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(/,a/,a,/)(i5,5x,a1,2x,i15)$Date: 1998/03/20 15:04:51 $dmmulti memory allocation: Array Type SizeXTALSOLVMODEHISTAVERSKELSAYR RESOWEIGSOLCMASKMEANGRIDSCALNCYCFREEAUTOSCHEMAGFOMRESFRACFROMWANGLIMILENGBFACEVERDOMAREFISTEPROTAMATREULEPOLATRANOMAT HKLINHKLOUTSOLINSOLOUTMSKIN RCARDS - error opening input mtz file (HKLIN) Too many reflections - supply only ASU (CALCSCALE) - insufficent resolution: enter a SCALE card GRIDSIZE - GRID card does not fit symmetry restrictions ccpmskin - Inconsistent cell info ccpmskin - Mask file bigger than unit cell?! ccpmskin - Mask section > lsec: recompile ccpmskin - Mask file is not logical*1 ccpmskin - ccp4 read error ccpmskout - Mask section > lsec: recompilemask from dmFREADONLYXYZINWATHOHH2O (PDBMASK) Error opening file XYZIN ccpmskout - Space group not recognizedProteinSolventUnknownHISTLIBRESLRMAXRMINRAVEDATAkeep READHIST - error in histogram data file corr scfg domnin - Mask section > lsec: recompile domnin - Mask file is not logical*1 domnin - ccp4 read errorXYZOUTUNKNOWN neighbourhood coretrace - internal error: email Kevin peaks passes joins ilevelmaxftr maxgen ridgetrace - internal error inserthead - linked list overrun insertafter - linked list overrun deletehead - linked list underrun deleteafter - linked list underrun wmag,wfom,wres ires,rres,a1,a2 CCPALC: bad number of argumentsIRDCBCCPALC: bad TYPE: CCPALC: length <=0Message number 00000000Last system error message:: WARNING: $TEXT:Warning: $$ comment $$ $$('CCP4 software suite: library version ', A)(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 #!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,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 :CURWIN* 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 LRCLOS : IndexFrom LRNCOL : Index(A,A,I3,A)(A,I3)(A,I6)(A,A)(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 storedVALMCOLUFrom LROPEN : Column Label has unrecognised type () - set to RNDIFPROJCRYSDCELDWAVBATCFrom LROPEN : Batch information in MTZ header inconsistentENDFrom LROPEN : Illegal keyword in MTZ header - line ignoredERRWINFrom 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,A,F10.6)From LRREFL : IndexFrom LRREFL : There is no file open for read on indexFrom LRREFL : Error reading file - only words transferred, wantedFrom LRREFL : 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 LRSYMI : Index(A,A,I4)(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 :(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)From LWOPEN : IndexFrom LWOPEN : File already open for write on index - disaster!NEWFrom LWREFL : IndexFrom LWREFL : There is no file open for write on indexNo argument expectedInteger argument expectedReal argument expectedIncorrect number of integer argumentsIncorrect number of real argumentsArgument expected after sub-keywordInteger sub-argument expectedReal sub-argument expectedCharacter sub-argument expectedLABILABOInvalid keywordInput error (see above)(/,A)(A,/) **FILE DOES NOT EXIST > **MAP FILE HANDLING ERROR** Logical name (A,A,I5,A)SYMOPMSYMLB: Error in format of SYMOP file: MSYGET: No symmetry information for space group number in SYMOP filePG23M3BARm3bar4324BAR3MM3BARMm3barm4224/MMM4MM4BAR2M4BARM24/mmm321323M13BARM13BARM3M3barm6226MM6BAR2M6BARM26/MMM6/mmm31231M3BAR1M3bar1m222MMMMM22MMM2Mmmm2C2M2/M2/m11BAR-133BAR-344/M4BAR4/m66/M6BARPGNLAU: point group name not recognised.