X-PLOR: V3.63 user: xplor on: HP-UX at: 6-Dec-94 20:22:26 Author: Axel T. Brunger Copyright: 1988-94 (Yale University), 1987 (Harvard University) X-PLOR>remarks file xtalmr/translation1.inp -- PC-refinement followed by X-PLOR>remarks translation search X-PLOR> X-PLOR> {*The first part of this job is similar to the PC-refinement *} X-PLOR> {*job (filter.inp). We actually have to repeat the refinement*} X-PLOR> {*for the selected orientation, since we did not store the *} X-PLOR> {*refined coordinates. *} X-PLOR> X-PLOR>{===>} structure @fab2hfl.psf end {*Read structure file.*} ASSFIL: file fab2hfl.psf opened. STRUcture>PSF REMARKS FILENAME="/newton/user/brunger/pc_fab_petsko/fab2hfl.psf" REMARKS TOPH19.pep -MACRO for protein sequence REMARKS DATE:17-Nov-89 18:50:59 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 3957(MAXA= 24000) NBOND= 4043(MAXB= 24000) NTHETA= 5781(MAXT= 40000) NGRP= 436(MAXGRP= 24000) NPHI= 2346(MAXP= 50000) NIMPHI= 1897(MAXIMP= 24000) NDON= 738(MAXPAD= 4000) NACC= 654(MAXPAD= 4000) NNB= 0(MAXNB= 3000) STRUcture> end {*Read structure file.*} X-PLOR> X-PLOR>{===>} parameter @TOPPAR:parhcsdx.pro end {*Read parameter file.*} ASSFIL: file /Net/franklin/u6/xplor/xplor_hp/toppar/parhcsdx.pro opened. PARRDR>REMARK Parameter file including bond and angle parameters PARRDR>REMARK derived from Cambridge Data Base model structures PARRDR>REMARK (R. A. Engh and R. Huber, Acta Cryst. Sect. A., 1991). PARRDR>REMARK Dihedral, improper, and non-bonded parameters taken PARRDR>REMARK from param19x (XPLOR--Axel T. Brunger, Yale University, PARRDR>REMARK BRUNGER@YALEVMS) and assigned to new atom types PARRDR>REMARK where appropriate. PARRDR> PARRDR>set echo=false end PARRDR> end {*Read parameter file.*} X-PLOR> X-PLOR>{===>} coor @fab2hfl_10.pdb {*Read coordinates.*} ASSFIL: file fab2hfl_10.pdb opened. COOR>REMARK FILENAME="fab2hfl_10.pdb" COOR>REMARK TOPH19.pep -MACRO for protein sequence COOR>REMARK DATE:11-Feb-94 00:02:23 created by user: xplor COOR>ATOM 1 CB ASP 1 18.872 -17.066 32.715 1.00 21.77 L COOR>ATOM 2 CG ASP 1 20.290 -16.631 33.065 1.00 21.93 L X-PLOR> {*Read coordinates.*} X-PLOR> X-PLOR>evaluate ($wa=10000.) {* Arbitrary. *} EVALUATE: symbol $WA set to 10000.0 (real) X-PLOR> X-PLOR>xrefin XREFINE>{===>} {*Unit cell for crystal.*} XREFINE> a=44.144 b=164.69 c=70.17 alpha=90. beta=108.50 gamma=90. XREFINE> XREFINE>{===>} XREFINE> symmetry=(x,y,z) {*Operators for crystal symmetry P2(1).*} XREFINE> symmetry=(-x,y+1/2,-z) XREFINE> XREFINE> XREFINE> SCATter ( chemical C* ) SELRPN: 2016 atoms have been selected out of 3957 a1= 2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 XREFINE> SCATter ( chemical N* ) SELRPN: 532 atoms have been selected out of 3957 a1= 12.2126 .005700 3.13220 9.89330 2.01250 28.9975 1.16630 .582600 -11.529 XREFINE> SCATter ( chemical O* ) SELRPN: 654 atoms have been selected out of 3957 a1= 3.04850 13.2771 2.28680 5.70110 1.54630 .323900 .867000 32.9089 .250800 XREFINE> SCATter ( chemical S* ) SELRPN: 17 atoms have been selected out of 3957 a1= 6.90530 1.46790 5.20340 22.2151 1.43790 .253600 1.58630 56.1720 .866900 XREFINE> SCATter ( chemical P* ) SELRPN: 0 atoms have been selected out of 3957 a1= 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 XREFINE> SCATter ( chemical FE* ) SELRPN: 0 atoms have been selected out of 3957 a1= 11.1764 4.61470 7.38630 0.30050 3.39480 11.6729 0.07240 38.5566 0.97070 XREFINE> XREFINE>{===>} XREFINE> nreflections=60000 XREFIN: allocating space for 60000 reflections. XREFINE> reflection @3r9a_det.fob end {*Read reflections.*} ASSFIL: file 3r9a_det.fob opened. REFLection> index 0 7 0 fobs= 15.00 sigma= 10.00 XRRR2: 16837 new reflections have been added. XREFINE> XREFINE>{===>} XREFINE> resolution 15.0 4.0 {*Resolution range.