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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 ERROR: in WREMARK file has not been opened(80A1) ERROR: in XYZADVANCE file has not been openedCRYSSCALENDTERATOM (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 ERRWIN*** 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,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**ATOMHETAANISTER **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,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 starts_catread startwrite startNOYESZERONULLr+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%#.*fH>? ף<= #<?>@F A.B@@8L=BBL>?MbP??@z? _š?$@)Bd+** SYMMCHNIACCEWATIOCCWTITLSHELHBONEND ( *** This program reads a DISTANG log file listing distances,/, between atoms in well characterised chains and Frodo ,/, output H2os afer applying appropriate symmetry operations,,/, plus the input PDB file used for DISTANG ,/, and uses these to generate a new list of H2os in PDB format,/, with names which obey the following conventions ***,//, (Only one water shell can be handled in one pass.),///)( 1) A H2o atom within a set distance of a protein O or N is ,/, labelled nres Oij CHNID where , nres is the protein residue number and ,//, CHNID is the single character protein chain ID.)(/, Oij uses the number i (range 0-9) defined thus - ,/, 0 for N , 1 for O - 2 for OG OG1 - 3 for OD1 ND1 -,/, 4 for OD2 ND2 - 5 for OE OE1 NE1 - 6 for OE2 NE2 -,/, 7 for NZ - 8 for OH OH1 NH1 - 9 for OH2 NH2.,//, ( Extension for other atom types if requested: ,/, 0 for CA, 1 for CB- 2 for CG CG1 - 3 for CD1 -,/, 4 for CD2 CD3 - 5 for CE CE1 - 6 for CE2 CE3 -,/, 7 for CZ - 8 for CH CH1 - 9 for CH2 CH3.),/,///, and the number j (range 0-3) defined thus - ,/, 0 for 1st H2o per atom, 1 for 2nd , 2 for 3rd, 3 for 4th H2o, 2) A H2o atom within a set distance of first shell water is ,/, labelled nres Oij WATOUTID where , nres is the water residue number ,/, WATOUTID is the single character CHNID ,matched to the protein chain ID.,/, Oi is the same as the first shell water, and j = 4-6,//, For the third shell Oij is similar except j has range 7-9.)(//,/, There is no guarantee that the "j" number for one chain,/, will be the same as that for another.//, A H2o atom may be listed several times in the , output list,,/, once for each atom it is connected to.,//, The occupancy equals the input value for the closest contact ,/, with all other occupancies set to some token value, - (0.000 causes problems with other programs),//, Any H2o atom not bonded to protein is output as input.//, This list can then be sorted by the vax sort using the, following call,/, to give a list of H2os with residue numbers in same order, as the protein.//)( $SORT/KEY=(POS:21,SIZE:6)/key=(pos:16,size:1)/ - ,/, key=(pos:15,size:1) js:natwats2jnk.pdb natwats3.pdb )(2(a1,1x,i4,1x,a4,1x,a1,3x),f8.3,10x,a11,2x,f6.3)(5x,2(a1,1x,i4,1x,a4,1x,a1,3x),f8.3,10x,a11,2x,f6.3)( problem ires2 iatw ires1 iatc ,2i5,5x,2i5,i6,/, Line just read is:)(/, Problem - Crazy residue number or too many Hbonds - nhb =,i4,/, Line just read is:)(////, Total number of water contacts,i5, ( there may be doubling and non-hydrogen contacts included),20(/, Hydrogen bond contacts for chain ,i3,i6))(i2,3f3.0)( This position is a possible secondary hydrogen contact ,/, ATOM ,i5,2x,a1,2i1,1x,a4,a1,i4,4x,3f8.3,2f6.2,3i5)(//, *** Input H2o lines and total occupancy ***,i4,f8.3,/, *** Number of duplicate H2os ***,i5)(//, *** Output H2o lines and total occupancy ***,i4,f8.3)(//, *** Output H2o lines and occupancy for chain ***,2x,a1,i4,f8.3)(//, *** Output H2o lines and occupancy for nonbonded ***,i4,f8.3,///)( Number of bonds per H2O ,i3, Number of H2Os,i4, Average B,f10.3, Average H bond,f10.3) **+ +@+`+++++++jP,@,`,`,,Դj,``дj,|1, UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a)4 88488498))abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZH=d@I= (a, line--- ,a)88@>8`Ql`Ql8PCRYST1SCALE 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)@@k@@@@CRYST1SCALE TER ATOM HETATMANISOUEND 0123456789*'"X@AM`AB)ؚ()()()@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)8 `GG`G( ,a,: ,a)ԟ  aHaH$@'" #!0123456789+-*/E.e  =, d@L( ,a)?L@L88M@ M@@M@ M@ M  1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**)` R`ť R` R` R@R 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)MOP`d`d`ddMPM 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 @@MSSTM TP@TXM`TPTXTX8X@TXTXTXTXTX(
)p(i2,/,i2,/,i2)(i2,2(:,i2.2))abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ( In PGDEFN: Nsym = ,i6)(@[`[`[[[[8[[[8$Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $fffff( Inconsistency in Cell Dimensions - replacing old:,/, Old cell:,3x,6f10.5,/, New cell:,3x,6f10.5) Xl0lkkllĆH8ąh@Lffss`s`s )"!#namelist inputrealloc failurel@ {{zzzz`z@z zzyyyyz`y@y yyxxxx`x@x xxwwww`w0123456789ABCDEF#####
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