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(/,1X,A)(/,X,A,I5,A,3I4,/,X,A)(A,A)(2F7.1,3x,2F7.1,3x,2F7.1,I5,3F8.2)(/,A)(A,I3)(//,A,4X,A,/,A,/,A,2F10.2)(A,4X,A,I1,2F10.4)(A,4X,A,I2,2F10.4)(A,4X,8F8.2)(A,4X,2F8.2)(A5,I1)(A5,I2)(A5,I3)(a,2x,a4,3f7.3,1f7.3,1x,a4,1x,1f8.3)(a,2x,a4,3f7.3,2f7.3,1x,a4,1x,6f8.3)(a,2x,a4,3f7.3,1f7.3,1x,a4,1x,6f10.5)(a,2x,a4,3f7.3,2f7.3,1x,a4,1x,6f10.5)(a)(' END')('eof')$Date: 2002/08/05 15:05:32 $MLPHAREThis is the last REFINEMENT cycleThis is the last cycle - PHASING ONLY*** Monitoring: reflection no. HKL = ------------------------------------------------------------ FNAT sdFNAT FcalcA FcalcB Fph sdFph REF FCALC ACALC FCALCW ** No phase information for this reflection *** Finished phasing cycle *** DERIV DCYCLE PHASE ALL REFCYC ALL KBOV ALL RESO SCALEFPH ISOE RESO ANO ANOE ATOMBFAC ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALLUFKEEPNormal termination **** ERROR OCCURRED DURING READ OF INPUT DATA TAPE ****(//,A,I4,A,/,A,/,A)(a,a)(A,I3,A)(3X,A,A)(A)(/a,a/)(A,F7.1,A,/)(/,a,f7.1,a)(/,a,2f8.2)(/,a,f5.1,a)(/)(A,3x,A)('#!/bin/sh')\ ** ERROR ** There are lines allocated to store the keyworded input script, but this script is longer. Increase the parameter MaxScrLines in s/r RCARDS.Script length exceeded (see above) keyword TITLE cannot be used after DERIV Key_Word Error, Not Enough Tokens for RESOLUTION line, Ignoring this line. keyword SYMM cannot be used after DERIV keyword CYCL/PHAS cannot be used after DERIVPHAS keyword CENT cannot be used after DERIV **** CENTRIC Reflections only used *** **** Every -th Reflection used for refinement*** keyword LABI cannot be used after DERIV@@@@@@91@92@93@94@95@96@97@98@99@100@101@102@103@104@105@106@107@108@109@110 keyword LABO cannot be used after DERIVALL All input columns to go to output??? keyword ANGL cannot be used after DERIV keyword PRINT cannot be used after DERIVCORSTANOSAVFRMSFAVERMSEW1AVW1RMW2AVW2RMFOMFOM subkeyword is undocumented and has no functionalityMONSIGFPHSIGFPFP **** Option removed to rescale all data ****DISODANO keyword THRE cannot be used after DERIV keyword HLOUT cannot be used after DERIV keyword FHOUT cannot be used after DERIV keyword SCRIPT cannot be used after DERIV keyword COORD cannot be used after DERIV keyword APPLY cannot be used after DERIV Refined derivative scale factors will be applied to output columns. **** Give input label for SIG(Fph) ** **** Give input label for SIG(DPh) **HKLIN Cannot find input file HKLIN Execution Halted Inconsistent symmetry information Opening Brookhaven file for refined coordinates ....OUTPUTXYZOUTRCARDS: error when opening output COORDinate fileREMARK This is output from MLPHARE in a pseudo-PDB formatREMARK List of refined heavy atom coordinates (orthogonalREMARK axes) for each derivative If phasing flag NE 0 - input phases will be combined with calculated phases. EXCLUDE Reflections if FP < No output LABELS requested, AND HL coefficients requested??HKLOUT[unnamed] EXCLUDE Reflections if FPH < EXCLUDE Reflections if abs(FPH -FP) > EXCLUDE Reflections if abs(FPH(+) -FPH(-)) > EXCLUDE Reflections if abs(FPH(+) -FPH(-)) < Resolution limits for anomalous data Cannot refine X parameters with CENTRIC data only in this Polar spacegroup! Cannot refine Y parameters with CENTRIC data only in this Polar spacegroup! Cannot refine Z parameters with CENTRIC data only in this Polar spacegroup! Fixing first X coordinate for Polar spacegroup Fixing first AX coordinate for Polar spacegroup Fixing first Y coordinate for Polar spacegroup Fixing first AY coordinate for Polar spacegroup Fixing first Z coordinate for Polar spacegroup Fixing first AZ coordinate for Polar spacegroup You are not using this derivative for phasing Resetting the phasing flags to include itResetting the phasing flags to include this derivative ***Error - should have word PHASE or REF or KBOV**PHASEREFKBOV ** Error in KEYWORD ** ** request number > NumRefCycles ** ***Error - should have word FPRIME or FDOUBLEPRIME **FD No match for atom label No BFAC??? Execution Halted - Error - should have word B OCC X Y Z etc OCCAOCCABAXAYAZ Cannot refine anomalous parameters with CENTRIC data! Execution Halted - ** Error in KEYWORD ** Execution Halted - request number > NumRefCycles You are neither REFINING nor OUTPUTTING PHASES??? UNKNOWNNEWPARM$MLPHARE HKLIN HKLOUT NEWPARM mlphare HKLIN << eofDERI- ! Line was too long so it was truncatedCCP4_mlphareCCP4maximum likelihood heavy atom refinement & phase calculationccp4@dl.ac.uk, ccp4@yorvic.york.ac.ukZ.Otwinowski or E.Dodsonphasing Execution Halted Execution Halted - error in KEYWORD Execution Halted 35(a,/,3F4.0,2F7.1,/,a,2F10.4) OUTHKL abest fom (///)(3x,F5.3,I7,2F7.1,I8,2f7.1)(3x,A,I7,2F7.1,I8,2f7.1)(3x,F5.3,3x,F6.2,I7,2F7.1,I8,2f7.1)(3x,A,9X,I7,2F7.1,I8,2f7.1)(3x,F5.3,3x,F6.2,I7,2F8.1,2f7.1,3x,I8,3F8.1)(3x,A,9X,I7,2F8.1,2F7.1,3x,I8,3f8.1)(3x,F5.3,3x,F6.2,2(I8,2F7.1,F5.2,f7.2))(3x,A,9x,2(I8,2F7.1,F5.2,f7.2))(3x,F5.3,3x,F6.2,2(I8,2F7.1,F5.1,f7.2))(3x,A,9x,2(I8,2F7.1,F5.1,f7.2))(/,a,/,a,i3,/,a)(3x,F5.3,I8,2F8.1,2x,2F8.2)(3x,a,I8,2F8.1,2x,2F8.2)(3x,F5.3,I8,2F8.1,2x,2F8.1)(3x,a,I8,2F8.1,2x,2F8.1)(3x,F5.3,I8,1F8.1,2x,2F8.2)(3x,a,I8,1F8.1,2x,2F8.2)(3x,F5.3,I8,1F8.1,2x,2F8.1)(3x,a,I8,1F8.1,2x,2F8.1) Definition of " OLD WEIGHT ( W1)" W1 = Phase Prob /(SIGFPH**2 + VCALC + Esq at this resolution) VCALC = SIG(Fp)**2 * ((FP**2 + FPA * FHA + FPB * FHB) / (FP * FPH))**2 FPA = FP * COS(PHIx) , FPB = FP * SIN(PHIx) PHIx takes all values round the phase circle FHA = FH * COS(PHIH) FHB = FH * SIN(PHIH) Definition of " NEW WEIGHT" ( W2) W2 = FOM/( SIGFP**2 + SIGFPH**2) last refinement cycle last phasing cycle Refinement cycle - deriv Phasing cycle - deriv $$TOTAL ******************************************************* Analysis of anomalous phasing for Derivative(/,a,/,a,/,a,/,a,/,a,/,a,/,a) The orthogonalisation code is: B PARALLEL TO KO C* PARALLEL TO LO B* PARALLEL TO YO C PARALLEL TO ZO The real matrix pre-multiplies column vector {x y z} in fractional coordinates to get orthogonal coordinates. The reciprocal matrix is its inverse. This is not the same as PDB standard NCODE 1. These matrices are used when refining anisotropic temperature factors, although the orthogonal axis definition is irrelevant. Execution Halted 30(a,3f10.2)S/R PHASE: IFLAG OUT OF RANGE check refinement(a,i6,9(/,a,3x,4f8.1))In REFINE: No of resoln shells:FNativeScaled SIGNAT ABEST FOM DERIV F D SIG FCALC In REFINE: No of resoln shells: FHCALC A B Aano Bano(3x,F5.3,I8,F8.4,I8,f8.4,I8,F8.4)(/,a,29x,a,/,8i8,4x,i8,/,a,/,8f8.4,4x,f8.4)(/,a) Number of Measurements phased -ACENTRIC TOTAL Mean Figure of Merit No ACENTRIC reflections were phased Number of Measurements phased -CENTRIC No CENTRIC reflections were phased Number of Measurements phased -ALL *** No shifts are applied on the last cycle ***(///,3A,I4)(//,A)(i8,3A8)(i8,2A8,F8.4)(i8,A8,F8.4,A8)(i8,F8.4,2A8)(i8,A8,2F8.4)(i8,F8.4,A8,F8.4)(i8,2F8.4,A8)(i8,3F8.4) LPAXISX Y Z This is P1: Origin anywhere Number of Alternate origins for Spacegroup: is infinite. This is a Polar+ spacegroup: Origin anywhere in A B plane This is a Polar+ spacegroup: Origin anywhere in A C plane This is a Polar+ spacegroup: Origin anywhere in B C plane Number of Alternate origin containing planes for Spacegroup: This is a Polar spacegroup: Origin is not fixed along A axis This is a Polar spacegroup: Origin is not fixed along B axis This is a Polar spacegroup: Origin is not fixed along C axis Number of Alternate origin containing lines for Spacegroup: is: Norigin Ox Oy Oz ?? 4.2 CCPDPN: illegal status : CCPDPN: illegal type: Message number 00000000Last system error message:: WARNING: $TEXT:Warning: $$ comment $$ ('CCP4 software suite: library version ', A)('CCP4 software suite: patch level ', A)('Program: ', A)NOHTMLNOSUMMUse: -d filenameUse: -e filename; version Ignoring switch CINCLCINCL:environ path name too longSYS$LOGINHOMESYS$LOGIN:Opening file READONLY#!Too many logical names in environ file: =Missing = in environ file: .Bad extension in environ file: default.def path name too longMissing = in defaults file: Processing Command Line ArgumentsUse: ...End of pre-processing stageError reading environ or default fileCCPNUN: Can't find an unused unit$Date: / /1920(A,3I4,F8.1,A,F8.1)CENTR: CENTRIC not called firstCENTPHASE: CENTRIC not called firstCENTPHASE: This is not a centric reflection!CENTPHASE: There are no centric zones defined! Centric phase possibilities or CURWIN ****** EPSILON ZONES - Reflection Classes and their multiplicity ****** EPSLN: have to have at least one EPSILON ZONE(A,I4) Illegal number in field Real number expected at end of line(' ERROR with label assignments ',A,' and ',A)(' Neither ',A,' nor ',A,' recognised')(' OR maybe ',A,' has been assigned twice ')ERRWIN Error this program has no PROGRAM LABELS **** Warning no argument given for LABIN ERROR Program label assigned twiceInput column assignment does not match program labels **** Error !!!! for LABIN **** **** NOT ENOUGH ARGUMENT PAIRS of type Prog_label = User_label Error this program has no OUPUT LABELS **** Warning no argument given for LABOUTFor This Program Default labels will be used if possibleOutput column assignment does not match program labels **** Error !!!! for LABOUT **** Not enough argument pairs of type Prog_label = User_label(' OR maybe ',A,' has been assigned twice')**** Warning: no argument given for LABIN **** Not enough argument pairs of type (A,I3,A,1X,I1,1X,A)(10A)(15I5)From LRASSN : Index is out of range (allowed 1..)From LRASSN : User input label does not match any file labelFrom LRASSN : Program Label was not assigned* Input Program Labels :* Input File Labels :* Lookup Table : the number indicates the input column no.* Array element n corresponds to the nth program labelFrom LRASSN : Column type for program label does not match - file label is Error in label assignmentsFrom LRCELL : IndexFrom LRCLAB : IndexFrom LRCLID : IndexFrom LRCLOS : IndexFrom LRHIST : Index(A,A,I3,A)(A,I6)(A,I4,A,A,A,A,A)(A,I4,A,I4)(A,I4,A,A,I4,A)(A,I3,A,A,I3,A)(A,I4,A,I4,A)(I3)From LROPEN : IndexFrom LROPEN : Wrong index in call, files already open for read AND write on index pretty seriousFrom LROPEN : Wrong index in call, file already open for read on index all header info will be lost write on index output header may be corruptedRO WARNING: no architecture information in file -- assuming native.? From LROPEN : Error reading 1st record of MTZ fileMTZ From LROPEN : File is not an MTZ fileHEADER INFORMATION FROM INPUT MTZ FILE ON INDEXVERSMTZ:V1.1 MTZ version of file incompatible with this version