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Fatal error HKLCELLIN: Observed Cell read from HKLPCK0: Symmetry - primitive operators:Symmetry: Centring operator: > s/r chesh < no selected basis > s/r chesh < wrong basis > s/r choler < wrong indices > s/r choler < non-positive matrix. x: > s/r CLMMs < incoherent harmonic coefficients > s/r CLMMs < mismatch. it, ndimt:(A,6F10.3)(A4,1X,A4,A1,A4,A4)(I4)REMARK - BOX = > s/r corin < max. nb. of atoms exceeded > s/r corin < form factor not available: > s/r datamf < incompatible cells > s/r dimcs < insufficient memory for cartax > s/r dimfs < incompatible resolution. > s/r dimfs < insufficient memory for stfndo > s/r dimms < insufficient memory for mapndo > s/r dimms < incompatible resolution. dmin, rmin: > s/r dimrs < incoherent harmonic coefficients > s/r dimrs < impossible l-limits > s/r dimrs < different nb. of pixels: > s/r dimrs < insufficient memory for angulo. mr, md: > s/r dimrs < insufficient memory for rotats MI or MR too small Set: Required: Reset ROTFUN dimension Failure in s/r DIMSS MI,MR,MC, or MD too small > s/r dirahx < insufficient memory. smallest mr: > s/r diraxh < insufficient memory. smallest mr: > s/r dlmms < domain of beta is (0-180) > s/r dlmms < mismatch. it, ndimt:Fatal error in routine elmns of ROTFUN > s/r fillin < mismatch. it, ndimt:(/' Memory allocation (logical name, elements):')(1X, A, 3X, I10)(A8,A)(A,I4,3F8.2,3F8.4,2F5.1)(A5,I1)(E15.5,4F10.3)(/,A,/,A,A)(A,I4,3F8.2,3F8.4,3F5.1,I4)HKLPCK0OLD FITNDO: Observed Cell read from HKLPCK0: Observed Cell read from HKLPCK0:h FITING: PARAMETERS OF FIT B-FACTOR : ANGLE ALFA : ANGLE BETA : ANGLE GAMA : TRANSLATION X: TRANSLATION Y: TRANSLATION Z:INITIAL POSITIONS Input posn:TABLEREADONLY ITERATION:, FUNCTION: ANGLES (DEGREES): DISPLACEMENTS (FRACC): NORMA DEL GRADIENTE: Scale, B-Fact, Correlation Coefficient, R-FactFINAL POSITIONS Fitting solutions TABLE Alpha Beta Gamma Tx Ty Tz Corr_F Rfac Corr_I Pkcount SOLUTIONF Change FITING_NR, FITING_MEQ > s/r fitndo < nb. molecules greater than 100:Change FITING_NR, FITING_MT(//,a,/,a,f6.3,a,/,a,//)Map of the Rotation function from amore ************************************************************* ********** NB - Angular step on Alpha and Gamma reset to ********* > s/r fuori < step mismatch:(/,12x,a,/)H K L IndexReset ROTING_MI, ROTING_MCTotal of items written to TEMP2DUSCRATCHFFTHKLSCR(//,I4,A) ATOMS HAVE Bfactor reset from 0.0 to 20.0(A,I4,35(/,3i4,f10.4)) in lecfoq > s/r lecfoq < m > nd:Reset dimension TRAING_NR or FITING_NR > s/r lecfor < wrong format of input file > s/r lecfor < no reflection selected In LECTAB H,K,L Limits for array: Resolution Limit for Interpolation: Dimension of array: > s/r lectab < resolution mistmach:(6f8.3,4i5,f8.4)(3i5,E18.8,F10.3)KEEP(//,A,/,A)(/A,/,A,I3,A,/,A)(/A15,3F9.5,A16,F9.2)(A10,I2,A3,3F9.5,A11,I2,A3,F9.2)(A15,3F9.5,A16,F9.2)(//)(A,I5,6F9.2,2F5.1) **************************************************** MR2IC - converting solutions to apply to original model MRNDO: Observed Cell read from HKLPCK0: Observed Cell:No Euler Angles to solve++++++++++++++++++++++++++++++++++++++++ SOLUTION(S) WITH FRAGMENT(S): XOUT(MOD=) = * XIN(MOD=) + SOLUTION_SHIFT > s/r multes < reflection out of order(A7,I1,A1)(A7,I2)(A,I3,3F8.2,3F8.4,3F7.1,I4,2x,F7.1) SOLUT_ > s/r pac3 < maximal indices exceeded: > s/r pac4 < maximal indices exceeded:(a,8i5,a)(3F10.4,E15.5,I5) in peakpk nang,nfast,nmed,npeak,optMAPOUTMap misalingment in PEAKPK error in map input Out of space in pikndo: reset ROTING_MR or TRAING_MRReset ROTING_MR or TRAING_MR(/A/)WARNING: PKFITP: singular matrixPKSETM: singular matrix(I10,3E15.5)Map of the Translation function from amore(A,I3,A,I3)(a)(A,I4,A)(///,A,3i5,/,A,I8)(//,A,2F8.3)(///,a,/,a,/a)(A,F12.5,1X,F12.5)(A,i3,A)(a,2f8.3)(a,///)(//,A,i3,A,i2,a)(a,6f8.3)(//,A,i3,A)(a,i3)(a,f8.3,f12.1)(2(/a,f10.3))(///,A)(///,A,I3)(/,A,2I5)(/,A,F8.3)(/,A,6(/,I4,3F8.3))(/,A,F8.3,A)(/,A)(/,a,i8)(a,I8)(//,2A)(2(i4,5x),1X,8F8.3)(a,f12.1)(a,i4,a,i4)(a,3(/,5x,i3,2f10.2))(A,3(I6,I4))PT ENDSORTRESOMODEInvalid keyword: LABITABFNORONOTRNOSHSFOUHKLONOTA *** Model number () not between 1 and Bad model numberBADDBREPBad keyword: SAMPSCALDMINTMINSHANROTFGENECELLCLMNELMNCRYSORTH **ORTHOGONALISATION cannot be set for MODELS - default to 1**SPHE Inconsistent resolution limits for CLMNs in ROTFUNSHARFLIMInvalid keyword:ROTACROSSELFEither ROTATE CROSS or ROTATE SELF please!!BESLSTEPBMAXLOCKNSR