(/A,I8/) *** Too many or too few symmetry operations: *** Illegal number of symmetry operations *** logical name CCPDPN: illegal status : CCPDPN: illegal type: Illegal number in field ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****UOCUNLINK: Can't unlinkCCPALC: can't allocate memory ERROR in s/r GETELAPSED calling ETIME(1X, A)()UGERR4.2.24.2CBINCHTMLCCP_PROGRAM_IDCCP_SUPPRESS_HTMLCCP_SUPPRESS_SUMMARY(Z8.8)(I5.5)Non standard logical name Too many logical namesundef/dev/nullNL:libprtbesdicCLIBDCLIBD: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 ...Real number expected at end of line(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 (A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file DataBad 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!From SET_MAGIC : Index(A,I3,5X,A)(4F6.2)SYMTR3: character array too short(I1,A1)(1X,A1), Symmetry(A,4I8)BH BHCH (' ERROR with label assignments ',A,' and ',A)(' Neither ',A,' nor ',A,' recognised')(' OR maybe ',A,' has been assigned twice ') 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_labelRD_KEY_SELECT: too many argumentsRD_KEY_SELECT: JTOK out of rangeATOMMultiple ATOM/RESidue keywordsALLONSCAALL/ONS/CA: invalid specifiersALL/ONS/CA not allowed without RESidueOnly one of CA/ONS/ALL allowedCHAICHAIN only allowed after RESidueOnly one CHAIN allowed per lineChain name should be a single character Missing ATOM or RESIDUE keyword Already read a set of atom/residue limitsTOTO should be followed by a numberTO out of placeUnrecognised subkeywordAtom/residue limits unspecifiedCell a, b and c not given -- ignoredResolution missing No symmetry data !!!Warning: symmetry already givenWarning: R switched to Hdiskio.dft(1X,A)(A,I4,2F6.1,4(/,4F10.3)) NSYM REAL RECIP ROT(A4)(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callPRINTERTERMCCP4_OPENnl:UNFORMATTEDFORMATTEDSEQUENTIALDIRECTDELETEKEEPWORDSFORTRANLISTSCRATCHCCPOPN Logical name has no associated file name Open failed: File: Logical name: , Filename: ERROR: in XYZREWD file has not been opened WARNING: you are rewinding an output file!!(80A1) ERROR: in XYZADVANCE file has not been openedTERATOM (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 ***ANISOUw+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 ccp4callocUSERLOGNAME;From 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: (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: (1X,A,A,A)(A,I5)(A,A,A,A) 1MSYMLB3: the supplied spacegroup name "" is an integerMSYMLB3: resetting spacegroup number to MSYMLB3: Error in format of SYMOP file: PABCIHRCUHEMSYMLB3: Problem with sym op - determinant ne -+1 space group numberMSYMLB3: 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 