of the softwareMTZ file, Version Stamp TITLNCOL From LROPEN : too many batches in file, maximum isCELLSORTSYMIFrom LROPEN : Unrecognised Lattice type in header, set to PSYMMFrom LROPEN : An error occured reading symmetry from header, No symmetry information storedRESOVALMCOLUFrom LROPEN : Column Label has unrecognised type () - set to RNDIFPROJCRYSDATADCELDWAVBATCFrom LROPEN : Batch information in MTZ header inconsistentENDFrom LROPEN : Illegal keyword in MTZ header - line ignoredFrom LROPEN : Header indicates columns, but minimum allowed columns in MTZ file is columns, but there were column labels in header datasets, but PROJECT records in header symmetry ops, but ops were present in header batches, but serial numbers presentMTZHISTMTZBATSMTZENDOFHEADERSFrom LROPEN : Unrecognised line in MTZ file header - file may be corrupt, continuing ...From LROPEN : MTZ header indicates that file is standard MTZ but there are batch headers present - ignoring them Changing "rhombhedral" to "hexagonal" Changing "hexagonal" to "rhombhedral"(2A,3I4,2A,F10.6)From LRREFF : IndexFrom LRREFF : There is no file open for read on indexFrom LRREFF : Error reading file - only words transferred, wantedFrom LRREFF : S value outside range from header, reflection S =Corrupt MTZ file?From LRREFM: IndexFrom LRREFM : There is no file open for read on index(A,I2)From LRREWD : IndexFrom LRREWD : There is no file open on indexFrom LRRSOL : IndexFrom LRSORT : IndexFrom LRSYMI : IndexFrom LRSYMM : IndexFrom LRTITL : Index(A,A,I4)(A,1X,A,I3,A,I3,A,1X,A)(A,I4,A)From LWASSN : IndexFrom LWASSN : Not enough output columns - minimum allowed isFrom LWASSN : Too many output columns - maximum allowed isFrom LWASSN : Column type for output program label file label is From LWASSN : Duplicate column labels in output file,columns and both have the labelFrom LWASSN : Unrecognised output column type, column, set to R* Output Program Labels :There were NO output program labels* Output File Labels :* Output File Column Types :(A,A,A)From LWCELL : IndexFrom LWCELL : You are changing the cell after you havewritten reflections to file - resolution limits will be wrong(A4,1X,I8,1X,I12,1X,I8)(A4,1X,6F10.4)(A4,1X,5I4)(A6,1X,2I3,1X,A1,1X,I5,1X,A,1X,A)(A4,1X,2F12.5)(A4,1X,A4)(A4,1X,F18.5)(A6,1X,A,1X,A,1X,2F17.4,1X,I4)(A6,1X,A,1X,A,1X,2F17.4)(A4,1X,I8)(A7,1X,I7,1X,A)(A5,3X,I7,1X,6F10.4)(A6,2X,I7,1X,F10.5)(A5,1X,12I6)(A7,1X,I3)(A7)(A15)From LWCLOS : IndexVERS MTZ:V1.1 TITLE SYMINFSYMM NANCOLUMNNDIFFRNPROJECTCRYSTALDATASETDCELLDWAVELBATCHEND MTZ HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX(A,I2,A,I2,A)From LWHIST : IndexFrom LWHIST : too many history lines ( lines writtenFrom LWIDAS : IndexFrom LWIDAS : Not enough output columns -From LWIDAS : Too many output columns - maximum allowed is(A,I2,A)From LWOPEN : IndexFrom LWOPEN : File already open for write on index - disaster!NEWFrom LWREFL : IndexFrom LWREFL : There is no file open for write on indexFrom LWSORT : IndexFrom LWSYMM : Index***Warning : You are changing your symmetry operations from :***To :From LWSYMM : Unrecognised lattice type input ... value ignoredFrom LWTITL : IndexFrom LWTITL : New title is too long, truncated to charsFrom LWTITL : Title is too long, truncated to(A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file Data STANDARD PDB COORDINATE SETTING WILL BE ASSUMED IF NO SCALE CARDS PRESENT IN INPUT COORDINATE FILEResolution missing**** Error input assignment does not match program labels No symmetry data !!!Warning: symmetry already givenWarning: R switched to HFrom SET_MAGIC : Index Error opening ATOMSF fileATOMSFError opening library fileError reading library file No match for full atom ID - subtract one character No match for atom ID ERROR: in WBCELL file has not been opened ERROR: in WBCELL file is of type input ERROR: in WREMARK file has not been opened(80A1) ERROR: in XYZADVANCE file has not been openedSCALTERATOM (I5)(I4) ERROR: in XYZATOM file has not been opened D (6I7)(3F8.3,2F6.2) ERROR: in XYZCOORD has not been opened*** Cannot convert to fractional coord. ****** Cannot convert from fract. to ortho. coordinates ***ANISOUCBINCHTMLCCP_PROGRAM_IDCCP_SUPPRESS_HTMLCCP_SUPPRESS_SUMMARY(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callPRINTERTERMCCP4_OPENNL:nl:/dev/nullUNFORMATTEDFORMATTEDSEQUENTIALDIRECTDELETEWORDSFORTRANLISTSCRATCHCCPOPN Logical name has no associated file name Open failed: File: Logical name: , Filename: ERROR in s/r GETELAPSED calling ETIME(1X, A)()UGERR4.2.2(Z8.8)(I5.5)Non standard logical name Too many logical namesundeflibprtbesdicCLIBDCLIBD:CLIBD not defined/.scrscrCCP4_SCRCCP4_SCR:CCP4_SCR not definedinCannot find file Cannot create environment variable Cannot create logical name *** Warning*** Error*** Program Terminated *** Unrecognised errorProgram continuing ...CUNLINK: Can't unlinkCCPALC: can't allocate memoryFrom LRID : Index(I8,1X,A,' / ',A)(9X,A)(9X,6F10.4)(9X,F10.5)(A,I7)(A,F18.2,A)(200I4)(A,1X,A,2X,2I19,1X,I8)(A,1X,A,2X,2I19)(A,1X,A,2X,2F19.4,1X,I8)(A,1X,A,2X,2F19.4)(6F10.4)(2F12.5,6X,A,F9.3,A,F9.3,A)(5I6)(A,I4,6X,A)(A,A,A,I5,A)From LHPRT : Index* Title:* Number of Datasets =* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:* Number of Columns =* Number of Reflections =* Missing value set to NaN in input mtz