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NMAX_R,NMAX,NMIN = ,i5,i5,i5)( N,4x,H,4x,K,4x,L,8x,SINTH,4x,COTTH,6x,PHI,7x, !F!)(i6,3f5.0,4x,3f9.3,g16.4)(1x, NUMBER OF REFLS=,i6)%P%P% P%_P% `P%YP%oP%P%P%P%``P%P%P%`P%`P%aP%P%`P%P%aP%P%P% P%`PPPPPPPPÌPPP@PbPPP}P{PPbP P@P@P@ÌP@P@@P@bP@P@}P@{P@P`2P P P P @P P`PPP P`PPP PP`PPPP P`PPP P(i3,1x,6f8.2,g14.4,g12.4)PXhPPPPPPP`P:PRPPPPP@PPPP@PPPP`P}PPPPP@P`PPPP@PPPPP@PPPP@PP@PP@P=}P={PBPBPBPBPCPEPEPF}PF{P(i3,1x,6f8.2)(Sol_RF,i3,1x,6f8.2,g14.4,f6.2)ŀ@MnP@M nPT@PTPWP( NXmin=,i3,, NYmin=,i3,, NZmin=,i3)@\nP@\P@\P(Number or reflextions = ,i9)_>P``\P``tP``P``P``P_`oP(_struct_keywords.text ,2x,',a,')(_struct.title ,2x,',a,')(_diffrn.ambient_temperature ,a)(_diffrn_radiation.wavelength ,a)(_symmetry.space_group_name_H-M,2x,',a,')(_symmetry.Int_Tables_number ,2x,i5)(_symmetry.cell_setting_number ,2x,i5)( ,i3,2x,a)`dbP`dP`dP`dP`d@P`d@pP`dcP`dpP`d}P`dP`dP`dpP`d P`dqP`dFP`d`P`d~P`dP`dP`dزP`dP`dP`d1P`d@qP`dqP`dqP`dOP`dYP`dP0d1d}3d`dqP`dOP('Resolution :',2F10.2)('Boff,Badd :',2F10.2)('Number of shells :',I7)(' ---- Scaling by Patterson with Boff =',F9.0,' ----')('Number of reflections / & total number/ :',2I8)('Numbers: In file,Sys.abs,Miss,RES_out :',4I8)('Numbers: With_F=<0,With_sig=<0,Nadd,NF000:',4I8)('Resolution :',2F8.3)('Completeness :',F9.3)('F000 :',G14.4)(', :',2G14.4)(',R_stand(F) (/) :',G14.4,F9.3)('_of atomic peak :',G14.4)('Patt_origin_peak,Width_of_peak: P000,D :',2G14.4)('sqrt(P000) :',G14.4)('Corresponding Thermal factor: B_patt= 8p^2*D^2 :',G14.4)('Expected of atomic peaks: _f=D/sqr(2) :',G14.4)('Corresponding B_overall = 8pi^2*_f^2 :',G14.4)('_resol = RESmax/3 :',G14.4)('B_resol = 4*RESmax^2 :',G14.4)('Resolution_effective = _f*2.0*sqrt(2) :',G14.4)('Corresponding thermal factor/4Res_eff^2/ :',G14.4)FF ERROR: in FNORM: wrong name of FILE-F ERROR: in FNORM: can not open FILE-F FS ERROR: in FNORM: number of reflections = 0 ---- Patterson ---- ERROR: in FNORM: read FILE_F(' Shift :',3F8.2)(' TR_TEST: scale,B_scale :',2F10.5)(6F8.4)(I2,') R-factor,Corr/without refinement/:',2F8.4)(' Resmin,Resmax/ for RB refinement / :',2F8.2)(' R-factor,Corr /before refinement/:',2F8.3)(' R-factor,Corr /after refinement/ :',2F8.3)(' scale,B_scale :',2F9.3)(' Boff :',F15.3)('Number of domains,Ncycles :',2I8)(' polar rotation angle CHI :',F8.3)(' !shift! :',F8.3)(' !shift2! :',F8.3)(' scale,B_scale :',2F8.3)(I2)('Sol_TF',A2,1X,I2,3F8.2,3F7.3,F8.2,2F7.3)(' transformation corresponds to :',I2 ,' peak of translation function ')trfn_scr3trfn_scr2trfn_scrtrfn_ftrfn_phtrfn_f3trfn_ph3molrp_scratch_rftmolrp_scratch_rdc Anisotropic scaling , Beta: DOMAIN - 2 alpha beta gamma Xfrac