  0.6393  0.7295   -18.68  32.36 113.92
 134  11          1.91    26   2 191   0.3313  0.0274  0.9372    18.56   1.39 146.35
 135  11          1.91    76  24 191   0.9754  0.3057  0.9372    48.07  15.47 146.35
 136  11          1.91    54  52 191   0.6940  0.6678  0.9372    21.05  33.80 146.35
 137  10          1.59    46  19 192   0.5929  0.2433  0.9412    27.54  12.31 146.98
 138  10          1.59    59  27 192   0.7533  0.3494  0.9412    33.82  17.68 146.98
 139  10          1.59    51  32 192   0.6536  0.4072  0.9412    26.30  20.61 146.98
 140   9          2.98    42  21 196   0.5390  0.2692  0.9627    23.63  13.62 150.33
 141   9          2.98    57  21 196   0.7302  0.2697  0.9627    34.79  13.65 150.33
 142   9          2.98    57  36 196   0.7307  0.4610  0.9627    29.23  23.33 150.33
 143   8          3.07    32  16 197   0.4119  0.2066  0.9636    18.03  10.46 150.48
 144   8          3.07    62  16 197   0.7922  0.2067  0.9636    40.26  10.46 150.48
 145   7          3.17     4  41 197   0.0496  0.5248  0.9633   -12.44  26.56 150.43
 146   7          3.17    37  41 197   0.4769  0.5240  0.9633    12.56  26.52 150.43
 147   8          3.07    62  46 197   0.7964  0.5871  0.9636    29.38  29.71 150.48
 148   7          3.17    37  74 197   0.4735  0.9512  0.9633    -0.12  48.14 150.43
 149   6          1.63     0   4 201   0.0000  0.0487  0.9862    -1.42   2.47 154.00
 150   5          2.99     4   2 202   0.0554  0.0300  0.9894     2.36   1.52 154.51
 151   4          1.65     0  74 202   0.0000  0.9494  0.9892   -27.74  48.05 154.47
 152   5          2.99    76  74 202   0.9787  0.9442  0.9894    29.61  47.79 154.51
 153   1         33.44     0   0 203   0.0000  0.0000  0.9951     0.00   0.00 155.40
 154   1         21.24    77   0 203   0.9872  0.0000  0.9951    57.69   0.00 155.40
 155   2          1.68    25   5 203   0.3141  0.0673  0.9951    16.39   3.41 155.40
 156   3          2.45    58   5 203   0.7435  0.0634  0.9951    41.60   3.21 155.40
 157   3          2.45    25  20 203   0.3198  0.2566  0.9951    11.19  12.99 155.40
 158   2          1.68    73  20 203   0.9378  0.2500  0.9951    47.50  12.65 155.40
 159   3          2.31     5  25 203   0.0648  0.3176  0.9951    -5.49  16.08 155.40
 160   2          1.74    20  25 203   0.2531  0.3199  0.9951     5.44  16.19 155.40
 161   2          1.68    58  53 203   0.7468  0.6814  0.9951    23.73  34.49 155.40
 162   3          2.45    73  53 203   0.9361  0.6794  0.9951    34.85  34.39 155.40
 163   2          1.74     5  58 203   0.0635  0.7486  0.9951   -18.16  37.89 155.40
 164   3          2.31    53  58 203   0.6806  0.7443  0.9951    18.03  37.67 155.40
 165   3          2.31    20  73 203   0.2535  0.9370  0.9951   -12.56  47.43 155.40
 166   2          1.74    53  73 203   0.6844  0.9326  0.9951    12.75  47.20 155.40
 167   1         21.24     0  77 203   0.0000  0.9872  0.9951   -28.85  49.96 155.40
 168   1         21.11    77  77 203   0.9872  0.9872  0.9951    28.85  49.96 155.40



 There are   168 peaks higher than the threshold      1.55049 (   4.00000 *sigma)

 These peaks are sorted into descending order of height, the top 100 are selected for output
 The number of symmertry related peaks rejected for being too close to the map edge is   26
 Peaks related by symmetry are assigned the same site number

  Order No. Site Height/Rms    Grid      Fractional coordinates   Orthogonal coordinates

