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Check Nxyz Check Iuvw Check KV1 KV2 KU1 KU2 Ksec,Msec - IXmin IXmax.. **** Fatal disagreement between input info and map headerHESSSHIFTSUNKNOWNGRADMAT(a,3(4x,2F4.0))('*** No match to sf sym op ', I3,' in MTZ file')(A,3x,I5)(///,A,A) A run of SFALL H C N O S No match for atom label(KEYIN1) Van der Waal radii of atoms must be less than 3AMAPFCFPARTSFCASFREATMM Wrong key word after mode XYZIMAPIHKLISOLVXYZUWrong key word after SFCALC: You cannot have XYZIN and MAPIN together!!XYZXYZBBRESTUNREWrong key word after SFREF: RESMWrong key word after ATMMAP: SFSG is *** You can't use this spacegroup ***NEUTNGAU **** Invalid NGauss - reset to 5 **** No match for atom label(KEYIN2) No match for atom label(KEYIN3) *** This FreeR option withdrawn - See documentation ***WEIGRADI Outputting uNscaled file - assigned to FFTHKLSCRALLUnrecognised keyword: Hard failure Outputting uNscaled HKL file - standard for Map input. What are you doing!! Check MODE lineHKLIN No input file??????? Large Difference in CELL DIMENSIONS Small Difference in CELL DIMENSIONReflections not sorted as H slow, K medium, L fast SFALL may fail or give unreliable output later on. resolution limits cannot be got from map/brk files Using current Smin/Smax of Input file has H K L ranges ** Your hkl data must be resorted with l>= 0 to fit this spacegroup - See documentation***SFSG is inappropriate for your data's spacegroupINPUTXYZINOUTPUTXYZOUTUNQMAPINSYMMSFSG *** You are unable to refine this Spacegroup!! *** *** WARNING - your map spacegroup is different to the program default one *** Something wrong in the column assignments Warning: this may fail!HKLOUTFFTHKLSCR Too many items for sort(a,I4,a,/,a)(/,I4,a,/,a)O Program only dimensioned for Formfactors Change dimensions of PARAMETER MaxFormFactors Fatal Error No match for atom label(ATSORT)th Form factor added: AtomName - atomic number - (AI BI),I=1,5 - sum(AI) Too many positions generated: increase MEMSIZE (see doc)(A,I5,A) *** No symmetry given need SYMM card *** ** No Calculation symmetry incompatible with space-group ** *** Calculation symmetry using space-group CalcSpaceGroup ***MAPOUTOLDDELETE !!!!!! Array too small !!!!!! GENDEN DEN,GAUSS,N1,N2,N3,R,NPAR LSymmFlags ngrid jxmin jxmax before perm Atom radius must be less than 3.0 ISYM etcCA Check form factor list or input coordinates No match for atomic formfactor grscrm LSymmFlags $$ Something SERIOUSLY wrong! - no reflections used FATAL ERROR rlin dimension too small -increase in redmap Normal Termination of structure factor calc. Normal Termination of unrestrained ref. Normal Termination of xyz restrained ref. Normal Termination of xyz and b restrained ref. in sfctl1 Normal Termination of fc map output DISASTER - SCRATCH AREA FOR IN144 TOO SMALL(/,A,/,A,/) ** Fatal error -HKL Data needs sorting - Run CAD ** *** Warning; either FP/SIGFP=MNF but other is not. This must mean the column pair is inconsistent *** *** Warning; either FP/SIGFP=MNF but other is not(//,A,I8,A)(///,a,3x,3i4,/,a,3x,3i4)(A,3I4) SFRK1VMEMSIZE too small - increase to or greaterINCREASE MEMSIZE SFRK18V SFK146V INPUT GRID: RESET GRID: GRID RESET - Check fast fourier requirementsINTP1 ARRAY Size TOO SMALL Incorrect sampling grid factors Fatal error.