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OF REAL ATOMS :',I6)(/,' no. of symmetry related atoms in all bricks :',I6)(/' Max atoms in bin: ',I5)PARAMETER MAXBIN EXCEEDED Too many points: increase parameter MXPNTAREA: PARAMETER MXNNBR TOO SMALL(1X,A,A,I10,A)(1X,A,I3,A)SEARCHISOLATED: Bad IMODEpjx: ---------------------------------------------pjx: atom has surface pointspjx: binned in pjx: radius is pjx: in neighbouring brick pjx: there are atomspjx: examining atom pjx: neighbour pointspjx: and its radius is pjx: total radius is pjx: maximum square separation is pjx: distance^2 = pjx: neighbour already assigned to neighbouring surfacespjx: neighbouring surface is pjx: not already in current listIn s/r SEARCHISOLATED: number of partial surfaces exceeds MAXSURF () S/R SEARCHISOLATED: increase MAXSURFpjx: added surface as th neighbouring surfacepjx: this neighbour is not yet assignedpjx: new surface! assigned to surface pjx: joined to existing surface pjx: looking for lowest value neighbouring surfacepjx: initially this is pjx: comparing with th surface(pjx: reassigned this surface to pjx: all connected surfaces will be reassigned topjx: joining many surfaces already assigned to surface pjx: list of neighbouring surfaces: reassigned to was not reassignedpjx: finished initial sweep over atoms S/R SEARCHISOLATED: maximum no of surfaces () exceeded - increase parameter MAXSURFpjx: checking for consistency (surface ) is buried (npt = pjx: CHECK! there are atoms in surfacepjx: WARNING!!!! no atoms in atoms in all surfaces - there should be pjx: of which have no asapjx: done consistency checkS/R ADDATOMTYPE: too many user-defined atom typesOUTPUTREMARK Output from AREAIMOL: this is not a standard PDB fileREMARK Accessible area for each atom is in B-factor columnREMARK Area difference for each atom is in B-factor column------------------------------------------------------------tocContentsMessage 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 FREADONLY#!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: / /1920No argument expectedInteger argument expectedReal argument expectedIncorrect number of integer argumentsIncorrect number of real argumentsArgument expected after sub-keywordInteger sub-argument expectedReal sub-argument expectedCharacter sub-argument expectedCELLRESOLABILABOInvalid keywordInput error (see above) 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) 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 ***ANISOUCBINCHTMLCCP_PROGRAM_IDCCP_SUPPRESS_HTMLCCP_SUPPRESS_SUMMARY ERROR in s/r GETELAPSED calling ETIME(1X, A)()UGERR4.2.24.2 CCPDPN: illegal status : CCPDPN: illegal type: (Z8.8)(I5.5)Non standard logical name Too many logical namesundef/dev/nullNL:libprtbesdicCLIBDCLIBD: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 ...(' ERROR with label assignments ',A,' and ',A)(' Neither ',A,' nor ',A,' recognised')(' OR maybe ',A,' has been assigned twice ') Error this program has no PROGRAM LABELS **** Warning no argument given for LABIN ERROR Program label assigned twiceInput column assignment does not match program labels **** Error !!!! for LABIN **** **** NOT ENOUGH ARGUMENT PAIRS of type Prog_label = User_label Error this program has no OUPUT LABELS **** Warning no argument given for LABOUTFor This Program Default labels will be used if possibleOutput column assignment does not match program labels **** Error !!!! for LABOUT **** Not enough argument pairs of type Prog_label = User_label(A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file DataRD_KEY_SELECT: too many argumentsRD_KEY_SELECT: JTOK out of rangeMultiple ATOM/RESidue keywordsRESONSCAALL/ONS/CA: invalid specifiersALL/ONS/CA not allowed without RESidueOnly one of CA/ONS/ALL allowedCHAICHAIN only allowed after RESidueOnly one CHAIN allowed per lineChain name should be a single character Missing ATOM or RESIDUE keyword Already read a set of atom/residue limitsTOTO should be followed by a numberTO out of placeUnrecognised subkeywordAtom/residue limits unspecifiedCell a, b and c not given -- ignoredResolution missingCURWIN No symmetry data !!!Warning: symmetry already givenWarning: R switched to HHETAANISTER **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,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 USERLOGNAMECUNLINK: Can't unlinkCCPALC: can't allocate memoryCCPNUN: Can't find an unused unit(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callDATAPRINTERTERMCCP4_OPENUNKNOWNnl:UNFORMATTEDFORMATTEDSEQUENTIALDIRECTDELETEWORDSFORTRANLISTSCRATCHCCPOPN Logical name has no associated file name Open failed: File: Logical name: , Filename: ;(A,I4,A) ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****(A,I4) Illegal number in field Real number expected at end of line(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** **** Incorrect (0.0) CELL element in subroutine rbfro1?? ****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 ccp4callocBYTES(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 - 5Floating ExceptionIOT TrapQuit signalInterruptKilledTrace trapbad stringformat too complicated: unknown code in do_fio: %d %s do_fiofmtendfilestartintinwriterecendstartiosfelist output startwrite starts_catread startSTOP statement executed NOYESZERONULLgetenv_rewindr+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 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?A@ A@@?>@F753.8L==BB ף<B #<@@L>@MbP??@z?? _š?$@` FE0E`@KL ff?@:P@` @`(/, $TABLE:Analysis of closed surface no.,i3,:,/, $GRAPHS,/, :Total ASA as a function of probe radius:A:1,2:,/, :Number of buried atoms as function of probe radius:A:1,3:,/, :Number of clusters of buried and exposed atoms:A:1,4,5:,/, $$,/, Probe_Radius Total_ASA N_buried N_cluster N_cluster_buried,/, $$ $$ )`a(/,1x,===================== STARTING AREA CALCULATION, =====================)(/,1x,===================== STARTING AREA CALCULATION ,i1, =====================)(/,1x,===================== STARTING AREA CALCULATION ,i1, =====================)(/,1x,===================== STARTING AREA CALCULATION ,i1, =====================)@ccd`d  @`( atom type found and not recognised = ,/1x,a,1x,a)(// Read in ,i5, atoms from pdb file, of which there were:,/)(3x,i5, atoms of type ,a2, (number ,i2,))(/,i4, atom type was unidentified and will be treated as,/, having default radius 1.8A)( Use the ATOM keyword to explicitly define new atom, types,/)(/,i4, atom types were unidentified and will be treated,/, as having default radius 1.8A)(/, All atoms were identified,/)(/,i4, atoms were rejected as hydrogens,/)(/, One or more atoms had occupancy < 1.0 in, input file.,/)(i5, atoms with occupancy = 0 have been excluded.,/)(/,i5, atoms were rejected on the basis of residue ,type,/)(3x,i5, atoms in residue type ,a3)(/, No atoms were identified as belonging to the, EXCLUDED residues)(//,i5, atoms were rejected as being either WAT or HOH)`x@x@xx@ef`ffg`gggh@hhh i`ii(//,Attempting to remove extra (ie unduplicated) atoms,/,The following information will be used:/, Atom type, residue name and number, chain id)( Atomic coordinates)(/,Only atoms with matching attributes will be considered,/,in the comparison.,//,Matching may take a while - please wait ....)