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IF YOU HAVE A NAG LIBRARY FIRST UNCOMMENT THE CALL TO PLOTIT IN PLBYRS, THEN LINK ACT WITH ACTPLOT AND THE LIBRARY. CONTACT: Default values used: ALL contacts will be listed between 0 and 5 angstroms.INTEINTRALL CONTACT: Default values used: contacts will be listed between and CONTACT: Default values used: ALL contacts will be listed. CONTACT: Default value used for dmin: KEYIN: CONTACT can only be followed by INTER, INTRA, ALL or values of dmin and dmax CONTACT: Default used: ALL contacts will be listed between the specified limits.KEYIN: Card CONTACT has too many tokens HBOND: Default values used: ALL contacts will be listed between 2.7 and 3.3 angstroms HBOND: Default values used: contacts will be listed between 2.7 and 3.3 angstromsKEYIN: HBOND: Please specify values for both dmin and dmax.KEYIN: HBOND can only be followed by INTER, INTRA, ALL or values of dmin and dmax HBOND: Default used: ALL contacts will be listed between the specified limits.KEYIN: HBOND: Please specify values for both dmin and dmaxKEYIN: Card HBOND has too many tokensKEYIN: SYMMETRY CARD IS COMPULSORY!(A,I3,A)(A,I6,A)UOTOO MANY CHAINS IN XYZIN. INCREASE MAXCH (CURRENTLY )TOO MANY ATOMS IN XYZIN. INCREASE MXATOM (CURRENTLY NO CRYST CARD IN BROOK FILE(A,I5,A)(2X,A,I4,A,5X,A,5X,F6.2,7X,A,6X,F6.2,5X,F6.2)(///,1X,' List of unrecognised residues follows')(A)TOO MANY RESIDUES IN XYZIN. INCREASE MAXRES (CURRENTLY INCREASE LENGTH OF CHARACTER STRING RESIDS (CURRENTLY 8000)GLN TOO MANY ASN AND GLN: INCREASE PARAMETER MXASNASN WAT HOH No. of B-factors to be monitored > MAXBAD: INCREASE OD1 ND2 OE1 NE2 Paramter MAXUNK (currently ) exceeded in s/r FILSHELIN BSTATS: too many unknown atoms BSTATS: ICH EXCEEDED MAXCH(/,' ********************************')(' SORRY, PLOTTING NOT IMPLEMENTED.')(' ********************************')BRES.PLTFNEWKEEPMOMENT: n must be at least 2 Number of boxes .gt. MXBOX - increase size of NETCONTACT: BOX WIDER THAN 3 UNIT CELLSSETNET: There are more than 30 atoms in one box(57X,'DIST',/)(1X,I5,1X,A,1X,A4,1X,A4)OGOHIPUNPAIR too small: increase NUNPAIR in FINDCNT(X,A,I8,A)Paramter MXATSYM (currently IN FILSHEL: too many symmetry generated atoms * 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,A,I4,A)Keyword error *** TOO FEW NUMBERS - FOUND WHEN EXPECTED(A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file DataCURWIN No symmetry data !!!Warning: symmetry already givenWarning: R switched to H(80A1) ERROR: in XYZADVANCE file has not been openedCRYSSCALENDTERATOM (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_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 (A,A,A)(A,A,A,A,A,A,A) ** ERROR : Key word < > not recognized and has therefore been ignored ** ERROR: Token < > is while a token was expectedERRWIN*** Warning*** Error*** Program Terminated *** Unrecognised errorProgram continuing ...