     1    1    1  115.58     0   0   0   0.0000  0.0000  0.0000     0.00   0.00   0.00
     2   59    1  115.58    52  26  68   0.6667  0.3333  0.3333    29.22  16.87  52.05
     3  110    1  115.58    26  52 136   0.3333  0.6667  0.6667     0.00  33.74 104.11
     4   12    3    8.56    53  58   0   0.6811  0.7432  0.0000    18.08  37.61   0.00
     5  109    3    8.56    46  47 136   0.5883  0.6041  0.6668    16.73  30.58 104.13
     6   58    3    8.56    72  21  68   0.9216  0.2708  0.3335    45.95  13.71  52.08
     7   60    3    8.56    32  31  68   0.4117  0.3959  0.3332    12.49  20.04  52.03
     8  105    3    8.56    21  27 136   0.2696  0.3476  0.6665     5.60  17.59 104.08
     9  106    3    8.56     1  32 136   0.0144  0.4099  0.6668   -11.14  20.74 104.13
    10  111    3    8.56     6  57 136   0.0784  0.7292  0.6665   -16.73  36.91 104.08
    11  114    3    8.56    51  72 136   0.6523  0.9235  0.6665    11.14  46.74 104.08
    12  115    3    8.56    31  77 136   0.3970  0.9872  0.6668    -5.64  49.96 104.13
    13   54    3    8.56    47   1  68   0.6030  0.0143  0.3332    34.82   0.72  52.03
    14   55    3    8.56    27   6  68   0.3477  0.0765  0.3335    18.08   3.87  52.08
    15   64    3    8.56    77  46  68   0.9872  0.5901  0.3332    40.45  29.87  52.03
    16   66    3    8.56    57  51  68   0.7304  0.6524  0.3335    23.62  33.02  52.08
    17   23    7    8.18    41  37   7   0.5231  0.4760  0.0367    16.66  24.09   5.73
    18   48    7    8.18    11  67  61   0.1435  0.8573  0.2966   -16.66  43.39  46.33
    19   24    7    8.18    74  37   7   0.9504  0.4752  0.0367    41.66  24.05   5.73
    20   45    7    8.18    11  22  61   0.1402  0.2846  0.2966    -0.12  14.40  46.33
    21   49    7    8.18    56  67  61   0.7163  0.8581  0.2966    16.78  43.43  46.33
    22  148    7    8.18    37  74 197   0.4735  0.9512  0.9633    -0.12  48.14 150.43
    23   94    7    8.18    30  15 129   0.3829  0.1915  0.6300    16.78   9.69  98.38
    24   95    7    8.18    63  15 129   0.8102  0.1906  0.6300    41.78   9.65  98.38
    25   97    7    8.18    63  48 129   0.8068  0.6179  0.6300    29.10  31.27  98.38
    26  120    7    8.18    22  11 143   0.2837  0.1419  0.7034    12.44   7.18 109.84
    27  121    7    8.18    67  11 143   0.8565  0.1427  0.7034    45.88   7.22 109.84
    28   21    7    8.18    41   4   7   0.5265  0.0488  0.0367    29.34   2.47   5.73
    29   72    7    8.18    15  30  75   0.1932  0.3821  0.3700     0.12  19.34  57.78
    30   74    7    8.18    15  63  75   0.1898  0.8094  0.3700   -12.56  40.96  57.78
    31   75    7    8.18    48  63  75   0.6171  0.8085  0.3700    12.44  40.92  57.78
    32  146    7    8.18    37  41 197   0.4769  0.5240  0.9633    12.56  26.52 150.43
    33  145    7    8.18     4  41 197   0.0496  0.5248  0.9633   -12.44  26.56 150.43
    34  124    7    8.18    67  56 143   0.8598  0.7154  0.7034    29.34  36.21 109.84
    35   47    8    7.93    36  42  61   0.4589  0.5401  0.2970    11.04  27.33  46.38
    36   71    8    7.93    68  10  75   0.8744  0.1266  0.3697    47.40   6.41  57.73
    37   73    8    7.93    68  58  75   0.8703  0.7462  0.3697    29.06  37.77  57.73
    38   98    8    7.93    10  68 129   0.1256  0.8734  0.6303   -18.18  44.20  98.43
    39   99    8    7.93    58  68 129   0.7452  0.8733  0.6303    18.03  44.20  98.43
    40  122    8    7.93    42  36 143   0.5411  0.4599  0.7030    18.18  23.28 109.79
    41   46    8    7.93     6  42  61   0.0785  0.5399  0.2970   -11.19  27.33  46.38
    42   70    8    7.93    20  10  75   0.2548  0.1267  0.3697    11.19   6.41  57.73
    43  123    8    7.93    72  36 143   0.9215  0.4601  0.7030    40.41  23.28 109.79
    44  147    8    7.93    62  46 197   0.7964  0.5871  0.9636    29.38  29.71 150.48
    45   50    8    7.93    36  72  61   0.4630  0.9204  0.2970     0.16  46.58  46.38
    46   22    8    7.93    16  32   7   0.2036  0.4129  0.0364    -0.16  20.90   5.68
    47   96    8    7.93    10  20 129   0.1297  0.2538  0.6303     0.16  12.84  98.43
    48  144    8    7.93    62  16 197   0.7922  0.2067  0.9636    40.26  10.46 150.48
    49   26    8    7.93    46  62   7   0.5881  0.7934  0.0364    11.19  40.15   5.68
    50  143    8    7.93    32  16 197   0.4119  0.2066  0.9636    18.03  10.46 150.48