file* Missing value set to in input mtz file* Missing value set to NaN in output mtz file in output mtz file* Number of Batches =* Column Labels :* Column Types :* Associated datasets :* Column Labels, Types, Ranges [and Dataset IDs] :* Cell Dimensions :* Resolution Range :( - A )* Sort Order :* There is no sort order recorded in the MTZ header* Number of Symmetry Operations = * Number of Primitive Operations = * Space Group =* Lattice Type = * Point Group Name = * Symmetry Operations :* Space group = (number From LRHDRL : Error reading header record from MTZ file, want 80 bytes, got Bad attribute in QOPEN: (4I8)(A,A,I2,A)RBATHD error: Error reading batch header record from MTZ file, only words read **Symmetry Operator ERROR** **Invalid Character... ** **Blank Operator Field****Symmetry Operator ERROR****No Operator****Last General Position is INCOMPLETE****SYMMETRY OPERATOR ERROR**(A,A,I2,A,I8)From LRBRES : IndexFrom LRBRES : File open on index is NOT a multi-record file has no batch number From LRBSETID : IndexFrom LRBSETID : no batches present to read!(A,I3,5X,A)(4F6.2)SYMTR3: character array too short(I1,A1)(1X,A1), Symmetry(A,4I8)BH BHCH From LWID : Index ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****(1X,A,A,A)(A,I5)(A,A,I5,A)(A,A,A,A)SYMOP 1MSYMLB3: the supplied spacegroup name "" is an integerMSYMLB3: resetting spacegroup number to MSYMLB3: Error in format of SYMOP file: PABCIHRCUPGHEMSYMLB3: Problem with sym op - determinant ne -+1 space group number in SYMOP fileMSYMLB3: Spacegroup returned as zero - the supplied spacegroup name was not found in the SYMOP file Symm operators and have a problem.MSYMLB3: No symmetry information for space group numberMSYMLB3: Symmetry operators are not a closed group Something wrong for space group number(1X,A)(A,I4,2F6.1,4(/,4F10.3)) NSYM REAL RECIP ROTATOMHETAANISTER **FRACTIONAL/ORTHOGONAL MATRICES NOT SET UP** No knowledge of input orthogonalisation(I8)(a,i3,4(/,4f10.3))(a,i4,a,2(/a,4(/,4f10.3)))(6X,3F9.3,3F7.2,1x,a15)(1X,4F8.3,5X,4F8.3)(10X,3F10.6,5X,F10.6)(A,F15.4) *** ERROR: too many coordinate files open. ***INPUT ERROR: : does not existCIFPDBREMARK 290555 remark 290 Symmetry operators from symop.lib and remark 290 inputdo not match: Remark 290 symop.lib Problem with symmetry match No Space group given on PDB CRYST1 line MATRICES DERIVED FROM CRYST1 CARD IN COORDINATE FILE RF RO Unit cell volume generated from SCALEi cards Percentage error is Error in rwbrook.f - disagreement between cell and PDB file No unit cell volume currently stored MATRICES DERIVED FROM SCALE CARDS IN COORDINATE FILE RF RO Warning - No ORTH code ORTHOGONALISATION CODE: TRANSLATIONS ALSO SPECIFIED NO CRYST CARDS READ FROM NO SCALE CARDS READ FROM BYTESUSERLOGNAME;w+r+rMemory allocation failedCCP4_USTENV: Memory allocation failedCCP4_QOPEN: can't open CCP4_QOPEN: error unlinking CCP4_QOPEN: fseek failed onNATIVEMTZCONVERT_FROMBEIEEELEIEEEVAXCONVEXNATIVECCP4_QRARCH: seek failed on CCP4_QRARCH: can't read machine stamp in CCP4_QWARCH: seek failed on CCP4_QWARCH: can't write machine stamp to CCP4_QCLOSE: qopen not yet calledCCP4_QCLOSE: failed on CCP4_QMODE: qopen not yet calledCCP4_QMODE: bad modeCCP4_QREAD: qopen not yet calledCCP4_QREAD: seek error on file CCP4_QREAD: i/o error on CCP4_QREAD: bad file real type in conversionCCP4_QREAD: bad file integer type in conversionCCP4_QREAD: bad native real type in conversionCCP4_QREAD: Bad modeCCP4_QREADC: qopen not yet calledCCP4_QREADC: seek error on file CCP4_QREAD:C i/o error on CCP4_QWRITE: qopen not yet calledCCP4_QWRITE: seek failed on CCP4_QWRITE: i/o error (may be out of disc space): CCP4_QWRITC: qopen not yet calledCCP4_QWRITC: seek failed onCCP4_QWRITC: i/o error (may be out of disc space): CCP4_QSEEK: qopen not yet calledCCP4_QSEEK failed -- maybe corrupt file: CCP4_REWIND: qopen not yet calledCCP4_REWIND failed -- maybe corrupt file: CCP4_QBACK: qopen not yet calledCCP4_QBACK failed on CCP4_QSKIP: qopen not yet calledCCP4_QSKIP failed on CCP4_QINQ: qopen not yet calledCCP4_QINQ: seek failed on CCP4_QLOCATE: qopen not yet calledCCP4_ISNAN: bad nativeFT%oFailure in ccp4mallocFailure in ccp4reallocFailure in ccp4callocFrom LPHIST : Index* There is no History information in this MTZ file* HISTORY for current MTZ file : (1X,A,I2)(1X,A,I2,A,A) (Q)QOPEN: bad mode: diskio.dft(Q)QOPEN status changed from NEW to UNKNOWN for (Q)QOPEN NEW file already exists: (Q)QOPEN failed - no streams left(Q)QOPEN Logical name (Q)QOPEN failed - File name: (Q)QOPEN: file opened on unit Status: Logical Name: Filename: **** Incorrect (0.0) CELL element in subroutine rbfro1?? ****(1X,A,I3,A,I3)(A,4X,I4)(A,4X)(A,4X,I3)(4(2X,F8.3))(I4,A) Reciprocal space symmetry operator same as PG23PG432PG422PG321PG622PG312PG222PG2APG2PG1PG2CPG3PG4PG6 Number of primitive symmetry operators Number of symmetry operators The point group for these symmetry operators is Resorted symmetry( all primitives first) **** ICENTR gives axis of centering ***** No centering (P spacegroups) Centering around a-axis (A spacegroups) Centering around b-axis (B spacegroups) Centering around c-axis (C spacegroups) Centering on all faces (F spacegroups) Body centering (I spacegroups) Rhombohedral centering (R spacegroups with hexagonal axes) (NOTE: R-spacegroups with rhombohedral axes