#CCP4I VERSION CCP4Interface 1.3.9
#CCP4I SCRIPT LOG import
#CCP4I DATE 13 May 2003  09:46:54
#CCP4I USER mgwt
#CCP4I PROJECT 2003test
#CCP4I JOB_ID 1
#CCP4I SCRATCH /tmp/mgwt
#CCP4I HOSTNAME bragg3
#CCP4I PID 23529

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>




1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: f2mtz              version 4.2       : 31/07/02##
 ###############################################################
 User: mgwt  Run date: 13/ 5/03  Run time: 9:46:55


 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.


<!--SUMMARY_END--></FONT></B>
 Maximum number of columns in this version: 80

  (Q)QOPEN: file opened on unit  1      Status: UNKNOWN
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLOUT      Filename: /y/people/mgwt/work/2003test_1_1_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 Data line--- title Importing CNS file for toxd
 Data line--- symmetry 19

 FORMATTED      OLD     file opened on unit  24
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib
<!--SUMMARY_END--></FONT></B>

 Data line--- cell 73.582 38.733 23.189 90.0 90.0 90.0
 Data line--- format '(6X,3F5.0,6X,F10.3,17X,F10.3,6X,F10.0)'
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->

  $TEXT:Warning: $$ comment $$
  WARNING:  Format I replaced with F
  $$
<!--SUMMARY_END--></FONT></B>
 Data line--- skipline 5
First         5 lines of file will be skipped.
 Data line--- labout H K L FP SIGFP FreeRflag
 Number of columns to be read in: 6
 Data line--- ctypout H H H F Q X
 Data line--- PNAME toxd
 Data line--- DNAME native
 Data line--- end

 FORMATTED      OLD     file opened on unit   1
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical name: HKLIN, Filename: /y/people/mgwt/CCP4/examples/tut2003/data/toxd.hkl
<!--SUMMARY_END--></FONT></B>

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 Importing CNS file for toxd
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 toxd /
          native
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 
 * Number of Columns =   6
 
 * Number of Reflections =   3161
 
 * Missing value set to NaN in output mtz  file
 
 * HISTORY for current MTZ file :
 
 From f2mtz, 13/ 5/03  9:46:55
 
 * Column Labels, Types, Ranges [and Dataset IDs] :
 
 H                              H                    0                 31        1
 K                              H                    0                 16        1
 L                              H                    0                 10        1
 FP                             F             170.0000         20154.0000        1
 SIGFP                          Q              18.0000           465.0000        1
 FreeRflag                      I               0.0000             1.0000        1
 
 * Cell Dimensions :
 
    73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00074     0.18900      (   36.791 -     2.300 A )
 
 * There is no sort order recorded in the MTZ header
 
 * Number of Symmetry Operations =   4
 * Number of Primitive Operations =   4
 * Space Group =  19      P212121
 * Lattice Type = P
 * Point Group Name = PG222
 
 * Symmetry Operations :
 
 Symmetry  1     X,   Y,   Z
   1.00  0.00  0.00  0.00
   0.00  1.00  0.00  0.00
   0.00  0.00  1.00  0.00
   0.00  0.00  0.00  1.00
 Symmetry  2     -X+1/2,  -Y,   Z+1/2
  -1.00  0.00  0.00  0.50
   0.00 -1.00  0.00  0.00
   0.00  0.00  1.00  0.50
   0.00  0.00  0.00  1.00
 Symmetry  3     -X,   Y+1/2,  -Z+1/2
  -1.00  0.00  0.00  0.00
   0.00  1.00  0.00  0.50
   0.00  0.00 -1.00  0.50
   0.00  0.00  0.00  1.00
 Symmetry  4     X+1/2,  -Y+1/2,  -Z
   1.00  0.00  0.00  0.50
   0.00 -1.00  0.00  0.50
   0.00  0.00 -1.00  0.00
   0.00  0.00  0.00  1.00
   3161 input reflections processed
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 f2mtz:  Normal termination
 Times: User:       0.1s System:    0.0s Elapsed:    0:00
</pre>
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<pre>




1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: MTZDUMP            version 4.2       : 06/08/02##
 ###############################################################
 User: mgwt  Run date: 13/ 5/03  Run time: 9:46:55


 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.