    51  119    8    7.93    42   6 143   0.5370  0.0796  0.7030    29.06   4.03 109.79
    52   25    8    7.93    16  62   7   0.2078  0.7933  0.0364   -11.04  40.15   5.68
    53   68    5    7.71    48  24  70   0.6113  0.3033  0.3439    26.86  15.35  53.70
    54  152    5    7.71    76  74 202   0.9787  0.9442  0.9894    29.61  47.79 154.51
    55  117    5    7.71    22  50 138   0.2779  0.6366  0.6772    -2.36  32.22 105.76
    56  118    5    7.71    28  56 138   0.3546  0.7225  0.6772    -0.39  36.57 105.76
    57  100    5    7.71    24  48 134   0.3121  0.6108  0.6561     0.39  30.92 102.46
    58   51    5    7.71    50  22  66   0.6454  0.2775  0.3228    29.61  14.04  50.40
    59   18    5    7.71     2   4   2   0.0213  0.0558  0.0106    -0.39   2.83   1.65
    60   69    5    7.71    54  30  70   0.6879  0.3892  0.3439    28.83  19.70  53.70
    61   19    5    7.71    74  76   2   0.9446  0.9700  0.0106    26.86  49.09   1.65
    62   52    5    7.71    56  28  66   0.7221  0.3634  0.3228    31.58  18.39  50.40
    63  101    5    7.71    30  54 134   0.3887  0.6967  0.6561     2.36  35.26 102.46
    64  150    5    7.71     4   2 202   0.0554  0.0300  0.9894     2.36   1.52 154.51
    65  125    9    7.68    47  16 144   0.6026  0.2057  0.7040    29.21  10.41 109.93
    66  127    9    7.68    62  31 144   0.7944  0.3975  0.7040    34.81  20.12 109.93
    67   44    9    7.68    31  62  60   0.3974  0.7943  0.2960     0.01  40.20  46.23
    68   29    9    7.68    36  57   8   0.4610  0.7308  0.0373     5.59  36.99   5.83
    69   28    9    7.68    21  57   8   0.2698  0.7303  0.0373    -5.57  36.96   5.83
    70   77    9    7.68    73   5  76   0.9364  0.0636  0.3707    52.87   3.22  57.88
    71  126    9    7.68    47  31 144   0.6031  0.3969  0.7040    23.65  20.09 109.93
    72   91    9    7.68     5  10 128   0.0641  0.1277  0.6293     0.01   6.46  98.28
    73   93    9    7.68    68  73 128   0.8723  0.9359  0.6293    23.63  47.37  98.28
    74   42    9    7.68    16  47  60   0.2056  0.6025  0.2960    -5.59  30.49  46.23
    75   76    9    7.68    10   5  76   0.1277  0.0641  0.3707     5.59   3.25  57.88
    76   27    9    7.68    21  42   8   0.2693  0.5390  0.0373    -0.01  27.28   5.83
    77  141    9    7.68    57  21 196   0.7302  0.2697  0.9627    34.79  13.65 150.33
    78   78    9    7.68    73  68  76   0.9359  0.8723  0.3707    29.21  44.15  57.88
    79  142    9    7.68    57  36 196   0.7307  0.4610  0.9627    29.23  23.33 150.33
    80  140    9    7.68    42  21 196   0.5390  0.2692  0.9627    23.63  13.62 150.33
    81   92    9    7.68     5  73 128   0.0636  0.9364  0.6293   -23.65  47.39  98.28
    82   43    9    7.68    31  47  60   0.3969  0.6031  0.2960     5.57  30.52  46.23
    83    9    2    6.31    58  53   0   0.7459  0.6807  0.0000    23.70  34.45   0.00
    84   63    2    6.31    47  46  68   0.6038  0.5853  0.3334    18.18  29.62  52.07
    85    8    2    6.31    20  25   0   0.2541  0.3193  0.0000     5.52  16.16   0.00
    86  116    2    6.31    46  77 136   0.5875  0.9872  0.6666     5.49  49.96 104.09
    87    6    2    6.31    73  20   0   0.9371  0.2520  0.0000    47.40  12.75   0.00
    88   53    2    6.31    32   1  68   0.4125  0.0140  0.3334    23.70   0.71  52.07
    89  107    2    6.31    31  32 136   0.3962  0.4147  0.6666    11.04  20.99 104.09
    90  113    2    6.31    21  72 136   0.2704  0.9187  0.6668   -11.04  46.50 104.12
    91  108    2    6.31     1  47 136   0.0172  0.6003  0.6666   -16.53  30.38 104.09
    92   11    2    6.31     5  58   0   0.0629  0.7480  0.0000   -18.18  37.86   0.00
    93   14    2    6.31    53  73   0   0.6839  0.9336  0.0000    12.69  47.25   0.00
    94   57    2    6.31    27  21  68   0.3506  0.2670  0.3332    12.69  13.51  52.04
    95  112    2    6.31    51  57 136   0.6494  0.7330  0.6668    16.53  37.10 104.12
    96   67    2    6.31    72  51  68   0.9208  0.6526  0.3332    34.74  33.03  52.04
    97   61    2    6.31    77  31  68   0.9872  0.3997  0.3334    46.01  20.23  52.07
    98   56    2    6.31    57   6  68   0.7296  0.0813  0.3332    40.26   4.12  52.04
    99  104    2    6.31     6  27 136   0.0792  0.3474  0.6668    -5.52  17.58 104.12
   100  164    3    5.97    53  58 203   0.6806  0.7443  0.9951    18.03  37.67 155.40