have ICENTR = 0 !) **** Screw axes are: ***** fold screw axis along A fold screw axis along B fold screw axis along C *** KLASS: a crystal class name used in MDF files *** TRICLINIC 1_BAR (PG1) sgs 1 MONOCLINIC I 2/M (PG2) B-UNIQUE sgs 3 - 5 ORTHORHOMBIC MMM (PG222) sgs 16 - 24 TETRAGONAL I 4/M (PG4) sgs 75 - 80 TETRAGONAL II 4/MMM (PG422) sgs 89 - 98 TRIGONAL I 3_BAR (PG3)HEXAGONAL AXES sgs 143-146 TRIGONAL II 3_BAR (??) RHOMBOHEDRAL AXES sgs 146 TRIGONAL III 3_BAR1M (PG312) sgs 149,151,153 TRIGONAL IV 3_BARM1 (PG321)HEXAGONAL AXES sgs 150,152,154,155 TRIGONAL V 3_BARM1 (??)RHOMBOHEDRAL AXES sgs 155 HEXAGONAL I 6/M (PG6) sgs 168 - 173 HEXAGONAL II 6/MMM (PG622) sgs 177 - 182 CUBIC I M3_BAR (PG23) sgs 195 - 199 CUBIC II M3_BARM (PG432) sgs 207 - 214 MONOCLINIC II 2/M (PG2c) C UNIQUE sgs 3 - 5 MONOCLINIC III 2/M (PG2a) A UNIQUE sgs 3 - 5Floating ExceptionIOT TrapQuit signalInterruptKilledTrace trapbad stringformat too complicated: unknown code in do_fio: %d %s do_fiofmtstartiosfeendfilestartintinwriterecendlist output starts_catwrite startread startNOYESZERONULLrewindgetenv_r+wwmalloc failureopenfort.%ldno spacesdfuSTOP statement executed bad repetition countinvalid integerexponent fielde%ldinvalid numbercomplex formatlreadno starno real partno commano imaginary partno )logicalundelimited character stringlist iostlerliolist innmLbuf overflownon-positive record numbercan't append to file'new' file existscan't write filecan't read filesubscript out of boundssubstring out of boundsinvalid array sectionsubscript for scalar variablevariable count incorrectno end recordvariable not in namelistbad namelist namebad variable typebad logical input fieldread unexpected characterout of free spaceincomprehensible list inputtruncation failed in endfileoff end of recordunit not connectedcan't stat filenull file namecan't backspace filesequential io not alloweddirect io not allowedunformatted io not allowedformatted io not allowedillegal unit numbererror in format%s: illegal error number %d %s: end of file %s: %s apparent state: unit %d named %s (unnamed) apparent state: internal I/O last format: %s externalinternalformattedunformattedsequentialdirectreadingwritinglately %s %s %s %s IO%s 0123456789ABCDEFrd_ed, unexpected code: %d rd_ned, unexpected code: %d left offw_ed, unexpected code: %d w_ned, unexpected code: %d %.9Gunknown type in liomalloc(%u) failure in %s %#.*E%+.2d+00%#.*fA?75'7>8Y?̌?6<.eB=€O?@>C.eB=_p0@FA@w+23zFyaE4CZȯH4D;F=BB> A@AB #<@@L= ף>??h㈵>hb/?KH96?% ܥL@@z?? @@@@MbP?@s*> _&{??$@  G GF  C@$@(/,/,4x,*********************************************************,/,4x,* START OF MLPHARE PROCEDURE *,/,4x,*********************************************************,/,/)( Title : ",a,",/)(/, ====== CYCLE ,i3, ===========================================================)(/,2x,Compound,i3,/,2x,-----------,/,2x,Rms isomorphous error:,/,5x,8f9.2)(2x,Rms anomalous error:,/,5x,8f9.2)(/, *** Finished refinement cycle ,i3)(1x,i5, reflections were rejected for refinement)(/,/,4x,*********************************************************,/,4x,* END OF MLPHARE PROCEDURE *,/,4x,*********************************************************,/,/)K  @   @ `             @ @@ @`   @  @nH K L FP SIGFP DP SIGDP FPH1 SIGFPH1 DPH1 SIGDPH1 FPH2 SIGFPH2 DPH2 SIGDPH2 FPH3 SIGFPH3 DPH3 SIGDPH3 FPH4 SIGFPH4 DPH4 SIGDPH4 FPH5 SIGFPH5 DPH5 SIGDPH5 FPH6 SIGFPH6 DPH6 SIGDPH6 FPH7 SIGFPH7 DPH7 SIGDPH7 FPH8 SIGFPH8 DPH8 SIGDPH8 FPH9 SIGFPH9 DPH9 SIGDPH9 FPH10 SIGFPH10 DPH10 SIGDPH10 FPH11 SIGFPH11 DPH11 SIGDPH11 FPH12 SIGFPH12 DPH12 SIGDPH12 FPH13 SIGFPH13 DPH13 SIGDPH13 FPH14 SIGFPH14 DPH14 SIGDPH14 FPH15 SIGFPH15 DPH15 SIGDPH15 FPH16 SIGFPH16 DPH16 SIGDPH16 FPH17 SIGFPH17 DPH17 SIGDPH17 FPH18 SIGFPH18 DPH18 SIGDPH18 FPH19 SIGFPH19 DPH19 SIGDPH19 FPH20 SIGFPH20 DPH20 SIGDPH20 FC PHIC WC F0 F1 F2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12 F13 F14 F15 F16 F17 F18 F19 HHHFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFQDQFPW H K L FP SIGFP DP SIGDP PHIB FOM HLA HLB HLC HLD FPH1 SIGFPH1 DPH1 SIGDPH1 FH1 PHIH1 FHA1 PHIHA1 FPH2 SIGFPH2 DPH2 SIGDPH2 FH2 PHIH2 FHA2 PHIHA2 FPH3 SIGFPH3 DPH3 SIGDPH3 FH3 PHIH3 FHA3 PHIHA3 FPH4 SIGFPH4 DPH4 SIGDPH4 FH4 PHIH4 FHA4 PHIHA4 FPH5 SIGFPH5 DPH5 SIGDPH5 FH5 PHIH5 FHA5 PHIHA5 FPH6 SIGFPH6 DPH6 SIGDPH6 FH6 PHIH6 FHA6 PHIHA6 FPH7 SIGFPH7 DPH7 SIGDPH7 FH7 PHIH7 FHA7 PHIHA7 FPH8 SIGFPH8 DPH8 SIGDPH8 FH8 PHIH8 FHA8 PHIHA8 FPH9 SIGFPH9 DPH9 SIGDPH9 FH9 PHIH9 FHA9 PHIHA9 FPH10 SIGFPH10 DPH10 SIGDPH10 FH10 PHIH10 FHA10 PHIHA10 FPH11 SIGFPH11 DPH11 SIGDPH11 FH11 PHIH11 FHA11 PHIHA11 FPH12 SIGFPH12 DPH12 SIGDPH12 FH12 PHIH12 FHA12 PHIHA12 FPH13 SIGFPH13 DPH13 SIGDPH13 FH13 PHIH13 FHA13 PHIHA13 FPH14 SIGFPH14 DPH14 SIGDPH14 FH14 PHIH14 FHA14 PHIHA14 FPH15 SIGFPH15 DPH15 SIGDPH15 FH15 PHIH15 FHA15 PHIHA15 FPH16 SIGFPH16 DPH16 SIGDPH16 FH16 PHIH16 FHA16 PHIHA16 FPH17 SIGFPH17 DPH17 SIGDPH17 FH17 PHIH17 FHA17 PHIHA17 FPH18 SIGFPH18 DPH18 SIGDPH18 FH18 PHIH18 FHA18 PHIHA18 FPH19 SIGFPH19 DPH19 SIGDPH19 FH19 PHIH19 FHA19 PHIHA19 FPH20 SIGFPH20 DPH20 SIGDPH20 FH20 PHIH20 FHA20 PHIHA20 FC PHIC WC HHHFQDQPWAAAAFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFQDQFPFPFPW TITLRESOSYMMCYCLCENTSKIPLABILABOANGLPRINPHASSCALEXCLTHREHLOUFHOUSCRIAPPLRUN DERIDCYCWAVEISOEANOEATOMATREEND COORPRIVUSECPNAMDNAMRSIZNOHA(//,7x,** MLPHARE **,/,7x,** Heavy Atom Phasing and Refinement Program **,/,7x,** **,//,7x,Title for this run: ",a,",/)(/, SUMMARY INFORMATION FOR INPUT PARAMETERS:,/, =========================================,//, Protein Resolution Limits are from ,f8.2, to,f5.2, Angstroms,/, Native Sigmaas will be scaled by ,f10.3,/, Parameter Shifts greater than ,f10.3,/, Sigma will be scaled by,f10.3,/)( Number of Phasing and Refinement Cycles = ,i3,/,3x,Input Phasing Flags for each Cycle are ,/,3x,30i2)( Phase Probabilities will be calculated every ,i3, degrees,/, Flag for Calculation of Atomic form factors in electrons = ,i5,/, Flag for printing of Correlation Matrices = ,i5,/, Flag for printing of Statistics on the Derivative Scale = ,i5,/)(///, Summary of input for Compound ,i2,: ",a,",/, ----------------------------------------------------,/, Resolution limits ,2f8.2,/, Number of sites = ,i3)(5x,Anomalous Dispersion Flag = ,i3)(5x,Dividing Scale Factor for FPH and SIGFPH= ,f12.5,/,5x,Overall Temperature Factor = ,f12.5,/,5x,Sigmas also will be multiplied by ,f10.3)(5x,Phasing Flags = ,30i1)(5x,Refinement Flags = ,30i1)(5x,Refinement Overall B = ,30i1)(5x,Estimated RMS Lack of Closure (for each resln shell),/5x,8f7.2)(5x,Estimated RMS Error in Anomalous Dispersion,/5x,8f7.2)(/5x,Site Number ,i3,2x,a4,/,5x,------------------------,/,7x,Coordinates in Fractions ,3f10.5,/20x,in Angstroms ,3f8.2)(7x,Real Occupancy ,8f10.3)(7x,Anomalous Occupancy ,8f10.3)(7x,Form Factor Gaussian ( C modified to include Fprime),/5x,5(2x,2f8.4))(7x,Anomalous F" ,f8.4)(7x,Number of B values used = ,i2,/7x,B Values are,3x,6f12.6)(/,7x,Isomorphous refinement flags at each cycle for:)(7x, OCC,1x,30i1)(7x, B,1x,30i1)(7x, X,1x,30i1)(7x, Y,1x,30i1)(7x, Z,1x,30i1)(/,7x,Refinement flags for ANOMALOUS dispersion,/,7x,at each cycle for: OCC,1x,30i1)(7x, B,1x,30i1)(7x, X,1x,30i1)(7x, Y,1x,30i1)(7x, Z,1x,30i1)(/ More than ,i3, ATOMS - Change parameter MaxNumHea,vyAtoms)(/, A script will be written at the end of refinement,/)(// Too many Symmetry cards - only ,i4, Allowed chang,e COMMON/ATSYM_MLP/ Throughout PROGRAM.)  `@````` `@ `@  @` wP`(5x,Eigen values of Symmetric B Matrix:,11x,3f10.2)(5x,Eigen vectors of Symmetric B Matrix:,10x,3f10.3,/(51x,3f10.3))(5x,Possible indication for splitting of site,/,5x,The largest eigenvalue corresponds to separartion of,f8.2, Angstroms,/,5x,Coordinates for the two sites:,/,5x,3f10.5,/,5x,3f10.5)@   (//10x,ERROR : IAngleStep SHOULD DIVIDE 180 PHAS,E INCREMENT = ,i10)#B ;( ,i10, Variables, Limit is MaxNumRefVariables,i10,/,i11, Locations required for Matrices, Limit is MaxSizeMatrix,i11)`0(//, ************************************************************,/, Analysis of Derivative,i3, for the,a,/, ************************************************************)(/, =====================================================,/, 1. Analysis of differences between Heavy Atom and,/, Protein phases, as a function of Figure of Merit,/, =====================================================)(/, $TABLE:Phase_diffs v FOM - acentric,centric,a,i3,:,/, $GRAPHS, :Phase_diffs - standard deviations - ,a,i3,:N:1,3,4,6,7:,/, :Number of reflections - ,a,i3,:N:1,2,5:,/, $$ ,/, Number_acentric_reflections ,/, Phase_difference_acentric(?90) ,/, St.D.-of-Phase_difference_acentric(?52) ,/, Number_centric_reflections,/, Phase_difference_centric(?90),/, St.D.-of-Phase_difference_centric(?90) $$ ,//, Nref_a DPHI_a SD_a Nref_c DPHI_c SD_c $$ )(//, =====================================================,/, 2. Analysis of differences between Heavy Atom and,/, Protein phases, as a function of Resolution,/, Note: standard deviation of a random distribution,/, should be 51.96 (acentric) - 90 (centric),/, =====================================================)(/, $TABLE: Resln v Phase_diffs - ,a,i3,:,/, $GRAPHS, :Phase_diffs - standard deviations - ,a,i3,:N,:1,4,5,7,8:,/, :Number of reflections - ,a,i3,:N:1,3,6:,/, $$ 1/resol^2 ,/, Resolution(Angstroms) ,/, Number_acentric_reflections ,/, Phase_difference_acentric(?90) ,/, St.D.-of-Phase_difference_acentric(?52) ,/, Number_centric_reflections,/, Phase_difference_centric(?90),/, St.D.-of-Phase_difference_centric(?90) $$ ,//, 1/resol^2 Resol Nref_a DPHI_a SD_a Nref_c DPHI_c SD_c, $$ )(//, ========================================================,/, 3. Mean calculated FP, FPH and FH for ACENTRIC and,/, CENTRIC terms;,/, ACENTRIC FH a) from real f and b) from f" scattering,/, ========================================================)(/, $TABLE: Resln v Mean FP,FPH,FH - ,a,i3,:,/, $GRAPHS, : - ,a,i3,:N:1,4,,5,6,7,9,10,11:,/, :Number of reflections - ,a,i3,:N:1,3,8:,/, $$ 1/resol^2 ,/, Resolution(Angstroms) ,/, Number_acentric_reflections ,/, FP_acentric ,/, FPH_acentric,/, FH_acentric_real FH_acentric_imag ,/, Number_centric_reflections,/, FP_centric ,/, FPH_centric,/, FH_centric $$,//, 1/resol^2 Resol Nref_a FP_a FPH_a ,FH_a_rl FH_a_imag Nref_c FP_c FPH_c FH_cen $$)(//, ========================================================,/, 4. Lack of closure analyses,//, This includes the isomorphous difference between FP and FPH,,/, the lack of closure - difference between FP+FHcalc and FPH,,/, calclated for Mean differences, and Rms differences,/, each using 3 different weighting schemes:,/, a) division by the number of reflections