problem in modelling
hi all am having a problem in modelling a protein, plz help
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HI ALL Iam modelling a protein in which iam encountering the errors as shown in the below log file. i have tried all hte possible things, but couldnt get the output. i have checked even the pdb files for the residues numbering and if any missing residues are present. but still couldnt model it. plz help.
TOP_________> 116 756 CALL ROUTINE = 'model'
TOP_________> 117 419 CALL ROUTINE = 'getnames'
TOP_________> 118 534 STRING_IF STRING_ARGUMENTS = MODEL 'undefined', OPERATION; = 'EQ', THEN = 'STRING_OPERATE OPERATION = CONCATENA; TE, STRING_ARGUMENTS = SEQUENCE .ini, RESULT = MODEL'
TOP_________> 119 535 STRING_IF STRING_ARGUMENTS = CSRFILE 'undefined', OPERATI; ON = 'EQ', THEN = 'STRING_OPERATE OPERATION = CONCATE; NATE, STRING_ARGUMENTS = SEQUENCE .rsr, RESULT = CSRFILE; '
TOP_________> 120 536 STRING_OPERATE OPERATION = 'CONCATENATE', ; STRING_ARGUMENTS = SEQUENCE '.sch', RESULT = SCHFILE
TOP_________> 121 537 STRING_OPERATE OPERATION = 'CONCATENATE', ; STRING_ARGUMENTS = SEQUENCE '.mat', RESULT = MATRIX_FI; LE
TOP_________> 122 538 SET ROOT_NAME = SEQUENCE
TOP_________> 123 539 RETURN
TOP_________> 124 420 CALL ROUTINE = 'homcsr'
TOP_________> 125 112 READ_ALIGNMENT FILE = ALNFILE, ALIGN_CODES = KNOWNS SEQUE; NCE
Dynamically allocated memory at amaxseq [B,kB,MB]: 145831 142.413 0.139 openf5__224_> Open 20 OLD SEQUENTIAL alignm.ali
Dynamically allocated memory at amaxbnd [B,kB,MB]: 8701803 8497.854 8.299 openf5__224_> Open 20 OLD SEQUENTIAL alignm.ali
Read the alignment from file : alignm.ali Total number of alignment positions: 357
# Code #_Res #_Segm PDB_code Name ------------------------------------------------------------------------------- 1 2PIA 157 1 2PIA Oxido 2 1GVH 50 1 1GVH oxido 3 1TVC 64 1 1TVC oxidored 4 1TXC 34 1 1TXC oxidored 5 1KRH 43 1 1KRH Oxidored 6 1QGA 38 1 1QGA oxidored 7 1H42 45 1 1H42 ZNFING 8 1FNC 48 1 1FNC ZNFING 9 2PDA 92 1 2PDA Oxido 10 1RFK 88 1 1RFK ZNFING 11 reduct 350 1 reduct TOP_________> 126 113 STRING_IF STRING_ARGUMENTS = TOP_VERSION 'accelrys', OPER; ATION = 'ne', THEN = 'GO_TO __ACCELRYS1'
TOP_________> 127 117 CHECK_ALIGNMENT
check_a_343_> >> BEGINNING OF COMMAND openf5__224_> Open 11 OLD SEQUENTIAL ./\2PIA.pdb openf5__224_> Open 11 OLD SEQUENTIAL ./\1GVH.pdb openf5__224_> Open 11 OLD SEQUENTIAL ./\1TVC.pdb openf5__224_> Open 11 OLD SEQUENTIAL ./\1TXC.pdb openf5__224_> Open 11 OLD SEQUENTIAL ./\1KRH.pdb rdabrk__290E> Number of residues in the alignment and pdb files are different: 43 33 For alignment entry: 5 recover____E> ERROR_STATUS >= STOP_ON_ERROR: 1 1
Dynamically allocated memory at finish [B,kB,MB]: 8703453 8499.466 8.300 Starting time : 2005/09/22 15:44:22.046 Closing time : 2005/09/22 15:44:23.250 Total CPU time [seconds] : 1.20
>P1;2PIA StructureX:2PIA :8: :164: :Oxido:HUM: : FLRLKIASKEKIARD--IWSFELTDPQGAPLPPFEAGANLTVAVPNGS---RRTYSLCNDS QERNRYVIAVKRDSNGRGGSISFIDDTSEGDAVEVSLPRNEF---PLDKRAKSFILVAGGI GITPMLSMARQ-LR--AEGLRSFRLYYLTRDPEGTAFFDELTS--DEW------------- ------------------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------* >P1;1GVH StructureX:1GVH :212: A :261:A :oxido:uk2: : ------------------------------------------------------------P D-GKGYRIAVKREEGGQVSNWLH-NHANVGDVVKLVAPAGDFFMAVADDTP---------- ------------------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------* >P1;1TVC StructureX:1TVC :45:A:108:A :oxidored:uk3: : ---------------------------------FEPGQFMDLT--IPGTDVSRSYSPANLP NPEGRLEFLIRVLPEGRFSDYLRNDARVGQVLSVKGPL----------------------- ------------------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------* >P1;1TXC StructureX:1TXC :216:A:249:A :oxidored:uk3: : ------------------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------------- ----------------------------------LCGPPGMID-AACELVRSRGIPGEQVF FEKF---LPSG-------------------------------------------------- ------------------------------------------------------* >P1;1KRH StructureX:1KRH :295:B: 327:B :Oxidored:uk4: : ------------------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------------- ----------------------WLNGGEVDV--YLCGPVPMVE-AVRSWLDTQGIQPANFL FEKFSAN------------------------------------------------------ ------------------------------------------------------* >P1;1QGA StructureX:1QGA :194:A :231:A :oxidored:uk6: : ------------------------------------------------------------- ------------------------------------------------------------- ------------------------LFLGVPTSSSLLYKEEFEKMKEKAPENFRLDFAVSRE Q------------------------------------------------------------ ------------------------------------------------------------- ------------------------------------------------------* >P1;1H42 StructureX:1H42 :190:A :235:A :ZNFING:HUM: : ------------------------------------------------------------- ------------------------------------------------------------- ------------------------LVFGVPTTPNILYKEELEEIQQKYPDNFRLTYAISRE QKNPQ--GGR--------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------* >P1;1FNC StructureX:1FNC :234: :281: :ZNFING:HUM: : ------------------------------------------------------------- ------------------------------------------------------------- ----------------------------------------------------------SRE QTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYVYMCGLKG-MEKGI--------------- ------------------------------------------------------------- ------------------------------------------------------* >P1;2PDA StructureX:2PDA :229: :320: :Oxido:HUM: : ------------------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------------- ------------------NTNARENTPFTVRLSRSGTSFEIPANRS--ILEVLRDANVRVP SSCESGTCGSCKTALCSGEADH-RDMVLRDDE--KGTQIMVCVSRAKSAELVLD* >P1;1RFK StructureX:1RFK :204: B :291:B :ZNFING:HUM: : ------------------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------------- --------------------------KVTLINEAEGLNKTIEVPDDQYILDAAEEAGIDLP YSCRAGACSTCAGKLISGTVDQSDQSFLDDDQIEAGYVLT-CVAYPTSDCVIET* >P1;reduct Sequence:reduct:1::350::::: FHDMRVASVRPETRDAIVVTFDVP-PSLADSFHYAPGQHLTLRTEIGGEDVRRSYSICSGA D-ERALRIAIKRVHGGLFSNWAN-DFMKPGVSVEVMPPSGHFGVAPDPQHHRNYAAFAAGS GITPILSQIKTILA--AEQGSRFTLVYGNRSSSSVMFREELADLKDQYGERLNLVHVLSRE QQDIELFNGRIDRERCDALLTRWIDAKRID-VAFICGPMDMME-AVSASLQAHGVAKSAIK MELFATSLPKGPRPVHSHPVKGTEDCEVTVIQDGRVRQFTMPKNRDS-VLDAGLGQGIEMP YSCKGGVCSTCRCKVIDGEVDHDTNFALEDYEIARGFRLS-CQSYPVTDKLVLD*
# A sample TOP file for fully automated comparative modeling
INCLUDE # include MODELLER routines
SET ATOM_FILES_DIRECTORY = './:../HYPO' # directory with input atom files
SET ALNFILE = 'alignm.ali' # input file w/ templates and target
SET KNOWNS = '2PIA' '1GVH' '1TVC' '1TXC' '1KRH' '1QGA' '1H42' '1FNC' '2PDA' '1RFK' # templates' PDB codes
SET SEQUENCE = 'reduct' # target code
SET STARTING_MODEL = 1
SET ENDING_MODEL = 3
SET HETATM_IO = ON
SET OUTPUT_CONTROL = 1 1 1 1 1
CALL ROUTINE = 'model' # get alignment and a model
rathankar rao wrote: > am having a problem in modelling a protein, plz help ... > rdabrk__290E> Number of residues in the alignment and pdb files are different: 43 33 > For alignment entry: 5
Just like Modeller is telling you, your alignment has a different number of residues in it than the PDB file does. The 5th entry in your alignment is 1krh, which your alignment gives as:
StructureX:1KRH :295:B: 327:B :Oxidored:uk4: : ------------------------------------------------------------- ------------------------------------------------------------- ------------------------------------------------------------- ----------------------WLNGGEVDV--YLCGPVPMVE-AVRSWLDTQGIQPANFL FEKFSAN------------------------------------------------------ ------------------------------------------------------*
You have told Modeller to read residues 295 through 327 from the PDB file, i.e. 33 residues. But your alignment has 43 residues in it. You need to either remove 10 residues from the alignment, or change either 295 or 327 in the header.
Ben Webb, Modeller Caretaker
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Modeller Caretaker
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rathankar rao