XPLOR-NIH version 2.9.5 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: [unknown] on: x86/Linux at: 04-Jun-04 10:28:23 X-PLOR>remarks test file xpat.inp X-PLOR>remarks By Axel T. Brunger X-PLOR> X-PLOR>{* ===================== *} X-PLOR>{* test expansion option *} X-PLOR>{* ===================== *} X-PLOR>xrefin XREFINE> reset XREFIN: symmetry operators set to P1, all reciprocal and real space data scratched, atom scatter factors scratched. XREFINE> resolution 1.0 30. XREFINE> a=16.00 b=16.00 c=8.00 alpha=90.0 beta=90.00 gamma=120.0 XREFINE> reflection REFLection> index 0 6 0 fobs 60. phase 40. fom 0.3 fcalc 1. 2. XRRR2: 4 new reflections have been added. XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-x,y+1/2,-z) XREFINE> expand XREDUC: mapping reflections into standard asymmetric unit. XEXPA2: 3 new reflections have been generated. XREFINE> hermitian=true XREFINE> write reflection fobs fcalc fpart weight sigma fom end XREDUC: mapping reflections into standard asymmetric unit. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 7 NREFlection= 7 ANOMalous=FALSe { equiv. to HERMitian=TRUE} DECLare NAME=FOBS DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FCALC DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FPART DOMAin=RECIprocal TYPE=COMP END DECLare NAME=WEIGHT DOMAin=RECIprocal TYPE=REAL END DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END DECLare NAME=FOM DOMAin=RECIprocal TYPE=REAL END INDE 0 6 0 FOBS= 60.000 40.000 FCALC= 1.000 2.000 FPART= 0.000 0.000 WEIGHT= 1.000 SIGMA= 0.000 FOM= 0.300 INDE 1 -2 3 FOBS= 40.000 270.000 FCALC= 2.000 357.000 FPART= 0.000 0.000 WEIGHT= 1.000 SIGMA= 0.000 FOM= 0.500 INDE 1 2 3 FOBS= 40.000 90.000 FCALC= 2.000 3.000 FPART= 0.000 0.000 WEIGHT= 1.000 SIGMA= 0.000 FOM= 0.500 INDE 2 -3 4 FOBS= 30.000 120.000 FCALC= 3.000 176.000 FPART= 0.000 0.000 WEIGHT= 1.400 SIGMA= 0.000 FOM= 0.400 INDE 2 3 4 FOBS= 30.000 60.000 FCALC= 3.000 4.000 FPART= 0.000 0.000 WEIGHT= 1.400 SIGMA= 0.000 FOM= 0.400 INDE 3 -4 5 FOBS= 20.000 310.000 FCALC= 4.000 355.000 FPART= 0.000 0.000 WEIGHT= 1.000 SIGMA= 0.000 FOM= 0.300 INDE 3 4 5 FOBS= 20.000 50.000 FCALC= 4.000 5.000 FPART= 0.000 0.000 WEIGHT= 1.000 SIGMA= 0.000 FOM= 0.300 XREFINE> ? ---------------------------diffraction-data----------------------------------- | a= 16.00, b= 16.00, c= 8.00, alpha= 90.00, beta= 90.00, gamma=120.00 | ANOMalous=FALSe [equiv. to HERMitian=TRUE] | First group of symmetry operators: | ---------------------------------- | SYMMetry=(X,Y,Z) | #Fobs= 7, allocation= 200 | Fobs-min= 20.00, Fobs-max= 60.00, resolution range: 2.53 to 1.31 | Hmax= 3 Kmax= 6 Lmax= 5 Hmin= 0 Kmin= -4 Lmin= 0 | #atomic scattering factor types= 0 ------------------------------------------------------------------------------ ------------------------refinement-parameters--------------------------------- | Fobs-min= 0.00, Fobs-max= 10000000000.00, resolution range: 30.00 to 1.00 | #atoms contributing to Fcalc= 0 | Weight-A= 1.00 , Weight-P= 0.00 TOLErance= 0.500 | The FFT method will be used | TARGet=RESI | The target is the residual with optimum Fobs/Fcalc scale factor ------------------------------------------------------------------------------ XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-x,y+1/2,-z) XREFINE> write reflection fobs fcalc fpart weight sigma fom end XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 3 reflections have been deleted. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 4 NREFlection= 4 ANOMalous=FALSe { equiv. to HERMitian=TRUE} DECLare NAME=FOBS DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FCALC DOMAin=RECIprocal TYPE=COMP END DECLare NAME=FPART DOMAin=RECIprocal TYPE=COMP END DECLare NAME=WEIGHT DOMAin=RECIprocal TYPE=REAL END DECLare NAME=SIGMA DOMAin=RECIprocal TYPE=REAL END DECLare NAME=FOM DOMAin=RECIprocal TYPE=REAL END INDE 0 6 0 FOBS= 60.000 40.000 FCALC= 1.000 2.000 FPART= 0.000 0.000 WEIGHT= 1.000 SIGMA= 0.000 FOM= 0.300 INDE 1 2 3 FOBS= 40.000 90.000 FCALC= 2.000 3.000 FPART= 0.000 0.000 WEIGHT= 1.000 SIGMA= 0.000 FOM= 0.500 INDE 2 3 4 FOBS= 30.000 60.000 FCALC= 3.000 4.000 FPART= 0.000 0.000 WEIGHT= 1.400 SIGMA= 0.000 FOM= 0.400 INDE 3 4 5 FOBS= 20.000 50.000 FCALC= 4.000 5.000 FPART= 0.000 0.000 WEIGHT= 1.000 SIGMA= 0.000 FOM= 0.300 XREFINE> ? ---------------------------diffraction-data----------------------------------- | a= 16.00, b= 16.00, c= 8.00, alpha= 90.00, beta= 90.00, gamma=120.00 | ANOMalous=FALSe [equiv. to HERMitian=TRUE] | First group of symmetry operators: | ---------------------------------- | SYMMetry=(X,Y,Z) | SYMMetry=(-X,Y+1/2,-Z) | #Fobs= 4, allocation= 200 | Fobs-min= 20.00, Fobs-max= 60.00, resolution range: 2.38 to 1.31 | Hmax= 3 Kmax= 6 Lmax= 5 Hmin= 0 Kmin= 0 Lmin= 0 | #atomic scattering factor types= 0 ------------------------------------------------------------------------------ ------------------------refinement-parameters--------------------------------- | Fobs-min= 0.00, Fobs-max= 10000000000.00, resolution range: 30.00 to 1.00 | #atoms contributing to Fcalc= 0 | Weight-A= 1.00 , Weight-P= 0.00 TOLErance= 0.500 | The FFT method will be used | TARGet=RESI | The target is the residual with optimum Fobs/Fcalc scale factor ------------------------------------------------------------------------------ XREFINE>end X-PLOR> X-PLOR> X-PLOR> X-PLOR>parameter @TOPPAR:param19.pro end ASSFIL: file /home/schwitrs/xplor/toppar/param19.pro opened. PARRDR>remark - parameter file PARAM19 - PARRDR>remark PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974) PARRDR>remark TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976) PARRDR>remark JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1 PARRDR> PARRDR>set echo=false end PARRDR> end X-PLOR> X-PLOR>{* read a ca trace *} X-PLOR>struc STRUcture>PSF XPLOR: current counts (number in parenthesis is maximum) NATOM= 3(MAXA= 200) NBOND= 0(MAXB= 100) NTHETA= 0(MAXT= 100) NGRP= 2(MAXGRP= 100) NPHI= 0(MAXP= 100) NIMPHI= 0(MAXIMP= 100) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 0(MAXNB= 100) STRUcture>end X-PLOR> X-PLOR>coor COOR>ATOM 1 CA LYS 1 7.000 5.000 4.000 1.00 15.00 COOR>ATOM 2 CA LYS 2 1.400 6.200 18.000 1.00 15.00 X-PLOR> X-PLOR>{* another test for expansion (space group P6322) *} X-PLOR>xrefin XREFINE> reset XREFIN: symmetry operators set to P1, all reciprocal and real space data scratched, atom scatter factors scratched. XREFINE> a=16.00 b=16.00 c=8.00 alpha=90.0 beta=90.00 gamma=120.0 XREFINE> SCATter ( chemical C* ) SELRPN: 3 atoms have been selected out of 3 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> method=fft lookup=false XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z+2/3) XREFINE> symmetry=(-x+y,-x,z+1/3) XREFINE> symmetry=(-x,-y,z) XREFINE> symmetry=(y,-x+y,z+2/3) XREFINE> symmetry=(x-y,x,z+1/3) XREFINE> symmetry=(y,x,-z+2/3) XREFINE> symmetry=(x-y,-y,-z) XREFINE> symmetry=(-x,-x+y,-z+1/3) XREFINE> symmetry=(-y,-x,-z+2/3) XREFINE> symmetry=(-x+y,y,-z) XREFINE> symmetry=(x,x-y,-z+1/3) XREFINE> fft XFFT> prime=5 avoid=2 XFFT> end XREFINE> nreflections=1000 XREFIN: allocating space for 1000 reflections. XREFINE> resolution 3.0 10. XREFINE> XREFINE> generate XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 22 new reflections have been generated. XREFINE> update XREDUC: mapping reflections into standard asymmetric unit. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 22 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 16, 16, 8] and sublattice [ 16( 17), 16( 17), 8] XREFINE> do (fobs=fcalc) DO> do (fom=1.0) XRTEST: number of selected reflections 22 Total of 22 structure factor elements were selected. DO> wa=1. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 22 Total of 22 structure factor elements were selected. XREFINE> wp=1. XREFINE> update print target XRTEST: number of selected reflections 22 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 16, 16, 8] and sublattice [ 16( 17), 16( 17), 8] XRTEST: number of selected reflections 22 TRRESI: Fobs/Fcalc scale= 1.000 R= 0.000 TRRESI: = 0.000 = 1.000 corr.= 0.000 = 0.000 XREFINE> map WRITe MAP> extend=molecule WRITe MAP> selection=( id 1 ) SELRPN: 1 atoms have been selected out of 3 WRITe MAP> output=OUTPUT WRITe MAP> end XMAPX: map will be scaled. XMAPX: old syntax: may result in excessive memory usage. Use do (map1=ft(fcalc+fpart)) ( {e.g., 50>d>2 } ) write map from=map1 ...{as in old map syntax} XMAPASU: using grid [ 16, 16, 8] and sublattice [ 16, 16, 8] XRTEST: number of selected reflections 22 XMAPX: extend NA=( 16 8 12) NB=( 16 4 8) NC=( 8 2 6) XMAPX: ave. density (real) in unit cell= 0.00000 sigma= 0.16714 e/A^3 2 !NTITLE REMARKS FILENAME="OUTPUT" REMARKS DATE:04-Jun-04 10:28:23 created by user: [unknown] 16 8 12 16 4 8 8 2 6 0.16000E+02 0.16000E+02 0.80000E+01 0.90000E+02 0.90000E+02 0.12000E+03 ZYX XMAPX: real part of section # 0 ave. dens.= 0.07808 sigma= 0.20043 e/A^3 0 0.43700E+00 0.18347E+01 0.20167E+01 0.20581E+00-0.14907E+01-0.27296E+00 0.62956E+00 0.20253E+01 0.13653E+01-0.10591E+01-0.61273E+00-0.18876E+00 0.99289E+00 0.17360E+01 0.52512E+00-0.14808E+01-0.37009E+00 0.72234E+00 0.13148E+01 0.12550E+01-0.20771E+01-0.74562E+00 0.14190E+01 0.19938E+01 0.15036E+01 XMAPX: real part of section # 1 ave. dens.= 0.06884 sigma= 0.20433 e/A^3 1 0.16103E+01 0.17816E+01 0.98727E+00-0.11018E+01-0.20974E+01 0.14247E+01 0.11263E+01 0.18310E+01 0.13173E+01-0.37332E+00 0.81209E+00 0.14557E+00 0.71297E+00 0.19783E+01 0.18345E+01-0.85296E+00-0.66328E+00-0.40392E+00 0.68207E+00 0.20659E+01-0.18774E+01-0.12811E+01-0.37739E+00 0.77845E-01 0.93695E+00 XMAPX: real part of section # 2 ave. dens.= 0.10163 sigma= 0.18863 e/A^3 2 0.27032E+00-0.13142E+00 0.69701E-01-0.13142E+00 0.27032E+00 0.19889E+01 0.11554E+01 0.15319E+01 0.15319E+01 0.11554E+01 0.17823E+01 0.16281E+01 0.17325E+01 0.20627E+01 0.17325E+01-0.88747E+00 0.42009E+00 0.10046E+01 0.10664E+01 0.10664E+01-0.25907E+01-0.15780E+01-0.47440E-01 0.18981E+00 -0.90718E-01 XMAPX: real part of section # 3 ave. dens.= 0.09881 sigma= 0.23000 e/A^3 3 -0.20974E+01-0.11018E+01 0.98727E+00 0.17816E+01 0.16103E+01-0.74740E+00 -0.37332E+00 0.13173E+01 0.18310E+01 0.11263E+01-0.18559E+00 0.72803E+00 0.18345E+01 0.19783E+01 0.71297E+00-0.15203E+01 0.63667E+00 0.22401E+01 0.20659E+01 0.68207E+00-0.25645E+01-0.94275E+00 0.16797E+01 0.21643E+01 0.93695E+00 XMAPX: real part of section # 4 ave. dens.= 0.04636 sigma= 0.21691 e/A^3 4 -0.14907E+01 0.20581E+00 0.20167E+01 0.18347E+01 0.43700E+00-0.22000E+01 -0.10591E+01 0.13653E+01 0.20253E+01 0.62956E+00-0.16934E+01-0.11817E+01 0.52512E+00 0.17360E+01 0.99289E+00-0.14173E+01-0.57146E+00 0.51527E+00 0.12550E+01 0.13148E+01-0.14832E+01-0.56009E+00 0.89008E+00 0.13445E+01 0.15036E+01 -9999 0.6359E-11 0.1671E+00 XREFINE> XREFINE> expand XEXPA2: 212 new reflections have been generated. XREFINE> hermitian=true XREFINE> XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z+2/3) XREFINE> symmetry=(-x+y,-x,z+1/3) XREFINE> symmetry=(-x,-y,z) XREFINE> symmetry=(y,-x+y,z+2/3) XREFINE> symmetry=(x-y,x,z+1/3) XREFINE> symmetry=(y,x,-z+2/3) XREFINE> symmetry=(x-y,-y,-z) XREFINE> symmetry=(-x,-x+y,-z+1/3) XREFINE> symmetry=(-y,-x,-z+2/3) XREFINE> symmetry=(-x+y,y,-z) XREFINE> symmetry=(x,x-y,-z+1/3) XREFINE> XREFINE> update print target XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 212 reflections have been deleted. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 22 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 16, 16, 8] and sublattice [ 16( 17), 16( 17), 8] XRTEST: number of selected reflections 22 TRRESI: Fobs/Fcalc scale= 1.000 R= 0.000 TRRESI: = 0.000 = 1.000 corr.= 0.000 = 0.000 XREFINE> XREFINE> map WRITe MAP> extend=molecule WRITe MAP> selection=( id 1 ) SELRPN: 1 atoms have been selected out of 3 WRITe MAP> output=OUTPUT WRITe MAP> end XMAPX: map will be scaled. XMAPX: old syntax: may result in excessive memory usage. Use do (map1=ft(fcalc+fpart)) ( {e.g., 50>d>2 } ) write map from=map1 ...{as in old map syntax} XMAPASU: using grid [ 16, 16, 8] and sublattice [ 16, 16, 8] XRTEST: number of selected reflections 22 XMAPX: extend NA=( 16 8 12) NB=( 16 4 8) NC=( 8 2 6) XMAPX: ave. density (real) in unit cell= 0.00000 sigma= 0.16714 e/A^3 2 !NTITLE REMARKS FILENAME="OUTPUT" REMARKS DATE:04-Jun-04 10:28:23 created by user: [unknown] 16 8 12 16 4 8 8 2 6 0.16000E+02 0.16000E+02 0.80000E+01 0.90000E+02 0.90000E+02 0.12000E+03 ZYX XMAPX: real part of section # 0 ave. dens.= 0.07808 sigma= 0.20043 e/A^3 0 0.43700E+00 0.18347E+01 0.20167E+01 0.20581E+00-0.14907E+01-0.27296E+00 0.62956E+00 0.20253E+01 0.13653E+01-0.10591E+01-0.61273E+00-0.18876E+00 0.99289E+00 0.17360E+01 0.52512E+00-0.14808E+01-0.37009E+00 0.72234E+00 0.13148E+01 0.12550E+01-0.20771E+01-0.74562E+00 0.14190E+01 0.19938E+01 0.15036E+01 XMAPX: real part of section # 1 ave. dens.= 0.06884 sigma= 0.20433 e/A^3 1 0.16103E+01 0.17816E+01 0.98727E+00-0.11018E+01-0.20974E+01 0.14247E+01 0.11263E+01 0.18310E+01 0.13173E+01-0.37332E+00 0.81209E+00 0.14557E+00 0.71297E+00 0.19783E+01 0.18345E+01-0.85296E+00-0.66328E+00-0.40392E+00 0.68207E+00 0.20659E+01-0.18774E+01-0.12811E+01-0.37739E+00 0.77845E-01 0.93695E+00 XMAPX: real part of section # 2 ave. dens.= 0.10163 sigma= 0.18863 e/A^3 2 0.27032E+00-0.13142E+00 0.69701E-01-0.13142E+00 0.27032E+00 0.19889E+01 0.11554E+01 0.15319E+01 0.15319E+01 0.11554E+01 0.17823E+01 0.16281E+01 0.17325E+01 0.20627E+01 0.17325E+01-0.88747E+00 0.42009E+00 0.10046E+01 0.10664E+01 0.10664E+01-0.25907E+01-0.15780E+01-0.47440E-01 0.18981E+00 -0.90718E-01 XMAPX: real part of section # 3 ave. dens.= 0.09881 sigma= 0.23000 e/A^3 3 -0.20974E+01-0.11018E+01 0.98727E+00 0.17816E+01 0.16103E+01-0.74740E+00 -0.37332E+00 0.13173E+01 0.18310E+01 0.11263E+01-0.18559E+00 0.72803E+00 0.18345E+01 0.19783E+01 0.71297E+00-0.15203E+01 0.63667E+00 0.22401E+01 0.20659E+01 0.68207E+00-0.25645E+01-0.94275E+00 0.16797E+01 0.21643E+01 0.93695E+00 XMAPX: real part of section # 4 ave. dens.