(A,I4,A) ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****(1X,A,A,A)(A,I5)(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** 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)(A,I3)(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 SPECIFIED NO CRYST CARDS READ FROM NO SCALE CARDS READ FROM BYTESUSERLOGNAMECUNLINK: Can't unlinkCCPALC: can't allocate memory;(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 - 5w+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 **** Incorrect (0.0) CELL element in subroutine rbfro1?? ****Floating ExceptionIOT TrapQuit signalInterruptKilledTrace trapbad stringformat too complicated: unknown code in do_fio: %d %s do_fiofmtstartiosfeendfilestartintinwriterecendlist output startNOYESZERONULLs_catwrite startread startr+wwmalloc failureopenfort.%ldno spacesdfuSTOP statement executed getenv_bad repetition countinvalid integerexponent fielde%ldinvalid numbercomplex formatlreadno starno real partno commano imaginary partno )logicalundelimited character stringlist iostlerliolist inrewindnmLbuf 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@B?@@HB*>@>@F A=.?B #<8L=BB ף@?MbP??@z? _š?$@`־ @?0? N SHORBMONBPLTSEQUBDUMCONTHBONSYMMEND d d@d`d`d@@P@`POW1 OW0 OW HOH **************************************************ALA ARG ASN ASP CYS GLN GLU GLY HIS ILE LEU LYS MET PHE PRO SER THR TRP TYR VAL ARNDCQEGHILKMFPSTWYVN C CA O OE CO MG FE ZN PB HG CM VO V CU PT (1x,F(000) = ,i8, for ,i2, molecules in, the unit cell./)(1x,i4,a,2x,a4)(1x,RES.,i3.3,1x,a,3x,a, CHAIN ,a)(1x,and the file contains ,i4, amino acid residues,/, and ,i4, solvent molecules.//)(1x,There are ,i3, metals present /)(1x,There are ,i3, other atoms present /)( ===========================/ TEMPERATURE FACTOR ANALYSIS/ ===========================/,1x,Note: Standard Deviation and Average Deviation are ,calculated after temperature/,1x,factors are averaged ,for each residue (main chain and side chains separately)./)(/,1x,STATISTICS FOR CHAIN ,a,/, ----------------------)(13x,Main chain,3x,Side chain,3x,Protein,3x,Solvent,3x,Metal,3x,Others,3x,Total/)(1x,No. atoms,5x,i6,7x,i6,6x,i6,4x,i6,4x,i4,4x,i4,2x,i6)(1x,Average B,5x,f6.2,7x,f6.2,6x,f6.2,4x,f6.2,2x,f6.2,2x,f6.2,2x,f6.2)(1x,Maximum B,5x,f6.2,7x,f6.2,16x,f6.2)(1x,on residue,6x,i4,9x,i4,18x,i4)(1x,Sigma,9x,f6.2,7x,f6.2)(1x,Average Dev.,2x,f6.2,7x,f6.2)(/, Number of residues (averaged MAIN CHAIN), which deviate from mean by :,/)( <1 sigma 1-2 sigma 2-3 sigma >3 sigma,/,2x,4(i5,8x),/)( <1 av dev 1-2 av dev 2-3 av dev >3 av dev,/,2x,4(i5,8x),/)(1x, Residues which deviate from mean by more, than 3 sigma:,/)(5x,a12,4x,Averaged B-value : ,f6.2)(/, Number of SIDE CHAINS which deviate from mean by :,/)( <1 sigma 1-2 sigma 2-3 sigma >3 sigma,/,2x,4(i5,8x),/)( <1 av dev 1-2 av dev 2-3 av dev >3 av dev,/,2x,4(i5,8x),/)(1x, Side chains which deviate from mean by more, than 3 sigma:,/)(5x,a12,4x,Averaged B-value : ,f6.2)(/,1x,Results do not include,i4, protein atoms and ,i4, solvent atoms,/, with zero occupancy. ,/)(//,1x,TOTALS:,/)(///,1x, Listing of atoms with B's larger than,f5.1,:,//,1x, Atom Residue B,/)(1x,a4,8x,a4,1x,i3,a,4x,f6.2)(/,1x,i3, monitored atoms,/)(//,1x, Listing of B-values for Ox1 and Nx2 atoms, of GLN and ASN:,//,1x, Residue Oxygen B-factor, Nitrogen B-factor Difference)(///, HISTOGRAM OF SOLVENT MOLECULES IN RANGES, OF B-VALUES,/, ----------------------------,------------------------)(7x, Range,5x, Number