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(A,3F10.3,3F8.3)(2(/,a,f9.1))(A,3F8.3,/,A,3(/,3F8.3))$Date: 2002/06/14 15:29:32 $LSQKABUO Working cell reset to:BCA CA AC O N C AO AN ACA C O N Too many TER cards. Increase MAXTER ** ZERO OCCUPANCIES IN WORKING SET ** ** ZERO OCCUPANCIES IN REFERENCE SET ** Orthogonal translation is: Orthogonalising matrix from PDB is: Fractional translation is: Fractionalising matrix from PDB is:*** ERROR - YOU HAVE FAILED TO FIND ANY ATOMS TO FIT *** TER$$KEEP Normal Termination(//,A,A,A) ***** Note: Since this angle between rotation axis and Centroid vector is near to 90.0 this may represent a pure rotation *** Centroids of working and reference molecules are identical No atoms left to fitP O1PO2PO5*C5*C4*O4*C3*O3*C2*O2*C1*(a,a,i4,a,/,a,i4,a)(4(/,a))(A) *** ERROR - UNRECOGNIZED KEYWORD: XYZ RMS DELT **** SUB KEYWORD MISSING ON OUTPUT***EULEPOLADCS MATR**** KEYWORD MISSING ***FRACWATOATOMWRESRESMAINSIDEALL WCHCH ***** GARBAGE ON LINE ****RCH Number of residues in reference chain span -() does not match number of residues in working chain span -( ** REQUESTED RESIDUE RANGES DO NOT MATCH ** **** NOT ENOUGH NUMBERS ON MATCH RRESI CARD *** **** NOT ENOUGH NUMBERS ON MATCH WATOM CARD *** ** NOT ENOUGH NUMBERS GIVEN for MATRIX** ** NOT ENOUGH NUMBERS GIVEN for Direction Cosines** ** NOT ENOUGH ANGLES GIVEN for POLAR ANGLES** ** NOT ENOUGH ANGLES GIVEN for EULERIAN ANGLES** Not enough numbers on CELL line OPEN FILES AS REQUESTED INPUTOUTPUTFUNKNOWNRMSTAB$TABLE: Rms difference for residues:$GRAPHS: Main Chain and Side chain deviations:N:1,2,3: $$Nres MC_RMSD SC_RMSD Ires resnam chnnam $$DELTAS *** Translation is in FRACTIONAL units *** *** Use FIT WATOM 1 to NATOM WITH ROTATION/TRANSLATION *** CCPDPN: illegal status : CCPDPN: illegal type: Message number 00000000Last system error message:: WARNING: $TEXT:Warning: $$ 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 file$Date: / /1920(A,I4) Illegal number in field Real number expected at end of line(A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file Data **** Incorrect (0.0) CELL element in subroutine rbfro1?? **** ERROR: in WREMARK file has not been opened(80A1) ERROR: in XYZADVANCE file has not been openedCRYSSCALENDATOM (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 ***ANISOUCCPNUN: Can't find an unused unit(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callDATAPRINTERTERMCCP4_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)()UGERR4.2.24.2CBINCHTMLCCP_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 ERRWIN*** Warning*** Error*** Program Terminated *** Unrecognised errorProgram continuing ...(A,I4,A) ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****HETAANISTER **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 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 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 SPECIFIEDNEW NO CRYST CARDS READ FROM NO SCALE CARDS READ FROM BYTESUSERLOGNAMECUNLINK: Can't unlinkCCPALC: can't allocate memory;(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: PACIHRCUPGHEMSYMLB3: 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**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,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 - 5Floating ExceptionIOT TrapQuit signalInterruptKilledTrace trapbad stringformat too complicated: unknown code in do_fio: %d %s do_fiofmtstartiosfelist output starts_catwrite startendfilestartintinwriterecendread startgetenv_NOYESZERONULLr+wwmalloc failureopenfort.%ldno spacesdfuSTOP statement executed rewindbad 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 %.9Gunknown type in liomalloc(%u) failure in %s left offw_ed, unexpected code: %d w_ned, unexpected code: %d 0123456789ABCDEFrd_ed, unexpected code: %d rd_ned, unexpected code: %d %#.