= 0.04636 sigma= 0.21691 e/A^3 4 -0.14907E+01 0.20581E+00 0.20167E+01 0.18347E+01 0.43700E+00-0.22000E+01 -0.10591E+01 0.13653E+01 0.20253E+01 0.62956E+00-0.16934E+01-0.11817E+01 0.52512E+00 0.17360E+01 0.99289E+00-0.14173E+01-0.57146E+00 0.51527E+00 0.12550E+01 0.13148E+01-0.14832E+01-0.56009E+00 0.89008E+00 0.13445E+01 0.15036E+01 -9999 0.6359E-11 0.1671E+00 XREFINE> XREFINE> wp=0. XREFINE>end X-PLOR> X-PLOR>{===============================} X-PLOR>{* test with P31c space group *} X-PLOR>{==============================*} X-PLOR> X-PLOR>xrefin XREFINE> reset XREFIN: symmetry operators set to P1, all reciprocal and real space data scratched, atom scatter factors scratched. XREFINE> a=16.00 b=16.00 c=8.00 alpha=90.0 beta=90.00 gamma=120.0 XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z) XREFINE> symmetry=(y-x,-x,z) XREFINE> symmetry=(y,x,1/2+z) XREFINE> symmetry=(-x,y-x,1/2+z) XREFINE> symmetry=(x-y,-y,1/2+z) XREFINE> SCATter ( chemical C* ) SELRPN: 3 atoms have been selected out of 3 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> method=fft lookup=false XREFINE> fft XFFT> prime=5 avoid=2 XFFT> end XREFINE> nreflections=1000 XREFINE> resolution 3.0 10. fwindow 0. 100000. XREFINE> generate update do (fobs=fcalc) do (fpart=fcalc/3.) XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 25 new reflections have been generated. XREDUC: mapping reflections into standard asymmetric unit. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 25 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 16, 16, 8] and sublattice [ 16( 17), 16( 17), 8] XRTEST: number of selected reflections 25 Total of 25 structure factor elements were selected. DO> fwindow 0.1 100000. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 25 Total of 25 structure factor elements were selected. XREFINE> wa=1. XREFINE> tolerance=0.0 XREFINE> resolution 4.001 5.001 do (weight=3.0) DO> resolution 5.001 6.001 do (weight=4.0) XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 3 Total of 3 structure factor elements were selected. DO> resolution 3.001 10.001 XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 2 Total of 2 structure factor elements were selected. XREFINE> expand XEXPA2: 108 new reflections have been generated. XREFINE> hermitian=true XREFINE> mbins=0 target=F2F2 XREFINE> ? XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 9 reflections have been deleted. ---------------------------diffraction-data----------------------------------- | a= 16.00, b= 16.00, c= 8.00, alpha= 90.00, beta= 90.00, gamma=120.00 | ANOMalous=FALSe [equiv. to HERMitian=TRUE] | First group of symmetry operators: | ---------------------------------- | SYMMetry=(X,Y,Z) | #Fobs= 124, allocation= 1000 | Fobs-min= 1.94, Fobs-max= 46.09, resolution range: 8.00 to 3.02 | Hmax= 4 Kmax= 5 Lmax= 2 Hmin= -5 Kmin= -4 Lmin= 0 | #atomic scattering factor types= 1 ------------------------------------------------------------------------------ ------------------------refinement-parameters--------------------------------- | Fobs-min= 0.10, Fobs-max= 100000.00, resolution range: 10.00 to 3.00 | #atoms contributing to Fcalc= 3 | Weight-A= 1.00 , Weight-P= 0.00 TOLErance= 0.00 | The FFT method will be used | TARGet=F2F2 ------------------------------------------------------------------------------ XREFINE>end X-PLOR> X-PLOR> X-PLOR> X-PLOR>flags exclu * inclu xref end X-PLOR>energy end XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.805 --------------- cycle= 1 -------------------------------------------------- | Etotal =0.195 grad(E)=0.029 E(XREF)=0.195 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.00002 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.805 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.805 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.805 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.805 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.805 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.805 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.805 TESTFD: Parameters: STEP= 0.00002 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) -0.049136 -0.049136 0.000000 1 Y ( 1 LYS CA ) 0.015119 0.015119 0.000000 1 Z ( 1 LYS CA ) -0.026875 -0.026875 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( all ) end SELRPN: 3 atoms have been selected out of 3 COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.00002 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.707 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.707 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.707 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.707 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.707 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.707 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.707 TESTFD: Parameters: STEP= 0.00002 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) -0.022038 -0.022038 0.000000 1 Y ( 1 LYS CA ) 0.046758 0.046758 0.000000 1 Z ( 1 LYS CA ) 0.036839 0.036839 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( resid 1 ) end SELRPN: 1 atoms have been selected out of 3 COOR: using atom subset. COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.00002 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.623 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.623 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.623 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.623 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.623 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.623 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr = 0.623 TESTFD: Parameters: STEP= 0.00002 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.016356 0.016356 0.000000 1 Y ( 1 LYS CA ) -0.008272 -0.008272 0.000000 1 Z ( 1 LYS CA ) 0.089480 0.089480 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>{=========================================================} X-PLOR>{ test of } X-PLOR>xrefin XREFINE> reset XREFIN: symmetry operators set to P1, all reciprocal and real space data scratched, atom scatter factors scratched. XREFINE> a=16.00 b=16.00 c=8.00 alpha=90.0 beta=90.00 gamma=120.0 XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z) XREFINE> symmetry=(y-x,-x,z) XREFINE> symmetry=(y,x,1/2+z) XREFINE> symmetry=(-x,y-x,1/2+z) XREFINE> symmetry=(x-y,-y,1/2+z) XREFINE> SCATter ( chemical C* ) SELRPN: 3 atoms have been selected out of 3 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> method=fft lookup=false XREFINE> fft XFFT> prime=5 avoid=2 XFFT> end XREFINE> nreflections=1000 XREFINE> resolution 3.0 10. fwindow 0. 100000. XREFINE> generate update do (fobs=fcalc) do (fpart=fcalc/3.) XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 25 new reflections have been generated. XREDUC: mapping reflections into standard asymmetric unit. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 25 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 16, 16, 8] and sublattice [ 16( 17), 16( 17), 8] XRTEST: number of selected reflections 25 Total of 25 structure factor elements were selected. DO> fwindow 0.1 100000. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 25 Total of 25 structure factor elements were selected. XREFINE> wa=1. XREFINE> tolerance=0.0 XREFINE> resolution 3.001 4.001 do (weight=2.0) DO> resolution 4.001 5.001 do (weight=3.0) XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 17 Total of 17 structure factor elements were selected. DO> resolution 5.001 6.001 do (weight=4.0) XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 3 Total of 3 structure factor elements were selected. DO> resolution 3.001 10.001 XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 2 Total of 2 structure factor elements were selected. XREFINE> expand XEXPA2: 108 new reflections have been generated. XREFINE> hermitian=true XREFINE> mbins=20 XREFINE> target=E2E2 multiplicity=false XREFINE> ? XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 9 reflections have been deleted. ---------------------------diffraction-data----------------------------------- | a= 16.00, b= 16.00, c= 8.00, alpha= 90.00, beta= 90.00, gamma=120.00 | ANOMalous=FALSe [equiv. to HERMitian=TRUE] | First group of symmetry operators: | ---------------------------------- | SYMMetry=(X,Y,Z) | #Fobs= 124, allocation= 1000 | Fobs-min= 1.57, Fobs-max= 36.38, resolution range: 8.00 to 3.02 | Hmax= 4 Kmax= 5 Lmax= 2 Hmin= -5 Kmin= -4 Lmin= 0 | #atomic scattering factor types= 1 ------------------------------------------------------------------------------ ------------------------refinement-parameters--------------------------------- | Fobs-min= 0.10, Fobs-max= 100000.00, resolution range: 10.00 to 3.00 | #atoms contributing to Fcalc= 3 | Weight-A= 1.00 , Weight-P= 0.00 TOLErance= 0.00 | The FFT method will be used | TARGet=E2E2 ------------------------------------------------------------------------------ XREFINE> resolution 3.001 10.001 XREFINE> print target XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 124 TRE2E2: Corr = 1.000 XREFINE>end X-PLOR> X-PLOR> X-PLOR> X-PLOR>flags exclu * inclu xref end X-PLOR>energy end XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.451 --------------- cycle= 2 -------------------------------------------------- | Etotal =0.549 grad(E)=0.032 E(XREF)=0.549 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.451 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.451 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.451 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.451 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.451 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.451 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.451 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) -0.001137 -0.001137 0.000000 1 Y ( 1 LYS CA ) -0.035239 -0.035239 0.000000 1 Z ( 1 LYS CA ) 0.024700 0.024700 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( all ) end SELRPN: 3 atoms have been selected out of 3 COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.370 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.370 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.370 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.370 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.370 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.370 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.370 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.035048 0.035048 0.000000 1 Y ( 1 LYS CA ) -0.020692 -0.020692 0.000000 1 Z ( 1 LYS CA ) -0.011605 -0.011605 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( resid 1 ) end SELRPN: 1 atoms have been selected out of 3 COOR: using atom subset. COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.278 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.278 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.278 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.278 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.278 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.278 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.278 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) -0.020222 -0.020222 0.000000 1 Y ( 1 LYS CA ) 0.004657 0.004657 0.000000 1 Z ( 1 LYS CA ) 0.051824 0.051824 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR> X-PLOR>{=========================================================} X-PLOR>{ test of <|E(obs)| |E(calc)|> } X-PLOR>xrefin XREFINE> reset XREFIN: symmetry operators set to P1, all reciprocal and real space data scratched, atom scatter factors scratched. XREFINE> a=16.00 b=16.00 c=8.00 alpha=90.0 beta=90.00 gamma=120.0 XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z) XREFINE> symmetry=(y-x,-x,z) XREFINE> symmetry=(y,x,1/2+z) XREFINE> symmetry=(-x,y-x,1/2+z) XREFINE> symmetry=(x-y,-y,1/2+z) XREFINE> SCATter ( chemical C* ) SELRPN: 3 atoms have been selected out of 3 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> method=fft lookup=false XREFINE> fft XFFT> prime=5 avoid=2 XFFT> end XREFINE> nreflections=1000 XREFINE> resolution 3.0 10. fwindow 0. 100000. XREFINE> generate update do (fobs=fcalc) do (fpart=fcalc/3.) XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 25 new reflections have been generated. XREDUC: mapping reflections into standard asymmetric unit. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 25 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 16, 16, 8] and sublattice [ 16( 17), 16( 17), 8] XRTEST: number of selected reflections 25 Total of 25 structure factor elements were selected. DO> fwindow 0.1 100000. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 25 Total of 25 structure factor elements were selected. XREFINE> wa=1. XREFINE> tolerance=0.0 XREFINE> resolution 3.001 4.001 do (weight=2.0) DO> resolution 4.001 5.001 do (weight=3.0) XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 17 Total of 17 structure factor elements were selected. DO> resolution 5.001 6.001 do (weight=4.0) XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 3 Total of 3 structure factor elements were selected. DO> resolution 3.001 10.001 XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 2 Total of 2 structure factor elements were selected. XREFINE> expand XEXPA2: 108 new reflections have been generated. XREFINE> hermitian=true XREFINE> mbins=20 XREFINE> target=E1E1 multiplicity=false XREFINE> ? XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 9 reflections have been deleted. ---------------------------diffraction-data----------------------------------- | a= 16.00, b= 16.00, c= 8.00, alpha= 90.00, beta= 90.00, gamma=120.00 | ANOMalous=FALSe [equiv. to HERMitian=TRUE] | First group of symmetry operators: | ---------------------------------- | SYMMetry=(X,Y,Z) | #Fobs= 124, allocation= 1000 | Fobs-min= 2.16, Fobs-max= 33.31, resolution range: 8.00 to 3.02 | Hmax= 4 Kmax= 5 Lmax= 2 Hmin= -5 Kmin= -4 Lmin= 0 | #atomic scattering factor types= 1 ------------------------------------------------------------------------------ ------------------------refinement-parameters--------------------------------- | Fobs-min= 0.10, Fobs-max= 100000.00, resolution range: 10.00 to 3.00 | #atoms contributing to Fcalc= 3 | Weight-A= 1.00 , Weight-P= 0.00 TOLErance= 0.00 | The FFT method will