*} XREFINE> XREFINE> reduce XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 371 reflections have been deleted. Info: obsolete command. Reflections are always reduced. XREFINE> do amplitude ( fobs = fobs * step(fobs - 2.0*sigma)) {*Sigma cutoff.*} XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 6224 XREFINE> fwind=0.1=100000 XREFINE> XREFINE> XREFINE>{===>} XREFINE> method=fft XREFINE> fft XFFT> memory=2000000 {*FFT method with memory statement.*} XFFT> end XREFINE> XREFINE> wa=$wa XREFINE> target=E2E2 {*Specify target used for both PC-refinement*} XREFINE> {*and translation search. *} XREFINE> mbins=20 {*Number of bins used for E calculation.*} XREFINE> XREFINE> tolerance=0. lookup=false {*This makes the minimizer happy.*} XREFINE> XREFINE> {*Expand data to a P1 hemisphere.*} XREFINE> hermitian=false expand hermitian=true symmetry reset reduce XREDUC: mapping reflections into standard asymmetric unit. XEXPA2: 16438 new reflections have been generated. XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 125 reflections have been deleted. Info: obsolete command. Reflections are always reduced. XREFINE>end X-PLOR> X-PLOR>flags exclude * include xref end {*Use only XREF energy term.*} X-PLOR> X-PLOR>{===>} X-PLOR>coor rotate euler=( 274.45 35 324.68 ) end Rotation matrix = -0.408851 -0.850221 -0.331609 0.711218 -0.524541 0.468002 -0.571847 -0.044503 0.819152 Corresp. Eulerian angles (theta1,theta2,theta3) 274.4500 35.0000 324.6800 Corresp. spherical polar angles (psi,phi,kappa) 98.3168 71.8288 123.8569 Corresp. rotation angle 123.8569 about axis 0.3086 -0.1446 -0.9401 Corresp. quaternions 0.4706 0.2723 -0.1276 -0.8295 COOR: rotation center = 0.000000 0.000000 0.000000 COOR: selected coordinates rotated X-PLOR> {*Rotate the structure according to the selected *} X-PLOR> {*orientation. Note: use the orientation that *} X-PLOR> {*comes out of the rotation function (first three*} X-PLOR> {*numbers in file "filter.list"). *} X-PLOR> X-PLOR>{===>} {*Repeat the refinement steps of job filter.inp.*} X-PLOR>minimize rigid RIGID> nstep=10 RIGID> drop=10. RIGID> translation=false {* Translation of the last group is kept fixed. *} RIGID>end XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.060 --------------- cycle= 1 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =9402.439 grad(E)=1.317 E(XREF)=9402.439 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.061 --------------- cycle= 2 -------------------------------------------------- | group= 1 rot/tran=( -0.02 0.01 -0.16 0.00 0.00 0.00) | | Etotal =9392.455 grad(E)=1.319 E(XREF)=9392.455 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.067 --------------- cycle= 3 -------------------------------------------------- | group= 1 rot/tran=( -0.23 0.12 -1.60 0.00 0.00 0.00) | | Etotal =9330.168 grad(E)=1.318 E(XREF)=9330.168 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.067 --------------- cycle= 4 -------------------------------------------------- | group= 1 rot/tran=( -0.27 0.15 -1.92 0.00 0.00 0.00) | | Etotal =9328.035 grad(E)=1.315 E(XREF)=9328.035 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.068 --------------- cycle= 5 -------------------------------------------------- | group= 1 rot/tran=( -1.11 0.02 -2.14 0.00 0.00 0.00) | | Etotal =9321.370 grad(E)=1.315 E(XREF)=9321.370 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.068 --------------- cycle= 6 -------------------------------------------------- | group= 1 rot/tran=( -0.89 0.05 -2.08 0.00 0.00 0.00) | | Etotal =9320.613 grad(E)=1.315 E(XREF)=9320.613 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.068 --------------- cycle= 7 -------------------------------------------------- | group= 1 rot/tran=( -1.14 0.28 -1.85 0.00 0.00 0.00) | | Etotal =9315.856 grad(E)=1.306 E(XREF)=9315.856 