[sharp-discuss] space group problem

Julian Adams jadams at svi.edu.au
Tue Oct 12 02:15:24 BST 2004


Dear sharp list


I am running sharp 2.0.1/sushi 3.0.15 on a redhat linux i386 machine
with ccp4 version 5.0.2

when I submit a MIR(AS) job starting with a native set in MTZ and three
derivatives (Hg, U & W) in SCA format, the job quits at the data
collection stage with a space group error

The data is in space group P 1 1 2 (1003) which is found in the
/xray/progs/ccp4-5.0/lib/data/syminfo.lib library.

Sharp itself has run truncate on the .sca files so I don't see the
source of the error.


below are the log files

Many thanks

Julian Adams



Collecting all data
(start: Tue Oct 12 10:45:31 EST 2004)

 Copyright (C) 1999-2002 Clemens Vonrhein and the
                         Buster Development Group.

               All rights reserved.

    Use of this program implies acceptance of conditions
    given in the SHARP licence agreement.

    (please reload this document from time to time!)

1. native dataset (nat)
   1.1 collecting data
(explanation)    (details)

 NOTE    : resolution limits = 13.40 2.30 Ã?

2. derivative 1 (der1)
   2.1 analysing anomalous differences
(explanation)    (details)
/home/sharp/sharp/bin/sharp/autoSHARP/collect.sh: line 195: 4366 Done
prepcards "mode batch" "read $$.AnalyseMtzDano.mtz MTZ" "select all"
"calc col tmp = col $4 abs" "absent col tmp if col tmp = 0" "absent col
$2 if col $3 <= 0" "absent col $3 if col $3 <= 0" "absent col $3 if col
$2 <= 0" "absent col $2 if col $2 <= 0" "select centro" "absent col $4
if col $5 <= 0" "absent col $5 if col $5 <= 0" "select all" "absent col
$4 if col $5 <= 0" "absent col $5 if col $5 <= 0" "calc col Qratio = col
tmp col $2 /" "delete col tmp" "write $autoSHARP_AnalyseMtzDano_mtz MTZ
column $2 $3 $4 $5 $autoSHARP_AnalyseMtzDano_isym Qratio" "stop" 4369
Aborted | $CBIN/sftools >$aSid_log 2>&1

 ERROR   : (see    AnalyseMtzDano_der1.log)

AnalyseMtzDano_der1.log

OPTIONS ARE:

    ABSENT      MODE      CALC  CHECKHKL  COMPLETE    CORREL
    DELETE    EXPAND       FFT    FOURPT    HLCONV       I2F
      LIST       MAP    MAP2SF     MAPIN  MAPLIMIT    MAPOUT
   MAPSTAT     MERGE   OPTION1   PHASHFT      PLOT     PURGE
      READ    REDUCE   REINDEX     RFREE    SELECT       SET
      SORT      STOP    WINDOW     WRITE

>> give your option (or hit <return> to list options)

selected: MODE    


  SFTOOLS is now in BATCH mode

>> give your option (or hit <return> to list options)

selected: READ    



 OPENED INPUT MTZ FILE 
 Logical Name: 3371.AnalyseMtzDano.mtz   Filename:
3371.AnalyseMtzDano.mtz 


Reading file :
3371.AnalyseMtzDano.mtz                                          
With format  : MTZ

Environment variable SYMINFO not set ... guessing location of symmetry
file. 
 SYMINFO file set to /xray/progs/ccp4-5.0/lib/data/syminfo.lib 
  WARNING: illegal spacegroup identifier

  1003  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  CA  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  CACC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  ABC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  ABC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  ABC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  ABC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  ABC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  CC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  ABC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  ABC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  CA  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  ABC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  ABC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  CACC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  C  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  RIC  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212          93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information
  WARNING: illegal spacegroup identifier

  P  not recognized

  Use one of the following names or numbers

  If you use a non standard setting then you are
  advised to transform your indices (and coordinates)
  to the standard setting. Use option REINDEX in
  SFTOOLS and whatever is available for your PDB
  Alternatively you can add your non-standard setting
  to subroutine GETSYM. The source code header
  explains how to do this.

    1 P1               3 P2              -3 P112             4 P21       
   -4 P1121            5 C2              -5 A112            16 P222      
   17 P2221           18 P21212          19 P212121         20 C2221     
   21 C222            22 F222            23 I222            24 I212121   
   75 P4              76 P41             77 P42             78 P43       
   79 I4              80 I41             89 P422            90 P4212     
   91 P4122           92 P41212       fmt: end of file
apparent state: unit 5 (unnamed)
last format: (a10)
lately reading sequential formatted external IO
   93 P4222           94 P42212    
   95 P4322           96 P43212          97 I422            98 I4122     
  143 P3             144 P31            145 P32            146 R3        
 -146 R3R            149 P312           150 P321           151 P3112     
  152 P3121          153 P3212          154 P3221          155 R32       
 -155 R32R           168 P6             169 P61            170 P65       
  171 P62            172 P64            173 P63            177 P622      
  178 P6122          179 P6522          180 P6222          181 P6422     
  182 P6322          195 P23            196 F23            197 I23       
  198 P213           199 I213           207 P432           208 P4232     
  209 F432           210 F4132          211 I432           212 P4332     
  213 P4132          214 I4132     

  Now give your space group name/number or hit
  <return> to keep the old information






-- 
Julian J. Adams Ph.D.
Research Scientist
Biota Structural Biology Laboratory
St. Vincent's Institute 
9 Princes St.
Fitzroy, Victoria, 3065
AUSTRALIA

Tel. 61-3-9288 2480, Fax. 61-3-9416 2676



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