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(A)ATOM $Date: 1997/11/21 12:24:01 $REFORMEnter cell parameters in Angstrom and degrees >>> Enter code number for input format >>> Enter input format >> No. of header records to be skipped >> Enter code number for output format >>> Enter output format >> Invalid I/O code enteredEnter input file name >>> Enter output file name >>> *.*.*.XYZIN=*** Could not assign XYZIN ***PDBINPUTXYZINFREADONLYOpen failed: Use editing functions (Y/N) >>> Exclude zero occupancy atoms (Y/N) >>> Renumber atoms (Y/N) >>> Enter first atom number >> Renumber residues (Y/N) >>> After first atom in residue (Y/N) >> Enter name of first atom in residue > Enter first residue number > After last atom in residue (Y/N) >> Enter name of last atom in residue > Enter first residue number > Rename residues (Y/N) >>> Enter residue names (10(A3,1X)) >> Change atom names (Y/N) >>> Enter old and new atom name (2A4) >> Change temperature factors (Y/N) >>> One B factor for all atoms (Y/N) >> Enter new B factor > Add to input B factors (Y/N) >> Enter B factor increment > Change occupancy factors (Y/N) >>> Same occupancy for all atoms (Y/N) >> Enter new occupancy > Multiply input occupancies (Y/N) >> Enter factor to change occupancies > XYZOUT=OUTPUTXYZOUTNEWUOATOM ECKEEND ENMITTNormal end of program execution6 -- None (Program STOP) >>> Invalid action code entered>>> Enter translations in x, y, z >>> 3 -- None (Program STOP) >>> 2 -- Orthogonalization matrix >>> Program execution terminated 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 #!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: / /1920CUNLINK: Can't unlinkCCPALC: can't allocate memory(80A1) ERROR: in XYZADVANCE file has not been openedCRYSSCALENDTER(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 ***ANISOUCCPNUN: Can't find an unused unit(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callDATAPRINTERTERMCCP4_OPENUNKNOWNNL: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)()UGERR4.2.24.2CBINCHTMLCCP_PROGRAM_IDCCP_SUPPRESS_HTMLCCP_SUPPRESS_SUMMARY(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 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 ERROR: in WREMARK file has not been openedHETAANISTER **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)(A,I3)(A,I3,A)(A,A) *** ERROR: too many coordinate files open. *** ERROR: : does not existCIFREMARK 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 Changing "rhombhedral" to "hexagonal" Changing "hexagonal" to "rhombhedral" 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;(1X,A,A,A)(A,I5)(A,I4,A,I4,A)(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 ROT**SYMMETRY OPERATOR ERROR**ERRWIN*** Warning*** Error*** Program Terminated *** Unrecognised errorProgram continuing ...(A,I4,A) ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****(1X,A,I3,A,I3)(A,4X,I4)(A,4X)(A,4X,I3)(4(2X,F8.3))(I4,A)CURWIN 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 - 5 **** Incorrect (0.0) CELL element in subroutine rbfro1?? ****Floating ExceptionIOT TrapQuit signalInterruptKilledTrace trapbad stringformat too complicated: unknown code in do_fio: %d %s do_fiofmtstartiosfebad repetition countinvalid integerexponent fielde%ldinvalid numbercomplex formatlreadno starno real partno commano imaginary partno )logicalno spaceundelimited character stringlist iostlerliolist inread startendfilestartintinwriterecendlist output startbackspaces_catSTOP statement executed write startNOYESZERONULLr+wwmalloc failureopenfort.%ldsdfugetenv_rewindnmLbuf 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%#.