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( a,I1)( a,a4,a,I1)(/,A,/)$Date: 2002/08/08 13:42:06 $SURFACEWAH PDB RAD CHA FNEWXYZOUT NFILFORM FORMAT keyword error: not enough arguments given!!! File number out of range 1 to Format requested for file PROB Bad value for PROBE VDWRCHCRICHZSTE Bad value for probeSKIPRERURUN STOPREADONLYXYZIN1XYZIN2 Read format on bottom lineWAHCHAPDBATOM HETATM File error: no ATOM or HETATM descriptor in PDB file. First data line is: RAD BEGIN File format error: no BEGIN descriptor in RAD file. Unknown file format.SCRATCHsurface.TMP Number of records written to temp PDB file = Atom records read from coordinate file(s) Atoms begining with "H" have been skipped * The maximum radius assigned to an atom = The minimum radius assigned to an atom = Skipping accessible area calculations. File XYZOUT created for volume program or editing only. Finished with ACCESS Subroutine Normal Termination ERROR Count exceeded for < CHA > file STOP 330(/,A,/,A,F12.2,A,/) NUMBER OF CUBES PER AXIS: X,Y,Z = INCREASE PARAMETERS "NEDGE-X,Y,Z" TO VALUES ABOVE ATTEMP TO CALCULATE ACOS OF NUMBER > 1 IN ROUTINE CALCACC N= Total accessible area summed over all atoms in calculation = Ang.sq ------PRESETALLATMSUBSET ALL ATOM FLAGS HAVE BEEN SET FOR THE ACCESSIBILITY RUN ------------------------------------------------------ ENTER "NEXT " IF THIS IS ACCEPTABLE ENTER "RESET " IF YOU WANT TO REDEFINE THE FLAGSNEXT RESET OMITCALCINCLDONEFILECHAIZONERESIATOMSERI ------------------------------ ------ENTER BEGINING SERIAL NUMBER ------------------------------------ ------ENTER ENDING SERIAL NUMBER RESETTING ENDING SERIAL NUMBER TO TOTAL NUMBER OF ATOMS READ NUMBER OF ATOMS WITH NEW FLAG = ------WHICH FILE DO YOU WANT TO WORK WITH ?---> ------ENTER ATOM TYPE, "END " = FINISHEDEND ------ENTER RESIDUE WRITE(, "END " = FINISHED ------WHICH FILE DO YOU WANT TO WORK WITH ?---> ------ENTER BEGINING SEQUENCE NUMBER ------ENTER ENDING SEQUENCE NUMBER ------ENTER CHAIN NUMBER ------ENTER FILE NUMBER --------------------------- EXITING SUBROUTINE "SUBSET"CA C O N CH3 FE CMCAA CBA CAD CBD CAB CAC CHCBB CBC N O1A O2A O1D O2D CG2 CG1 OH OEH CD2 CE2 CZ CG CE1 CD1 CE3 CZ3 CH2 CEH2CZ2 NE1 OG OG1 CB CD CE SD NZ NE2 ND1 OE2 OE1 AE1 AE2 NOE1NOE2SG OD2 OD1 ND2 AD1 AD2 NOD1NOD2NE OT OXT OT1 OT2 OE NT 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,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file DataCCPNUN: Can't find an unused unit(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callDATAPRINTERTERMCCP4_OPENUNKNOWNNL:nl:/dev/nullUNFORMATTEDFORMATTEDSEQUENTIALDIRECTDELETEKEEPWORDSFORTRANLISTCCPOPN 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****BYTESUSERLOGNAMECUNLINK: Can't unlinkCCPALC: can't allocate memory;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 ccp4callocFloating ExceptionIOT TrapQuit signalInterruptKilledTrace trapbad stringformat too complicated: unknown code in do_fio: %d %s do_fiofmtstartiosfelist output startrewindread startwrite starts_catendfilestartintinwriterecendNOYESZERONULLr+wwmalloc failureopenfort.