Too many Locked rotation functions requested - reset MSR1R** **** Not enough Euler angle sets given for locked rotations **** Locked rotation problemPKLIDELTNPICTRAFFITF CB CO C-OCOPTFHLH-LHL CCC-CCC NMOLITERCONV SOLUFIXToo many FIXed solutionsWrong number of FIXed solutionsToo many solutions Too many solution REFSBFBEAGXYZSHIFCOM EULEInvalid keywordHKLM **** Maximal H K L Reset to: ****Symmetry limit(2*NSYMP+1):TITLVERBOFFSYMMSymmetry limit(2*NSYMP+1) must be =< NM - reset with HKLM Inconsistent resolution limits for GENERATE and CLMN Resetting resolution limits to: Resetting inconsistent resln limits for GENERATE and CLMN ********************************************** ***** SORT FUNCTION REQUESTED -INPUT HKLs***** Resolution limits are: ****************************************** ***** HKLIN used to generate a TABLE ***** ************************************************* ***** TABLING FUNCTION GENERATED FROM MODEL ***** Coordinates output after modification Model tabulated: Model rotated. Model moved to have centre of mass at origin. Model fixed - useful for rigid body fitting with FITFUN. Box scale is: Shannon factor is: Addition to B factors: B factors reset to: Resolution limit is: *********************************** *************************************** ***** ROTATION FUNCTION REQUESTED ***** Generate MODEL in part(s) Model cell is: CLMN requested for CRYSTAL Orthogonalisation code is: CLMN requested for Model F limits are: Sharpening factor is: Sphere limits is: Sphere volume is: Self ROTATION Cross ROTATION To model: Bessel limits are: Angular step is: LOCKed rotations: Peaks greater than * maximum peak height listed. Number of peaks: ***** TRANSLATION FUNCTION REQUESTED ***** ***** RIGID BODY FITTING FUNCTION REQUESTED ***** CEntred Overlap function Phased translation function without external phases Phased translation function with external phases Harada Lifchitz translation function Correlation Coeffiecient ( slow but effective) Numbers of molecules to find Extension Resolution limit is: Number of iterations is: Convergence limit is: Number of rotation peaks to check: Crystal Information Solution Model_no ALPHA BETA GAMMA TX TY TZ CorrF RFac Refine B factor Refine ALPHA Refine BETA Refine GAMMA Refine TX Refine TY Refine TZ HKLIN Program Label FP was not assigned Neither Program Label FC/PHIC or A/B were assignedYou MUST assign FP Asymmetric crystal volume: Integration volume greater than this. NSYMP: -- NM (set on HKLM):Symmetry limit(2*NSYMP+1) must be =< NM - reset HKLM You MUST assign EITHER FC and PHIC OR A and B Range of H K L H indices must begin at H=-1 HKL limits are:(I5,3F10.3,3F10.6) POSITIONAL PARAMETERSReset ROTING_NR, ROTING_MT(3F10.3) Euler Representation: Alpha,Beta,Gamma Only ALPHA+GAMMA is independent Only ALPHA-GAMMA is independent(A,3(/,3F10.3))(A,3F10.3,3E15.5,F10.6)(A,3E15.5,F10.6) Rotation Matrix Polar angles Chi Omega Phi Versor and Norm??(A,3F10.3) EULER MATRIX: ALPHA,BETA,GAMMA: TEMP1TEMP2(//,A,I3)(A6,I1)(a,i10,/,a,/,a,4i10,/,a,3i5)(A,3F10.3,3F9.3)(A4,I1)(a,/,2(/a,3i4,a,3i4),/a,i4,a,i4)(//,a,/a,/,a,/,a,f12.1,a,f12.1,/,a,/,a)(//,a,/,a,/,a,/,a,/,a)(A7)(A6)(A6,A/17X,2A)(//,A8,A/,10X,2A)(A,3F8.2,2x,3F8.2,3x,3F7.3,F6.1)(A,I4,3F8.2,3F8.4,4F5.1,I4) GENERATING HKLPCK FOR MODELHKLPCKNEW Maximum number of reflections < Calculated as: MIN(MI-ND,MC-MT) mi,nd,mc,mt mt = (HMAX+2)*(2*KMAX+1)*(2*LMAX+1) - hmax,kmax,lmaxModel cell not set: Input TABLE cell used: Calculating CLMN FOR CRYSTAL Calculating CLMN FOR MODELUNKNOWN ** Warning - Resetting Orthogonalistion code to standard ** *** - your HKLM are being reset *** Input HM KM LM Previous HM KM LM Input NH NK NL Previous NH NK NL Input NM Previous NM **************************************************** **** PROBLEM? - SPHERE VOLUME > ASYMM_UNIT_VOL *** SPHERE VOLUME ASYMM_UNIT_VOLRadius: Cell: **** Sphere Radius > 0.5*CELL EDGE - Take CARE **Sphere radius > cell edgeCLMN0TEMPITABLE1 SELF: ALPHA BETA GAMMA Omega Phi Kappa DC_X DC_Y DC_Z CC_P CROSS: ITAB ALPHA BETA GAMMA TX TY TZ CC_F RF_F CC_I CC_P Icp SOLUTIONRS SOLUTIONRC Fatal error in s/r ROTNDO > s/r sbes1d < wrong l-order: > s/r sbes3d < wrong l-order:(E15.5,3F10.3,I10) scale, corr-amplitudes, r-factor, corr-intensities sol_nb. CALCULATED SCALE AND B-FACTOR: CORRELATION COEFFICIENT AND R-FACTOR:(A,i12,/,A,I12) **ERROR - MC needs to be reset to this:*** Current value is: Fatal Error(2a,F10.4)(a,/,a,7I5,/,a,7i5) Maximum