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Using non-default values of probe, trim or weight(/,x,a)(/,a,a3,a,a4,2(a,a1),a,a4,/)Selected atoms:--------------- Warning: multiple conformations detected: * Residue Atom Altcode Chain Resno Multiple conformations not permitted in interface atoms - these must be removed manually from the PDB file Multiple conformations in s/r WRITEPDB*(a,/,a,/,a) Setting up atoms for surfacing: Potential interface atoms Blocked atoms Atoms in Molecule 1 Atoms in Molecule 2 Output diagnostics from Connolly subroutine MDS: Surfacing complete.problems in dot flavourproblem with molecule number - Number of surface points in file exceeds MAXDOTS Increase parameter MAXDOTS and recompile Subroutine sc: ndots exceeds MAXDOTSStatistics of surface point partitioning: Number of dots read = Number of dots read for molecule 1 = Number of dots read for molecule 2 = Number of dots buried for molecule 1 = Number of dots accessible for molecule 1 = Number of dots buried for molecule 2 = Number of dots accessible for molecule 2 = Removing peripheral band: Note: the value of Sc may become meaningless if the buried area is small, and it will not be a good measure for small crystal contacts.Normal termination SC: Error in reading dot filemds: too many atomsSCDOTSinsertion sort failsimaginary farimaginary containnon-positive framelow probe overflownear low overflow No atoms found in interface.mds: coincident atomsmds: neighbor overflowmds: probe overflowmds: invalid atom attention number in putpntzero vec in normaltoo many subdivisions(/,x,a,i2,a,/)(/,x,a,a8,/,x,a,/)(a,i3,2x,a,1x,a)potentialcurvaturedistancegpropertyg2propertyvertexcolorTesting GRASP file for compatibility...Problems reading Grasp file Maybe it was created on a different system? Aborting merge with Grasp surfaceGrasp file okay...proceedingUNKNOWN------------------------------------format=1format=2Unknown format for GRASP input fileKeywords=Properties=Decoding property list...., PropertyisUpdated property list is:Number of vertices= Number of triangles=Size of grid= Number of vertices exceeds MAXVERT Increase parameter MAXVERT and recompile Subroutine merge_with_grasp: nvert exceeds MAXVERT Number of triangles exceeds MAXVERT/3 Subroutine merge_with_grasp: ntri*3 exceeds MAXVERTMidpointvertices readaccessibles readnormals readtriangles read...format=2triangles read...format=1Reading Writing Writing gproperty with S values There appear to be additional lines in the GRASP file Continuing anyway...read error in s/r read_real_lineeof error in s/r read_real_line CCPDPN: illegal status : CCPDPN: illegal type: Message number 00000000Last system error message:: WARNING: $TEXT:Warning: $$ comment $$ $$('CCP4 software suite: library version ', A)(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(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: (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 ***ANISOUCCPNUN: Can't find an unused unit(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callDATAPRINTERTERMCCP4_OPENNL: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)()UGERR4.2.24.2CBINCHTMLCCP_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 ...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: 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,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 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**(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_fiofmtdo_usdo_udstartiosferecendsueread startstartwrite startlist output startrewindSTOP statement executed s_catNOYESZERONULLendfilestartintinwritegetenv_r+wwmalloc failureopenfort.%ldno spacesdfubad 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 ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789_namelist readSkipping namelist "%s": seeking namelist "%s". %.9Gunknown type in lio0123456789ABCDEFrd_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 namelist output start%#.*E%+.2d+00%#.*f?HBwB ף<@?>p}?>@ A=@F8L=BBB #<@@L>?? _MbP?@z??