*f? A `B >@F8L==BB ף<?B #<@@L> _MbP??@z???$@k(B`AA NNNNNNNNNFRODOBB Diamond Konnert BrookhavenORTEP SHELX M.I.T. CHARMM SCHAKAL88 ORFFE MERLOT NNNCNOPSH@@ApAA?(3f10.4,i5,1x,a4,i6,1x,a3,3x,a1) (4f10.5,3i5,f9.4,1x,a3,i4,3x,a4) (3x,a3,1x,a1,i3,a4,5f10.5,7x,a4,i4) (a6,i5,1x,a4,1x,a3,1x,a1,i4,4x,3f8.3,2f6.2,6x,2a4) (a4,4x,f3.0,6x,f3.0,7x,3f9.5/f5.2,56x,i2) (a4,i5,5f10.5) (i5,3x,a1,i2,a4,i3,5f10.4) (2i5,1x,a3,2x,a4,3f10.5,2(1x,a4),f10.5) (a4,3x,a1,1x,i5,a1,1x,3f8.3) (i3,a3,21x,3f9.4/f9.4) (3f10.5,a4,i4,2a4) User's format for atom name, x,y,z (e.g. "(A4,8X,3F9.5)") User's format for x,y,z, atom name (e.g. "(3F8.3,A4)") >{.>L>>> ף=ATOM -- ( Program cannot handle anisotropic temperature factors!// If your input file contains atoms other than C N O P S H, / the output file may require manual editing!// *** The following formats are currently available ***)(i3,a4,a60,a4,a10)(i3,a4,a60,a4,a8)(10(a3,1x))(2a4)(/ --- INPUT ---)(/ --- OUTPUT ---)( 1.00000 1.00000 1.00000 90.00000 90.00000 90.00000/ *** DIAMOND FILE *** /t7,X,t17,Y,t27,Z,t38,B,t43,TYPE IRES ENTRY WEIGHT SEQ RES ATOM)(SFAC C N O P S H)(*/ 0)(CELL/ASSUM BLANK)(END)(/i10, coordinate records processed and output on file/11x,a40/ Total number of electrons is ,f10.1/)( Minimum x, y, z of output ,3f10.4/ Maximum x, y, z of output ,3f10.4/ Mean x, y, z of output ,3f10.4/)( The output files contains these atoms :/ Type C N O P S H, others (treated as C)/ No. ,7i6///)(// FATAL ERROR, input file could not be read: ,a40//) Pllllllllllllllllllllllllll lll  (// a = ,f6.2, b = ,f6.2, c = ,f6.2, al = ,f6.2, be = ,f6.2, ga = ,f6.2)(// Deorthogonalization matrix , Orthogonalization matrix Identity matrix/)(3f9.5,3x,3f9.2,5x,3f6.2)(// Choose matrix to be applied to coordinates:// 1 -- Deorthogonalization matrix/ 2 -- Orthogonalization matrix/ 3 -- Identity matrix/ 4 -- User-supplied matrix/ 5 -- Other standard conversion matrices)(// Enter transformation matrix by rows/)(// User-supplied matrix with translations/)(// Alternatives for the conversion between fractional ,and orthogonal coordinates:// 1 -- Brookhaven default (x // a and z // c(star))/ 2 -- Rollett setting (z // c and x // a(star)))(// Deorthogonalization matrix , Orthogonalization matrix /)(// Choose matrix to be applied to coordinates:// 1 -- Deorthogonalization matrix)`@ `ACDEFGHIKLMNPQRSTVWYALACYSASPGLUPHEGLYHISILELYSLEUMETASNPROGLNARGSERTHRVALTRPTYRUNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a)@@{l@{l@|labcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZPCRYST1SCALE 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*'"$&-B|-*.-$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)  `'()X()x()()()()@b (/,/,/,/,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)l( ,a,: ,a)T  `-`-( ,a,$)(+,a,$)(+,a)( ,a)(a,$)(a,$)(a)(a)$Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $l 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),OPF`dF`dF`dFd,P, 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 ,`,P bX,P b X b X blX bX b@X b`X bX bX(
)p(i2,/,i2,/,i2)(i2,2(:,i2.2))abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ?`ll
	1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**)````$@'" #!0123456789+-*/E.e   =,                ( In PGDEFN: Nsym = ,i6)l   l( Inconsistency in Cell Dimensions - replacing old:,/, Old cell:,3x,6f10.5,/, New cell:,3x,6f10.5) ( ,a)8ت`"!#namelist inputrealloc failureH`d8p84   `@ `@ `@ `0123456789ABCDEFXereeeeeef(fBf\fvffffffg,gFg`gzggggggh0hJhdh~hhhhhii4iNihiiiiiijj8jRjljjjjjjk"k" J" $Q"$$V"($\"@$f"tp"z""""""+"$"$"$"$"$"$"$"$"$"$#$
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