(/,No atoms were removed: area differences may be zero)(/,Finished sorting atoms: total number now = ,i8,//)k;l`lm@mUN C N OMG S PCLCOff?ff?33????33?ff?ff? (/ Discarding residue type ,a3)(/, DIFFMODE OFF: single area calculation)(/, DIFFMODE COMPARE: area differences between two sets of,/, coordinates,//, Accessible areas will be calculated for both sets of atoms,/, individually, and area differences will be calculated for,/, those atoms which are common to both sets.)(/, DIFFMODE CAVITY: search for possible cavities)(/ DIFFMODE WATER - difference between MODE HOH and MODE,/ HOHALL,/,/ Only residue types HOH and WAT will be considered,/,/ The accessible area will be calculated twice, first,/ treating waters as solvent and then as protein)(/ MODE ALL - accessible area will be calculated for all,/ residues (including waters),/ Waters will be treated as solvent,// **WARNING: Use this mode with care - the presence of waters,/ may lead to unrealistically inflated estimates,/ of the accessible area (see documentation))(/ MODE NOHOH - Residue types HOH and WAT will be ignored)(/ MODE HOH - Only residue types HOH and WAT will be considered,/ Waters will be treated as solvent)(/ MODE HOHALL - Only residue types HOH and WAT will be,/ considered,/ Waters will be treated as protein atoms)(/ DIFFMODE IMOL - differences due to intermolecular contacts,/ Separate accessible area calculations will be performed for,/ each set of symmetry operators./ The differences in accessible area will then be calculated)(/ SMODE OFF - symmetry-related atoms will not be generated)(/ SMODE IMOL - symmetry-related atoms will be generated from,/ symmetry operations)(/ TRANSlation mode NONE: lattice vector translations will not/ be applied during the generation of symmetry-related/ molecules)(/ TRANSlation mode 1: lattice vector translations will be/ applied during the generation of symmetry-related molecules/ for the first area calculation only)(/ TRANSlation mode 2: lattice vector translations will be/ applied during the generation of symmetry-related molecules/ for the second area calculation only)(/ TRANSlation mode BOTH: lattice vector translations will be/ applied during the generation of symmetry-related molecules/ for both the first and second area calculations)(/ TRANSlation mode ON: lattice vector translations will be/ applied during the generation of symmetry-related molecules)(/, Solvent/probe radius set to ,f6.2, A)(/, Number of points/area used in AREA calculation set to /,f6.2, per angstrom squared,/)(/ Areaimol recognises the following ,i4, atom types:,/ (* = user-defined atom/radius),// No. Name Atmic no. VdW rad. (A),/ ---------------------------------------)(5x,a1,i3,3x,a4,5x,i4,4x,f8.2)(/NB: One or more ATOM keywords had inconsistent,/arguments and so have been ignored,/)(//, The following residue types will be ignored in the area,/, calculations and will not be written to the output file:,//,(1x,15(a,2x)))nno p`p`qrss t u`uuv@wxux@yy`yzz {(//,11x,================================================,//,14x,***** ANALYSIS OF AREA DIFFERENCES *****,/,14x, ----------------------------)(// Atom-type Number Area1 Area2 N-diff Area-diff,/)(4x,a,5x,i6,2f9.1,1x,i6,f9.1)(/ Totals ,i6,2f9.1,1x,i6,f9.1,/) ~~~ (//, ANALYSIS OF ACCESSIBLE AREAS BY RESIDUE,/, ---------------------------------------,//)(6(5x,a,1x,a,2x,f8.2))(/ Total area of chain ,a,: ,f10.1,/)(/ Total area difference of chain ,a,: ,f10.1,/)( -------------------------------------------,//)(6(5x,a,1x,a,2x,f8.2))( TOTAL AREA: ,f10.1,/)( TOTAL AREA DIFFERENCE: ,f10.1,/)@@``+`(//, ANALYSIS OF CONTACT AREAS BY RESIDUE,/, ------------------------------------,//)(6(5x,a,1x,a,2x,f8.2))(/ Total contact area of chain ,a,: ,f10.1,/)(/ Total contact area difference of chain ,a,: ,f10.1,/)( -------------------------------------------,//)(6(5x,a,1x,a,2x,f8.2))( TOTAL CONTACT AREA: ,f10.1,/)( TOTAL CONTACT AREA DIFFERENCE: ,f10.1,/) `ԃ `@of zero less than 5 AngSq less than 10 AngSqmore than 10 AngSq(4(5x,a,1x,a,2x,f8.2))(/ Total area of chain ,a,: ,f10.1,//)(/ Total area difference of chain ,a,: ,f10.1,//)(/ TOTAL AREA: ,f10.1,/)(/1x,Waters sorted by area,/1x,---------------------,/,/1x,Accessible area 0 .LT. 5 .LT. 10, .GT. 10,/1x,Number of waters,4i10,/)(/ TOTAL AREA DIFFERENCE: ,f10.1)(/1x,Waters sorted by area differences,/1x,---------------------------------,/,/1x,Accessible area differences 0 .LT. 5 .LT.,10 .GT. 10,/1x,Number of waters ,4i10,/)(/1x,Waters with accessible area ,a,/(1x,12a))(/1x,Waters with accessible area differences ,a,/(1x,12a))@@v@@ `@( ERROR: Dimension of NET too small in program. Need: ,/,i10, Currently: ,i10)@( *** NSYM = ,i3, MAXIMUM ALLOWED IS 12)(/, SYMMETRY MATRICES FROM SYMMETRY KEYWORD(S),/)( There are no non-identity symmetry operations,/ This is equivalent to using P1 symmetry,/)(1x,Fractional matrix ,i2,/,4(1x,3f9.3,4x,f9.3,/))(/,Final orthogonal matrices derived using matrix multiplication:,//, [Orth.Symm.] = [Orth.Scale]*[Frac.Symm.]*[Frac.Scale],/)(1x,Orthogonal matrix ,i2,/,4(1x,3f9.3,4x,f9.3,/))@(//1x,WARNING: there are ,i6, atoms in a, bin of width ,f6.1, A/1x,Currently a maximum of ,i6, is allowed in each bin,//1x,Check whether this number is reasonable - there, maybe an error,/1x,in your input symmetry matrices.,//1x,Otherwise, reset the MAXBIN parameter to ,i6, and recompile.,/1x)(/,* Atom type ,i2,: with PNTDEN = ,f8.2,/, requires (approx.) ,i8, points,/, but only has MXPNT = ,i8, available,/)(// ** More than ,i4, neigbours for atom,i5, type,i4, radius,f6.3, - redimension ,parameter MXNNBR in s/r AREA)(/1x,i6, ATOMS WRITTEN TO OUTPUT BROOKHAVEN FILE,/)EM(/,,a,)(/,,a,)(a)(/,/,a,/,a,/)(/,a,/) `( )@(,a,)(,a,)(a)(
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    )(
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  • ,a,)(a)  environ.def default.def (a)@R @@R@@@R@abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ(Invalid sub-keyword in position ,i2)~(CRYST1,3f9.3,3f7.2,1x,a15)(2(SCALE,i1,4x,3f10.6,5x, 0.00000,/),SCALE,i1,4x,3f10.6,5x, 0.00000)HH@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)CRYST1SCALE TER ATOM HETATMANISOUEND 0123456789*'"D`BL*$ (/,/,/,/,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.,/,/)()()4( Times: User: ,f9.1,s System: ,f6.1,s Elapsed:,i5,:,i2.2)@( ,a,: ,a)4 UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU `  @  ` (a, line--- ,a)@@#@@þ@þ  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)oP˾d˾d˾d˾dP*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 )))*P` *X@*P``*X``*X`@X` *X`X`*X`*X`*X(
    )(i2,/,i2,/,i2)(i2,2(:,i2.2))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)1@abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ( ,a)$@'" #!0123456789+-*/E.e   =,                @ 4@4? 5%@5@@`5%5%5%5%5
	1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**)@:@:@ò:@::( Inconsistency in Cell Dimensions - replacing old:,/, Old cell:,3x,6f10.5,/, New cell:,3x,6f10.5)@$Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $@;@;`;@;;( In PGDEFN: Nsym = ,i6)<DEE E@E`E@EEE@  4 \   9<:,=8;\9 FGFOOP Q;;SSSS "!#namelist inputrealloc failure xwpk[ZZZZ`Z@Z ZZYYYY`YY@Y YYXXXX`X@X XXWWWW`W@W0123456789ABCDEF8Rl"<Vp&@Zt*D^x.Hb|2Lf6P @P෿й`xMLPH TXdܬxtؼ\hl|p `` FHOĶ̶E<dCDfxdCydCdC<``DCDCDCDCDCDCDCDCDCDDDDDDDDDDD#DD%DD8DDADDODD[DD`DDeDDqDDwDDzDDDDDDDDDDDDD%$C9Ep@@@@@@CD$DD&DD)DD+DD,D-$&DI'QDRDS$,T -b .p / 0 n o&u`&z`&dD'
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