 PEAKMAX:   Normal Termination of PEAKMAX
 Times: User:       0.1s System:    0.0s Elapsed:    0:00





1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: N_PLUTO            version 4.2       : 06/08/02##
 ###############################################################
 User: mgwt  Run date: 12/ 6/03  Run time:10:00:55


 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.



                              PLUTO
                              =====

  (Q)QOPEN: file opened on unit  1      Status: READONLY

 Logical Name: MAPIN      Filename: /y/people/mgwt/work/hg_a_1to84_h3_patterson1.map



  File name for input map file on unit   1 : /y/people/mgwt/work/hg_a_1to84_h3_patterson1.map
                               file size = 4967008  ;  logical name MAPIN


           Number of columns, rows, sections ...............   78   78  204
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0   77    0   77    0  203
           Grid sampling on x, y, z ........................   78   78  204
           Cell dimensions .................................  58.44070  58.44070 156.16071  90.00000  90.00000 120.00000
           Fast, medium, slow axes .........................    Y    X    Z
           Minimum density .................................    -4.94944
           Maximum density .................................    44.80034
           Mean density ....................................     0.00000
           Rms deviation from mean density .................     0.38762
           Space-group .....................................  148
           Number of titles ................................    1

 Titles :
           anomalous patterson for domain Hg H3 exclude batch 74 (tutorial step 120)       

 Data Line---- TITLE Z = 0 to 0                                                                                    
 Data Line---- MAP     SCALE 2.0                                                                                   
 Data Line---- CONTOURS     SIG     1.0 TO 20.0 BY 0.5                                                             

  (Q)QOPEN: file opened on unit  1      Status: READONLY

 Logical Name: MAPIN      Filename: /y/people/mgwt/work/hg_a_1to84_h3_patterson1.map



  File name for input map file on unit   3 : /y/people/mgwt/work/hg_a_1to84_h3_patterson1.map
                               file size = 4967008  ;  logical name MAPIN


           Number of columns, rows, sections ...............   78   78  204
           Map mode ........................................    2
           Start and stop points on columns, rows, sections     0   77    0   77    0  203
           Grid sampling on x, y, z ........................   78   78  204
           Cell dimensions .................................  58.44070  58.44070 156.16071  90.00000  90.00000 120.00000
           Fast, medium, slow axes .........................    Y    X    Z
           Minimum density .................................    -4.94944
           Maximum density .................................    44.80034
           Mean density ....................................     0.00000
           Rms deviation from mean density .................     0.38762
           Space-group .....................................  148
           Number of titles ................................    1

 Titles :
           anomalous patterson for domain Hg H3 exclude batch 74 (tutorial step 120)       


 Title from map    1 : anomalous patterson for domain Hg H3 exclude batch 74 (tutorial step 120)
 1st section number and limits on u & v :     0     0    77     0    77