(/,a)(a,a)(3i4,F7.4,2x,f8.1,f6.1,f8.1,2f6.0,2x,2(f8.1,f6.0))(3I4,F7.4,2x,F8.1,2f6.1,f8.1,f6.0)(3i4,F7.4,2x,f8.1,f8.1,2f6.0,2x,2(f8.1,f6.0))(3I4,F7.4,2x,F8.1,f6.1,f8.1,f6.0) Every 500th reflections listed for checking: H K L S Fo SIGFo FreeR Fpart PHIpart FCatom PHIatom FCtot PHItot H K L S Fo SIGFo FreeR FC PHIC H K L S Fo SIGFo Fpart PHIpart H K L S Fo SIGFo FC PHIC *** ERROR; either FPART/PHIP=MNF but other is not ***Fatal error in s/r SOUTZ(//,a,F4.1,a)(//,a,/,a)(a,/,a,/,a)XYZOUT SDN SDNORm RmsXyz RmsBfactor XyzStartStepSize BfactStartStepSize B values RESET to monitored: Large Shifts monitored: NATOM ATOM DX DY DZ DTOT DBU Totals: $TABLE: Error analysis v B value ( very rough!) : $GRAPHS: v. Bfactor :N:1,4: $$ $$ Bmin Bmax Natoms Est_Error $$ $$Bad justification of scratch records (/' Memory allocation (logical name, type, elements):')(3X, A, 1X, A, 3X, I10)Message number 00000000Last system error message:: WARNING: $TEXT:Warning: $$ 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 FREADONLY#!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 file$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,3I5) NO EPSILON ZONE found for reflection (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 LRINFO : IndexMTZ:V1.1 (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 PFrom 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,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 LRSORT : IndexFrom LRSYMI : IndexFrom LRSYMM : 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 INDEXFrom 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 ignored(A,I3,A)From LWTITL : IndexFrom LWTITL : New title is too long, truncated to charsFrom LWTITL : Title is too long, truncated to(A,A,I5,A)SYMOP **MSYGET: No symmetry information for space group number in SYMOP file**(20A4)**SYMMETRY FILE ERROR****MAP FILE HANDLING ERROR**(A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file Data(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 - 5PG23M3BARm3bar4324BAR3MM3BARMm3barm4224/MMM4MM4BAR2M4BARM24/mmm321323M13BARM13BARM3M3barm6226MM6BAR2M6BARM26/MMM6/mmm31231M3BAR1M3bar1m222MMMMM22MMM2Mmmm2C2M2/M2/m11BAR-133BAR-344/M4BAR4/m66/M6BARPGNLAU: point group name not recognised.CUNLINK: Can't unlinkCCPALC: can't allocate memoryBad attribute in QOPEN: STANDARD PDB COORDINATE SETTING WILL BE ASSUMED IF NO SCALE CARDS PRESENT IN INPUT COORDINATE FILE **** Incorrect (0.0) CELL element in subroutine rbfro1?? ****Cell a, b and c not given -- ignoredResolution 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(80A1) ERROR: in XYZADVANCE file has not been openedSCALTERATOM (I5)(I4) ERROR: in XYZATOM file has not been opened D KEEP(6I7)(3F8.3,2F6.2) ERROR: in XYZCOORD has not been opened*** Cannot convert to fractional coord. ****** Cannot convert from fract. to ortho. coordinates ***ANISOU ERROR: in XYZREWD file has not been opened WARNING: you are rewinding an output file!!CCPALC: bad number of argumentsIRDCBCCPALC: bad TYPE: CCPALC: length <=0(BN,I80) Logical name should represent an integer and is: ERROR in s/r GETELAPSED calling ETIME(1X, A)()UGERR4.2.24.2CBINCHTMLCCP_PROGRAM_IDCCP_SUPPRESS_HTMLCCP_SUPPRESS_SUMMARY CCPDPN: illegal status : CCPDPN: illegal type: (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 ...From 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 (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 (A,I2,A,I2,A)From LWHIST : IndexFrom LWHIST : too many history lines ( lines writtenFrom LWID : Index(/,A)(A,/) **FILE DOES NOT EXIST > Logical name (1X,A)(A,I4,2F6.1,4(/,4F10.3)) NSYM REAL RECIP ROT(A4) logical name ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****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 ccp4calloc(1X,A,I2)(1X,A,I2,A,A) (Q)QOPEN: bad mode: CCP4_OPENdiskio.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 has no associated file 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: PACIHRCUHEMSYMLB3: 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 MSYMLB3: Symmetry operators are not a closed group Something wrong for space group number ERROR: in WREMARK file has not been openedATOMHETAANISTER **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. *** 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 USERLOGNAMECCPNUN: Can't find an unused unit(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callPRINTERTERMnl:UNFORMATTEDFORMATTEDSEQUENTIALDIRECTWORDSFORTRANLISTCCPOPN Logical name Open failed: File: Logical name: , Filename: ;From LPHIST : Index* There is no History information in this MTZ file* HISTORY for current MTZ file : Error divide by Zero in FACTRZBYTESFloating ExceptionIOT TrapQuit signalInterruptKilledTrace trapbad stringformat too complicated: unknown code in do_fio: %d %s do_fiofmtstartiosfeendfilestartintinwriterecendlist output startr+wwmalloc failureopenfort.%ldno spacesdfus_catwrite startread startbad repetition countinvalid integerexponent fielde%ldinvalid numbercomplex formatlreadno starno real partno commano imaginary partno )logicalundelimited character stringlist iostlerliolist inrewindNOYESZERONULLgetenv_STOP statement executed nmLbuf 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%#.*f8>?o:?@@p}? ף< #<75>'7I @I@33s?<*??B3@F@A.B?@Uv?@?MbP?V@ ܥL@ @@@s*> _@z??$@*5110)C CA CA2 CB CB2 CG CG1 CG2 CD CD1 CD2 CE CE1 CE2 CE3 CZ CZ2 CZ3 CH2 N ND1 ND2 NE NE1 NE2 NZ NH1 NH2 O OG OG1 OD1 OD2 OE1 OE2 OE OH OW SD SG SG2 ZZZ ALA ARG ASN ASP CYS CYH GLN GLU GLY HIS ILE LEU LYS MET PHE PRO SER THR TRP TYR VAL HEM WAT SUL END HOH DUM ARNDCCQEGHILKMFPSTWYVXOUZZ 1? ??CyRMEMSIZE@KL(/, - bulk water scattering is assumed to be ,f10.3, Electrons/A**3 ,/, If ATMMAP set Program outputs MAP containing ,only BULK SOLVENT)(///, Form factors used are ,/, AtomName - formfac number - (AI BI),I=1,NGauss - sum(AI),/, Default value is 2 term gaussian)(2x,a4,i5,2x,2(2f10.5,2x),/,13x,5(2f10.5,2x))(/ Title: ,a,/)(/ Work array dimensioned to ,i6, Words)( Map truncated to values between ,f10.3, and ,f10.3,/, Replaced by values ,f10.3, and,f10.3)( Writes an Output file H K L S FC ALPHAC wangwt ,/, for all Reflns within SINTHETA Limits - No FOBS ,/, LWghtModeFlag WangSphereRadi ,i5,f10.3)( Writes an output file H K L S FC ALPHAC ,/, For all Reflns within SINTHETA Limits ***)(/, Refinement of X Y Z Parameters - Gradients output For K-H)(/, Refinement of X Y Z and B Values ***,/, - Gradients output For K-H ,//)(/, Refinement of X Y Z Parameters only,/, - Structure Factors Recalculated and New Atom Posns output)(/, Refinement of B Values only ***,/, - Structure Factors Recalculated and New Atom Posns output)(/, Refinement of X Y Z and B Values ***,/, - Structure Factors Recalculated and New Atom Posns output)(//, Chain Names - First Residue - Last Residue -, serial Kcount,20(/8x,a1,9x,i4,9x,i4,9x,i5))( Title ,/4x,a)(/, Unit CELL Parameters are = ,6f10.4,/, Space Group Number = ,i5,/)(// Hmin, Kmin, Lmin, Hmax, Kmax, Lmax are ,6i5,//)( Sampling Intervals NX,NY,NZ are ,3i5,//)( Map dimensions are X = ,i5, to ,i5, Y = ,i5, to ,i5, Z = ,i5, to ,i5,//)( Minimum,Maximum 4(SNTH/L)**2 are ,f7.4, and ,f7.4,/, intervals of s for rfactor analysis are 1./,i5,//)( ie Resolution Limits ,f6.1, to ,f6.1, Angstroms,//)( BADD = ,f6.2,//)( Square of Atom radius in "fc" MAP ,f10.2,//)( Weight Omit ,2f10.2,//)( Scale BfactOverall ,2f10.2,/, FCALC is scaled by SCALE*exp(-BfactOverall*S/4),/)(/, DSmin DSmax ,2f10.2,/, in refinement overall Scale and B are refined using ,/, reflections with DSMN< = D< = DSmax ,//)(//, Reflections for which FOBS <,f5.1, SIGMA Omitted,//)(/, Matrix for Konnert-Hendrickson output ,/, Gradient Terms multiplied by STEPSize)(/ XYZ Initial StepSize = ,f5.2)(/ B Initial StepSize = ,f5.2)(/, Structure Factor calculation repeated if ,/, ABS(Initial step -Optimum step)/Initial step > ,f8.3,//, Shifts scaled to be less than ,f6.2, Rms shift.,//)(/, No search for best step Size,/, Shifts on XYZ restricted to ,f8.4,/, Shifts on B restricted to ,f8.4)( Temperature Factor refinement,//)(//, Non Primitive Spacegroup of order ,i3,/, FCS Multiplied by ,i3)E FFFG@GG`H  @H@II JJ KKKL@LLL`MMMN NN O`OOP@PQQ`Q[\_` H K L FP SIGFP FREE FPART PHIP F0 F1 F2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12 F13 F14 F15 F16 F17 F18 F19 FC HHHFQIFP H K L FP SIGFP FREE FPART PHIP F0 F1 F2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12 F13 F14 F15 F16 F17 F18 F19 FC PHIC WANGWT HHHFQIFP FPW TITLGRIDCELLRESOVDWRSCALWEIGOMITBADDRSCBMODESTEPSIGMSYMMH2OBEND FORMRATIFREETRUNAVMONOSCEDENCHAILABILABOSFSGRMSSBRESBINSVERB(/, Using 1-r/R Weighting function)(/, Using 1-(r/R)**2 Weighting function)(//, Sphere Radius =,f5.1, Angstroms)( Program only dimensioned for ,i4, Formfactors ,/, Change dimensions of PARAMETER MaxFormFactors)( Program only dimensioned for ,i4, Chains ,/, Change dimensions of PARAMETER MaxNumChains )(/,a,/, This column label ,a10, is also a program label)@H XH X@( Problem in AHVSOR - sorts <=10 items - here item= ,i5)@(/ Limits for atoms: AXIS MIN MAX)(21x,i5,2f9.3)(/ Upper limits are: AXIS MIN MAX)(2x,a4,i15,2x,2(2f10.5,2x),/,23x,3(2f10.5,2x),f10.5,/)(// First 10 atoms of atsort - orthog coordinates)(5x,i5,a4,1x,a4,1x,i8,3f8.4,f5.2,f8.2,i5,/, fractional coordinates ,3f8.5)(/, bvalue reset eq ,f4.1, - ORTHOG COORDINATES,i5,1x,a4,1x,a4,1x,i8,3f8.4,f5.2,f8.2,i5)( Amino acid name not recognised - set to DUM,i5,1x,a4,1x,a4,/, It does not have a standard protein ID, e.g. part of a, ligand or a water? THIS DOES NOT MATTER)(/,1x,*** Atom name not recognised - set to ZZZ:,i5,1x,a4,1x,a4,/, It does not have a standard protein ID, e.g. part of a, ligand or a water? THIS DOES NOT MATTER)(/, bvalue reset eq 99.89 - Orthog coordinates,i5,a4,1x,a4,1x,i8,3f8.4,f5.2,f8.2,i5)( No place to put this atom ,3f10.5,i3,a4,1x,a4)( This atom in ,i3, times ,3f10.5,i3,a4,1x,a4)( First 