MSYMLB3: Symmetry operators are not a closed group Something wrong for space group numberBYTES ERROR: in WREMARK file has not been openedHETAANISTER **FRACTIONAL/ORTHOGONAL MATRICES NOT SET UP** No knowledge of input orthogonalisation(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_fiofmtbad repetition countinvalid integerexponent fielde%ldinvalid numbercomplex formatlreadno starno real partno commano imaginary partno )logicalno spaceundelimited character stringlist iostlerliolist inread startstartiosfeSTOP statement executed write startlist output starts_catendfilestartintinwriterecendNOYESZERONULLgetenv_r+wwmalloc failureopenfort.%ldsdfurewindnmLbuf 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 left offw_ed, unexpected code: %d w_ned, unexpected code: %d %.9Gunknown type in lio0123456789ABCDEFrd_ed, unexpected code: %d rd_ned, unexpected code: %d malloc(%u) failure in %s %#.*E%+.2d+00%#.*f??y.>@ @5<>I@>.eB=B #<<?@4:@@75p}?8?w?Co:̼+L=H@F@@?@?+? @;>L?>@؊<= =B~%< BA?XBX;q</;^<8<9<< :A;0YL?`?;D=->v?E@`@@@5BB A@A3>BL>?4@?@! @N@?@z???@@MbP?@s*> _?$@3@32HKLIN1 HKLIN2 HKLIN3 HKLIN4 HKLIN5 HKLOUT1 HKLOUT2 HKLOUT3 HKLOUT4 HKLOUT5 SOLIN1 SOLIN2 SOLIN3 SOLIN4 SOLIN5 SOLOUT1 SOLOUT2 SOLOUT3 SOLOUT4 SOLOUT5 MSKIN1 MSKIN2 MSKIN3 MSKIN4 MSKIN5 MSKIN6 MSKIN7 MSKIN8 MSKIN9 MSKIN10 MSKIN11 MSKIN12 MSKIN13 MSKIN14 MSKIN15 1RRRRRRRR`(/ Cycle:,i3, Crystal:,i2, Weight:,f6.3/)H K L FP SIGFP PHIO FOMO HLA HLB HLC HLD FDM PHIDM FOMDM FREE HHHFQPWAAAAFPWI PHIDM FOMDM FCDM PHICDM PWFP (XTAL ,i1, ----------------------------------------)`H K L S EPS FO PHIO FOMO HL-A HL-B HL-C HL-D x x FDM PHIDM FOMDM x x x x x x x FREE (/ Number of reflections on file: ,i6/ Number outside resolution limit: ,i6/ Number of systematic absences: ,i6/ Number outside asymmetric unit: ,i6/ Number of unobserved reflections:,i6/ Number of reflections used: ,i6)(/ Number of centric reflections: ,i6/ Number of centric phases more than 4 degrees out:,i6)(/ Program data read:/ Column: MIN MAX MEAN X MEAN X^2)(4x,a6,1x,f9.3,1x,f9.3,1x,f9.3,1x,f11.3)``@(/ Number of reflections on file: ,i6/ Number of reflections modified: ,i6)(/FINAL AVERAGING MATRICES:/)(AVER DOMAIN ,i3/ROTA MATR ,3f9.5, -/ ,3f9.5, -/ ,3f9.5/TRANS ,3f9.2)@`yD AA@@@@@fff@33S@@@333@ff&@@ @@ff???㥛="==n>L>}>ʡ>>>F>o?O ?X?l'?7?rH?Y? c?(// Input data analysis:/ Estimated intensity scale factor = ,f10.3/ Estimated temperature factor = ,f10.3)(/ ------------------ xloggraph ------------------/ $TABLE: Analysis of input structure factors :/ $GRAPHS: Data completeness with resolution :N:2,4:/ : Mean F^2 with resolution :N:2,5,6:/ $$/ res 4sin2(th) number %present expect. obs. $$/ (lim) /lambda2 (reflns) (completeness) (mean F^2) $$)(1x,f5.2,2x,f6.3,4x,f7.0,6x,f6.1,2x,2f9.0)( $$/ ------------------ xloggraph ------------------)@( Included reflections used for Free-R: ,i7, of ,i7/ Excluded reflections used for Free-R: ,i7, of ,i7/ Total reflections used for Free-R: ,i7, of ,i7/)d8( Unit cell volume:,f10.1)( Orthogonalisation matrices:,3(/1x,3f8.3,8x,3f8.3))( Real space metric tensor: /1x,6f9.1)( Reciprocal space metric tensor:/1x,6f9.6)h (/ Grid dimensions ,3i4, must contain the following prime/ factors for agreement with symmetry restrictions- ,3i4/) ( Mask grid : Grid points set- ,i7, Cell fraction- ,f6.3/ Program grid: Grid points set- ,i7, Cell fraction- ,f6.3/)( Number of grid points set: ,i7/ Fraction of unit cell: ,f7.3)(12x,Maps are x-y sections with the x-axis horizontal/12x,and the origin top left.)