in the range:,/, b) a weighted sum using Weight 1( see definition below):,/, c) a weighted sum using Weight 2( see definition below):,/, These are used to calculate PHASING POWER, defined as:,/, (Mean FH / Lack of closure) and a "Cullis Rfactor",/, extended from the old definition to be:,/, (Lack_of_closure / Isomorphous_difference))(/, Unweighted MEAN lack-of-closure analysis,/, ========================================)(/, $TABLE: Lack of closure analysis v resln using MEANS - ,a,i3,:)( $GRAPHS, :Phasing power=(FH/Lack_of_closure) - ,a,i3,:N:1,6,11:,/, :"Cullis Rfactor"=(Lack_of_closure/Iso Diff) ,a,i3,:N:1,7,12:,/, :Isomorphous difference,lack_of_closure - ,a,i3,:N:1,4,5,9,10:,/, :Number of refs - ,a,i3,:N:1,3,8:,/, $$ 1/resol^2,/, Resolution(Angstroms) ,/, Number_acentric_reflections ,/, Isomorphous_difference_acentric ,/, Lack_of_closure_acentric ,/, Phasing_power_acentric ,/, Cullis_R_acentric(?<1.0) ,/, Number_centric_reflections ,/, Isomorphous_difference_centric ,/, Lack_of_closure_centric ,/, Phasing_power_centric,/, Cullis_R_centric(?<1.0) $$ ,/, 1/resol^2 Resol Nref_a DISO_a LOC_a PhP_a CullR_a ,Nref_c DISO_c LOC_cPhP_c CullR_c $$)(/, Unweighted RMS lack-of-closure analysis,/, =======================================)(/, $TABLE: Lack of closure analysis v resln using RMS - ,a,i3,:)(/, Weighted (W2) MEAN lack-of-closure analysis,/, ===========================================)(/, $TABLE: Lack of closure analysis v resln using MEAN_W2 - ,a,i3,:)(/, Weighted (W2) RMS lack-of-closure analysis,/, ===========================================)(/, $TABLE: Lack of closure analysis v resln using RMS_W2 - ,a,i3,:)(/, Weighted (W1) MEAN lack-of-closure analysis,/, ===========================================)(/, $TABLE: Lack of closure analysis v resln using MEAN_W1 - ,a,i3,:)(/, Weighted (W1) RMS lack-of-closure analysis,/, ===========================================)(/, $TABLE: Lack of closure analysis v resln using RMS_W1 - ,a,i3,:)(//, ========================================================,/, 5. Lack of closure analyses on anomalous differences,//, This includes the anomalous difference, the expected,/, calculated anomalous lack of closure, the anomalous,/, lack of closure (i.e. the difference between DPH and,/, DPHcalc, and a "Cullis Rfactor" extended from the old,/, definition to be:,/, (Lack_of_closure / Anomalous_difference))(/, Unweighted MEAN anomalous lack-of-closure analysis,/, ==================================================)(/, $TABLE: Anomalous lack of closure analysis v resln ,using MEANS- ,a,i3,:,/)( $GRAPHS ,:Ano "Cullis Rfactor" for ,a,i3,:N:1,6:,/, :,/,-< Ano_lack_of_Closure - ,a,i3,:N:1,3,4,5:,/, $$ 1/resol^2 ,/ Number_acentric_reflections ,/, Anomalous_difference_obs ,/, Anomalous_difference_calc ,/, Lack_of_ano_closure ,/, Cullis_R_anomalous $$ ,/, 1/resol^2 Nref_a DANO_obs DANO_calc LOC_ano CullR_ano $$)(/, Unweighted RMS anomalous lack-of-closure analysis,/, =================================================)(/, $TABLE: Anomalous lack of closure analysis v resln ,using RMS- ,a,i3,:,/)(/, Weighted (W2) MEAN anomalous lack-of-closure analysis,/, =====================================================)(/, $TABLE: Anomalous lack of closure analysis v resln ,using MEAN_W2,a,i3,:,/)( $GRAPHS ,:Ano "Cullis Rfactor" for ,a,i3,:N:1,5:,/, :,/,-< Ano_lack_of_Closure - ,a,i3,:N:1,3,4:,/, $$ 1/resol^2 ,/, Number_acentric_reflections ,/, Anomalous_difference_obs ,/, Lack_of_ano_closure ,/, Cullis_R_anomalous $$ ,/, 1/resol^2 Nref_a DANO_obs LOC_ano CullR_ano $$)(/, Weighted (W2) RMS anomalous lack-of-closure analysis,/, =====================================================)(/, $TABLE: Anomalous lack of closure analysis v resln ,using RMS_W2 ,a,i3,:,/)(/, Weighted (W1) MEAN anomalous lack-of-closure analysis,/, =====================================================)(/, $TABLE: Anomalous lack of closure analysis v resln ,using MEAN_W1,a,i3,:,/)(/, Weighted (W1) RMS anomalous lack-of-closure analysis,/, ====================================================)(/, $TABLE: Anomalous lack of closure analysis v resln ,using RMS_W1 ,a,i3,:,/)00 1 1@@11`11`  2`2!`! 22!@" 22" # 22#$ 22`$$ 222@%'''3 3`))'@3`3@** +33,- +33`-- +33@.. +33(1x,Reciprocal matrix Real matrix,3(/1x,3f8.5,8x,3f8.2))(//1x,FATAL ERROR, ILLEGAL CRYSTAL LATTICE LENGHTS)(//1x,FATAL ERROR, ILLEGAL CRYSTAL LATTICE ANGLES) 7`777( MATIN1 .. the ,i5, Column of the Matrix contains onl,y zeros at the ,i5, eleminationsstep.)`8( **** IN SUBROUTINE MATSOL: DET IS LESS THAN 10E-30****,/, **** Possible causes: *****,/, You have an atom on a special position ,where one parameter must be fixed?;,/,/, You have not fixed one coordinate in a polar spacegroup?, eg: one XYZ in P1, one Y in P21; one Z in P3,/,/, You are refining a property whch is indeterminate?,/, eg: AX or AOCC without setting DPH; ,AX when AOCC equals zero)8( NOTE: The Mean square isomorphous error for compound ,i4, is 0.0 for HKL = ,3f5.0, i.e. EIS(,i3,) = 0.0)( NOTE: The Mean square anomalous error for compound ,i4, is 0.0 for HKL =,3f5.0, i.e. EAD(,i3,) = 0.0)(1x,Reflection HKL:,3i4, has inconsistent phase li,kelihood, log Pmax=,e10.2)(/, In PHASE (,a,): FoM=,f7.4, c=,f7.4, d=,f7.4, A_best=,f7.4): ;9;<(/,1x,a,i6,/,5x,a,/,11x,2f8.1,i8,f8.4,/,9(/,a,3x,3f8.1),/,a,3x,3f8.3)( Rejected