Yfrac Zfrac TF TF/sig Corr alpha beta gamma Xfrac Yfrac Zfrac TF/sig R-fac Corr--- write coordinates of new model to "trfun.crd" ---trfn_scr3.crdtrfn_scr2.crdtrfn_scr.dattrfn_f.dattrfn_ph.dattrfn_f3.dattrfn_ph3.datmolrp_scratch_rdc.dat(A) ERROR: can not open INPUT_FILE (in check_CIF)_cell_symmTables_numbername_H-Mdata_ ERROR: reading error (in check_CIF)('Sol_ Resmin,Resmax :',2F8.2)('Sol_ Boff,Badd :',2F8.2)('Sol_ Boff_scl,Badd_scl :',2F8.2)molrp_scrmolrp_dnsmolrp_fmolrp_ph_mod2molrp_f2--- calc !F(+)-F(-)! ------ calc !Fder-Fobs! ------ generate density for model_2 ------ real fft for model_2 ----DER:-S:-F:-P:--- scaling ----FS:molrp_scr1-DER,MSGA:trfn_scr1.dat(' ERROR: TEST_2: not memory enough for scratch_array: ') ERROR: in TEST_2: can not open SCRATCH-FILE change parameter MEMORY in main_molrep.f or in main_molrep_mtz.f for CCP4 version of MOLREP ERROR: can not open INPUT_Fobs_FILE (in TEST_2)F CALC ERROR: open FILE-FCALC (in TEST_2)PH ERROR: wrong name FILE-PHCALC (in TEST_2) ERROR: open FILE-PHCALC (in TEST_2) ERROR: write to FILE-FCALC (in TEST_2) ERROR: write to FILE-PHCALC (in TEST_2) ERROR: in SCALE_PATT_TR: number of reflections = 0Nmolrp_scr.crd(' between ',F7.1,' and ',F7.1,' (angstrom.).')('BOFF,BADD :',2F8.2)('Shift :',3F8.4)('Shift_m :',3F8.4)('INVER,F000 :',A,' ',A)('N,,sqrt()',I4,2F16.3)(I3,1X,2F16.4)(a,2F8.4,F18.4)(',sqrt()',2F16.3)(',sqrt()',2F16.3) --- rfcoef_00n --- ERROR: in rfcoef_00n: wrong name of file: COEF_MODInput file coef_mod: ERROR: in rfcoef_00n: can not open file: COEF_MODCOEF ERROR: in rfcoef_00n: wrong file type (coef_mod)PATT ERROR: in rfcoef_00n: wrong type of coefficients: "PATT" ERR: RESMIN = RESMAX VOL(rad),VOL(cell): ERROR: rfcoef: wrong index Lmax or Nmax resmax_lim,lindex: WARNING: For this radius integration program uses data included ERROR: RMAX argmax: ERROR: in rfcoef_00n: INDEX-MAX= >--- A00n (model)------ --- ERROR: in rfcoef_00n: wrong name of file: COEF_OBSInput file coef_obs: ERROR: in rfcoef_00n: can not open file: COEF_OBS ERROR: in rfcoef_00n: wrong file type (coef_obs) ERROR: in rfcoef_00n: can not open output file: rfcoef_00n ERROR: in rfcoef_00n: write to output file N B00n A00n_mod CO,CC:trfun_saptf--- peaksrch / SAPTF / ---(' Resmax for calc Fmod:',2F8.2)(' IXmin=',I3,' IXmax=',I3)(' IYmin=',I3,' IYmax=',I3)(' IZmin=',I3,' IZmax=',I3)molrp_srcmolrep1NX,NY,NZ:molrep4molrep_fobmolrep_phmolrep3molrp_scr.datShift_back:('Sol_ Resmin,Resmax :',2F8.2)('Sol_ Boff,Boff_scl:',2F8.2)('Sol_ Badd,Badd_scl:',2F8.2)(' Test of RF solution in P1 :',I4)(' Npeak_table :',I4)(' Rotation angles :',3F8.2)(' Shift :',3F8.3,' (fract)')(' Shift :',3F8.3,' A')('Sol_ ',2I3,3F8.2,3F7.3,2F7.3)(' Shift :',3F8.3) ERR: OPEN INPUT-FILE-FOBS (in TRFUN_C) ERR: resmin = resmaxtrfn_scr1molrep_fp1trfun_dnstrfn_f1trfn_ph1 ERROR: number of peaks in the table = 0. ERROR: wrong name of file TABmolrep theta phi chi Xfrac Yfrac Zfrac R-fac Corr --- best ---(' --- Test of RF solution in P1 ---')('Sol_ ',I3,' ',3F8.2,2F8.4) theta phi chi R-fac Corr ('Number of reflections',I8) ERR: WRONG TYPE OF FILE('Sol_ shift vector :',3F8.2)('Sol_ /fract/ :',3F8.3)('Sol_ Number of models (keyword NMR) :',I4,' (',I2,')')('Sol_ Number of models (NMR) :',I4,' (',I3,')')Sol_INFO: model was corrected (keyword SURF="")Sol_ model was shifted to the origin of coordinate systemmolrp_scr1.crd(' vector /fract/ :',3F14.5)(' vector /ort/ :',3F14.3)(' Origin Patterson peak: P,P/sig :',2F14.3)(' 1 Patterson. peak : p,P/sig :',2F14.3)(' 2 Patterson peak : P,P/sig :',2F14.3)(' 3 Patterson peak : P,P/sig :',2F14.3)(' Peak 1: trans.vector /ort/ :',3F14.3)(' trans.vector /frac/:',3F14.3)(' Peak 2: trans.vector /ort/ :',3F14.3)(' Peak 3: trans.vector /ort/ :',3F14.3)('INFO: translation vector of peak',I2,' will be used.')(' B_overall of Fobs :',F10.3)(' B_limit (corresponds to Sim=0.1) :',F10.3)(' Sim,Badd,Badd_scl :',3F9.2)(' Badd,Badd_scl :',2F9.2)(' Compl,Boff,Boff_scl :',3F9.2)(' Boff,Boff_scl :',2F9.2) ERR: OPEN INPUT-FILE-FOBS WARNING: RES_min < RESMAX_keyword RESMAX = RES_min/2 will be usedINFO: psewdo-translation vector will be used.--- Check Patterson for pseudo-translation --- --- Patterson ---INFO: pseudo-translation is detected.INFO: use keyword: "PST".WARNING: pseudo-translation is not detected.molrp_Fobs_diff--- rfcoef for model (Lmax=10) --- ERROR: number of peaks of SAPT function = 0Lmax,RESlim:--- Phased Rotation function (Lmax=10)--- alpha beta gamma theta phi chi PRf SAPTF--- rfres ---('Sol_ 1->2 Isym,TPC,D,Dort,Dpar',I3,I3,3F8.2,3F6.1) ERROR: OPEN INPUT_FILE ERR: OPEN OUTPUT_FILEIsym,Ipt: ABG: TFC: SH : TFC(1->2) : d,ort,par : ERR: READ INPUT_FILE ERR: WRITE OUTPUT_FILE ERR: N-ATOMS = 0('Sol_RF ',I3,1X,3F8.2)('Sol_RF2',I3,1X,3F8.2)('Sol_ Boff,Badd :',2F8.2)('Sol_ Boff_scl,Badd_scl :',2F8.2)(' Npeak_selfRF :',I4)('Sol_ Radius_giration :',F8.3)(' Radius_max :',F8.3)('Sol_ Chi,Delta :',2F8.3)('Sol_ Dist_min,max,Dpar_max :',3F10.3)('Sol_--- First monomer search ---')('Sol_best Ipeak:',I4,' Rfac:',F7.3,' Cc:',F7.3)('--- read and rotate of model-1 IR1:',I4,' ---')('--- read and rotate of model-2 IR2',I3,' Is',I3,'(IR1' ,I3,' Isrf',I3,')---')(' Rotation angles-1 :',3F8.2)(' Rotation angles-2 :',3F8.2)(' scale2,B_scale2 :',2F8.3)(' Packing Function: ',F6.2,F6.2)('Sol_STF',I3,1X,3F8.3,G14.4,F6.2)(' scale12,B_scale12 :',2F8.3)('Sol_',6I4,5X,3F6.3,F6.2,F6.2,1X,2F7.3)('Sol_ ',3F8.2,3F8.2,3F7.3)('Sol_ ',3F7.1,3X,3F7.3,2X,3F6.1)('Sol_',4I4,8X,1X,18X,12X,1X,' - -')('Sol_best',6I4,1X,3F6.3,F6.2,F6.2,1X,2F7.3)('Sol_best',3F7.1,3X,3F7.3,2X,3F6.1)('Sol_best',24X,3F7.3)('Sol_',11X,'now number of found monomers:',I5)('Sol_',11X,'Final number of monomers:',I5)('Sol_',11X,' + second fixed model')('Sol_--- Last monomer search ---')Sol_ Sol_--- Multi-copy Search ---trfun_dns3trfun_dns1trfun_dns2trfn_besttrfn_mod1trfn_mod2trfn_mod12trfn_f_pktrfn_ph_pktrfn_f2trfn_ph2trfn_f2_pktrfn_ph2_pktrfn_fotrfn_photrfn_fo_pktrfn_pho_pktrfun_packtrfun_trntrfn_fctrfn_phctrfn_monmolrep_srf.tabtrfn_fontrfn_f2ntrfn_fntrfn_f12trfn_ph12trfn_f12_pktrfn_ph12_pktrfn_f_p1trfn_ph_p1molrp_diff.dat --- input peaks of Rotation Function ---Sol_ alpha beta gamma --- input peaks of Rotation Function-2 --- ERROR: number of peaks of self rotation function = 0 ERROR: DYAD: COEF_FFT: Patterson for Fobs ERROR: DYAD: COEF_FFTtrfunSol_bestSol_ WARNING: no solution was foundSol_--- Dyad Search ---Sol_Sol_ R1 R2 Rs Rslf STF TF Shift_1 PFmax PFmin Rfac Corr--- sfvsum ------ TRF_PACK_TRANS --- --- peaks of Special-Translation Function ---Sol_STF vector 1->2 f f/sigma-- TRF_PRECALC_MOD2 ----- TRF_PACK_TRANS ----- TR_TEST_2 ---Sol_ angles_1 angles_2 shift_2Sol_ Rot1->2 Dyad_vector dist d_ort d_par ERROR: no NCS related peaksSol_best R1 R2 Rs Rslf STF TF Shift_1 PFmax PFmin Rfac CorrSol_best Rot1->2 Dyad_vector dist d_ort d_parSol_best Shift_2Sol_ WARNING: can not find more solution ERROR: OPEN INPUT-FILE-FOBS (in TRFUN) ERROR: number of peaks of special translation function = 0trfn_best.crdtrfn_mod1.crdtrfn_mod2.crdtrfn_mod12.crdtrfn_f_pk.dattrfn_ph_pk.dattrfun_dns1.dattrfun_dns2.dattrfun_dns3.dattrfn_f2.dattrfn_ph2.dattrfn_f2_pk.dattrfn_ph2_pk.dattrfn_fo.dattrfn_pho.dattrfn_fo_pk.dattrfn_pho_pk.dattrfn_fc.dattrfn_phc.dattrfn_mon.crdtrfn_scr.crdtrfn_scr1.crdtrfn_fon.dattrfn_f2n.dattrfn_fn.dattrfn_f12.dattrfn_ph12.dattrfn_f12_pk.dattrfn_ph12_pk.dattrfn_dns9trfn_scr9 ERROR: in TRF_PRECALC_MOD: wrong file name F ERROR: in TRF_PRECALC_MOD: wrong file name PH ERROR: in TRF_PRECALC_MOD: wrong file name F_PK--- DENS2F_NEW ---NMR,NMR_INP:trfn_dns9.dattrfn_scr9.dat ABG1: ABG2: TFC12: TFC(1->2):('Dist for peak ',I4,' :',3G16.4) ERROR: in TRF_PRECALC_MOD2: wrong file name F1 ERROR: in TRF_PRECALC_MOD2: wrong file name F1_PK ERROR: in TRF_PRECALC_MOD2: wrong file name F2 ERROR: in TRF_PRECALC_MOD2: wrong file name F2_PK ERROR: in TRF_PRECALC_MOD2: wrong file name F12 ERROR: in TRF_PRECALC_MOD2: wrong file name F12_PK--- SFVSUM ------ SFVSUM(pack) ---trf_scr2.datSol_A --- input