10 atoms of sorted file in assym unit - )(5x,3f10.5,f10.2,f5.2,i10,2x,i3,a4,1x,a4)(/, First atom of sorted file in atsort ,/,5x,3f10.5,f10.2,f10.2,2x,i3,a4,1x,a4)( Number of atoms input = ,i13,/, Number of atoms in sort = ,i11,/, Number in density generation = ,i6,/, Number completely within fft box = ,i6,/, Minimum B = ,f8.2,/, Maximum B = ,f8.2,/, Average B = ,f8.2,/, Number of Bs < BfactReset = ,i8,/, Number of Bs > 99.99 = ,i8)ђђђђђђ `` @@( Data read for H =,i4, to ,i4)( Data read for H =,i4, to ,i4)( No of records on unit 63,i5) `( Data read for H =,i4, to ,i4)( Data read for H =,i4, to ,i4)( Check fftgr NX NY NZ ,3i5)( Data read for H =,i4, to ,i4)( No of records on unit 63,i5)@@`@( Data read for H =,i4, to ,i4)@( Data read for H =,i4, to ,i4)( Data read for H =,i4, to ,i4)( Data read for H =,i4, to ,i4)(/, Size of Working array (words) ..................,i8,/, Number of layers in each pass (P1) .............,i8,/, Number of map sections in each pass (P2) .......,i8,/, Number of records in scratch file ..............,i8,/, Length of records in scratch file (words) ......,i8,/, (bytes) ......,i8,/)@(/, Correction factor to atom density for this grid ,f10.4,/, This is used to achieve Absolute (?) scale for FC ,/, REf: Agarwal Acta Cryst (A34) 1987 791-809.)( *** Unexpected atomic number./ You need to add the atom type to your list of formfactors./ The offending atom has residue number: ,i6, and atom, residue identifier: ,a4,, ,a4)( Sums of ,/, 1. Density in this block ,f15.4,/, 2. Atomic scattering SQD ,f15.4)( Number of points in "protein",i6,/, Number of points in "solvent",i6)@( GENHX - GAUSS CALLED )( GENHX - GAUSS CALCULATED )( GENHX HminG .. .. AMULT,3i5,f10.5,/ rf ,4(/4f8.3))( GENHX - AFTER 50 40 30 )( GENHX IOhessian HESS..,i5,12(/1x,9e12.4))x ( PROBLEMS I HESSI H1 IGR D1,i3,2e12.4,i3,e12.4)(/, Norm of the (ie rms )xray GRADIENT ,e15.5,/, Peak of the xray GRADIENT ,e15.5,/, Norm of the (ie rms )xray SHIFT ,e15.5,/, Peak of the xray SHIFT ,e15.5)( Large shift ,i4,6e12.4)(//, Slope of search Direction is,e15.4,/, Step Size used for quadratic approximation ,f10.3)( hout1 nz nx ny Lmax Hmax NSizePassTwo , IOscratch NumCurrentRecord Nrecsc,/9i5)( IN144 nz km1 NSizePassTwo r Kmax1 nx1 nx nz3 nz23 ,9i5)`( IN152 ihka Hmina Hmaxa NumSFspaceGroup ,5i5)(2i5,5x,2i5,5x,2f5.0,5x,2f5.0)A( IN144 NZ KM1 NSizePassTwo R Kmax1 NX1 NX NZ3 NZ23,9i5)`( )( NZOV3 Kmax1 NSizePassOne Kmax1 NX R IOscratch ,7i5)(2i5,5x,2i5,5x,2f5.0,5x,2f5.0)@( NZOV3 Kmax1 NSizePassOne Kmax1 NX R IOscratch ,7i5)(//, Agreement Analysis ,/)(//, to match FOBS , ,FC = Scale*Exp(-BfactOverall*SSQ/LL)*FCALC.,/, Old values of SCALE and B overall are,2e15.4)(//, New values of SCALE and BfactOverall,2e12.3, Based on ,i6, reflections with s**2 between,f10.3, and,f10.3)(//, Used values of SCALE and B overall are,/, SCALE ,e15.4, B Value ,e15.4,//, NB: Number of "possible" reflections is ,an underestimation -, Centrics Kcounted at reduced multiplicity)(/1x, $TABLE: Rfactor analysis v resln :/ $GRAPHS: v. resln ,a,:N:1,6:,/,: and v. resln ,a,:N:1,2,3:,/,: and v. resln ,a,:N:1,4,5:/ $$,/, 1/resol^2 NO_OF_REF N_POSS Rfactor, Wdelta**2(Fobs_Scale) $$/ $$)(/1x, $TABLE: Free Rfactor analysis v resln :/ $GRAPHS: v. resln ,a,:N:1,6:,/,: and v. resln ,a,:N:1,2,3:,/,: and v. resln ,a,:N:1,4,5:/ $$,/, 1/resol^2 NO_OF_REF N_POSS Rfactor, Wdelta**2(Fobs_Scale) $$/ $$)(3x,f5.3,i8,i8,5f10.2,f15.2)( Total no. of reflections used ,i10)(/, Overall Reliability index is,f10.4,//, SIGMA W DELTA SQUARED (PII) ABSOLUTE SCALE ,e15.4)(/, Free Reliability index is,f10.4,//, SIGMA W DELTA SQUARED (PII) ABSOLUTE SCALE ,e15.4)   @` ( readh2 nz nx ny NSizePassOne NumSkipRecords ,/, recs IOscratch NumCurrentRecord nrcsc,/9i5)( readh2 n nz nx ny NSizePassOne NumSkipRecords recs ,IOscratch NumCurrentRecord nrcsc,/10i5)( ERROR : BAD JUSTIFICATION OF SCRATCH RECORDS IN ,READH3 .,/10x,KU1 =,i5, , KL2 =,i5)( Section = ,i3, Min and Max density are ,2e12.4)( Sum of density in this block is ,e14.4)@( SECTION =,i3, MIN AND MAX DENSITY ARE ,2e12.4)( SUM OF DENSITY IN THIS BLOCK IS ,e14.4)HHHFQRFPH K L FP SIGFP FREE FC PHIC ( GRAD ,i4, COMPLETED.)(//, Another S.F. Calcn to test optimum step Size ,f10.5)(/ This is the First atom position now.)( Corresponding P.I is ,e9.3)( Corresponding Relative Slope is,5x,e9.3)(//, HORRIBLE Result-relative Slope SHOULD BE < 1 RESET TO ,e8.3)(//// ** NB ** Change in stepSize gt program limit)( Optimum step Size is,6x,e9.3)( Corresponding relative displacement is,5x,e9.3)( Estimated new PI is,6x,e9.3)(/, Step Size actually used = ,f10.3,/, - Optimum step Size = ,f8.3)(/, Xray Matrix check ,/, Hessian xray Matrix - First 8 ENTRYS,8(/3x,6e12.4))(///, Number of atoms included in refinement ,i5,/, Average XYZ-Matrix diagonal is ,e12.3,/, Rms Gradient term is ,e12.3,/, Scale B value correction from this,/, 2*2 Matrix and Vector,/,2(/5x,2e12.3,10x,e12.3))(/// Gradient diagnostic ,8(/3e12.4))(/, Average B-Matrix diagonal is ,e12.3,/, Average rms gradient term is ,e12.3)1` `@@ XYZ( INPUT X USED AS ,a2,/, INPUT Y USED AS ,a2,/, INPUT Z USED AS ,a2)( INT TAB SYMMETRY ,i3,4(5x,3f6.2))( TRANSFORMED SYMMETRY ,i3,4(5x,3f6.2))`( NUMBER OF SLABS =,i5,/)h( NUMBER OF SLABS =,i5,/)( NUMBER OF SLABS =,i5,/)ܺ( GENCTL N1 N2 N3 R NumSFspaceGroup ,5i5)( Number of slabs =,i5,/) M( NUMBER OF SLABS =,i5,/)( NUMBER OF SLABS =,i5,/)Ļ( NUMBER OF SLABS =,i5,/)( NUMBER OF SLABS =,i5,/)$( NUMBER OF SLABS =,i5,/)T(///, Size for fourier arrays is,i10,/, For this Size maximum number of atoms to refine is,i5,/, Maximum number of atoms for genden is ,i5,/, Maximum no of electron density sections for ,each pass of sfs,i5,/, For Fourier ,i5,//, Number of H layers per pass ,i5)( IOscratch, RECORD LENGTH ,i5,NO OF RECORDS ,i5)( IOscratch, RECORD LENGTH ,i5,NO OF RECORDS ,i5)( PROBLEMS IN GENDEN - GAUSS(4501) OVER PHI(,i4,))( PROBLEMS IN GENHX - GAUSS(4501) OVER SDXB,i4) @@( SOUTfc n1 n2 n3 r islab lcyc iend,7i5,/, LWghtModeFlag WangSphereRadi,i4,f10.3)(3i4,10f12.4)6( SOUTN22,8i5)(/, Number of reflections used = ,i8,/, Number of reflns. on file = ,i9,/, Old value of SCALE is = ,f13.3,/, New value of SCALE is = ,f13.3,/)l` `( SOUTZ,8i5)(/, Number of reflections used = ,i8,/, Number of reflns. on file = ,i9,/, Old value of SCALE is = ,f13.3,/, New value of SCALE is = ,f13.3,/)` ` ( SOUT18,8i5)(/, Number of reflections used = ,i8,/, Number of reflns. on file = ,i9,/, Old value of SCALE is = ,f13.3,/, New value of SCALE is = ,f13.3,/)` `( SOUTZ,8i5)( Error in SOUTZ - check that HKLIN has reflections/, sorted as H K L (H slowest, L fastest),//, Check for a warning earlier in logfile and see,/ SFALL documentation for requirements placed on HKLIN,//)(/, Number of reflections used = ,i8,/, Number of reflns. on file = ,i9,/, Old value of SCALE is = ,f13.3,/, New value of SCALE is = ,f13.3,/)D`` `@(i5,i5,a4,a1,4f10.3,f10.2)( BfactReset:,i5,a4,1x,a4,1x,i8,3f8.4,f5.2,f8.2,i5)(a,7x,4f10.3,f10.2)( Number of atoms input = ,i13,/, Number of atoms with zero Occupancy = ,i5,/, Minimum B = ,f8.2,/, Maximum B = ,f8.2,/, Average B = ,f8.2,/)( ,i4,i6,i7,f8.3)`7`( SECTION =,i3, MIN AND MAX DENSITY ARE ,2e12.4)( SUM OF DENSITY UP TO THIS BLOCK IS ,e14.4)@( NEGATIVE H RECORD ,3i5)( POSITIVE H RECORD ,3i5)( SPANNING H RECORD ,3i5)(/, ERROR : BAD JUSTIFICATION OF SCRATCH RECORDS IN ,YIN5 .,/10x,HU1 = ,i5, , HL2 = ,i5)h2@  environ.def default.def (a) @  IIabcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ4C0kl h0l hk0 hhl hkh hkk h -hl hk-h hk-k -h 2h l2h -h lhkl        ????????????@??@3( Centric Zone ,i3, Reflections of Type ,a7)2 (FFTLIB: invalid number of points for CMPL FT. N =,i10)4 Ph00 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)f f f f f f 75g h @d@i @@s @s @s @u    ` `` @ `  ` ` ` ` `HJFDQPWABYIRGKLMPABCIFRH? `        @   `     H   `  `  `   `   ` ` `! `HJFDQPWABYIRGKLM# `# # @# # # @b `@b  d ` d  d  d  d  d ` d  d  d  d  d  d  d  d  d @ d ` d  d  d  d  d  P(From ,a,, ,a, ,a) 0 `  @ `  `  `PABCIFRH?` ``  8 ` 8  8 `: (/ **MSYPUT: NO SYMMETRY INFORMATION FOR SPACE GROUP NUMBER,i4, IN SYMOP FILE**)5(/ Minimum density in map =,f15.5, Maximum density =,f15.5/ Mean density =,f15.5/ Rms deviation from mean =,f15.5,/)`(/ **MWRSEC: MODE MUST BE 2, =,i2)@ (a, line--- ,a)@C @C ( In PGDEFN: Nsym = ,i6) 8  @ @ `         P( Inconsistency in Cell Dimensions - replacing old:,/, Old cell:,3x,6f10.5,/, New cell:,3x,6f10.5)(FFT error: SDIAD: N odd. N =,i10) P `       /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>-(a6)(2x,i8,2x,i8,2x,f14.6)(4(2x,f14.6))-----PCRYST1SCALE 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)CRYST1SCALE TER ATOM HETATMANISOUEND 0123456789*'" Bܜ*$ P()()()() R()() (/,/,/,/,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)( ,a,: ,a) UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  ( ,a)(0TRANSFER ERROR DETECTED IN MDFTKD,//)( FFTLIB: Largest factor exceeds ,i3,. N = ,i6,.)( FFTLIB: Factor count exceeds ,i3,. N = ,i6,.)@ `` ` @          @  @  `          @            @  `           ` P754<@?# M @ d  1234567890` `` @ `  ` XYZ123456789  @ `P(i2,/,i2,/,i2)` `` (i2,2(:,i2.2)) `5XYZ(/ **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 d @d`  1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**)@ @ @ @ @MAP  (/ **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, : )`   L  d$@'" #!0123456789+-*/E.e  =, $Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $  @ `UNKNOWN SCRATCH OLD NEW READONLY    ?@4 @4 @4 @4 @4 ??33?@ 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) P7 d7 d7 d7 d 8P JPPE1E2E3A // 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 *%%&  &PR @&X `&PR &XR &XR XR @&XR XR XR XR X(
)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),@n
abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ@@׳]?@@z7>qxs?Oy?@5?@@z
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