<!--SUMMARY_END--></FONT></B>
  List  reflection:    0
  Symmetry to be listed

  (Q)QOPEN: file opened on unit  1      Status: READONLY
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLIN      Filename: /y/people/mgwt/work/2003test_1_1_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 * Title:
 
 Importing CNS file for toxd.
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 toxd /
          native
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 
 * Number of Columns =   6
 
 * Number of Reflections =   3161
 
 * Missing value set to NaN in input mtz  file
 
 * Column Labels :
 
 H K L FP SIGFP FreeRflag
 
 * Column Types :
 
 H H H F Q I
 
 * Associated datasets :
 
    1   1   1   1   1   1
 
 * Cell Dimensions :
 
    73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00074     0.18900      (   36.761 -     2.300 A )
 
 * There is no sort order recorded in the MTZ header
 
 * Number of Symmetry Operations =   4
 * Number of Primitive Operations =   4
 * Space Group =  19      P212121
 * Lattice Type = P
 * Point Group Name = PG222
 
 * Symmetry Operations :
 
 Symmetry  1     X,   Y,   Z
   1.00  0.00  0.00  0.00
   0.00  1.00  0.00  0.00
   0.00  0.00  1.00  0.00
   0.00  0.00  0.00  1.00
 Symmetry  2     -X+1/2,  -Y,   Z+1/2
  -1.00  0.00  0.00  0.50
   0.00 -1.00  0.00  0.00
   0.00  0.00  1.00  0.50
   0.00  0.00  0.00  1.00
 Symmetry  3     -X,   Y+1/2,  -Z+1/2
  -1.00  0.00  0.00  0.00
   0.00  1.00  0.00  0.50
   0.00  0.00 -1.00  0.50
   0.00  0.00  0.00  1.00
 Symmetry  4     X+1/2,  -Y+1/2,  -Z
   1.00  0.00  0.00  0.50
   0.00 -1.00  0.00  0.50
   0.00  0.00 -1.00  0.00
   0.00  0.00  0.00  1.00
  ******   EPSILON ZONES -  Reflection Classes and their multiplicity ******
  EPSILON Zone   1
  Reflections of type h00
  Multiplicity   2
  EPSILON Zone   2
  Reflections of type 0k0
  Multiplicity   2
  EPSILON Zone   3
  Reflections of type 00l
  Multiplicity   2
  EPSILON Zone   4
  Reflections of type hkl
  Multiplicity   1


 OVERALL FILE STATISTICS for resolution range   0.001 -   0.189
 ======================= 


 Col Sort    Min    Max    Num      %     Mean     Mean   Resolution   Type Column
 num order               Missing complete          abs.   Low    High       label 

   1 ASC      0      31      0  100.00     11.8     11.8  36.76   2.30   H  H
   2 NONE     0      16      0  100.00      6.2      6.2  36.76   2.30   H  K
   3 NONE     0      10      0  100.00      3.5      3.5  36.76   2.30   H  L
   4 NONE  170.0 20154.0     0  100.00  2851.78  2851.78  36.76   2.30   F  FP
   5 NONE   18.0   465.0     0  100.00   140.33   140.33  36.76   2.30   Q  SIGFP
   6 NONE    0.0     1.0     0  100.00     0.96     0.96  36.76   2.30   I  FreeRflag


 No. of reflections used in FILE STATISTICS     3161


<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 MTZDUMP:   NO REFLECTIONS LISTED
 Times: User:       0.0s System:    0.0s Elapsed:    0:00
</pre>
<!--SUMMARY_END--></FONT></B>
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<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>




1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: UNIQUE             version 4.2       : 09/08/02##
 ###############################################################
 User: mgwt  Run date: 13/ 5/03  Run time: 9:46:55


 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.


<!--SUMMARY_END--></FONT></B>
 Data line--- CELL 73.5820 38.7330 23.1890 90.0000 90.0000 90.0000
 Data line--- SYMMETRY P212121

 FORMATTED      OLD     file opened on unit  24
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib
<!--SUMMARY_END--></FONT></B>

 Data line--- LABOUT F=FUNI SIGF=SIGFUNI
 Data line--- RESOLUTION 2.300
 Comment line--- ## This script run with the command   ##########
 Comment line--- # unique HKLOUT /y/people/mgwt/work/2003test_1_3_mtz.tmp
 Comment line--- ################################################
 