be used | TARGet=E1E1 ------------------------------------------------------------------------------ XREFINE> resolution 3.001 10.001 XREFINE> print target XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 124 TRE2E2: Corr = 1.000 XREFINE>end X-PLOR> X-PLOR> X-PLOR> X-PLOR>flags exclu * inclu xref end X-PLOR>energy end XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.545 --------------- cycle= 3 -------------------------------------------------- | Etotal =0.455 grad(E)=0.019 E(XREF)=0.455 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.545 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.545 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.545 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.545 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.545 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.545 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.545 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.016508 0.016508 0.000000 1 Y ( 1 LYS CA ) -0.004485 -0.004485 0.000000 1 Z ( 1 LYS CA ) 0.026379 0.026379 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( all ) end SELRPN: 3 atoms have been selected out of 3 COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.181 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.181 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.181 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.181 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.181 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.181 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.181 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.028561 0.028561 0.000000 1 Y ( 1 LYS CA ) -0.122597 -0.122597 0.000000 1 Z ( 1 LYS CA ) -0.008261 -0.008261 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( resid 1 ) end SELRPN: 1 atoms have been selected out of 3 COOR: using atom subset. COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.206 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.206 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.206 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.206 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.206 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.206 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRE2E2: Corr = 0.206 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.014431 0.014431 0.000000 1 Y ( 1 LYS CA ) -0.007814 -0.007814 0.000000 1 Z ( 1 LYS CA ) -0.050127 -0.050127 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>{=========================================================} X-PLOR>{ test of <|F(obs)| |F(calc)|> } X-PLOR>xrefin XREFINE> reset XREFIN: symmetry operators set to P1, all reciprocal and real space data scratched, atom scatter factors scratched. XREFINE> a=16.00 b=16.00 c=8.00 alpha=90.0 beta=90.00 gamma=120.0 XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z) XREFINE> symmetry=(y-x,-x,z) XREFINE> symmetry=(y,x,1/2+z) XREFINE> symmetry=(-x,y-x,1/2+z) XREFINE> symmetry=(x-y,-y,1/2+z) XREFINE> SCATter ( chemical C* ) SELRPN: 3 atoms have been selected out of 3 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> method=fft lookup=false XREFINE> fft XFFT> prime=5 avoid=2 XFFT> end XREFINE> nreflections=1000 XREFINE> resolution 3.0 10. fwindow 0. 100000. XREFINE> generate update do (fobs=fcalc) do (fpart=fcalc/3.) XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 25 new reflections have been generated. XREDUC: mapping reflections into standard asymmetric unit. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 25 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 16, 16, 8] and sublattice [ 16( 17), 16( 17), 8] XRTEST: number of selected reflections 25 Total of 25 structure factor elements were selected. DO> fwindow 0.1 100000. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 25 Total of 25 structure factor elements were selected. XREFINE> wa=1. XREFINE> tolerance=0.0 XREFINE> resolution 3.001 4.001 do (weight=2.0) DO> resolution 4.001 5.001 do (weight=3.0) XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 17 Total of 17 structure factor elements were selected. DO> resolution 5.001 6.001 do (weight=4.0) XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 3 Total of 3 structure factor elements were selected. DO> resolution 3.001 10.001 XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 2 Total of 2 structure factor elements were selected. XREFINE> expand XEXPA2: 108 new reflections have been generated. XREFINE> hermitian=true XREFINE> mbins=20 XREFINE> target=F1F1 XREFINE> ? XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 9 reflections have been deleted. ---------------------------diffraction-data----------------------------------- | a= 16.00, b= 16.00, c= 8.00, alpha= 90.00, beta= 90.00, gamma=120.00 | ANOMalous=FALSe [equiv. to HERMitian=TRUE] | First group of symmetry operators: | ---------------------------------- | SYMMetry=(X,Y,Z) | #Fobs= 124, allocation= 1000 | Fobs-min= 1.04, Fobs-max= 28.92, resolution range: 8.00 to 3.02 | Hmax= 4 Kmax= 5 Lmax= 2 Hmin= -5 Kmin= -4 Lmin= 0 | #atomic scattering factor types= 1 ------------------------------------------------------------------------------ ------------------------refinement-parameters--------------------------------- | Fobs-min= 0.10, Fobs-max= 100000.00, resolution range: 10.00 to 3.00 | #atoms contributing to Fcalc= 3 | Weight-A= 1.00 , Weight-P= 0.00 TOLErance= 0.00 | The FFT method will be used | TARGet=F1F1 ------------------------------------------------------------------------------ XREFINE> resolution 3.001 10.001 XREFINE> print target XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 124 TRF2F2: Corr<|F(obs)|, |F(calc)|> = 1.000 XREFINE>end X-PLOR> X-PLOR> X-PLOR> X-PLOR>flags exclu * inclu xref end X-PLOR>energy end XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.591 --------------- cycle= 4 -------------------------------------------------- | Etotal =0.409 grad(E)=0.026 E(XREF)=0.409 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.591 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.591 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.591 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.591 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.591 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.591 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.591 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.032757 0.032757 0.000000 1 Y ( 1 LYS CA ) 0.018095 0.018095 0.000000 1 Z ( 1 LYS CA ) 0.005409 0.005409 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( all ) end SELRPN: 3 atoms have been selected out of 3 COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.416 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.416 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.416 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.416 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.416 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.416 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.416 