data resolution allowing for packing TRANSLATIOn fn could be Setpak: max resn in As allowed with 32 bit arithmetic= Current "cell" = Symmetry counter set to 2NSMP + 1: = Maximum required H K L Maximum required Grid Need to reset H K L NM limits hm km lm nh nk nl nm hmm kmm lmm nhh nkk nll nmm(6F8.2)(2I5)(10(/(3(/,3i5,f12.3))))(4(/,3f8.3))(7i6)(F5.1,A2,F5.1,2I7,2F9.2) Resolution Obs Exp % Cumul% -Reset SORTING_NR > s/r sorndo < wrong packing. change setpakSORTING_NRXYZINXYZOUTOUTPUTP 1HKLOUTF Rotate model to smallest box and move to origin Move model coordinates to origin Do not move model coordinates at all Reset TABLING_MRFailure in XYZIN or XYZOUT open TABMOD: H,K,L limits for array: Resolution Limit: Resolution Limit for interpolation: Dimension of Array: > s/r tabmod < m > nd: > s/r tabmod < h k l out of box:Reset TABLING_NR > s/r tclmn < incoherent harmonic coefficients. > s/r tclmn < mismatch. it, ndim: > s/r tdlmm < mismatch. it, ndim: > s/r telmn < incoherent harmonic coefficients. > s/r telmn < mismatch. it, ndim: Fatal error in s/r TLLIM > s/r trafo < wrong packing > s/r trafo < no reflection selected > s/r trafp < wrong packing > s/r trafp < no reflection selected(///,a,/,a,/,a,//,a,f6.1,a,f6.1,///)(a8,72a1)(A,I5,3F10.3,3F10.6,2F5.1)(a,/,2I3,11f8.2)(/a24)(/a16)(//a,f5.2)(A,I1,I3,3F8.2,3F8.4,3F5.1,I4,F7.1) Unphased translation search meaningless for one molecule in P1 TRANDO: Observed Cell read from HKLPCK0: ******************** PROBLEM ************************ ** TMIN ( resolution of translation function"map") ** ********* Should equal data_resolution / 2 ********* ****** Here TMIN = Resolution = ******************************************** Amore has problems defining Cheshire cells for non primitive spacegroups. It is correct for NMOL = 1 in C_centred cells It is an overestimate for NMOL = 1 in rhombehedral cells There will be 2 or 3 identical solutions For NMOL > 1 it will search the whole unit cell instead of a fraction of itpgwttraing: c*********************************************Solution Input position: isol,imol,pfTEMPJ correlation-coefficientrMAPTMP1MAPTMP2MAPTMP3 harada-lifchitz centred-overlap Single body-phased-translation: Many body-phased-translation: Phased-translation using external phases Spacegroup P1: Correlations all equal - Only Phased translation peak height significant Translation solutions sorted by correlation coefficients Tx Ty Tz Corr_F Rfac Corr_I Pkcount Dmin SOLUTIONTFReset TRAING_MRT,TRAING_MTReset TRAING_MRT - etc Split list of solutions into smaller blocksReset TRAING_MT - etcReset TRAING_MR - etc Wrong Option - try : CC CO HL PT or PTF > s/r zeroa < equal signs for regula falsi(a,i4,2x,a,2x,10f8.3) H C N O S No structure factor found Form factor Too many formfactors needed - limit is 100MAPOUT Error in MAPTMP1 Error in MAPTMP2 Error in MAPTMP3 Fatal error in s/r REFFC Fatal error in s/r REFFT Fatal error in s/r TRAFC Fatal error in s/r TRAFP1 Fatal error in s/r TRAFP2 Fatal error in s/r TRAFP3 Fatal error in s/r TRAFT Fatal error in s/r TSHIFTCCPALC: bad number of argumentsIRDCBCCPALC: bad TYPE: CCPALC: length <=0(/' Memory allocation (logical name, type, elements):')(3X, A, 1X, A, 3X, I10) CCPDPN: illegal status : CCPDPN: illegal type: (BN,I80) Logical name should represent an integer and is: 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(A,I4) Illegal number in field Real number expected at end of line(' ERROR with label assignments ',A,' and ',A)(' Neither ',A,' nor ',A,' recognised')(' OR maybe ',A,' has been assigned twice ')ERRWIN 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(A,I3,A,1X,I1,1X,A)(10A)(15I5)From LRASSN : Index is out of range (allowed 1..)From LRASSN : User input label does not match any file labelFrom LRASSN : Program Label was not assigned* Input Program Labels :CURWIN* Input File Labels :* Lookup Table : the number indicates the input column no.