 Contour levels for map number     1

            0.388     0.581     0.775     0.969     1.163     1.357     1.550     1.744     1.938     2.132     2.326     2.520
            2.713     2.907     3.101     3.295     3.489     3.682     3.876     4.070     4.264     4.458     4.651     4.845
            5.039     5.233     5.427     5.621     5.814     6.008     6.202     6.396     6.590     6.783     6.977     7.171

            7.365     7.559     7.752

  Axis   Sampling interval
  Fast    Y           78
  Medium  X           78
  Section Z          204

 Matrix to convert uvw to plotter axes:
              58.44070   -29.22035     0.00000
               0.00000   -50.61113     0.00000
               0.00000     0.00000   156.16071

 Orientation matrix for atoms :
              -0.50000     0.86603     0.00000
              -0.86603    -0.50000     0.00000
               0.00000     0.00000     1.00000

 Data Line---- sections     0 0 1                                                                                  
  First_Section,Last_Section,Sections_in_Group  0.  0.  1.
 Data Line---- GRID 0.1 0.1 0.0 0.0                                                                                
 Data Line---- SIZE 0 CHAR 3.0                                                                                     
 MAP_XYZ_limits,MAP_UVW_limits Map range
   78   78  204
   0  77   0  77   0 203
   0.00000   0.99510   0.99510
  Symmetry operations:  X,Y,Z
  Symmetry operations:  -Y,X-Y,Z
  Symmetry operations:  Y-X,-X,Z
  Symmetry operations:  -X,-Y,-Z
  Symmetry operations:  Y,Y-X,-Z
  Symmetry operations:  X-Y,X,-Z
  Symmetry operations:  2/3+X,1/3+Y,1/3+Z
  Symmetry operations:  2/3-Y,1/3+X-Y,1/3+Z
  Symmetry operations:  2/3+Y-X,1/3-X,1/3+Z
  Symmetry operations:  2/3-X,1/3-Y,1/3-Z
  Symmetry operations:  2/3+Y,1/3+Y-X,1/3-Z
  Symmetry operations:  2/3+X-Y,1/3+X,1/3-Z
  Symmetry operations:  1/3+X,2/3+Y,2/3+Z
  Symmetry operations:  1/3-Y,2/3+X-Y,2/3+Z
  Symmetry operations:  1/3+Y-X,2/3-X,2/3+Z
  Symmetry operations:  1/3-X,2/3-Y,2/3-Z
  Symmetry operations:  1/3+Y,2/3+Y-X,2/3-Z
  Symmetry operations:  1/3+X-Y,2/3+X,2/3-Z
  line 5547 NDIM1(1),NFirst_Section,NLast_Section,NSEC1 0 0 0 204
  line 5550 NDIM1(1),NFirst_Section,NLast_Section,NSEC1 0 0 0 204
 Data Line---- SIZE 0 CHAR 3.0                                                                                     
 Data Line---- PLOT                                                                                                
 Drawing_Size         =   327.0000
 Picture_Scale        =     2.0000
 Charcter_Size        =     3.0000
 Perspective_Distance =   600.0000
 ***Begin Plotting***
 View Rotation Matrix
            -0.50000   0.86603   0.00000
            -0.86603  -0.50000   0.00000
             0.00000   0.00000   1.00000
 Total number of atoms to be plotted =     0
 ***Length of plotted X side =    86.69 Angstroms
                                 173.37 mm.
                Scale Factor =   2.0000 mm/A
        Perspective Distance =    10000.0 mm

  (Q)QOPEN: file opened on unit  2      Status: UNKNOWN

 Logical Name: PLOT      Filename: /y/people/mgwt/TEST/2003test_13_1.plt


  Lpaper_Setting 0
 pltmapaxes

  58.44070 -29.22035   0.00000
   0.00000 -50.61113   0.00000
   0.00000   0.00000 156.16071
  xxp yyp zzp -28.8457394  49.9622765 -0.765493691
 LStereo_Flag,Lperspective_Flag 0 0
  Invert_Map_Flag,mu,mv,lh,lv 1 2 1 2 1
 *** Completed Drawing no.  1 - Copy no.  1 - Trace no.  1
 Data Line---- END                                                                                                 
  END PLOT: Picture number     1

 N_PLUTO:   Normal Termination of npluto
 Times: User:       0.0s System:    0.0s Elapsed:    0:00
#CCP4I TERMINATION STATUS 1 #CCP4I TERMINATION TIME 12 Jun 2003 10:00:55 #CCP4I TERMINATION OUTPUT_FILES /y/people/mgwt/TEST/2003test_13_peaks.ha 2003test /y/people/mgwt/TEST/2003test_13_1.plt 2003test #CCP4I MESSAGE Task completed successfully