of solvent molecules,/)(1x,f6.1, -,f6.1,3x,i5,1x,a)(3x, .gt.,f6.1,5x,i5,1x,a,/)` uPp  e( ``@`@` `  @`B-Factor by residue mainside `(1x,Writing plot information to ,a)(a/)(2x,Residue,6x,a, chain,12x,a, chain/)(3x,i4,4x,d15.6,7x,d15.6)CONHSP(///, ===================================,/, ANALYSIS OF POSSIBLE HYDROGEN BONDS,/, ===================================)(//, ==============================================,/, ANALYSIS OF INTRA- AND INTERMOLECULAR CONTACTS,/, ==============================================)(//, ===================================,/, ANALYSIS OF INTRAMOLECULAR CONTACTS,/, ===================================)(//, ===================================,/, ANALYSIS OF INTERMOLECULAR CONTACTS,/, ===================================)(//, =========================,/, LISTING OF SHORT CONTACTS,/, =========================)(/, Atoms with zero occupancy will be ignored.,/) ( Short contacts up to ,f5.2, angstroms will be listed.,/)( Contacts between ,f5.2, and ,f5.2, angstroms will be listed.,/)(/,1x,CONTACTS FOR CHAIN ,a,/,1x,--------------------,/)(1x,Contacts with symmetry related atoms are marked ,by '*',/,1x,followed by NSYM and number of ,translations of one unit cell ,/,1x,along x, y and z.,/)(1x,i5,1x,a,1x,a4,1x,a4,....,i5,1x,a,1x,a4,1x,a4,17x,f5.2)(1x,i5,1x,a,1x,a4,1x,a4,....,i5,1x,a,1x,a4,1x,a4,* ,4(1x,i2),3x,f5.2)(/,1x, The following hydrogen bonding atoms do not, have a pair,/,1x, (within the specified limits):,/)```  ALA ARG ASN ASP CYS GLN GLU GLY HIS ILE LEU LYS MET PHE PRO SER THR TRP TYR VAL ARNDCQEGHILKMFPSTWYV (// =================================/ SEQUENCE INFORMATION AND ANALYSIS/ =================================/)(1x,Failed to recognise residue ,a)(//,1x,Amino acid composition,//)(1x,i4,1x,a, residues)(/,1x,Total number of amino acid residues =,i4)(a)(1x,a)(1x,20(1x,a1))@$@rv}(1x,Chain ,i2)(1x,a),==UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a)@T` @T @T    abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ@T (a, line--- ,a)   `T0`T0PCRYST1SCALE TER ATOM HETATMANISOUEND (CRYST1,3f9.3,3f7.2,1x,a15)(2(SCALE,i1,4x,3f10.6,5x, 0.00000,/),SCALE,i1,4x,3f10.6,5x, 0.00000)@+`@@CRYST1SCALE TER ATOM HETATMANISOUEND 0123456789*'"T@U`B,U@*U`$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)`T ()()()()2()() (/,/,/,/,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)   T`Talphanumericnumeric quoted @T@@T`$@'" #!0123456789+-*/E.e  =, `T ( ,a)? U   U U U U  1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**)#@  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)pUPUdUdUdU dpUXPpUjPPE1E2E3A // 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 @zUpU P@+U@XpU`P@+UX@+UX@+U X@+U@X@+UX@+U@X@+UX@+UX(
)(i2,/,i2,/,i2)(i2,2(:,i2.2))abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ( In PGDEFN: Nsym = ,i6)UUU U U@U`UU UUUU $Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $@@`@( Inconsistency in Cell Dimensions - replacing old:,/, Old cell:,3x,6f10.5,/, New cell:,3x,6f10.5)LtXXD@@@  U"!#namelist inputrealloc failure,t`@ `@ `@ `@ 0123456789ABCDEF~6~P~j~~~~~~ :Tn
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