* Array element n corresponds to the nth program labelFrom LRASSN : Column type for program label does not match - file label is Error in label assignmentsFrom LRCELL : IndexFrom LRINFO : IndexMTZ:V1.1 (A,A,I3,A)(A,I3)(A,I6)(A,A)(A,I4,A,A,A,A,A)(A,I4,A,I4)(A,I4,A,A,I4,A)(A,I3,A,A,I3,A)(A,I4,A,I4,A)(I3)From LROPEN : IndexFrom LROPEN : Wrong index in call, files already open for read AND write on index pretty seriousFrom LROPEN : Wrong index in call, file already open for read on index all header info will be lost write on index output header may be corruptedRO WARNING: no architecture information in file -- assuming native. ? From LROPEN : Error reading 1st record of MTZ fileMTZ From LROPEN : File is not an MTZ fileHEADER INFORMATION FROM INPUT MTZ FILE ON INDEXVERSMTZ:V1.1 MTZ version of file incompatible with this version of the softwareMTZ file, Version Stamp NCOL From LROPEN : too many batches in file, maximum isSYMIFrom LROPEN : Unrecognised Lattice type in header, set to PFrom LROPEN : An error occured reading symmetry from header, No symmetry information storedVALMCOLUFrom LROPEN : Column Label has unrecognised type () - set to RNDIFPROJDATADCELDWAVBATCFrom LROPEN : Batch information in MTZ header inconsistentFrom LROPEN : Illegal keyword in MTZ header - line ignoredFrom LROPEN : Header indicates columns, but minimum allowed columns in MTZ file is columns, but there were column labels in header datasets, but PROJECT records in header symmetry ops, but ops were present in header batches, but serial numbers presentMTZHISTMTZBATSMTZENDOFHEADERSFrom LROPEN : Unrecognised line in MTZ file header - file may be corrupt, continuing ...From LROPEN : MTZ header indicates that file is standard MTZ but there are batch headers present - ignoring them Changing "rhombhedral" to "hexagonal" Changing "hexagonal" to "rhombhedral"(2A,3I4,2A,F10.6)From LRREFF : IndexFrom LRREFF : There is no file open for read on indexFrom LRREFF : Error reading file - only words transferred, wantedFrom LRREFF : S value outside range from header, reflection S =Corrupt MTZ file?From LRREFM: IndexFrom LRREFM : There is no file open for read on indexFrom LRRSOL : IndexFrom LRSYMI : IndexFrom LRSYMM : Index**MAP FILE HANDLING ERROR** logical name (A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file Data(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 - 5PG23M3BARm3bar4324BAR3MM3BARMm3barm4224/MMM4MM4BAR2M4BARM24/mmm321323M13BARM13BARM3M3barm6226MM6BAR2M6BARM26/MMM6/mmm31231M3BAR1M3bar1m222MMMMM22MMM2Mmmm2C2M2/M2/m11BAR-133BAR-344/M4BAR4/m66/M6BARPGNLAU: point group name not recognised. **** Incorrect (0.0) CELL element in subroutine rbfro1?? ****Resolution missing No symmetry data !!!Warning: symmetry already givenWarning: R switched to HError opening ATOMSF fileATOMSFError opening library fileError reading library file No match for full atom ID - subtract one character No match for atom ID 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 openedTERATOM (I5) 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 ***ANISOU ERROR: in XYZREWD file has not been opened WARNING: you are rewinding an output file!!CUNLINK: Can't unlinkCCPALC: can't allocate memoryCCPNUN: Can't find an unused unit(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callPRINTERTERMCCP4_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 *** Warning*** Error*** Program Terminated *** Unrecognised errorProgram continuing ...(I8,1X,A,' / ',A)(9X,A)(9X,6F10.4)(9X,F10.5)(A,I7)(A,F18.2,A)(200I4)(A,1X,A,2X,2I19,1X,I8)(A,1X,A,2X,2I19)(A,1X,A,2X,2F19.4,1X,I8)(A,1X,A,2X,2F19.4)(6F10.4)(2F12.5,6X,A,F9.3,A,F9.3,A)(5I6)(A,I4,6X,A)(A,A,A,I5,A)From LHPRT : Index* Title:* Number of Datasets =* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:* Number of Columns =* Number of Reflections =* Missing value set to NaN in input mtz file* Missing value set to in input mtz file* Missing value set to NaN in output mtz file in output mtz file* Number of Batches =* Column Labels :* Column Types :* Associated datasets :* Column Labels, Types, Ranges [and Dataset IDs] :* Cell Dimensions :* Resolution Range :( - A )* Sort Order :* There is no sort order recorded in the MTZ header* Number of Symmetry Operations = * Number of Primitive Operations = * Space Group =* Lattice Type = * Point Group Name = * Symmetry Operations :* Space group = (number From LRCLOS : Index(A,I2)From LRHDRL : Error reading header record from MTZ file, want 80 bytes, got Bad attribute in QOPEN: (4I8)(A,A,I2,A)RBATHD error: Error reading batch header record from MTZ file, only words read **Symmetry Operator ERROR** **Invalid Character... ** **Blank Operator Field****Symmetry Operator ERROR****No Operator****Last General Position is INCOMPLETE****SYMMETRY OPERATOR ERROR**(A4)**MODECV: CONVERSION OF BYTE OR INTEGER*2 TO INTEGER UNAVAILABLE**(A,/) **FILE DOES NOT EXIST > Logical name diskio.dft ***** 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: PBCIHRCUHEMSYMLB3: 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 ROTATOMHETAANISTER **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) *** 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 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 w+r+Memory 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 ccp4callocBYTESUSERLOGNAME;From LPHIST : Index* There is no History information in this MTZ file* HISTORY for current MTZ file : (A,I3,5X,A)(4F6.2)SYMTR3: character array too short(I1,A1)(1X,A1), Symmetry(1X,A,I2)(1X,A,I2,A,A) (Q)QOPEN: bad mode: (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 CCPTOI, bad convertion ***Floating ExceptionIOT TrapQuit signalInterruptKilledTrace trapbad stringformat too complicated: unknown code in do_fio: %d %s do_fiofmtdo_usdo_udstartioduecdueread startwrite startsyserrendfilestartintinwriterecendsuestartsfelist output startrewinds_catNOYESZERONULLr+wmalloc failureopenfort.%ldno spacesdfugetenv_STOP statement executed bad 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@?(@@@?@z?llV? ܥL@MbP?ư>s*> _š?$@a ;?4C@A$tIB;?D33s?>@Co:4D3yĽ75zD'7t @ A @??@@ ?<8BB=L> #<>@FBL= ף< L#FFEROTTRAFIT ?? ? CP ?UUUUUU? N8H(/, $TEXT:Reference1: $$ comment $$ , "AMoRe: an Automated Package for Molecular Replacement",/ J. Navaza (1994). Acta. Cryst. 50, 157-163.,// $$,/, $SUMMARY :Reference1: $$ Amore: $$,/ :TEXT:Reference1: $$)@2MMMMMMM( > WARNING < SYSTEMATIC EXTINCTION FOUND:,3i5)3 A(/ ****** S/R CARNDO ******) 4@(/, Z-Section Map,/, ============================,//, Sampling Interval:,f10.3,/, Divisions of unit cell edges:,3i10)( Temperature Factors set to ,f10.3)( Temperature Factors Increased by,f10.3)( Atoms in input list :,i10,/, Atoms in Model volume:,i10,/, Max. Atomic Radius :,f10.3,/)( Max. Atoms per Section:,i10)( > S/R CARTAX < FORM FACTOR NOT AVAILABLE)( > S/R CARTAX < MAX. NB. OF ATOMS EXCEEDED)`45@55N6@6@66(/ Cell Parameters:,6f10.3,/, Volume:,e15.5)7Q Q@Q`QQ(/, Cheshire Cell:,6f10.3,/, Volume:,e15.5,/,3(/3f10.6),/,3(/3i5))8(/, CHESHIRE cell: Maximal Indices,/, Hmin, Hmax:,2i5,, Kmin, Kmax:,2i5,, Lmin, Lmax:,2i5)@9( > S/R CHOLER < NON-POSITIVE MATRIX. X:,e15.5)9(/ Squared L-Components)(i5,2e15.5)( Truncated Patterson Norms:,2e15.5)( > S/R CLMMS < MISMATCH.,/, Different resolution limits ELMNs? IT, NDIMT:,2i10):#:@::.:>JRV\^jtvz| "$(*.6:<>BFHLNXZ\bdfjnprtx~Q.:>JRV\^jtvz| "$(*.6:<>BFHLNXZ\bdfjnprtx~Q(/, Center of Mass of the,i10, Input Atoms:,3f10.3,/, Inertia Axes of Input Coords.:,3e15.5)( Minimal Rectangular Box of output coordinates:,3f10.3)( TABLING CELL:,3f10.3,3f8.2)(/ The C. of M. is first set to zero)( Translation after Rotation :,/, Fractional: ,3f10.6,/, Orthogonal: ,3f10.3)( Max. Distance from C. of M.:,f10.3)( > S/R CORIN < FORM FACTOR NOT AVAILABLE:,a14)>?@?`??`( @TP( `T) T?@@@(/, Z-Section Map,/, ================================,//, Divisions of unit cell edges:,3i10,/, Data Resolution:,f10.3,/, Maximal indices according to data resolution:,3i5)`A(/, Dimensions for CARTAX,/, (INTEGER) MI:,i10,/, (REAL) MR:,i10)( > s/r dimcs < Reset TABLING_MI or TABLING_MR )BB(/ Resolution/grid conditions not satisfied. Must have, N[xyz] >= 2([HKL]max+1),/ but N[xyz]=,3(i5,1x)/ and [HKL]max=,3(i5,1x)/ at this resolution.)(/, Dimensions for STFNDO,/, (INTEGER) TABLING_MI(required) MI(set):,2i10,/, (REAL) TABLING_MR(required) MR(set):,2i10,/, (COMPLEX) TABLING_MC(required) MC(set):,2i10)@CC(/, Z-Section Map,/, ===========================,//, Grid Resolution:,f10.3,/, Divisions of unit cell edges:,3i10,/, Data Resolution:,f10.3,/, Maximal Indices according to data resolution:,3i5)( Dimensions for MAPNDO,/, (INTEGER) MI:,i10,/, (REAL) MR:,i10,/, (COMPLEX) MC:,i10)( > S/R DIMMS < INCOMPATIBLE RES. DMIN, RMIN:,2f10.3)DFF(/, Parameters of ELMN for XTAL:,i5,/, Cell parameters:,6f10.3,/, Z-Axis orientation (NCODE) and symmetry (NSYM):,i5, and,i5,/, Requested Resolution between ,f10.3, and,f10.3,/, Inner and Outer radii:,f10.3, and,f10.3,/, Temperature B-Factor:,f10.3,/, Experimental Resolution between,f10.3, and,f10.3)(/, Angular Resolution of COEFF. (LMAX):,i5,/, Requested limits. LMIN:,i5,, LSUP:,i5)( Dimensions for ROTATS,/, (INTEGER) MI:,i10,/, (REAL) MR:,i10,/, (COMPLEX) MC:,i10,/, (DOUBLE PRECISION) MD:,i10)( > S/R DIMRS < DIFFERENT NB. OF PIXELS:,2i10)( > S/R DIMRS < INSUFFICIENT MEMORY FOR ANGULO. MR, MD:,2i10)GG`HH`II(/ z-axis rotation symmetry =,i5)(/ requested resolution