           Reciprocal space symmetry
     Space group: P212121 ( 19)     Point group: 222     Laue group: mmm
 Asymmetric unit: [mmm] hkl:h>=0, k>=0, l>=0
 
 Original indices for reflection hkl with symmetry number ISYM
 
                              Bijvoet positive
       ISYM              ISYM              ISYM              ISYM
  ISYM   1  +h,+k,+l       3  -h,-k,+l       5  -h,+k,-l       7  +h,-k,-l
 
                              Bijvoet negative
       ISYM              ISYM              ISYM              ISYM
  ISYM   2  -h,-k,-l       4  +h,+k,-l       6  +h,-k,+l       8  -h,+k,+l
 

  (Q)QOPEN: file opened on unit  1      Status: UNKNOWN
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLOUT      Filename: /y/people/mgwt/work/2003test_1_3_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 * Output Program Labels :
 
 H K L F SIGF
 
 * Output File Labels :
 
 H K L FUNI SIGFUNI
 
 * Output File Column Types :
 
 H H H F Q
 

 Maximum and minimum Bragg spacings     2.300 10000.000 Angstroms


 Limits on H,K,L..   0 to  31      0 to  16      0 to  10

 HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 
 
 * Number of Columns =   5
 
 * Number of Reflections =   3235
 
 * Missing value set to NaN in output mtz  file
 
 * Column Labels :
 
 H K L FUNI SIGFUNI
 
 * Column Types :
 
 H H H F Q
 
 * Cell Dimensions :
 
    73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00074     0.18900      (   36.791 -     2.300 A )
 
 * Sort Order :
 
      1     2     3     0     0
 
 * Space group = P212121  (number    19)
 


   5984 reflections tested
   3235 reflections within resolution limits written to output file
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 UNIQUE:  Normal Termination
 Times: User:       0.0s System:    0.0s Elapsed:    0:00
</pre>
<!--SUMMARY_END--></FONT></B>
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<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>




1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: CAD                version 4.2       : 31/07/02##
 ###############################################################
 User: mgwt  Run date: 13/ 5/03  Run time: 9:46:55


 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.


<!--SUMMARY_END--></FONT></B>
 Data line--- LABIN FILE 1  ALLIN
 Data line--- LABIN FILE 2  ALLIN
 Data line--- END
 No CTYP lines input for file:  1
 No CTYP lines input for file:  2
    Indices output even if all data items flagged "missing"
 Warning, NOT all LABOUT data lines given
 Warning, NOT all LABOUT data lines given

  (Q)QOPEN: file opened on unit  1      Status: READONLY
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLIN1      Filename: /y/people/mgwt/work/2003test_1_1_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 Importing CNS file for toxd.
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 toxd /
          native
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 
 * Number of Columns =   6
 
 * Number of Reflections =   3161
 
 * Missing value set to NaN in input mtz  file
 
 * Column Labels :
 
 H K L FP SIGFP FreeRflag
 
 * Column Types :
 
 H H H F Q I
 
 * Associated datasets :
 
    1   1   1   1   1   1
 
 * Cell Dimensions :
 
    73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00074     0.18900      (   36.761 -     2.300 A )
 
 * There is no sort order recorded in the MTZ header
 
 * Space group = P212121  (number    19)
 
 
           Reciprocal space symmetry
     Space group: P212121 ( 19)     Point group: 222     Laue group: mmm
 Asymmetric unit: [mmm] hkl:h>=0, k>=0, l>=0
 
 Original indices for reflection hkl with symmetry number ISYM
 
                              Bijvoet positive
       ISYM              ISYM              ISYM              ISYM
  ISYM   1  +h,+k,+l       3  -h,-k,+l       5  -h,+k,-l       7  +h,-k,-l
 
                              Bijvoet negative
       ISYM              ISYM              ISYM              ISYM
  ISYM   2  -h,-k,-l       4  +h,+k,-l       6  +h,-k,+l       8  -h,+k,+l
 


 Chosen Asymmetric unit of reciprocal space: 
 [mmm] hkl:h>=0, k>=0, l>=0


 ** "Missing" flag set in HKLIN1 to Nan:


 ** "Missing" entries LISTED as           -999.000


 After Processing File_Number:  1
 Number of columns so far    :   6
 Accummulated Out_Put_MTZ_labels are:
  E11=FP  E21=SIGFP  E31=FreeRflag 


 MTZOUT_LABELS are H K L S and -
  FP  SIGFP  FreeRflag 

  (Q)QOPEN: file opened on unit  1      Status: READONLY
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLIN2      Filename: /y/people/mgwt/work/2003test_1_3_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 .
 