Reflections,/ N H K L RES,6x,FNativeScaled SIGMA,6x,FPHS SIGMA,6x,FPHC,6x,LOC,7x,FH PHI H FOM,/)(i3,3f5.0,f5.1,2(f10.2,f8.2),3f10.2,i5,f6.2)<`: ==(/2x,$TABLE:Figure_of_merit analysis v resln :,/, $GRAPHS,/,: - REF CYCLE,i3,:N:1,3,5,7:,/,: Number of refs - REF CYCLE,i3,:N:1,2,4:,/, $$,/, 1/resol^2 NO_OF_REF_acen acentric_FOM NO_OF_REF_cen ,centric_FOM NO_OF_REF_tot total_FOM $$,/ $$)(/,Figures of merit as functions of resolution shell,/,-------------------------------------------------)( Resolution of each shell in angstroms:,/8f8.2)(//,1x,Compound,i2,3x,",a,",/,1x,-----------------------------)(/1x,Standard Deviations Scaled by ,f10.3)(/1x,This Derivative was Not Refined,/,1x,Scale Factor ,f10.3,5x,Overall B ,f10.3)(/,1x,Site: ,i3,3x,a4)(5x,Real Occupancy ,8f10.3)(5x,Anomalous Occupancy ,8f10.3)(5x,Temp. Factor ,8f10.3)(5x,Anis. Temp. Factors ,6f10.5)(5x,Atomic Coordinates ,3f10.5)(1x,Shifts greater than ,f10.3,*sigma will be scaled, by,f10.3,/1x,NB: shifts are printed after scaling)(1x,Scale Factor ,f10.4, Shift,f10.4, S. D.,f10.4)(5x,Overall Scale factor (Not refined) ,f10.4)(1x,Overall B ,f10.4, Shift,f10.4, S. D.,f10.3)(5x,Overall B (Not refined) ,f10.4)(5x,Real Occupancy ,f10.3, Shift ,f10.4, S. D.,f10.3)(5x,Anomalous Occupancy ,f10.3, Shift ,f10.4, S. D.,f10.3)(5x,Temp. Factor ,f10.3, Shift: ,f10.4, S. D.,f10.3)(5x,Anis. Temp. Factor Shift,6f10.5)(5x,S. D. of Temp. Factor ,6f10.5)(4x,Coordinate Shift)(3x,S. D. of Coordinate Shift)(f10.5)(1x,a)(/1x,Correlation Matrix for REAL Parameters of order,i4)(/22f6.2)(/1x,Determinant of Normal Matrix was ,f8.4, Times 1,0 to the,i4)(/1x,Correlation Matrix for Anomalous parameters of ,order,i4)(1x,-----------------------------------------------)(1x,Refinement Parameter = ,f14.6)(1x,Anomalous Refinement Parameter = ,f14.6)@>;`??;<;<;@  @@@A@AAAB@BBC`CCDA@A@DADBAEB`EE@B(EP@(EP(F \(F (F f(F (F p(F  F F F[FFF[FF@GGG@G@A  ========@ > >@>`>>>>>?()()`NN()()NOUNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a)( C(C(CQQabcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ4C0kl h0l hk0 hhl hkh hkk h -hl hk-h hk-k -h 2h l2h -h lhkl        ????????????@??@3( Centric Zone ,i3, Reflections of Type ,a7)H(Th00 0k0 00l hh0 h0h 0kk h -h0 h0-h 0k-k -h 2h 02h -h 0hhh hkl C??C?C?C?CC???C?C?C??@?C?@C?C( EPSILON Zone ,i3)( Reflections of type ,a7)( Multiplicity ,i3))V)V)V)V)V)V)Jd@)J )`K )K )K )K)`K)K)@O)P) P)@P) P@)P)P )P`")P $)PHJFDQPWABYIRGKLMPABCIFRH?)P)@S)@S)@S )` )`S)) )S)))S)S)S)S)TH) TH) ) )P)` )S)`_)P)`  )P )@a)P)P )P)P)PHJFDQPWABYIRGKLM`)P`)`b`)J`) P`)b`)b*P*e*P*@f*`f*f*f*f*g* g*@g*`g*g*g*g*g*g*g*h*h* h*@h*`h*` P *P *j(From ,a,, ,a, ,a)*`*P*`b*J*P*l*P*` *PPABCIFRH?@*P@**P** (a, line--- ,a)n@*Xb@*Xb*P-(a6)(2x,i8,2x,i8,2x,f14.6)(4(2x,f14.6))-8c-=c-Tc-Tc-Tc(CRYST1,3f9.3,3f7.2,1x,a15)(2(SCALE,i1,4x,3f10.6,5x, 0.00000,/),SCALE,i1,4x,3f10.6,5x, 0.00000)cc d dPCRYST1SCALE TER ATOM HETATMANISOUEND (CRYST1,3f9.3,3f7.2,1x,a15)(2(SCALE,i1,4x,3f10.6,5x, 0.00000,/),SCALE,i1,4x,3f10.6,5x, 0.00000)@s+e`e@s@sCRYST1SCALE TER ATOM HETATMANISOUEND 0123456789*'"$*t&E tB|Et*.Eu$UNKNOWNUNKNOWNOLD NEW OLD UNKNOWN( Open failed: Unit:,i4,, File: ,a, (logical: ,a,))( **CCPOPN ERROR** ,a,3x,a, file open failure on unit ,i3,/ Logical name: ,a,, ,File name: ,a/1x,a/)(a,3x,a, file opened on unit ,i3)v`ii* j()j()j (/,/,/,/,1##########################################################,#####,/, ##########################################################,#####,/, ##########################################################,#####,/, ### CCP4 ,a3,: ,a17,2x,version ,a,: ,a8,##,/, ##########################################################,#####,/, User: ,a, Run date: ,a8, Run time:,a,/,/,/, Please reference: Collaborative Computational Project,, Number 4. 1994.,/, "The CCP4 Suite: Programs for Protein, Crystallography". Acta Cryst. D50, 760-763.,/,/, as well as any specific reference in the program write-up.,/,/)k( Times: User: ,f9.1,s System: ,f6.1,s Elapsed:,i5,:,i2.2)myzy( ,a,: ,a)tn  *`z*z( ,a)ooo+P+PD+J D+  D+@~ D+`~ D+~ D+~ D+J D+~ D+ D+~ D+ D+~ D+J D+ D+  D+@ D+` D+ D+ D+ D+ D+`  D+`  D+ D+  G+@aP754<@?H+M@I+d  1234567890 J+P J+ J+K+PK+XYZ123456789N+N+P+P(i2,/,i2,/,i2)(i2,2(:,i2.2))@Q+P$@'" #!0123456789+-*/E.e  =, S+b?s+Ts+s+ s+s+  1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**)wwwwwxw x  HHELIBE B C N O FNENAMGALSI P SCLAR KCASCTI VCRMNFECONICUZNGAGEASSEBRKRRBSR YZRNBMOTCRURHPDAGCDINSNSBTE IXECSBALACEPRNDPMSMEUGDTBDYHOERTMYBLUHFTA WREOSIRPTAUHGTLPBBIPOATRNFRRAACTHPA UNPPUAMCMBKCFESFM DAN0H1H2H3H4H5H6H7H8H9HHH*H'H"H A (6x,i5,11x,i4)( *AMBIGUOUS ATOMIC FORMFACTOR ,a4, IN ,a4,1x,a4, ASSIGNED AS ,a2, *)( *UNKNOWN ATOMIC FORMFACTOR ,a4, IN ,a4,1x,a4,*)(30x,3f8.3,2f6.2)(28x,6i7)EozP`v+zd`v+zd`v+zd`v+zdE{PE*{PPE1E2E3A // XO, C* // ZO (STANDARD PDB) B // XO, A* // ZO C // XO, B* // ZO HEX A+B // XO, C* // ZO A* // XO, C // ZO (ROLLETT) A // XO, B* // YO @sE`EP+XEP+ X+ X+X+X+` X+X+ X+ X(
)~abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ$Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $@+PUNKNOWN   SCRATCH   OLD       NEW       READONLY  ++( Inconsistency in Cell Dimensions - replacing old:,/, Old cell:,3x,6f10.5,/, New cell:,3x,6f10.5)`( In PGDEFN: Nsym = ,i6) , ,  ,@ ,@ ,` , , , , , , ,LKtKKXr(B\v,F`z0Jd~		4	N	h						

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