between,f10.3, and,f10.3/ inner radius =,f10.3,, outer radius =,f10.3/ 2*pi*radii/resolution =,f10.3,-,f10.3,, tested maximum =,f10.3)( l-order, arguments of (1e-4, 75e-2, 1e0)tl-max, tl-max,, nb. of terms/100(/i5,3f10.3,e15.5,2i5))( percentage of reflections =,f10.3/ temperature b-factor =,f10.3/ experimental resolution between,f10.3, and,f10.3)( dimensions for sphars/ (integer) mi =,i10/ (real) mr =,i10/ (complex) mc =,i10/ (double precision) md =,i10/ max-l term =,i5,/ max-n term =,i5,/ nb. of ref. =,i6/ tab. val. of sph. bess. =,i5,/ tab. val. of sph. harm. =,i5)( dimss << insufficient memory for dimss,a,/,a,2i12,/,a,2i12)(stop >> dimss << rmax/max-res too big)(stop >> dimss << resolution limits not found in data)( dimss << insufficient memory for sphars,a,/,a,4i12,/,a,4i12)JJKLLMM N`N(/, Direct access. pages(PH,PZ):,2i5,, WORDS:,i10,, R,ECDS:,i5)( > S/R DIRAHX < INSUFFICIENT MEMORY. SMALLEST MR:,i10)`OO(/, Direct access. pages(PH,PZ):,2i5,, WORDS:,i10,, R,ECDS:,i5)( > S/R DIRAXH < INSUFFICIENT MEMORY. SMALLEST MR:,i10)@PPiW @7,6V?( > S/R DLMMS < MISMATCH. IT, NDIMT:,2i10) Q( nb. of reflections =,i10/ squared l-components)(i5,e15.5)( truncated patterson norm =,e15.5)(stop >> elmns << incoherent nb. of reflections)QQQ R( > S/R FILLIN < MISMATCH. IT, NDIMT:,2i10)`SIRCRR!PFITING_MEQFITING_MT FITING_NR FITING_NP (/, ****** PROGRAMME FITING ******,///, $TEXT:Reference: $$ comment $$ , *** FAST RIGID BODY REFINEMENT,,/, E.E. CASTELLANO, G. OLIVA AND J. NAVAZA (1992). ,/, JNL. APPL. CRYST. 25, 281-284 ***, $$/ $SUMMARY :Reference: $$ Amore: $$,/, :TEXT:Reference: $$)T@ZZ( > S/R FITNDO NR(required),i10, NR(set),i10,/, NEQP(required),i10,NEQP(set),i10)( > S/R FITNDO < NB. MOLECULES GREATER THAN 100:,i5)( > S/R FITNDO NR(required),i10, NR(set),i10,/, MT(required),i10, MT(set),i10)Q Q@Q`QQ@Q`QQZZLA Z [LA Z  [@[`UU V@@(/ SCALE FACTOR BETWEEN DATA AND FMOD IN P1:,e15.5)@ZCCCBBB(/, Rotation Function Output,/, Rotation Convention:,/, Alpha around Z, Beta around new Y, Gamma around new Z,/, Beta Sections, Gamma Fast, Alpha Slow,/, Multiplying Scale Factor in the RF output:,e15.5,/, Points in Alpha and Gamma. ;,i10, and ,i10,/, Step: ,f10.3, Degrees,/, (Independent) Alpha ranges from 0. to ,f10.3,/, (Independent) Gamma ranges from 0. to ,f10.3)( Maximum value of the rotation function for each , BETA Section,/ ALPHA, BETA, GAMMA, RF VALUE,/)(3f10.3,e15.5)(/, Maximum value of 100.*Correlation Coefficient,/ !,3f10.3,e15.5)( > S/R FUORI < STEP MISMATCH:,2f10.3)Z ``\\\@]V瞯<(/ GENDD.,i10, Coefficients written)^r?G?( > S/R GENRED < TOO MANY REFLECTIONS:,i10)@a^G?G??@`b(/, LECFOQ.,i10, Reflections between,f10.3, and,f10.3,/, FO = FOB*EXP(-B*HSQ/4). B:,e15.5,/, SUM FO:,e15.5,, SUM FOSQ:,e15.5)( ** S/R LECFOQ ** M > ND:,2i10)( ** S/R LECFOQ ** NRA > NR:,2i10)b```(/ SPACE GROUP.,i5, Primitive EQUIVALENT POSITIONS)(3(/3i5,f10.6))(/ Centring operators,3(/,3f8.3)) bXbb( > S/R LECTAB < RESOLUTION MISTMACH:,2f10.3)bdd(/, Rotation and Translation to be applied ,/, to the input coordinates,/, to be used with NCODE = 1,/, XOUT(MOD) = Rotation * XIN(MOD) + Translation)(//, MODEL:,i3,/, Center of Mass:,3f9.2,/, Center of Mass(frac):,3f9.4,/, Rotation :,3f9.2) eQ Q@Q`QQ@Q`QQ@Q@e`eeeef( > WARNING < DATA IS NOT OPTIMALLY SORTED) (/ Transformation of Coordinates (Direct or Reciprocal),/ NCODE=1, orthog axes have X along A, Z along Cstar,/ NCODE=2, orthog axes have X along B, Z along Astar,/ NCODE=3, orthog axes have X along C, Z along Bstar,/ HERE NCODE IS,i5)( Orientation matrix for XYZ,/,3(/3f10.3),//, Orientation Matrix for HKL,/,3(/3f10.6))H~ h H~ h i( > S/R PAC3 < MAXIMAL INDICES EXCEEDED:,/ Indices are :,3i5,/ Limits are(hm km lm):,3i5,/ Adding (nh nk nl):,3i5,/ Generated Packed number ( should be > 0..),i20)`( > S/R PAC4 < MAXIMAL INDICES EXCEEDED:,/ Indices are:,3i4, Limits are:,3i4, Adding:,3i4,/ Number of symmetry equivalent:,i4, Limit is:,i3,/ Generated Packed number ( should be > 0..),i20)@?(1,21x,P E A K S E A R C H,//)(// Peaks must be greater than ,f8.2)( The top,i4, are selected for output,/ euler angle,s, height, order)( The top,i4, are selected for output,/ X,Y,Z tran,slation, height, order)(// Best Solution:,4f10.3)i@ j?