 * Number of Columns =   5
 
 * Number of Reflections =   3235
 
 * Missing value set to NaN in input mtz  file
 
 * Column Labels :
 
 H K L FUNI SIGFUNI
 
 * Column Types :
 
 H H H F Q
 
 * Cell Dimensions :
 
    73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00074     0.18900      (   36.761 -     2.300 A )
 
 * Sort Order :
 
      1     2     3     0     0
 
 * Space group = P212121  (number    19)
 


 After Processing File_Number:  2
 Number of columns so far    :   8
 Accummulated Out_Put_MTZ_labels are:
  E11=FP  E21=SIGFP  E31=FreeRflag  E12=FUNI
  E22=SIGFUNI 


 MTZOUT_LABELS are H K L S and -
  FP  SIGFP  FreeRflag  FUNI
  SIGFUNI 
        1 sort keys, in columns    1





  (Q)QOPEN: file opened on unit  1      Status: READONLY
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLIN1      Filename: /y/people/mgwt/work/2003test_1_1_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX  2
 
 * Title:
 
 Importing CNS file for toxd.
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 toxd /
          native
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 
 * Number of Columns =   6
 
 * Number of Reflections =   3161
 
 * Missing value set to NaN in input mtz  file
 
 * Column Labels :
 
 H K L FP SIGFP FreeRflag
 
 * Column Types :
 
 H H H F Q I
 
 * Associated datasets :
 
    1   1   1   1   1   1
 
 * Cell Dimensions :
 
    73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00074     0.18900      (   36.761 -     2.300 A )
 
 * There is no sort order recorded in the MTZ header
 
 * Space group = P212121  (number    19)
 
 * Input Program Labels :
 
 H K L E1 E2 E3 E4 E5 E6 E7 E8 E9 E10 E11 E12 E13 E14 E15 E16 E17 E18 E19 E20 E21
 E22 E23 E24 E25 E26 E27 E28 E29 E30 E31 E32 E33 E34 E35 E36 E37 E38 E39 E40 E41
 E42 E43 E44 E45 E46 E47 E48 E49 E50 E51 E52 E53 E54 E55 E56 E57 E58 E59 E60 E61
 E62 E63 E64 E65 E66 E67 E68 E69 E70 E71 E72 E73 E74 E75 E76 E77 E78 E79 E80 E81
 E82 E83 E84 E85 E86 E87 E88 E89 E90 E91 E92 E93 E94 E95 E96 E97 E98 E99 E100
 E101 E102 E103 E104 E105 E106 E107 E108 E109 E110 E111 E112 E113 E114 E115 E116
 E117 E118 E119 E120 E121 E122 E123 E124 E125 E126 E127 E128 E129 E130 E131 E132
 E133 E134 E135 E136 E137 E138 E139 E140 E141 E142 E143 E144 E145 E146 E147 E148
 E149 E150 E151 E152 E153 E154 E155 E156 E157 E158 E159 E160 E161 E162 E163 E164
 E165 E166 E167 E168 E169 E170 E171 E172 E173 E174 E175 E176 E177 E178 E179 E180
 E181 E182 E183 E184 E185 E186 E187 E188 E189 E190 E191 E192 E193 E194 E195 E196
 E197 E198 E199 E200 E201 E202 E203 E204 E205 E206 E207 E208 E209 E210 E211 E212
 E213 E214 E215 E216 E217 E218 E219 E220 E221 E222 E223 E224 E225 E226 E227 E228
 E229 E230 E231 E232 E233 E234 E235 E236 E237 E238 E239 E240 E241 E242 E243 E244
 E245 E246 E247 E248 E249 E250 E251 E252 E253 E254 E255 E256 E257 E258 E259 E260
 E261 E262 E263 E264 E265 E266 E267 E268 E269 E270 E271 E272 E273 E274 E275 E276
 E277 E278 E279 E280 E281 E282 E283 E284 E285 E286 E287 E288 E289 E290 E291 E292
 E293 E294 E295 E296 E297 E298 E299 E300 E301 E302 E303 E304 E305 E306 E307 E308
 E309 E310 E311 E312 E313 E314 E315 E316 E317 E318 E319 E320 E321 E322 E323 E324
 E325 E326 E327 E328 E329 E330 E331 E332 E333 E334 E335 E336 E337 E338 E339 E340
 E341 E342 E343 E344 E345 E346 E347 E348 E349 E350 E351 E352 E353 E354 E355 E356
 E357 E358 E359 E360 E361 E362 E363 E364 E365 E366 E367 E368 E369 E370 E371 E372
 E373 E374 E375 E376 E377 E378 E379 E380 E381 E382 E383 E384 E385 E386 E387 E388
 E389 E390 E391 E392 E393 E394 E395 E396 E397 E398 E399 E400 E401 E402 E403 E404
 E405 E406 E407 E408 E409 E410 E411 E412 E413 E414 E415 E416 E417 E418 E419 E420
 E421 E422 E423 E424 E425 E426 E427 E428 E429 E430 E431 E432 E433 E434 E435 E436
 E437 E438 E439 E440 E441 E442 E443 E444 E445 E446 E447 E448 E449 E450 E451 E452
 E453 E454 E455 E456 E457 E458 E459 E460 E461 E462 E463 E464 E465 E466 E467 E468
 E469 E470 E471 E472 E473 E474 E475 E476 E477 E478 E479 E480 E481 E482 E483 E484
 E485 E486 E487 E488 E489 E490 E491 E492 E493 E494 E495 E496 E497
 