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.023882 0.023882 0.000000 1 Y ( 1 LYS CA ) 0.006535 0.006535 0.000000 1 Z ( 1 LYS CA ) 0.020607 0.020607 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( resid 1 ) end SELRPN: 1 atoms have been selected out of 3 COOR: using atom subset. COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.294 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.294 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.294 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.294 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.294 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.294 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRF2F2: Corr<|F(obs)|, |F(calc)|> = 0.294 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.073069 0.073069 0.000000 1 Y ( 1 LYS CA ) 0.011971 0.011971 0.000000 1 Z ( 1 LYS CA ) -0.001712 -0.001712 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR> X-PLOR> X-PLOR>{=========================================================} X-PLOR>{ test of residual} X-PLOR>xrefin XREFINE> reset XREFIN: symmetry operators set to P1, all reciprocal and real space data scratched, atom scatter factors scratched. XREFINE> a=16.00 b=16.00 c=8.00 alpha=90.0 beta=90.00 gamma=120.0 XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z) XREFINE> symmetry=(y-x,-x,z) XREFINE> symmetry=(y,x,1/2+z) XREFINE> symmetry=(-x,y-x,1/2+z) XREFINE> symmetry=(x-y,-y,1/2+z) XREFINE> SCATter ( chemical C* ) SELRPN: 3 atoms have been selected out of 3 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> method=fft lookup=false XREFINE> fft XFFT> prime=5 avoid=2 XFFT> end XREFINE> nreflections=1000 XREFINE> resolution 3.0 10. fwindow 0. 100000. XREFINE> generate update do (fobs=fcalc) do (fpart=fcalc/3.) XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 25 new reflections have been generated. XREDUC: mapping reflections into standard asymmetric unit. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 25 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 16, 16, 8] and sublattice [ 16( 17), 16( 17), 8] XRTEST: number of selected reflections 25 Total of 25 structure factor elements were selected. DO> fwindow 0.1 100000. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 25 Total of 25 structure factor elements were selected. XREFINE> wa=1. XREFINE> tolerance=0.0 XREFINE> resolution 3.001 4.001 do (weight=2.0) DO> resolution 4.001 5.001 do (weight=3.0) XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 17 Total of 17 structure factor elements were selected. DO> resolution 5.001 6.001 do (weight=4.0) XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 3 Total of 3 structure factor elements were selected. DO> resolution 3.001 10.001 XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 2 Total of 2 structure factor elements were selected. XREFINE> expand XEXPA2: 108 new reflections have been generated. XREFINE> hermitian=true XREFINE> mbins=20 XREFINE> target=residual XREFINE> ? XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 9 reflections have been deleted. ---------------------------diffraction-data----------------------------------- | a= 16.00, b= 16.00, c= 8.00, alpha= 90.00, beta= 90.00, gamma=120.00 | ANOMalous=FALSe [equiv. to HERMitian=TRUE] | First group of symmetry operators: | ---------------------------------- | SYMMetry=(X,Y,Z) | #Fobs= 124, allocation= 1000 | Fobs-min= 4.77, Fobs-max= 34.09, resolution range: 8.00 to 3.02 | Hmax= 4 Kmax= 5 Lmax= 2 Hmin= -5 Kmin= -4 Lmin= 0 | #atomic scattering factor types= 1 ------------------------------------------------------------------------------ ------------------------refinement-parameters--------------------------------- | Fobs-min= 0.10, Fobs-max= 100000.00, resolution range: 10.00 to 3.00 | #atoms contributing to Fcalc= 3 | Weight-A= 1.00 , Weight-P= 0.00 TOLErance= 0.00 | The FFT method will be used | TARGet=RESI | The target is the residual with optimum Fobs/Fcalc scale factor ------------------------------------------------------------------------------ XREFINE> resolution 3.001 10.001 XREFINE> print target XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 124 TRRESI: Fobs/Fcalc scale= 0.750 R= 0.000 XREFINE>end X-PLOR> X-PLOR> X-PLOR> X-PLOR>flags exclu * inclu xref end X-PLOR>energy end XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.408 R= 0.362 --------------- cycle= 5 -------------------------------------------------- | Etotal =0.171 grad(E)=0.011 E(XREF)=0.171 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.408 R= 0.362 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.408 R= 0.362 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.408 R= 0.362 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.408 R= 0.362 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.408 R= 0.362 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.408 R= 0.362 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.408 R= 0.362 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.011381 0.011381 0.000000 1 Y ( 1 LYS CA ) 0.017994 0.017994 0.000000 1 Z ( 1 LYS CA ) -0.001003 -0.001003 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( all ) end SELRPN: 3 atoms have been selected out of 3 COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.482 R= 0.489 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.482 R= 0.489 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.482 R= 0.489 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.482 R= 0.489 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.482 R= 0.489 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.482 R= 0.489 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.482 R= 0.489 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.013914 0.013914 0.000000 1 Y ( 1 LYS CA ) -0.001859 -0.001859 0.000000 1 Z ( 1 LYS CA ) 0.023343 0.023343 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( resid 1 ) end SELRPN: 1 atoms have been selected out of 3 COOR: using atom subset. COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.522 R= 0.490 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.522 R= 0.490 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.522 R= 0.490 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.522 R= 0.490 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.522 R= 0.490 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.522 R= 0.490 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRRESI: Fobs/Fcalc scale= 1.522 R= 0.490 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.012750 0.012750 0.000000 1 Y ( 1 LYS CA ) 0.024891 0.024891 0.000000 1 Z ( 1 LYS CA ) -0.026313 -0.026313 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR> X-PLOR> X-PLOR> X-PLOR>{=========================================================} X-PLOR>{ test of vector residual} X-PLOR>xrefin XREFINE> reset XREFIN: symmetry operators set to P1, all reciprocal and real space data scratched, atom scatter factors scratched. XREFINE> a=16.00 b=16.00 c=8.00 alpha=90.0 beta=90.00 gamma=120.0 XREFINE> symmetry=(x,y,z) XREFINE> symmetry=(-y,x-y,z) XREFINE> symmetry=(y-x,-x,z) XREFINE> symmetry=(y,x,1/2+z) XREFINE> symmetry=(-x,y-x,1/2+z) XREFINE> symmetry=(x-y,-y,1/2+z) XREFINE> SCATter ( chemical C* ) SELRPN: 3 atoms have been selected out of 3 SCATTER_A1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> method=fft lookup=false XREFINE> fft XFFT> prime=5 avoid=2 XFFT> end XREFINE> nreflections=1000 XREFINE> resolution 3.0 10. fwindow 0. 