(/, PHKL1.,i10, Coefficients written,/, FO = F*EXP(-DB*HSQ/4)*VOL. DB:,f10.3)@TRAMROTA(/ ****** S/R PIKNDO ******)( > S/R PIKNDO < SET MR >,i10)  k(/, Z-Sect. Minimum Maximum Avg. Value)(/, Absolute Min and Max:,2e15.5,/, Average Min and Max:,2e15.5)k(/ Z-SECT. MINIMUM MAXIMUM AVG. VALUE)(/ ABSOLUTE MIN AND MAX:,2e15.5,/ AVERAGE MIN AND MAX:,2e15.5)k: ?. PξeS@ H K L FP SIGFP FC PHIC A B PHI HHHFQFPABP llll l@ll`llllllMlmmmmm ml@mm`mmmmmmmmn n@n`nnn@n mllnnnnnnmmomn@nnmmmm o@oMMMMMMM`ooo l mo m(/ ****** S/R RECNDO ******)( > S/R RECNDO < SET NR =,i10, AND MT =,i10)`G?(/, Coefficients used (,i10,) out of,i10, on the Input file,/, Number of Reflections when extended to P1:,i10)( Requested Resolution:,f10.3,/, Maximal Indices according to requested resolution:,3i5)( Data Resolution:,f10.3,/, Maximal indices in data,/, Hmin, Hmax:,2i5,, Kmin, Kmax:,2i5,, Lmin, Lmax:,2i5)@ @?o:( > S/R RMX2E < ARGUMENT OF SQRT LT.ZERO:,e15.5)@o:( > S/R RMX2P < ARGUMENT OF SQRT LT.ZERO:,e15.5)`` IRCD ' ! NROTING_MI ROTING_MR ROTING_MC ROTING_MD ROTA(/, ****** PROGRAMME ROTING ******,/, *** RADIAL QUADRATURE INSTEAD OF BESSEL EXPANSION,,/, J. NAVAZA (1987). ACTA CRYST. A43, 645-653 ***,/, *** STABLE RECURRENCE RELATIONSHIP FOR ROTATION MATRICES,,/, J. NAVAZA (1990). ACTA CRYST. A46, 619-620 ***)( S/R ROTNDO: RESET MC(required) ,i10, MC(set),i10)(stop >> rotndo << set mi >>,i10, and mc >>,i10)(stop >> rotndo << set mi >>,i10, and mr >>,i10)(stop >> rotndo << set mr >=,i10)(stop >> rotndo << set mc >=,i10)@ Z  ` @@ `    `      @@ `( > S/R SBES1D < WRONG L-ORDER:,i5)( > S/R SBES3D < WRONG L-ORDER:,i5)@CHKLTABLING_MC#C(/,a,f10.6,/,a,3f10.3,/,a,i5,/,a,3i5,/,a,3i5)@`r?G??Fw?>׳]??5?5??׳]?>Fw??Fw?׳]?55?׳]?Fw>( FOOO in input data:,e15.5)( Reflections Read: ,i10)( FOOO not in input data:)( > WARNING < MULTIPLE REFLECTION:,3i5,e15.5,/,2i15)( Reflections Written:,i10,/, Data Resolution between,f10.3, and,f10.3,/, Data Completeness ,f10.3,/, Maximal Indices in data,/, Hmin, Hmax:,2i5,, Kmin, Kmax:,2i5,, Lmin, Lmax:,2i5,/, Fob Max: ,e15.5)( SORTING:,a,/, Reflections (,f5.1,% of Total) :,i10,/, Resolution :,f10.3, to,f10.3)( > S/R SORNDO < SET NR >,i10)ݽ @`@@MIRR@ZZ(/ spherical harmonics coefficients)@iW @7,6V?r?(/ ****** S/R STFNDO ******)IRCTABLING_MITABLING_MRTABLING_MC@KL#C(/ ****** PROGRAMME TABLING ******,//a)( TABLING: ,/, =========,//, The Center of Mass of the,i5, Input Coordinates,/, (Orthogonalized if necessary with NCODE=1),/, Have been Translated to the Origin and then Rotated,//, Minimal Box :,3f9.2,/, Minimal Sphere:,f9.2,/, Center of Mass:,3f9.2,/, Rotation :,3f9.2,/, Inerta Moments:,3f9.2,/, Resolution Limit for Interpolation :,f9.2,/, Dimension of array (Complex) :,i12)( S/R TABLNDO: RESET MR >,i10,Current value,i10)4|Z >|`  |Z  |` ( > S/R TABMOD < M > ND:,2i10)( > S/R TABMOD < H,K,L OUT OF BOX:,3i5)@(/ ****** S/R TABNDO ******)( > S/R TABNDO < SET NR >,i10)`( > S/R TCLMN < INCOHERENT HARMONIC COEFFICIENTS. XAL:,i5)( > S/R TCLMN < MISMATCH. IT, NDIM:,2i10) (/ Shifts of XAL:,i5)( Euler Angles:,3f10.3)( > S/R TDLMM < MISMATCH. IT, NDIM:,2i10) ( > S/R TELMN < INCOHERENT HARMONIC COEFFICIENTS. XAL:,i5)( > S/R TELMN < MISMATCH. IT, NDIM:,2i10) A8@?(stop >> tllim << sampling of bessel functions too small)(stop >> tllim << lmax not found)G?(/, There are,i10, Coefficients. Maximal Indices,/, Hmin, Hmax:,2i5,, Kmin, Kmax:,2i5,, Lmin, Lmax:,2i5,/, Resolution:,f10.3)`G?o:(/, There are,i10, Coefficients. Maximal indices,/, Hmin, Hmax:,2i5,, Kmin, Kmax:,2i5,, Lmin, Lmax:,2i5,/, Resolution:,f10.3) IRCP!@BTRAING_NR TRAING_MEQTRAING_MRTTRAING_MT TRAING_MR @ZZTRAM( >> trando << increase TRAING_MRT,TRAING_MT - Current values,2i10)( >> trando << increase TRAING_NR(1+ TRAING_MEQ), +TRAING_MRT: Required,i10, Set,i10)( >> trando << nb. molecules greater than 100 =,i5)( >> trando << increase TRAING_NR(1+ TRAING_MEQ), +TRAING_MT: Required,i10, Set,i10)( >> trando << increase TRAING_NR + TRAING_MR), Required,i10, Set,i10)( >> trando << increase TRAING_NR + TRAING_MR), Required,i10, Set,i10)( >> trando << wrong option =,a5)Q Q@Q`QQ @`Z Q [` ` d(/ there are,i10, coefficients. maximal indices/ hmin, hmax =,2i5,, kmin, kmax =,2i5,, lmin, lmax =,2i5/ resolution =,f10.3)( there are,i10, t-f coefficients)(stop >> reffc << increase mc by at least,i10)(stop >> reffc << wrong packing)(stop >> reffc << no reflection selected)@(/ there are,i10, coefficients. maximal indices/ hmin, hmax =,2i5,, kmin, kmax =,2i5,, lmin, lmax =,2i5/ resolution =,f10.3)( there are,i10, t-f coefficients)(stop >> refft << increase mc by at least,i10)(stop >> refft << wrong packing)(stop >> refft << no reflection selected)@(/ there are,i10, coefficients. maximal