$@`m@=<P< ( Sc (Version 2.0): A program for determing Shape ,Complementarity,//, Copyright Michael Lawrence, Biomolecular Research ,Institute,/, 343 Royal Parade Parkville Victoria ,Australia,//, This program is designed to compute ,Sc between two molecules.,/, It also allows the ,normal products to be "merged" into grasp surface,/, files for display in grasp.,/)`@( Number of radii read from sc_radii file:,i5) B(/, Number of atoms read from PDB file: ,i7)@B(/, Molecule,i2)( Number of atoms selected in chain ,a1, = ,i6)( Number of atoms selected in zone , , = ,i6)( Atom ,a1, ,a4, ,a4, included)( Include atom ,a1, ,a3, ,a3, not found)( Atom ,a1, ,a4, ,a4, excluded)( Exclude atom ,a1, ,a3, ,a3, not found)CCC D`DDD (1x, Number of atoms for first molecule ,i6)(1x, Number of atoms for second molecule ,i6) J`J(1x, Total number of atoms ,i6)( GRASP surface property update:,/)`K K( Number of points left for molecule,i2, after trim is,i6/ Total area left after trim for this molecule is,f9.2, Angstrom^2.,/)`N(/,$TABLE : Distance between surfaces D(,i1,->,i1,) :,/,$GRAPHS :Area:N:1,3::Cumul_Area:N:1,4::Percentage:N:1,5:,:Cumul_Percentage:N:1,6:$$,/, From To Area Cumulative_Area Perentage , Cumulative_Percentage $$ $$,/)(f5.2, ,f5.2,t14,f7.1,t23,f10.1,t41,f7.1,t59,f7.1)($$)(/ Mean separation: surface ,i1, to surface ,i1, = ,f6.3, Angstroms,/, Median separation: surface ,i1, to surface ,i1, = ,f6.3, Angstroms)(//$TABLE : Surface complementarity S(,i1,->,i1,) :,/,$GRAPHS :S(,i1,->,i1,):N:1,3: :Percentage:N:1,4: $$,/, From To Number Percentage , $$ $$,/)(f6.2, ,f6.2,t17,i7,t32,f5.1)($$)(/ Mean normal product:, surface ,i1, to surface ,i1, = ,f6.3/ Median normal product:, surface ,i1, to surface ,i1, = ,f6.3)OP6P@PPQQQ(1x, Number of surface points: ,/, Convex ,i8,/ Toroidal ,i8,/ Concave ,i8,/ Total ,i8,/) S( Header information from grasp file,i2)( Successful merge of grasp file,i2)T acPT(//, Summary of results: ,/,________________________________________________________,/ D(A->B) D(B->A) D(A->B)+D(B->A)/2 ,/, Mean ,1f8.3, ,1f8.3, ,1f8.3,/, Median ,1f8.3, ,1f8.3, ,1f8.3,//, S(A->B) S(B->A) S(A->B)+S(B->A)/2,/, Mean ,1f8.3, ,1f8.3, ,1f8.3,/, Median ,1f8.3, ,1f8.3, ,1f8.3,/,/, Shape complementarity statistic Sc = ,1f8.3,/________________________________________________________,/)@YUNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a)W@WW  ^ ^$@'" #!0123456789+-*/E.e  =, W (a, line--- ,a)@@WT_@WT_PCRYST1SCALE TER ATOM HETATMANISOUEND (CRYST1,3f9.3,3f7.2,1x,a15)(2(SCALE,i1,4x,3f10.6,5x, 0.00000,/),SCALE,i1,4x,3f10.6,5x, 0.00000)k``CRYST1SCALE TER ATOM HETATMANISOUEND 0123456789*'"WxBLy*x$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) bb W`cabcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ()d()0d()()dd()()e"e (/,/,/,/,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.,/,/)e( Times: User: ,f9.1,s System: ,f6.1,s Elapsed:,i5,:,i2.2)`h``( ,a,: ,a)i  WW( ,a)lll$Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $@ @ ` @  UNKNOWN SCRATCH OLD NEW READONLY WW HHELIBE B C N O FNENAMGALSI P SCLAR KCASCTI VCRMNFECONICUZNGAGEASSEBRKRRBSR YZRNBMOTCRURHPDAGCDINSNSBTE IXECSBALACEPRNDPMSMEUGDTBDYHOERTMYBLUHFTA WREOSIRPTAUHGTLPBBIPOATRNFRRAACTHPA UNPPUAMCMBKCFESFM DAN0H1H2H3H4H5H6H7H8H9HHH*H'H"H A (6x,i5,11x,i4)( *AMBIGUOUS ATOMIC FORMFACTOR ,a4, IN ,a4,1x,a4, ASSIGNED AS ,a2, *)( *UNKNOWN ATOMIC FORMFACTOR ,a4, IN ,a4,1x,a4,*)(30x,3f8.3,2f6.2)(28x,6i7)xoPW odW odW odWodxoPxoPPE1E2E3A // XO, C* // ZO (STANDARD PDB) B // XO, A* // ZO C // XO, B* // ZO HEX A+B // XO, C* // ZO A* // XO, C // ZO (ROLLETT) A // XO, B* // YO x @`xPWXxPWXWXWXWXWXW XW@XW@X(
)0s(i2,/,i2,/,i2)(i2,2(:,i2.2))abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ?`,X,X,X,X,X
	1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**) u`u" uu" uu" uu""( In PGDEFN: Nsym = ,i6)pXwpX@#pX`#pX`#pX#pX#pX#pXpX#pX#pX#pX( Inconsistency in Cell Dimensions - replacing old:,/, Old cell:,3x,6f10.5,/, New cell:,3x,6f10.5)`xxP($l@x@<((),'*H(		 3 333X"!#namelist inputrealloc failure[KK>@: ::9999`9@9 99888 98`8@8 887777`7@7 776666namelist read start namelist read0123456789ABCDEF5Oi9Sm	#=Wq
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