peaks of Self-Rotation Function ---Sol_ theta phi chi alpha beta gamma Rf Rf/sigmacrossrt_fcrossrt_f.dat(' Ratio of Eigen values :',3F8.4)(' scale,B_scale :',2F8.3)crossrt_scr9--- anisothermal correction of Fmod --- Anisotropic distribution of Structure Factors:crossrt_scr9.datcrossrt_al1crossrt_al2crossrt_al3Minimal grid spacing for calculation SF:--- generate density for Packing function ------ generate density --- SUM_EL,ZCENTRE,INVER: IVAR:--- Packing function ---('RESOLUTION MIN,MAX ',2F7.2)(3I4,1X,F14.3,1X,F12.3)(3I4,1X,F14.3)(F14.3)(F8.3,1X,F6.3)(F8.3) ERR: OPEN FILE-F-1 ERR: OPEN FILE-2 ERR: OPEN FILE-PH ERR: OPEN FILE-OUTPUT ERR: READ FILE_1 ERR: READ FILE_2 ERR: READ FILE_PH ERROR: number of reflections = 0('data_structure_',A)('_database_2.database_id',2X,A)('_database_2.code_PDB ',2X,A)('_database_2.code_NDB ',2X,A)('_struct_keywords.entry_id',2X,A)('_struct.entry_id',2X,A)('_database_PDB_rev.num 1')('_database_PDB_rev.date_original',2X,A)('_diffrn.entry_id ',2X,A)('_diffrn_radiation.entry_id ',2X,A)('_cell.entry_id ',2X,A)('_cell.length_a ',2X,F8.3)('_cell.length_b ',2X,F8.3)('_cell.length_c ',2X,F8.3)('_cell.angle_alpha',2X,F8.3)('_cell.angle_beta ',2X,F8.3)('_cell.angle_gamma',2X,F8.3)('_cell.formula_units_Z ?')('_symmetry.entry_id ',2X,A)('loop_')('_symmetry_equiv.id')('_symmetry_equiv.pos_as_xyz')(I1)(I3)_database_PDB.codenamedatecompndremark_resolutionremark_R_factormodel_cell.length_a_cell.length_b_cell.length_c_cell.angle_alpha_cell.angle_beta_cell.angle_gamma_symmetry.space_group_name_H-M_symmetry.Int_Tables_number_symmetry.cell_setting_number_symmetry_equiv.pos_as_xyz?XXXX XXXX1/21/41/33/41/62/35/6 , _refln.index_h_refln.index_k_refln.index_l_refln.F_meas_au_refln.F_meas_au_sigma_refln.F_calc_refln.phase_calc_refln.fom_refln.status@?@@?@@@?@?@@??ư>@@@@@@6?@@@@@@@@@@@@@@@@? ܥL@6?@'7?>A75 #=w+2> #<@3.???_p0>??4C= #?375?>>'775.A?4C??a ;?/'<?'7@> #<3?a ;'7@fff??a ;'7@75'775a ;?3?@'7>8=?8?@@C7533s?>fff?o'7@ #\?u>> ף>{>p=?\B?(> +>(?+?}?U?U?X ⍀ PFX ⍀ P|FX ⍀ PbFXq ⍀q PHFX[ ⍀[ P.FXE ⍀E PFX/ ⍀/ PEX ⍀ PEX ⍀ PEX ⍀ PEX ⍀ PEX ⍀ PxEX ⍀ P^EX ⍀ PDEX ⍀ P*EXi ⍀i PEXS ⍀S PDX= ⍀= PDX' ⍀' PDX ⍀ PDX ⍀ PDX ⍀ PtDX ⍀ PZDX ⍀ P@DX ⍀ P&DX ⍀ P DXw ⍀w PCXa ⍀a PCXK ⍀K PCX5 ⍀5 PCX ⍀ PCX ⍀ PpCX ⍀ PVCX ⍀ PX+⍀+P>X⍀P>X⍀P>X⍀P>X⍀Pv>X⍀P\>X⍀PB>X⍀P(>X{⍀{P>Xe⍀eP=XO⍀OP=X9⍀9P=X#⍀#P=X ⍀ P=X⍀Pr=X⍀PX=X⍀P>=X⍀P$=X⍀P =X⍀P<Xs⍀sP<X]⍀]P<XG⍀GP<X1⍀1P<X⍀Pn<X⍀PT<X⍀P:<X⍀P <X⍀P<X⍀P;X⍀P;X⍀P;Xk⍀kP;XU⍀UP;X?⍀?Pj;X)⍀)PP;X⍀P6;X⍀P;X⍀P;X⍀P:X⍀P:X⍀P:X⍀P:Xy⍀yP:Xc⍀cPf:XM⍀MPL:X7⍀7P2:X!⍀!P:X ⍀ P9X⍀P9X⍀P9X⍀P9X⍀P9X⍀P|9X⍀Pb9Xq⍀qPH9X[⍀[P.9XE⍀EP9X/⍀/P8^xƹ.Hb|ʺ2Lfλ6PjҼ :Tnֽ $>Xrھ(B\vĿ޿,F`z0Jd~4Nh8Rl"<Vp 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