indices/ hmin, hmax =,2i5,, kmin, kmax =,2i5,, lmin, lmax =,2i5/ resolution =,f10.3)(stop >> trafc << no reflection selected)(/ there are,i10, coefficients. maximal indices/ hmin, hmax =,2i5,, kmin, kmax =,2i5,, lmin, lmax =,2i5/ resolution =,f10.3)(stop >> trafp1 << no reflection selected)(/ there are,i10, coefficients. maximal indices/ hmin, hmax =,2i5,, kmin, kmax =,2i5,, lmin, lmax =,2i5/ resolution =,f10.3)(stop >> trafp2 << no reflection selected)(/ there are,i10, coefficients. maximal indices/ hmin, hmax =,2i5,, kmin, kmax =,2i5,, lmin, lmax =,2i5/ resolution =,f10.3)(stop >> trafp3 << no reflection selected)(/ there are,i10, coefficients. maximal indices/ hmin, hmax =,2i5,, kmin, kmax =,2i5,, lmin, lmax =,2i5/ resolution =,f10.3)(stop >> traft << no reflection selected)(stop >> tshift << wrong options>,2(1x,a1)){\(yO2+ @UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU`P  environ.def default.def (a)M@MM))abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ(FFTLIB: invalid number of points for CMPL FT. N =,i10)@@P`@d@@` `@@``@  HJFDQPWABYIRGKLMPABCIFRH? @@@`MMM @`H `   ` `   5(/ Minimum density in map =,f15.5, Maximum density =,f15.5/ Mean density =,f15.5/ Rms deviation from mean =,f15.5,/) 5(/ Minimum density in map =,f15.5, Maximum density =,f15.5/ Mean density =,f15.5/ Rms deviation from mean =,f15.5,/) (/ **MAP FILE HANDLING ERROR**)(/ **MWRHDL: UNIT NO. MUST BE 1 TO 12, =,i3, **)(/ **PROGRAM TERMINATED**)(20a4)( File name for output map file on unit,i4, : ) Ur`d(/ **MWRSEC: MODE MUST BE 2, =,i2)` (a, line--- ,a)MM`M  ( In PGDEFN: Nsym = ,i6):X:::::: :M:@:@:@:M ;P( Inconsistency in Cell Dimensions - replacing old:,/, Old cell:,3x,6f10.5,/, New cell:,3x,6f10.5)-(a6)(2x,i8,2x,i8,2x,f14.6)(4(2x,f14.6))-----(CRYST1,3f9.3,3f7.2,1x,a15)(2(SCALE,i1,4x,3f10.6,5x, 0.00000,/),SCALE,i1,4x,3f10.6,5x, 0.00000)((``MPCRYST1SCALE 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*'"?ƙTB*Ι$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)B()()()()`()() (/,/,/,/,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)M@ ( ,a,: ,a)  `H@`H`(0TRANSFER ERROR DETECTED IN MDFTKD,//)`( FFTLIB: Largest factor exceeds ,i3,. N = ,i6,.)( FFTLIB: Factor count exceeds ,i3,. N = ,i6,.)( ,a)lllO @       @ @ M ` M ` @        @ ` ` `    P754<@?Ò`M d  1234567890MAP 8 @5XYZ(/ **MRDHDR: UNIT NO. MUST BE 1 TO 12, =,i3, **)( File name for input map file on unit,i4, : )(31x,file size =,i8, ; logical name )( File name for input map file on unit,i4, : )(/11x,Number of columns, rows, sections ,15(.),3i5,/11x,Map mode ,40(.),i5,/11x,Start and stop points ,on columns, rows, sections ,6i5,/11x,Grid sampling on ,x, y, z ,24(.),3i5,/11x,Cell dimensions ,33(.),6f10.5,/11x,Fast, medium, slow axes ,25(.),3(4x,a1))(11x,Minimum density ,33(.),f12.5,/11x,Maximum dens,ity ,33(.),f12.5,/11x,Mean density ,36(.),f12.5,/11x,Rms deviation from mean density ,17(.),f12.5)(11x,Space-group ,37(.),i5,/11x,Number of titles ,32(.),i5,// Titles :,/10(11x,20a4,/))(20a4)n @ dn@ d@@ dn  ` $@'" #!0123456789+-*/E.e  =, @@l?`MM@`` ``  1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**)     #  @  HHELIBE B C N O FNENAMGALSI P SCLAR KCASCTI VCRMNFECONICUZNGAGEASSEBRKRRBSR YZRNBMOTCRURHPDAGCDINSNSBTE IXECSBALACEPRNDPMSMEUGDTBDYHOERTMYBLUHFTA WREOSIRPTAUHGTLPBBIPOATRNFRRAACTHPA UNPPUAMCMBKCFESFM DAN0H1H2H3H4H5H6H7H8H9HHH*H'H"H A (6x,i5,11x,i4)( *AMBIGUOUS ATOMIC FORMFACTOR ,a4, IN ,a4,1x,a4, ASSIGNED AS ,a2, *)( *UNKNOWN ATOMIC FORMFACTOR ,a4, IN ,a4,1x,a4,*)(30x,3f8.3,2f6.2)(28x,6i7)` P d d d d`8 P`J PPE1E2E3A // XO, C* // ZO (STANDARD PDB) B // XO, A* // ZO C // XO, B* // ZO HEX A+B // XO, C* // ZO A* // XO, C // ZO (ROLLETT) A // XO, B* // YO `j @``P`X`P`X`X`MX`X``X`X`X`X$Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $ (
),	(i2,/,i2,/,i2)(i2,2(:,i2.2))abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ@@׳]?@@z7>qxs?Oy?@5?@ XYZ123456789@@UNKNOWN   SCRATCH   OLD       NEW       READONLY  xwhww0xw00tԚT(`<@0"!#namelist inputrealloc failure`@ `@ ``@ `@ 0123456789ABCDEFE*EDE^ExEEEEEEF.FHFbF|FFFFFFG2GLGfGGGGGGHH6HPHjHHHHHHI I:ITInIIIIII
J$J>JXJrJJJJJJK(KBK\KvKKKKKKufu PPQf`ZQ@QOeMQ0P[0Z`4f@OPPNpNN@fP0uNM4MpM fNPf MPOZpOP O\NZPNpQMuPuPp-::;P qmPq`wwwwy yy`P@ptĭxȭЭ̭ԭ0,$ (<48D*@\lLHh'TPDX`dP1ԚpTlhxt		0	E2dD:\nd7Dod8Dd8D<  D8DDMDDRDD[DDaDDgDDrDDtDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDEDEDEDED"ED9E$8D/;f@@@@@@
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