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(a)(a/a)(/a/)(/a,i3,4(/4f8.3))(/a,a/)(/' Unknown keyword: ',A4/)(/a,a,a,a/)(/a)(7x,a,i5/7x,a,a)(/a,f8.2,a)(/a,f8.2,a,f8.2,a)(/a,f8.2,a/,a)(/a,i5,2(a,i8),a,a,a)(5x,a,a1)(/13X,A,5X,A)((3X,A,3X,A,96(2X,A)))(//a/)(A/A, F12.5)(A)(/A,50(2X,A))(/A,F10.4)(/A,20(2X,A))(a,a)(5x,a,a,a,a)(5x,a,a,a,a,a,a)(i4)(a,a,i8)(/1x,i8,a)(1x,i8,a,f8.3,a)(//A)(/)(1000(10(A4,2X)/))$Date: 2002/05/10 12:36:24 $PDBSET INPUTXYZINOUTPUTXYZOUTSEQUENCE?ENDREMAREMARK ** Too many PICKed atoms SELECT chains** ** Too many PICK atoms ** ** Too many SELECT chains**CELL ** Too few numbers on CELL command **ORTHNCODSPAC You are changing the PDB spacegroup Any Symm ops on the REMARK 290 cards must be deletedSYMGNCSSYMM *** SYMMETRY command withdrawn *** *** Use SYMGEN command: read write-up ***CHAI ** Illegal symmetry number ** ** Missing chain ID *** ** Too many chain commands **BFACALWADEFAZEROMINIMAXIRANGAVEROCCURESERENU ** Too many ranges **INCRTO ** Missing keyword CHAIN ** ** Missing CHAIN value **SELEPICKROTAINVEMATREULEPOLASHIFFRACTRANODBFILE **** Error in reading O datablock ******* Too many symmetry operations *** Transformation has been inverted Symmetry TransformationXPLOHYDRSEQUPDBSINGOUTPUTOBELEM *** ELEMENT name must have 2-characters: CA *** ELEMENT name cannot be CA, this clashes with Calpha ***REORFROM *** Illegal subkey ***REPL *** Too few keywords in REPLACE *** *** Too many REPLACE commands ***RESIATOMBYIN *** Illegal syntax in REPLACE ***COMSCRATCHDISKIO1EXCLHEADSIDEWATHOHNOISNoise factor too largeRequire B-factor** Input error **** Error in reading PDB headers ***** CELL must be given ****** No output REORTHOGONALIZATION given ****** REORTHOGONALIZATION TO ??? *** Coordinates will be reorthogonalized from to CRYST1 & SCALE header will be written Orthogonalization code = Orthogonal axes x,y,z along Header lines will not be copied from input file B-factors will be modified - all AnisoUs lost B-factors will be reset to , ONLY if zero, if less than this value, if greater than this value B-factors will be reset to between and, if outside this range B-factors will be averaged over main and side chains Occupancy will be reset to Occupancy will be reset to 0.0 if less than , or to 1.0 if greater than this value Input Us will be converted to Bs Increment residue numbers by Renumber residue numbers from for residue range to in chain (* == all chains)Chain renamed to Old chainNew chainSymmetry chainsRename chain** For symmetry expansion, Cell must be defined ** NCS-Symmetry-related coordinates will be transformed as follows: **** No orthogonalization matrix available for fractional translation ****** Missing orthogonalization ** **** Transformation matrix is not a rotation **** Determinant = **** Matrix reverses hand ****** Illegal transformation ** Select only chains : Select only atoms with occupancy .gt. Select only atoms with Bfactor .lt. Select only atoms : Input file is Xplor type, remove dummy atoms All water atoms removed All side chain past CB and non-protein atoms removed Hydrogen atoms will be removed Hydrogen atoms will be kept Chain identifier will be written as Xplor SegID Left-justify atoms of element *** Input chain names can only be longer than 1 character with Xplor input ****** Output chain names can only be longer than 1 character with Xplor output *** Replace residue types or atom namesReplace by in Random shift introduced with maximum value: Perform for chains : Perform for atoms with Bfactor .gt. Perform for atom types : O **** PDBSET cannot handle resetting Bfactors if anisotropic Us are present in the file ******* AnisoU present: cannot reset B *** **** PDBSET cannot handle reorthogonalization if anisotropic Us are present in the file ******* AnisoU present: cannot reothogonalize ***C N O CB *** Residue number blank ***09 *** Too many residues in sequence, increase maximum MAXSEQ =** Too many residues ** atoms copied atoms with occupancy less than omitted atoms with Bfactor greater than WARNING*** Random shift selected, but no atoms effected *** read error in scratch file *** Sequence will be written to file FNEWkeep === Normal completion PDBSET ===READONLY(/a,i6,a/) *** Illegal NCODE: ****** Illegal NCODE *** 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: / /1920 **FRACTIONAL/ORTHOGONAL MATRICES NOT SET UP** No knowledge of input orthogonalisation(A,I4) Illegal number in field (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 have a problem.MSYMLB3: No symmetry information for space group numberMSYMLB3: Symmetry operators are