(1x,a) x ( Number of atoms read: ,i6/ Number of atoms used: ,i6/)(/ SOLVENT MASK OUTPUT)T( Section,i4, of,i4/12x,The masked region occupies ,f5.1, % of the cell.)(/9x,% of cell Min Rho Max Rho Mean Rho Std.Dev.)(1x,a7,: ,f8.1, ,f8.3, ,f8.3, ,f8.3, ,f8.3)(/ Density Number of counts: Number of counts:/ Range: (Protein) (Solvent))(1x,f8.3,8x,i10,10x,i10) ``` (a)(/ HISTLIB opened:/ Number of histograms =,i5/ Number of entries per histogram =,i5)( RESL ,20f5.1)((/ HISTOGRAM MAPPING:)( Fcalc histograms chosen: resolution =,2f5.2, A/ weights =,2f5.2)( Fcalc mean,std ,2f7.3, Adjusted mean,std ,2f7.3)(/ RHO Counts Counts / (Desired) (Transformed)/)(1x,f9.3,3x,2f10.6)`(/ MOLECULAR REPLACEMENT:/ Fraction of unit cell covered by model : ,f6.3/ Correlation between model and DM map : ,f6.3)( Correlation between old and new maps: ,f6.3)( Newton-Raphson converged after ,i2, cycles.) `( Conjugate gradient converged after ,i2, cycles.)(/ Sayre residual: r1 = ,g12.5/ Density modification residual: r2 = ,g12.5)@(/ Theta Curve Estimation:/ S REFLECTIONS THETA EMPIRICAL GAUSSIAN )(4x,f8.3,f12.0,4f12.4)==8( Mask grid : Grid points set- ,i7, Cell fraction- ,f6.3/ Program grid: Grid points set- ,i7, Cell fraction- ,f6.3/)( Averaging operation: ,i2, Averaging from domain:,i2, Correlation: ,f6.3)`( Averaging operation number ,i3, from domain ,i1)( Source averaging operator ,i3, from domain ,i1) ( Correlation: ,f6.3, Step: ,6f8.2)$tI AA@@@@@fff@33S@@@333@ff&@@ @@ff????㥛="==n>L>}>ʡ>>>F>o?O ?X?l'?7?rH?Y? c?? q}'$tI(/ ITERATIVE SKELETONISATION)(CRYSTL,3f9.3,3f7.2, 1)(SCALE1 ,3f10.6,f15.6/SCALE2 ,3f10.6,f15.6/SCALE3 ,3f10.6,f15.6)  @(ATOM,i7, C SKL 1 ,3f8.3, 1.00 20.00) (/ Automatic skeleton parameter determination:/ Estimated number of residues is ,i6, or ,i6, per asymmetric unit/)( Join level sigma cutoff vs. length of joined chain:)( cutoff ,20f6.2)( length ,20f6.2)( End level sigma cutoff vs. length of trailing chain:)(/ Join level cutoff is ,f5.2, sigma giving ,f5.1, Angstroms/residue/ End level cutoff is ,f5.2, sigma giving ,f5.1 Angstroms/residue):P:P@@@fff@33S@@@333@ff&@@ @@ff???Nb>>>>5^>>Ġ>sh>>?5^>5^:>>B`=ʡ=D= ף< ?9?/?p>V>u>7>r>V>lg>333>J >=X94=X94>>;ߏ>A`>">=Y= #<̼`PףP?hM?/D?+6?$?{?>#۹>9>}?5>9=o=㥛/]PT㥽m?^i??5^?K?t3?= ?&>!>n>> #=h-= ׽x齇ٽm??`?'1h?+G?G!?33>B`>p=>C=X9x齏= ׽㥛|?ƛ?%?A?V?y&?h>>V>jq>= 0SL7 #-1,?+?X9?r?Om?$&?$>1,>B`;EB`sh㥛B`=o1)\=O=-=M@^? ?