 * Input File Labels :
 
 H K L FP SIGFP FreeRflag
 
 * Lookup Table : the number indicates the input column no.
 * Array element n corresponds to the nth program label
 
     1    2    3    4    5    6    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0
 

 Reading from HKLIN mtz file_Number = :1
 This file written with MTZLIB Version Number : MTZ:V1.1  
 File HKLIN1 contains a total of      6 Columns
 and a total of       3161 Reflections
  ******   EPSILON ZONES -  Reflection Classes and their multiplicity ******
  EPSILON Zone   1
  Reflections of type h00
  Multiplicity   2
  EPSILON Zone   2
  Reflections of type 0k0
  Multiplicity   2
  EPSILON Zone   3
  Reflections of type 00l
  Multiplicity   2
  EPSILON Zone   4
  Reflections of type hkl
  Multiplicity   1
   Centric Zone   1 Reflections of Type  0kl
   Centric Zone   2 Reflections of Type  h0l
   Centric Zone   3 Reflections of Type  hk0


 For file HKLIN1
 Total Number of HKL read                         =       3161
 Total Number of HKL systematic absent            =          0
 Total Number of HKL reject for resolution limits =          0
 Total Number of HKL passed to sort for this file =       3932

  (Q)QOPEN: file opened on unit  1      Status: READONLY
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLIN2      Filename: /y/people/mgwt/work/2003test_1_3_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX  2
 
 * Title:
 
 .
 
 * Number of Columns =   5
 
 * Number of Reflections =   3235
 
 * Missing value set to NaN in input mtz  file
 
 * Column Labels :
 
 H K L FUNI SIGFUNI
 
 * Column Types :
 
 H H H F Q
 
 * Cell Dimensions :
 
    73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00074     0.18900      (   36.761 -     2.300 A )
 
 * Sort Order :
 
      1     2     3     0     0
 
 * Space group = P212121  (number    19)
 
 * Input Program Labels :
 