%ldno spacesdfuSTOP statement executed getenv_nmLbuf 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 bad repetition countinvalid integerexponent fielde%ldinvalid numbercomplex formatlreadno starno real partno commano imaginary partno )logicalundelimited character stringlist iostlerliolist in%.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 %#.*E%+.2d+00%#.*f?8?@ A= _??$@@^=`('p' P@( PROGRAM: SURFACE,/, Authors: Mark Handschumacher and F. M. Richards ,/,/, PURPOSE: Calculation of the accessibility of the ,/, van der Waals Surface of atoms to a probe ,//)(80a)( Accessibility program by Mark Handschumacher and , F.M. Richards - 3/9/84)(7x,The program can only handle - ,i2, - FILES )(7x,Enter any value from 1 to - ,i2)(7x,Sorry, file type < ,a, > unacceptable. Assumed PDB.)( ,78(-))( ,( ))(6x,Begining of a new calculation)(6x,-------- -- - --- -----------)(7x,Probe = ,f7.2,/, Radius of probe sphere in angstroms.)(7x,ZStep = ,f7.2,/, Thickness of crossections through )(7x,Expected format for file -,i2, - on top line)(1x,79(-))( 1 ARG R143NH1 23456.890 23456.890 23456.890 2345.7890, 2345.7890 1)(i5,i5,1x,a4,1x,a4,3f10.5)(a6,64a1)(/,a,/)(a1)(i2,1x,a3,1x,a1,i3,a4,5f10.5,i2)(a6,i5,2x,a4,a3,1x,a1,i4,4x,3f8.3)(1x,i2,1x,i5,1x,i2,1x,i2,1x,2a4,1x,i3,3f8.3,2f5.2,2f6.1,1x,f4.2)(i2,a4,1x,a1,i3,a4,3f8.3, BAD RES NAME, VDW RAD =,f5.2)(i2,a4,1x,a1,i3,a4,3f8.3, BAD ATM NAME, VDW RAD =,f5.2)(7x,The number of atoms from file - ,i2, - = ,i6)(6x,Number of atoms accepted from input file(s) = ,i6)(6x,Number of atoms assigned default radii = ,i6)(6x,Number of hydrogen atoms skipped over = ,i6)(/ Entering section 2,/ ------------)(7x,-------)(27x,Atoms in angstroms. )(7x,SKIP,16x,Skip the area calculation and)(27x,Make output file with all atoms.)(7x,Don`t SKIP,10x,Do the Area Calculation)(6x,X Min =,f8.3, X Max =,f8.3, Delta X = ,f8.3)(6x,Y Min =,f8.3, Y Max =,f8.3, Delta Y = ,f8.3)(6x,Z Min =,f8.3, Z Max =,f8.3, Delta Z = ,f8.3)(6x,Number of Atoms calculated = ,i5)(6x,Number of Atoms included = ,i5)(6x,Number of Atoms ommited = ,i5)(6x,Minimum Effective Radius = ,f8.2)(6x,Maximum Effective Radius = ,f8.2)(6x,Probe Radius = ,f8.3)(6x,Step Interval = ,f8.3)(6x,KEY = PROGRAM FLAG: "OMIT", "INCLUDE", "CALCULATE")(6x,INDEX = Serial number of atom)(6x,IC = Chain number)(6x,IF = File number)(6x,ATM = Atom type)(6x,RES = Residue type)(6x,NUM = Sequence number)(6x,X,Y,Z = Atom coordinates)(6x,VDW = van waals Radius of atom)(6x,COV = Covalent radius of atom)(6x,AAREA = Surface area of contact in square angstroms )(14x,of the probe with the effective surface)(6x,CAREA = Surface area of contact in square angstroms )(14x,of the probe with the van der waals surface)(6x,FRCT = Fractional accessibility (not in use))( KEY INDEX IC IF ATM RES NUM X Y Z V,DW COV AAREA CAREA FRCT)( -- ----- -- -- -------- --- ------- ------- ------- --,-- ---- ----- ----- ----)( BEGIN)(1x,i2,1x,i5,1x,i2,1x,i2,1x,2a4,1x,i3,3f8.3,2f5.2,2f6.1,1x,f4.2)`@!A@A!AAA @ B]BkBBBC`CC D!A!AkDkDDDDDDDDDDCDDDDDDDkD EEEF@FFF@FFG1G@GGGH@HHH!A!A@HHH!A!AI@II!AIJ*JGJ!AJJJKK5K`KKKK L`LLL M!A`MMN@N`(1x,i2,1x,i5,1x,i2,1x,i2,1x,2a4,1x,i3,3f8.3,2f5.2,2f6.1,1x,f4.2)(7x,Completed,i5, Atoms)( INCREASE ICT FOR ATOM NO.,i4)(7x,Total number of atoms whose area was calculated = ,i6)WX X``X( There are three basic operations that can be performed,/, 1) Entering "ALLATM" will calculate the accessible,/, surface of all atoms read into,/, the data arrays.,//, 2) Entering "SUBSET" will allow you to define a subset,/, of atoms. if you have an interest,/, in a particular group of atoms,/, they can be specified rather than,/, producing lengthy output files and,/, taking up unneccessary program run,/, time. further information will be,/, provided if this option is entered,//, 3) Entering "PRESET" this option is available only if,/, the input file(s) were of "rad",/, format. this will take the flag,/, values from this file and create,/, the indicated subsets based on the,/, standard flag values.,/ ------)(a6)( ,a5)( Flags will default to those currently in,/, The array. If the input file(s) is not,/, of the standard "rad" format and "subset",/, has not been previously called all atoms,/, will be considered in the calculations.,/)(6x,SETTYP ,a6)(2x,SORRY KEYWORD ",a6," NOT ACCEPTABLE ANSWER)(7x,The Number of Atoms to be OMMITED ENTIRELY = ,i6)(7x,The Number of Atoms to be INCLUDED = ,i6)(7x,The Number of Atoms to be CALCULATED = ,i6)(7x,The Total Number of Atoms = ,i6)Y]]^^]^]^] _`___ `] _(/, KEY OPTIONS: 1) "OMIT",/, 2) "INCL",/, 3) "CALC",/, 4) "DONE",/ ______)(a4)(7x,SORRY KEY WORD ",a6," NOT ACCEPTABLE)(7x,SUBSET COMMANDS: ,a4)(/, FLAG OPTIONS: 1) "FILE",/, 2) "CHAI"(N),/, 3)"ZONE" ,/, 4) "RESI"(DUE),/, 5) "ATOM",/, 6)"SERI"(AL),/ ------)(7x,Current Value: ,i5)(7x,Minimum Value Allowed: ,i5)(7x,Maximum Value Allowed: ,i5)(i6)(7x,New Value: ,i5)(7x,NEW VALUE IS INACCEPTABLE PLEASE TRY AGAIN)(7x,SUBSET COMMANDS:,5x,a4)(7x,SUBSET COMMANDS:,9x,i4)(a4)(7x,New Value: ,a4)(7x,SUBSET COMMANDS:,9x,a4)b]cccc]ccee@eeeeeefff2fPfPfefnff2fPfffefnff2fPfffefee@eeeeeefff2fPfPfPfefe@eeeeff2fPfPfe@eeeeff2fPfALA ARG ASN ASP CYS GLN GLU GLY HIS ILE LEU LYS MET PHE PRO SER THR TRP TYR VAL ZN HEM ACE ASH E?E?)\?E?)\?E?)\?E?G?E?G?E?(?33?(?33?(?33?333?333??333??333??333??333?33?333?33?????̌?{.??p=?p=?333??(8x)(6x,ATMTYP = Name associated with particular atom type)(6x,RCOV = Covalent radius of atom type )(6x,RVDW = van der Waals radius of atom type )(7x,ATMTYP Description RCOV RVDW)(7x,------ ---------------------- ------ ------)(7x,C4 C - Tetrahedral - 0 H ,f6.2,1x,f6.2)(7x,C4H C - Tetrahedral - 1 H ,f6.2,1x,f6.2)(7x,C4HH C - Tetrahedral - 2 H ,f6.2,1x,f6.2)(7x,C4HHH C - Tetrahedral - 3 H ,f6.2,1x,f6.2)(7x,C3 C - Trigonal - 0 H ,f6.2,1x,f6.2)(7x,C3H C - Trigonal - 1 H ,f6.2,1x,f6.2)(7x,C3HH C - Trigonal - 2 H ,f6.2,1x,f6.2)(7x,O1 O - Carbonyl - 0 H ,f6.2,1x,f6.2)(7x,O2H O - Hydroxyl - 1 H ,f6.2,1x,f6.2)(7x,O1O2H O - Carboxyl -1/2 H ,f6.2,1x,f6.2)(7x,N4 N - Tetrahedral - 0 H ,f6.2,1x,f6.2)(7x,N4H N - Tetrahedral - 1 H ,f6.2,1x,f6.2)(7x,N4HH N - Tetrahedral - 2 H ,f6.2,1x,f6.2)(7x,N4HHH N - Tetrahedral - 3 H ,f6.2,1x,f6.2)(7x,N3 N - Trigonal - 0 H ,f6.2,1x,f6.2)(7x,N3H N - Trigonal - 1 H ,f6.2,1x,f6.2)(7x,N3HH N - Trigonal - 2 H ,f6.2,1x,f6.2)(7x,S2 S - Divalent - 0 H ,f6.2,1x,f6.2)(7x,S2H S - Sulfhydryl - 1 H ,f6.2,1x,f6.2)(7x,P4 P - Pentavalent - 0 H ,f6.2,1x,f6.2)(7x,O1N3HH A - (O or N) - ,f6.2,1x,f6.2)(7x,Z2ION ZN- Plus 2 ion - ,f6.2,1x,f6.2)(7x,FE FE- Heme Iron - ,f6.2,1x,f6.2)|qqq r|q`rrr s`sss t`ttt u`uuu v`vvv w`www x`xrALA ARG ASN ASP CYS GLN GLU GLY HIS ILE LEU LYS MET PHE PRO SER THR TRP TYR VAL ZN HEM ACE ASH E?E?@E?@E?@E??E??E??(?33?(??(??333?333?@333?@333?@333??333??333?ff????@̌?{.??p=?p=?333??(8x)(6x,ATMTYP = Name associated with particular atom type)(6x,RCOV = Covalent radius of atom type )(6x,RVDW = van der Waals radius of atom type )(7x,ATMTYP Description RCOV RVDW)(7x,------ ---------------------- ------ ------)(7x,C4 C - Tetrahedral - 0 H ,f6.2,1x,f6.2)(7x,C4H C - Tetrahedral - 1 H ,f6.2,1x,f6.2)(7x,C4HH C - Tetrahedral - 2 H ,f6.2,1x,f6.2)(7x,C4HHH C - Tetrahedral - 3 H ,f6.2,1x,f6.2)(7x,C3 C - Trigonal - 0 H ,f6.2,1x,f6.2)(7x,C3H C - Trigonal - 1 H ,f6.2,1x,f6.2)(7x,C3HH C - Trigonal - 2 H ,f6.2,1x,f6.2)(7x,O1 O - Carbonyl - 0 H ,f6.2,1x,f6.2)(7x,O2H O - Hydroxyl - 1 H ,f6.2,1x,f6.2)(7x,O1O2H O - Carboxyl -1/2 H ,f6.2,1x,f6.2)(7x,N4 N - Tetrahedral - 0 H ,f6.2,1x,f6.2)(7x,N4H N - Tetrahedral - 1 H ,f6.2,1x,f6.2)(7x,N4HH N - Tetrahedral - 2 H ,f6.2,1x,f6.2)(7x,N4HHH N - Tetrahedral - 3 H ,f6.2,1x,f6.2)(7x,N3 N - Trigonal - 0 H ,f6.2,1x,f6.2)(7x,N3H N - Trigonal - 1 H ,f6.2,1x,f6.2)(7x,N3HH N - Trigonal - 2 H ,f6.2,1x,f6.2)(7x,S2 S - Divalent - 0 H ,f6.2,1x,f6.2)(7x,S2H S - Sulfhydryl - 1 H ,f6.2,1x,f6.2)(7x,P4 P - Pentavalent - 0 H ,f6.2,1x,f6.2)(7x,O1N3HH A - (O or N) - ,f6.2,1x,f6.2)(7x,Z2ION ZN- Plus 2 ion - ,f6.2,1x,f6.2)(7x,FE FE- Heme Iron - ,f6.2,1x,f6.2)<|`|||<| }`}}} ~`~~~ ` ` ` ` `}UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a)`iiabcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ (a, line--- ,a)ppUNKNOWNUNKNOWNOLD 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)@()()؋()() R()()Œ (/,/,/,/,1##########################################################,#####,/, ##########################################################,#####,/, ##########################################################,#####,/, ### CCP4 ,a3,: ,a17,2x,version ,a,: ,a8,##,/, ##########################################################,#####,/, User: ,a, Run date: ,a8, Run time:,a,/,/,/, Please reference: Collaborative Computational Project,, Number 4. 1994.,/, "The CCP4 Suite: Programs for Protein, Crystallography". Acta Cryst. D50, 760-763.,/,/, as well as any specific reference in the program write-up.,/,/)@( Times: User: ,f9.1,s System: ,f6.1,s Elapsed:,i5,:,i2.2)! !!( ,a,: ,a)  @" `"$@'" #!0123456789+-*/E.e  =, @%( ,a)(
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