not a closed group Something wrong for space group number(A,I4,A) ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****(A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file DataCUNLINK: Can't unlinkCCPALC: can't allocate memoryBad attribute in QOPEN: **** Incorrect (0.0) CELL element in subroutine rbfro1?? ****CURWIN No symmetry data !!!Warning: symmetry already givenWarning: R switched to H ERROR: in WBCELL file has not been opened ERROR: in WBCELL file is of type input ERROR: in WREMARK file has not been opened(80A1) ERROR: in XYZADVANCE file has not been openedCRYSSCALTERATOM (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!!CBINCHTMLCCP_PROGRAM_IDCCP_SUPPRESS_HTMLCCP_SUPPRESS_SUMMARYCCPNUN: Can't find an unused unit(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callDATAPRINTERTERMCCP4_OPENUNKNOWNNL:nl:/dev/nullUNFORMATTEDFORMATTEDSEQUENTIALDIRECTDELETEWORDSFORTRANLISTCCPOPN Logical name has no associated file name Open failed: File: Logical name: , Filename: ERROR in s/r GETELAPSED calling ETIME(1X, A)()UGERR4.2.24.2(Z8.8)(I5.5)Non standard logical name Too many logical namesundeflibprtbesdicCLIBDCLIBD:CLIBD not defined/.scrscrCCP4_SCRCCP4_SCR:CCP4_SCR not definedinCannot find file Cannot create environment variable Cannot create logical name ERRWIN*** Warning*** Error*** Program Terminated *** Unrecognised errorProgram continuing ...(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 - 5(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,I2)(1X,A,I2,A,A) (Q)QOPEN: bad mode: diskio.dft(Q)QOPEN status changed from NEW to UNKNOWN for (Q)QOPEN NEW file already exists: (Q)QOPEN failed - no streams left(Q)QOPEN Logical name (Q)QOPEN failed - File name: (Q)QOPEN: file opened on unit Status: Logical Name: Filename: HETAANISTER (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;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 startendfilestartintinwriterecends_catwrite startlist output startrewindNOYESNULLr+wwmalloc failureopenfort.%ldsdfuSTOP statement executed getenv_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 malloc(%u) failure in %s %.9Gunknown type in lio%#.*E%+.2d+00%#.*f@ll??? _MbP?@z??$@A??75@@zB #< A=.>@FL>8L=BB ף<z/`.. a,c*xa,c* b,a*xb,a* c,b*xc,b* a+b,c*x(a+b),c*a*,cxa*,c a,b*,axb* a*,b,a*xb * ???? (CRYST1,3f9.3,3f7.2,1x,a15)(2(SCALE,i1,4x,3f10.6,5x, 0.00000,/),SCALE,i1,4x,3f10.6,5x, 0.00000)( Symmetry operation ,i6/7x,( ,3f10.6, ) ( x ) ( ,f9.3, )/7x,( ,3f10.6, ) ( y ) + ( ,f9.3, )/7x,( ,3f10.6, ) ( z ) ( ,f9.3, )/)(/ Coordinates will be transformed as follows://7x,( ,3f10.6, ) ( x ) ( ,f9.3, )/7x,( ,3f10.6, ) ( y ) + ( ,f9.3, )/7x,( ,3f10.6, ) ( z ) ( ,f9.3, )/)(//Random shift/7x,maximum: ,f6.4/7x,atoms: ,2x,i6/7x,RMS: ,4x,f6.4)(// Orthogonal Coordinate limits in output file:/7x, Minimum Maximum Centre Range/7x,On X : ,4f10.2/7x,On Y : ,4f10.2/7x,On Z : ,4f10.2/,// Fractional Coordinate limits in output file:/7x, Minimum Maximum Centre Range/7x,On X : ,4f10.2/7x,On Y : ,4f10.2/7x,On Z : ,4f10.2/)(/, Center of Mass:,3f9.2/ Maximal distance from Center of Mass:,f9.2/)(/ Number of chains in input file = ,i6// Original chain IDs: ,50(2x,a))(REMARK Chain ,a)(SEQRES,i4,1x,a1,1x,i4,1x,13a4)(>chain_,a)(6(1x,10a1)) @`XX @@` @ @@`@`@`ĭ @@@`   " 0 8( )`UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a) @  ))abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ# d# ?`<<<<<$@'" #!0123456789+-*/E.e  =, ? (a, line--- ,a) @L@L( Inconsistency in Cell Dimensions - replacing old:,/, Old cell:,3x,6f10.5,/, New cell:,3x,6f10.5)ALA ARG ASN ASP CYS CYH GLN GLU GLY HIS ILE LEU LYS MET PHE PRO SER THR TRP TYR VAL HEM WAT SUL END DUM ARNDCCQEGHILKMFPSTWYVXOUZZ(CRYST1,3f9.3,3f7.2,1x,a15)(2(SCALE,i1,4x,3f10.6,5x, 0.00000,/),SCALE,i1,4x,3f10.6,5x, 0.00000)HHPCRYST1SCALE TER ATOM HETATMANISOUEND (CRYST1,3f9.3,3f7.2,1x,a15)(2(SCALE,i1,4x,3f10.6,5x, 0.00000,/),SCALE,i1,4x,3f10.6,5x, 0.00000)@@@CRYST1SCALE TER ATOM HETATMANISOUEND 0123456789*'"V C@B,D`*C$(
)(-------------------------------------------------------)`()() R()()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)Z@()() (/,/,/,/,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)"  __( In PGDEFN: Nsym = ,i6)$     1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**)%&%%&%C&%`&( ,a)'''$Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $@@`@UNKNOWN SCRATCH OLD NEW READONLY  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)pC*P  *d  *d  *d *dpC*PpC*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 @zC@`pCPXpCPXXXX X@X`X`X(
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