100000. XREFINE> generate update XGENER: generating reflections to produce a full set for the specified resolution range. The new Fobs are set to 1 and weight is set to 1, all other reciprocal space objects are set to 0. XGENE2: 25 new reflections have been generated. XREDUC: mapping reflections into standard asymmetric unit. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 25 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 16, 16, 8] and sublattice [ 16( 17), 16( 17), 8] XREFINE> do complex (fobs=fcalc) do (fpart=fcalc/3.) XRTEST: number of selected reflections 25 Total of 25 structure factor elements were selected. DO> fwindow 0.1 100000. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 25 Total of 25 structure factor elements were selected. XREFINE> wa=1. XREFINE> tolerance=0.0 XREFINE> resolution 3.001 4.001 do (weight=2.0) DO> resolution 4.001 5.001 do (weight=3.0) XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 17 Total of 17 structure factor elements were selected. DO> resolution 5.001 6.001 do (weight=4.0) XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 3 Total of 3 structure factor elements were selected. DO> resolution 3.001 10.001 XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 2 Total of 2 structure factor elements were selected. XREFINE> expand XEXPA2: 108 new reflections have been generated. XREFINE> hermitian=true XREFINE> mbins=10 XREFINE> target=ab XREFINE> ? XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 9 reflections have been deleted. ---------------------------diffraction-data----------------------------------- | a= 16.00, b= 16.00, c= 8.00, alpha= 90.00, beta= 90.00, gamma=120.00 | ANOMalous=FALSe [equiv. to HERMitian=TRUE] | First group of symmetry operators: | ---------------------------------- | SYMMetry=(X,Y,Z) | #Fobs= 124, allocation= 1000 | Fobs-min= 4.86, Fobs-max= 42.62, resolution range: 8.00 to 3.02 | Hmax= 4 Kmax= 5 Lmax= 2 Hmin= -5 Kmin= -4 Lmin= 0 | #atomic scattering factor types= 1 ------------------------------------------------------------------------------ ------------------------refinement-parameters--------------------------------- | Fobs-min= 0.10, Fobs-max= 100000.00, resolution range: 10.00 to 3.00 | #atoms contributing to Fcalc= 3 | Weight-A= 1.00 , Weight-P= 0.00 TOLErance= 0.00 | The FFT method will be used | TARGet=AB ------------------------------------------------------------------------------ XREFINE> resolution 3.001 10.001 XREFINE> print target XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 124 TRABAB: Fobs/Fcalc scale= 0.750 vector R= 0.000 XREFINE> do (fom=1) ( all ) Total of 124 structure factor elements were selected. XREFINE> print phase XRTEST: number of selected reflections 124 PRRPHA: optimum Fobs/Fcalc scale = 0.750 {{ (* resol.-range #reflect. weig. phase-diff. Accum.*) { 6.01, 10.00, 12, 0.0000, 0.0000 }, { 4.96, 6.01, 12, 0.0000, 0.0000 }, { 4.39, 4.96, 3, 0.0000, 0.0000 }, { 4.02, 4.39, 12, 0.0000, 0.0000 }, { 3.75, 4.02, 22, 0.0000, 0.0000 }, { 3.54, 3.75, 6, 0.0000, 0.0000 }, { 3.37, 3.54, 21, 0.0000, 0.0000 }, { 3.23, 3.37, 0, 0.0000, 0.0000 }, { 3.11, 3.23, 24, 0.0000, 0.0000 }, { 3.00, 3.11, 12, 0.0000, 0.0000 }}, XREFINE>end X-PLOR> X-PLOR> X-PLOR> X-PLOR>flags exclu * inclu xref end X-PLOR>energy end XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.670 vector R= 0.473 --------------- cycle= 6 -------------------------------------------------- | Etotal =0.235 grad(E)=0.020 E(XREF)=0.235 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.670 vector R= 0.473 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.670 vector R= 0.473 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.670 vector R= 0.473 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.670 vector R= 0.473 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.670 vector R= 0.473 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.670 vector R= 0.473 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.670 vector R= 0.473 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) -0.003270 -0.003270 0.000000 1 Y ( 1 LYS CA ) 0.008722 0.008722 0.000000 1 Z ( 1 LYS CA ) -0.002795 -0.002795 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( all ) end SELRPN: 3 atoms have been selected out of 3 COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.943 vector R= 0.712 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.943 vector R= 0.712 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.943 vector R= 0.712 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.943 vector R= 0.712 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.943 vector R= 0.712 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.943 vector R= 0.712 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.943 vector R= 0.712 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.033415 0.033415 0.000000 1 Y ( 1 LYS CA ) 0.015795 0.015795 0.000000 1 Z ( 1 LYS CA ) 0.023697 0.023697 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( resid 1 ) end SELRPN: 1 atoms have been selected out of 3 COOR: using atom subset. COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR> X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 2.029 vector R= 0.713 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 2.029 vector R= 0.713 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 2.029 vector R= 0.713 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 2.029 vector R= 0.713 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 2.029 vector R= 0.713 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 2.029 vector R= 0.713 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 2.029 vector R= 0.713 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) 0.024057 0.024057 0.000000 1 Y ( 1 LYS CA ) -0.005660 -0.005660 0.000000 1 Z ( 1 LYS CA ) -0.007794 -0.007794 0.000000 TESTFD: A total of 0 elements were within the tolerance X-PLOR> X-PLOR>xrefin XREFINE> ffk=30. XREFINE>end X-PLOR>test first sele=( id 1 ) step=0.000004 tolerance=0.0 end SELRPN: 1 atoms have been selected out of 3 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 30.000 vector R= 12.816 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 30.000 vector R= 12.816 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 30.000 vector R= 12.816 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 30.000 vector R= 12.816 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 30.000 vector R= 12.816 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 30.000 vector R= 12.816 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 30.000 vector R= 12.816 TESTFD: Parameters: STEP= 0.00000 MASSweighting=F TESTFD: The following first derivatives differ by more than TOL= 0.000000 DIM. ATOM ANALYTIC FINITE-DIFF DEVIATION 1 X ( 1 LYS CA ) -9.543505 -9.543505 0.000000 1 Y ( 1 LYS CA ) 4.236966 4.236966 0.000000 1 Z ( 1 LYS CA ) 3.816378 3.816375 0.000003 TESTFD: A total of 0 elements were within the tolerance X-PLOR>xrefin XREFINE> ffk=0. XREFINE>end X-PLOR> X-PLOR>xrefin XREFINE> update XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] XREFINE> do (fom=1) ( all ) Total of 124 structure factor elements were selected. XREFINE> print phase XRTEST: number of selected reflections 124 PRRPHA: optimum Fobs/Fcalc scale = 2.029 {{ (* resol.