 H K L E1 E2 E3 E4 E5 E6 E7 E8 E9 E10 E11 E12 E13 E14 E15 E16 E17 E18 E19 E20 E21
 E22 E23 E24 E25 E26 E27 E28 E29 E30 E31 E32 E33 E34 E35 E36 E37 E38 E39 E40 E41
 E42 E43 E44 E45 E46 E47 E48 E49 E50 E51 E52 E53 E54 E55 E56 E57 E58 E59 E60 E61
 E62 E63 E64 E65 E66 E67 E68 E69 E70 E71 E72 E73 E74 E75 E76 E77 E78 E79 E80 E81
 E82 E83 E84 E85 E86 E87 E88 E89 E90 E91 E92 E93 E94 E95 E96 E97 E98 E99 E100
 E101 E102 E103 E104 E105 E106 E107 E108 E109 E110 E111 E112 E113 E114 E115 E116
 E117 E118 E119 E120 E121 E122 E123 E124 E125 E126 E127 E128 E129 E130 E131 E132
 E133 E134 E135 E136 E137 E138 E139 E140 E141 E142 E143 E144 E145 E146 E147 E148
 E149 E150 E151 E152 E153 E154 E155 E156 E157 E158 E159 E160 E161 E162 E163 E164
 E165 E166 E167 E168 E169 E170 E171 E172 E173 E174 E175 E176 E177 E178 E179 E180
 E181 E182 E183 E184 E185 E186 E187 E188 E189 E190 E191 E192 E193 E194 E195 E196
 E197 E198 E199 E200 E201 E202 E203 E204 E205 E206 E207 E208 E209 E210 E211 E212
 E213 E214 E215 E216 E217 E218 E219 E220 E221 E222 E223 E224 E225 E226 E227 E228
 E229 E230 E231 E232 E233 E234 E235 E236 E237 E238 E239 E240 E241 E242 E243 E244
 E245 E246 E247 E248 E249 E250 E251 E252 E253 E254 E255 E256 E257 E258 E259 E260
 E261 E262 E263 E264 E265 E266 E267 E268 E269 E270 E271 E272 E273 E274 E275 E276
 E277 E278 E279 E280 E281 E282 E283 E284 E285 E286 E287 E288 E289 E290 E291 E292
 E293 E294 E295 E296 E297 E298 E299 E300 E301 E302 E303 E304 E305 E306 E307 E308
 E309 E310 E311 E312 E313 E314 E315 E316 E317 E318 E319 E320 E321 E322 E323 E324
 E325 E326 E327 E328 E329 E330 E331 E332 E333 E334 E335 E336 E337 E338 E339 E340
 E341 E342 E343 E344 E345 E346 E347 E348 E349 E350 E351 E352 E353 E354 E355 E356
 E357 E358 E359 E360 E361 E362 E363 E364 E365 E366 E367 E368 E369 E370 E371 E372
 E373 E374 E375 E376 E377 E378 E379 E380 E381 E382 E383 E384 E385 E386 E387 E388
 E389 E390 E391 E392 E393 E394 E395 E396 E397 E398 E399 E400 E401 E402 E403 E404
 E405 E406 E407 E408 E409 E410 E411 E412 E413 E414 E415 E416 E417 E418 E419 E420
 E421 E422 E423 E424 E425 E426 E427 E428 E429 E430 E431 E432 E433 E434 E435 E436
 E437 E438 E439 E440 E441 E442 E443 E444 E445 E446 E447 E448 E449 E450 E451 E452
 E453 E454 E455 E456 E457 E458 E459 E460 E461 E462 E463 E464 E465 E466 E467 E468
 E469 E470 E471 E472 E473 E474 E475 E476 E477 E478 E479 E480 E481 E482 E483 E484
 E485 E486 E487 E488 E489 E490 E491 E492 E493 E494 E495 E496 E497
 
 * Input File Labels :
 
 H K L FUNI SIGFUNI
 
 * Lookup Table : the number indicates the input column no.
 * Array element n corresponds to the nth program label
 
     1    2    3    4    5    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0    0    0    0    0    0    0    0    0    0    0
     0    0    0    0    0
 

 Reading from HKLIN mtz file_Number = :2
 This file written with MTZLIB Version Number : MTZ:V1.1  
 File HKLIN2 contains a total of      5 Columns
 and a total of       3235 Reflections


 For file HKLIN2
 Total Number of HKL read                         =       3235
 Total Number of HKL systematic absent            =          0
 Total Number of HKL reject for resolution limits =          0
 Total Number of HKL passed to sort for this file =       4071


 Total number read for all files    =       6396
 Total passed to sort for all files =       8003
 Total number systematic absent     =          0
 Total number rejected outside resol=          0


 Number of columns per file:
 File_Number =    1 Number_Columns_Selected =     3

 File_Number =    2 Number_Columns_Selected =     2


  (Q)QOPEN: file opened on unit  1      Status: UNKNOWN
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLOUT      Filename: /y/people/mgwt/work/2003test_1_4_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 * Output Program Labels :
 
 H K L E11 E21 E31 E12 E22
 
 * Output File Labels :
 
 H K L FP SIGFP FreeRflag FUNI SIGFUNI
 
 * Output File Column Types :
 