*E%+.2d+00%#.*f?o:?@X??3CL?4CB #<>@F A=.8L=B ף<B@@L>@???MbP?@z? _š?$@ g= =< ? ( TOO MANY ATOMS INPUT - INCREASE ARRAY SIZES )( - NO MATCH FOR WORKCD ATOM - ,i5,a4,a1, IN REFRCD ,FILE)(////, THE TRANSLATION VECTOR IN ANGSTROMS ALONG THE , ORTHONORMAL AXES IS,/,3f12.5)(////, THE TRANSLATION VECTOR IN FRACTIONS of the CELL , EDGE IS,/,3f12.6)(//,i10, ATOMS WRITTEN TO "LSQOP" )`h` h@h@h`(// ROTATION MATRIX ,3(/3f10.3))(//// PATTERSON SPHERICAL POLARS OMEGA PHI CHI OMEGA T,O AXIS ZO PHI FROM AXIS XO TO AXIS YO )(/ WHEN BETA=0 CAN ONLY DEFINE ALPHA + GAMMA .,/ WHEN ,BETA = 180 CAN ONLY DEFINE GAMMA - ALPHA.)(/ CROWTHER ALPHA BETA GAMMA ,3f12.5,/ SPHERICAL POLA,RS OMEGA PHI CHI ,3f12.5,/ DIRECTION COSINES OF ROTAT,ION AXIS ,3f12.5)(/ Angle between rotation axis and Centroid vector,f12.5)  m( LSFIT,/,1x,i4, ATOMS IN WORKING MOLECULE(,i4, TO BE REFINED),/,1x,i4, ATOMS IN REFERENCE MOLECULE)( CENTROID OF "WORKING" MOLECULE : ,3f8.3,/, CENTROID OF "WORKING" MOLECULE :(fractional) ,3f8.3,/, CENTROID OF "REFERENCE" MOLECULE: ,3f8.3,/, CENTROID OF "REFERENCE" MOLECULE:(fractional) ,3f8.3,/, Distance between CENTROIDS : ,f8.3,/, Direction cosines of vector between CENTROIDS:,3f8.3)(//, NUMBER OF ATOMS EXCLUDED BY RADCHK IS ,i5)(/,10x,RMS B DISPLACEMENT =,f8.3,/,10x,AVERAGE B DISPLACEMENT =,f8.3,/,10x,RMS XYZ DISPLACEMENT =,f8.3,/,10x,AVERAGE XYZ DISPLACEMENT =,f8.3,/,10x,MAXIMUM XYZ DISPLACEMENT =,f8.3)(//////,6x,ROTATION MATRIX:,3(/,10x,3f9.5),/, TRANSLATION VECTOR IN AS ,3f10.5)(///, TRANSLATION VECTOR IN fractions of cell edge ,3f10.6)(////, Natom2 ROTATED CDS ATOMId2 , Natom1 AtomId1 Bdiff XYZDiff)(i5,2f10.3,i5,3x,a4,a1)(f10.3,i5,a4,a1,5x,i5,a4,a1)(i5,3f8.2,2x,2a4,a1,i4,5x,i5,4x,a4,a1,i4,2x,f7.3,2x,f7.3)@WORKCD XYZINM XYZINW XYZIN2 REFRCD XYZINF XYZINR XYZIN1 LSQOP XYZOUT XYZOUT XYZOUT TITLOUTPRADIROTATRANFIT MATCCELLEND (/////, LSQKAB RUN ,/,25x,a80,////)(// INPUT CORDINATES ROTATED BY MATRIX - ,3(/,5x,3f10.5),//, THEN TRANSLATED BY ,3f10.5,/, IE , [XOP] = [R] * [XIP] + [TR].,////)( ATOM RANGES AS ATOM NUMBER,25(/, WORKING COORDS ,2i5, REFERENCE COORDINATES,2i5))(///, ALL ATOMS MORE THAN ,f6.3, ANGSTROMS FROM ,REFERENCE POINT,3f7.3, EXCLUDED)(///, ALL ATOMS MORE THAN ,f6.3, ANGSTROMS FROM ,REFERENCE CENTROID EXCLUDED)oo@o@UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a) yoyoyoIIabcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ~d~ (a, line--- ,a)oo o  ( Inconsistency in Cell Dimensions - replacing old:,/, Old cell:,3x,6f10.5,/, New cell:,3x,6f10.5)`oPCRYST1SCALE 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)KCRYST1SCALE 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) @@()()()() 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)o( ,a,: ,a)  $@'" #!0123456789+-*/E.e  =, !`( ,a) HHELIBE B C N O FNENAMGALSI P SCLAR KCASCTI VCRMNFECONICUZNGAGEASSEBRKRRBSR YZRNBMOTCRURHPDAGCDINSNSBTE IXECSBALACEPRNDPMSMEUGDTBDYHOERTMYBLUHFTA WREOSIRPTAUHGTLPBBIPOATRNFRRAACTHPA UNPPUAMCMBKCFESFM DAN0H1H2H3H4H5H6H7H8H9HHH*H'H"H A (6x,i5,11x,i4)( *AMBIGUOUS ATOMIC FORMFACTOR ,a4, IN ,a4,1x,a4, ASSIGNED AS ,a2, *)( *UNKNOWN ATOMIC FORMFACTOR ,a4, IN ,a4,1x,a4,*)(30x,3f8.3,2f6.2)(28x,6i7)PP`' d`' d`' d`'dPPPPPE1E2E3A // XO, C* // ZO (STANDARD PDB) B // XO, A* // ZO C // XO, B* // ZO HEX A+B // XO, C* // ZO A* // XO, C // ZO (ROLLETT) A // XO, B* // YO Z P@PC`XPPCXCXCoXC`XCXCXCXCX(
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	1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**)@@@@$Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $  @ `( In PGDEFN: Nsym = ,i6) o@@@o4\0,<<````@@@"!#namelist inputrealloc failureT(`@ `@ `@ `@ 0123456789ABCDEF```
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