-?nr? ?S>o!j=S"ٽT)\=d;=9=/]=o:O5@^)@M @?O?L7>B`e"ٽB`;=F=-= ף;/]/D@6@G@R?;?333>/ݽ+j= $$/ (lim) /lambda2 (reflns) $$)(1x,f5.2,2x,f6.3,4x,f7.0,4x,f6.3)( $$/ ------------------ xloggraph ------------------)@@(/ PHASE EXTENSION CYCLE ,i3, OF ,i3/ Effective resolution: ,f6.3, A,/ Number of reflections included: ,i7,/ Number of reflections excluded: ,i7)( Phase combination statistics:/ Number of reflections included in phase recombination =,i8// RMIN - RMAX S^2 NREFLS SIGMAQ SCALE ,MEAN FOM MEAN FOM MEAN FOM MEAN DPHI MEAN DPHI MEAN DPHI/ (Fo/Fc) , (obs.) (calc) (comb) |obs-cal| |obs-com| |cal-com|)(1x,2f6.2,2x,f5.3,1x,f6.0,1x,f9.0,1x,f6.2,2x,3(f8.3,2x),3(f9.1,2x))  (/ *************************/ Free density modification residual - XTAL: ,i2,f10.6/ *************************/)(2(2g16.5/)),,,? @x =Z$>4w>> >/>B`?-?E?_?j{???H?u?|?/>jޱ>>b> ??>y(?/4?@?ZI?>{>vq>S?g?L*?vq;?uJ?0LV?Nb`?>yh?n?*s?9Ew?y?{?}?}?~?M~?I.?  environ.def default.def (a)`S4! "`S4@" "`S4" "IIg4'g4'i4'g4'@k4'l4'n4'HJFDQPWABYIRGKLMPABCIFRH?`w4'`w4*`w4*`w4*|4*`w4*`w4 "`w4+`w4 +`w4 "`w4 "`w4@+`w4`+`w4`+`w4+`w4+s4+H`w4+`w4+@~4'@~4*@~4@+@~47 4' 4*4'48`4'4'HJFDQPWABYIRGKLM4'49494'494:4'4<4=4 =4@=4=4=4=4=4>4 >4@>4@>4@>4`>4>4>4>4>4>4?`P5*PQ5'Q5`A S5' S5*(Invalid sub-keyword in position ,i2)l55XYZ(/ **MRDHDR: UNIT NO. MUST BE 1 TO 12, =,i3, **)( File name for input map file on unit,i4, : )(31x,file size =,i8, ; logical name )( File name for input map file on unit,i4, : )(/11x,Number of columns, rows, sections ,15(.),3i5,/11x,Map mode ,40(.),i5,/11x,Start and stop points ,on columns, rows, sections ,6i5,/11x,Grid sampling on ,x, y, z ,24(.),3i5,/11x,Cell dimensions ,33(.),6f10.5,/11x,Fast, medium, slow axes ,25(.),3(4x,a1))(11x,Minimum density ,33(.),f12.5,/11x,Maximum dens,ity ,33(.),f12.5,/11x,Mean density ,36(.),f12.5,/11x,Rms deviation from mean density ,17(.),f12.5)(11x,Space-group ,37(.),i5,/11x,Number of titles ,32(.),i5,// Titles :,/10(11x,20a4,/))(20a4)D 5 dD 5`dD 5dDD " " "@5@E 5P`M5(/ Minimum density in map =,f15.5, Maximum density =,f15.5/ Mean density =,f15.5/ Rms deviation from mean =,f15.5,/)  (/ **MAP FILE HANDLING ERROR**)(/ **MWRHDL: UNIT NO. MUST BE 1 TO 12, =,i3, **)(/ **PROGRAM TERMINATED**)(20a4)( File name for output map file on unit,i4, : )@u5dUNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU59d$@'" #!0123456789+-*/E.e  =, 5: /AEGKLMNOPSWYZ[\]^_`ab{F X?X?X?X??X??X?X?X?>X??>X???X???X???X?X?P>X?X?P>X?X?X?P>?P>X??P>X?P>P>X??P>T????????P>?P>P>??P>???X?X?X?a>?X?>X?X?a>????X?a>?????P>??????X?X?>X?X?>?X?P>???X?X?>X?X?>??P>?X?>?????P>R*?R*?X?X?X?[>X?X?[>R*?R*?[>R*?R*??R*?R*?J*>R*?R*??R*?R*??X?X?J*>X?X?J*>X?X?J*>X?X?J*>R*?R*?J*>R*???R*?>T?R*?R*?J*>R*??X?X?X? *>X?X? *>X?X?[>X?X?[>R*?R*?>R*?R*??R*???X?X?鯪=X?X?鯪=X?X?J*>X?X?J*>R*?R*?P>R*?>?X?X??P>P>X?X?X????X?????????P>???X????X?P>????X?>??P>X?X?>X?X?>?X?>????P>P>??P>?X?X?X?X?>X??>X???P>?X?X?P>?P>P>X??X?P>???X?X??X??>?X??P>X?X?X?>X?P>X?X?X?X?P>(FFTLIB: invalid number of points for CMPL FT. N =,i10)`5@PabcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ()() ()()`()() (/,/,/,/,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.,/,/)( Times: User: ,f9.1,s System: ,f6.1,s Elapsed:,i5,:,i2.2) "@OOO( ,a,: ,a)  5P5Q( ,a)hhh 59 5':69 :6+ :6T :6U :6 U :6@U :69 :6`U :6 " :6U :6 " :6U :69 :6U :6U :6U :6V :6 V :6@V :6`V :6V :6* :6* :6V :6V  >68P754<@? 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