 H H H F Q I F Q
 
 HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 Importing CNS file for toxd.
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 toxd /
          native
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 
 * Number of Columns =   8
 
 * Number of Reflections =   3235
 
 * Missing value set to NaN in input mtz  file
 
 * Missing value set to NaN in output mtz  file
 
 * Column Labels :
 
 H K L FP SIGFP FreeRflag FUNI SIGFUNI
 
 * Column Types :
 
 H H H F Q I F Q
 
 * Associated datasets :
 
    1   1   1   1   1   1   1   1
 
 * Cell Dimensions :
 
    73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00074     0.18900      (   36.791 -     2.300 A )
 
 * Sort Order :
 
      1     2     3     0     0
 
 * Space group = P212121  (number    19)
 


 Total number from Sorting Routine =       8003
 Final Total of Unique records to HKLOUT =       3235
 Final Total of Missing records to HKLOUT =         74
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 CAD:   *** Normal Termination of CAD ***
 Times: User:       0.2s System:    0.0s Elapsed:    0:00
</pre>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
</html>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>




1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: FREERFLAG          version 4.2       : 04/11/02##
 ###############################################################
 User: mgwt  Run date: 13/ 5/03  Run time: 9:46:56


 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--- COMPLETE FREE=FreeRflag
 Data line--- END

  (Q)QOPEN: file opened on unit  1      Status: READONLY
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLIN      Filename: /y/people/mgwt/work/2003test_1_4_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 Importing CNS file for toxd..
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 toxd /
          native
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 
 * Number of Columns =   8
 
 * Number of Reflections =   3235
 
 * Missing value set to NaN in input mtz  file
 
 * Column Labels :
 
 H K L FP SIGFP FreeRflag FUNI SIGFUNI
 
 * Column Types :
 
 H H H F Q I F Q
 
 * Associated datasets :
 
    1   1   1   1   1   1   1   1
 
 * Cell Dimensions :
 
    73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00074     0.18900      (   36.761 -     2.300 A )
 
 * Sort Order :
 
      1     2     3     0     0
 
 * Space group = P212121  (number    19)
 
  ******   EPSILON ZONES -  Reflection Classes and their multiplicity ******
  EPSILON Zone   1
  Reflections of type h00
  Multiplicity   2
  EPSILON Zone   2
  Reflections of type 0k0
  Multiplicity   2
  EPSILON Zone   3
  Reflections of type 00l
  Multiplicity   2
  EPSILON Zone   4
  Reflections of type hkl
  Multiplicity   1
 * Input Program Labels :
 
 H K L FREE
 
 * Input File Labels :
 
 H K L FP SIGFP FreeRflag FUNI SIGFUNI
 
 * Lookup Table : the number indicates the input column no.
 * Array element n corresponds to the nth program label
 
     1    2    3    6
 
***** All Input Reflections  expected to be binned into two segments *****
 *** labelled 0 or -1 for one segment( test set), and 1 for all the others (work set) ***
 *** The work set will be renumbered 1 through  22 ** 

  (Q)QOPEN: file opened on unit  2      Status: UNKNOWN
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLOUT      Filename: /y/people/mgwt/work/2003test_1_5_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 Importing CNS file for toxd..
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 toxd /
          native
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 
 * Number of Columns =   8
 
 * Number of Reflections =   3235
 
 * Missing value set to NaN in input mtz  file
 
 * Missing value set to NaN in output mtz  file
 
 * Column Labels :
 
 H K L FP SIGFP FreeRflag FUNI SIGFUNI
 
 * Column Types :
 
 H H H F Q I F Q
 
 * Associated datasets :
 
    1   1   1   1   1   1   1   1
 
 * Cell Dimensions :
 
    73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00074     0.18900      (   36.791 -     2.300 A )
 
 * Sort Order :
 
      1     2     3     0     0
 
 * Space group = P212121  (number    19)
 
 Number of reflections:    3235
 Number for flagged reflection for each bin: 
 Reflection flag =:      Number:
                     0               140       0
                     1                 4       0
                     2               134     128
                     3               156     153
                     4               145     144
                     5               125     124
                     6               142     140
                     7               143     140
                     8               173     167
                     9               146     139
                    10               140     137
                    11               151     147
                    12               137     133
                    13               162     159
                    14               145     141
                    15               137     134
                    16               133     127
                    17               151     149
                    18               162     161
                    19               143     138
                    20               162     160
                    21               158     155
                    22               146     146
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 FREERFLAG:  Normal termination
 Times: User:       0.0s System:    0.0s Elapsed:    0:00
</pre>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
</html>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
<pre>