-range #reflect. weig. phase-diff. Accum.*) { 6.01, 10.00, 12, 45.0491, 45.0491 }, { 4.96, 6.01, 12, 52.3985, 50.9286 }, { 4.39, 4.96, 3, 31.3145, 48.3702 }, { 4.02, 4.39, 12, 38.2130, 44.8878 }, { 3.75, 4.02, 22, 49.9177, 46.3731 }, { 3.54, 3.75, 6, 41.1514, 45.9839 }, { 3.37, 3.54, 21, 32.7294, 43.2416 }, { 3.23, 3.37, 0, 0.0000, 43.2416 }, { 3.11, 3.23, 24, 34.1737, 41.5075 }, { 3.00, 3.11, 12, 40.9271, 41.4568 }}, XREFINE> do complex (fobs=fcalc) DO> do complex (fpart=0.0) XRTEST: number of selected reflections 124 Total of 124 structure factor elements were selected. DO> print phase XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 124 Total of 124 structure factor elements were selected. XRTEST: number of selected reflections 124 PRRPHA: optimum Fobs/Fcalc scale = 1.000 {{ (* resol.-range #reflect. weig. phase-diff. Accum.*) { 6.01, 10.00, 12, 0.0000, 0.0000 }, { 4.96, 6.01, 12, 0.0000, 0.0000 }, { 4.39, 4.96, 3, 0.0000, 0.0000 }, { 4.02, 4.39, 12, 0.0000, 0.0000 }, { 3.75, 4.02, 22, 0.0000, 0.0000 }, { 3.54, 3.75, 6, 0.0000, 0.0000 }, { 3.37, 3.54, 21, 0.0000, 0.0000 }, { 3.23, 3.37, 0, 0.0000, 0.0000 }, { 3.11, 3.23, 24, 0.0000, 0.0000 }, { 3.00, 3.11, 12, 0.0000, 0.0000 }}, XREFINE>end X-PLOR> X-PLOR>coor copy end COOR: selected main coordinates copied to comp X-PLOR>coor translate vector=( 1.1 0.8 1.4 ) sele=( resid 1 ) end SELRPN: 1 atoms have been selected out of 3 COOR: using atom subset. COOR: translation vector =( 1.100000 0.800000 1.400000 ) COOR: selected coordinates translated X-PLOR>coor translate vector=( 0.5 0.2 -1.0 ) sele=( resid 2 ) end SELRPN: 1 atoms have been selected out of 3 COOR: using atom subset. COOR: translation vector =( 0.500000 0.200000 -1.000000 ) COOR: selected coordinates translated X-PLOR>coor rms end COOR: ATTENTION: atom rms differences copied to RMSD array. COOR: rms= 1.303840, square sum= 5.1000, denominator= 3.0000 X-PLOR> X-PLOR>xrefin XREFINE> update XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] XREFINE> print phase XRTEST: number of selected reflections 124 PRRPHA: optimum Fobs/Fcalc scale = 0.879 {{ (* resol.-range #reflect. weig. phase-diff. Accum.*) { 6.01, 10.00, 12, 28.6044, 28.6044 }, { 4.96, 6.01, 12, 34.1790, 33.0640 }, { 4.39, 4.96, 3, 68.9513, 37.7450 }, { 4.02, 4.39, 12, 57.0924, 44.3784 }, { 3.75, 4.02, 22, 75.4292, 53.5477 }, { 3.54, 3.75, 6, 95.5707, 56.6799 }, { 3.37, 3.54, 21, 63.4020, 58.0707 }, { 3.23, 3.37, 0, 0.0000, 58.0707 }, { 3.11, 3.23, 24, 57.1324, 57.8912 }, { 3.00, 3.11, 12, 63.2054, 58.3550 }}, XREFINE>end X-PLOR> X-PLOR>minimize powell nstep=20 drop=20. end POWELL: number of degrees of freedom= 9 XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 0.879 vector R= 0.938 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =0.808 grad(E)=0.146 E(XREF)=0.808 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 0.814 vector R= 1.346 --------------- cycle= 2 ------ stepsize= 104.1825 ----------------------- | Etotal =1.797 grad(E)=0.066 E(XREF)=1.797 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 0.816 vector R= 1.247 --------------- cycle= 3 ------ stepsize= 30.7943 ----------------------- | Etotal =1.448 grad(E)=0.083 E(XREF)=1.448 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 0.883 vector R= 0.832 --------------- cycle= 4 ------ stepsize= 9.0874 ----------------------- | Etotal =0.631 grad(E)=0.115 E(XREF)=0.631 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 0.946 vector R= 0.466 --------------- cycle= 5 ------ stepsize= -4.2254 ----------------------- | Etotal =0.200 grad(E)=0.131 E(XREF)=0.200 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 0.878 vector R= 0.831 --------------- cycle= 6 ------ stepsize= 4.8621 ----------------------- | Etotal =0.633 grad(E)=0.135 E(XREF)=0.633 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 0.965 vector R= 0.325 --------------- cycle= 7 ------ stepsize= 1.1273 ----------------------- | Etotal =0.101 grad(E)=0.095 E(XREF)=0.101 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 0.984 vector R= 0.174 --------------- cycle= 8 ------ stepsize= 1.1273 ----------------------- | Etotal =0.029 grad(E)=0.055 E(XREF)=0.029 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 0.999 vector R= 0.056 --------------- cycle= 9 ------ stepsize= 1.3578 ----------------------- | Etotal =0.003 grad(E)=0.019 E(XREF)=0.003 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 0.998 vector R= 0.049 --------------- cycle= 10 ------ stepsize= -0.2006 ----------------------- | Etotal =0.002 grad(E)=0.016 E(XREF)=0.002 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.001 vector R= 0.011 --------------- cycle= 11 ------ stepsize= 2.2844 ----------------------- | Etotal =0.000 grad(E)=0.004 E(XREF)=0.000 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.000 vector R= 0.003 --------------- cycle= 12 ------ stepsize= -0.4092 ----------------------- | Etotal =0.000 grad(E)=0.001 E(XREF)=0.000 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] TRABAB: Fobs/Fcalc scale= 1.000 vector R= 0.000 --------------- cycle= 13 ------ stepsize= 1.8752 ----------------------- | Etotal =0.000 grad(E)=0.000 E(XREF)=0.000 | ------------------------------------------------------------------------------- POWELL: Gradient converged. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>xrefin XREFINE> update XRTEST: number of selected reflections 124 XRFILL: #scatt.= 3 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 15, 15, 8] and sublattice [ 15( 15), 15( 15), 8] XREFINE> print phase XRTEST: number of selected reflections 124 PRRPHA: optimum Fobs/Fcalc scale = 1.000 {{ (* resol.-range #reflect. weig. phase-diff. Accum.*) { 6.01, 10.00, 12, 0.0064, 0.0064 }, { 4.96, 6.01, 12, 0.0071, 0.0069 }, { 4.39, 4.96, 3, 0.0063, 0.0069 }, { 4.02, 4.39, 12, 0.0074, 0.0070 }, { 3.75, 4.02, 22, 0.0104, 0.0080 }, { 3.54, 3.75, 6, 0.0084, 0.0081 }, { 3.37, 3.54, 21, 0.0097, 0.0084 }, { 3.23, 3.37, 0, 0.0000, 0.0084 }, { 3.11, 3.23, 24, 0.0111, 0.0089 }, { 3.00, 3.11, 12, 0.0154, 0.0095 }}, XREFINE>end X-PLOR>coor rms end COOR: ATTENTION: atom rms differences copied to RMSD array. COOR: rms= 0.000189, square sum= 0.0000, denominator= 3.0000 X-PLOR> X-PLOR>stop HEAP: maximum use= 1011944 current use= 868117 X-PLOR: total CPU time= 0.4400 s X-PLOR: entry time at 10:28:23 04-Jun-04 X-PLOR: exit time at 10:28:23 04-Jun-04