1###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 4.2: MTZUTILS           version 4.2       : 06/08/02##
 ###############################################################
 User: mgwt  Run date: 13/ 5/03  Run time: 9:46:56


 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--- EXCLUDE FUNI SIGFUNI
 Data line--- END

  (Q)QOPEN: file opened on unit  1      Status: READONLY
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLIN      Filename: /y/people/mgwt/work/2003test_1_5_mtz.tmp
<!--SUMMARY_END--></FONT></B>

 HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 Importing CNS file for toxd...
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 toxd /
          native
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 
 * Number of Columns =   8
 
 * Number of Reflections =   3235
 
 * Missing value set to NaN in input mtz  file
 
 * Column Labels :
 
 H K L FP SIGFP FreeRflag FUNI SIGFUNI
 
 * Column Types :
 
 H H H F Q I F Q
 
 * Associated datasets :
 
    1   1   1   1   1   1   1   1
 
 * Cell Dimensions :
 
    73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00074     0.18900      (   36.761 -     2.300 A )
 
 * Sort Order :
 
      1     2     3     0     0
 
 * Space group = P212121  (number    19)
 

 Reading from HKLIN MTZ File_Number = : 1
 This file written with MTZLIB Version Number : MTZ:V1.1  
 File HKLIN contains a total of      8 Columns
 and a total of       3235 Reflections
 
           Reciprocal space symmetry
     Space group: P212121 ( 19)     Point group: 222     Laue group: mmm
 Asymmetric unit: [mmm] hkl:h>=0, k>=0, l>=0
 
 Original indices for reflection hkl with symmetry number ISYM
 
                              Bijvoet positive
       ISYM              ISYM              ISYM              ISYM
  ISYM   1  +h,+k,+l       3  -h,-k,+l       5  -h,+k,-l       7  +h,-k,-l
 
                              Bijvoet negative
       ISYM              ISYM              ISYM              ISYM
  ISYM   2  -h,-k,-l       4  +h,+k,-l       6  +h,-k,+l       8  -h,+k,+l
 
 For EXCLUDE Option, Column Label >> FUNI                          
 will be Excluded from File_Number:   1
 For EXCLUDE Option, Column Label >> SIGFUNI                       
 will be Excluded from File_Number:   1

  (Q)QOPEN: file opened on unit  2      Status: UNKNOWN
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 Logical Name: HKLOUT      Filename: /y/people/mgwt/TEST/toxd.mtz
<!--SUMMARY_END--></FONT></B>

 * Input Program Labels :
 
 H K L FP SIGFP FreeRflag FUNI SIGFUNI
 
 * Input File Labels :
 
 H K L FP SIGFP FreeRflag FUNI SIGFUNI
 
 * Lookup Table : the number indicates the input column no.
 * Array element n corresponds to the nth program label
 
     1    2    3    4    5    6    7    8
 
  Reflections are forwarded to output file:      3235
 HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX  1
 
 * Title:
 
 Importing CNS file for toxd...
 
 * Number of Datasets =   1
 
 * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
 
        1 toxd /
          native
             73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 
 * Number of Columns =   6
 
 * Number of Reflections =   3235
 
 * Missing value set to NaN in input mtz  file
 
 * Missing value set to NaN in output mtz  file
 
 * Column Labels :
 
 H K L FP SIGFP FreeRflag
 
 * Column Types :
 
 H H H F Q I
 
 * Associated datasets :
 
    1   1   1   1   1   1
 
 * Cell Dimensions :
 
    73.5820   38.7330   23.1890   90.0000   90.0000   90.0000
 
 *  Resolution Range :
 
      0.00074     0.18900      (   36.791 -     2.300 A )
 
 * Sort Order :
 
      1     2     3     0     0
 
 * Space group = P212121  (number    19)
 
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 MTZUTILS:  Normal termination
 Times: User:       0.0s System:    0.0s Elapsed:    0:00
</pre>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
</html>
<!--SUMMARY_END--></FONT></B>

#CCP4I TERMINATION STATUS 1 
#CCP4I TERMINATION TIME 13 May 2003  09:46:56
#CCP4I MESSAGE Task completed successfully