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.069 --------------- cycle= 8 -------------------------------------------------- | group= 1 rot/tran=( -1.34 0.47 -1.65 0.00 0.00 0.00) | | Etotal =9314.391 grad(E)=1.299 E(XREF)=9314.391 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.068 --------------- cycle= 9 -------------------------------------------------- | group= 1 rot/tran=( -1.34 0.99 -1.70 0.00 0.00 0.00) | | Etotal =9317.458 grad(E)=1.286 E(XREF)=9317.458 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.069 --------------- cycle= 10 -------------------------------------------------- | group= 1 rot/tran=( -1.34 0.64 -1.66 0.00 0.00 0.00) | | Etotal =9313.463 grad(E)=1.295 E(XREF)=9313.463 | ------------------------------------------------------------------------------- ZXCGR: NSTEP limit reached XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.069 --------------- cycle= 11 -------------------------------------------------- | group= 1 rot/tran=( -1.34 0.64 -1.66 0.00 0.00 0.00) | | Etotal =9313.463 grad(E)=1.295 E(XREF)=9313.463 | ------------------------------------------------------------------------------- RIGID: main coordinates set to best minimum X-PLOR>minimize rigid RIGID> group=( ( resid 1:106 and segid L ) or ( resid 1:116 and segid H ) ) SELRPN: 2079 atoms have been selected out of 3957 RIGID> group=( ( resid 107:212 and segid L ) SELRPN> or ( resid 117:213 and segid H )) SELRPN: 1878 atoms have been selected out of 3957 RIGID> nstep=15 RIGID> drop=10. RIGID> translation=false {* Translation of the last group is kept fixed. *} RIGID>end XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.069 --------------- cycle= 1 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | group= 2 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =9313.463 grad(E)=1.295 E(XREF)=9313.463 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.070 --------------- cycle= 2 -------------------------------------------------- | group= 1 rot/tran=( 0.04 -0.02 0.00 0.09 0.03 0.08) | | group= 2 rot/tran=( -0.07 -0.04 0.00 0.00 0.00 0.00) | | Etotal =9304.832 grad(E)=1.293 E(XREF)=9304.832 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.070 --------------- cycle= 3 -------------------------------------------------- | group= 1 rot/tran=( 0.14 -0.08 0.00 0.31 0.10 0.29) | | group= 2 rot/tran=( -0.24 -0.14 -0.01 0.00 0.00 0.00) | | Etotal =9296.758 grad(E)=1.290 E(XREF)=9296.758 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.072 --------------- cycle= 4 -------------------------------------------------- | group= 1 rot/tran=( 0.37 -0.13 0.04 0.26 0.16 0.31) | | group= 2 rot/tran=( -0.64 -0.34 0.00 0.00 0.00 0.00) | | Etotal =9279.063 grad(E)=1.293 E(XREF)=9279.063 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.081 --------------- cycle= 5 -------------------------------------------------- | group= 1 rot/tran=( 2.36 -0.55 0.37 -0.20 0.69 0.54) | | group= 2 rot/tran=( -4.14 -2.09 0.07 0.00 0.00 0.00) | | Etotal =9186.138 grad(E)=1.322 E(XREF)=9186.138 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.081 --------------- cycle= 6 -------------------------------------------------- | group= 1 rot/tran=( 3.18 -0.73 0.50 -0.39 0.91 0.63) | | group= 2 rot/tran=( -5.58 -2.81 0.10 0.00 0.00 0.00) | | Etotal =9194.723 grad(E)=1.316 E(XREF)=9194.723 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.082 --------------- cycle= 7 -------------------------------------------------- | group= 1 rot/tran=( 2.65 -0.61 0.41 -0.27 0.76 0.57) | | group= 2 rot/tran=( -4.64 -2.34 0.08 0.00 0.00 0.00) | | Etotal =9182.808 grad(E)=1.322 E(XREF)=9182.808 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.077 --------------- cycle= 8 -------------------------------------------------- | group= 1 rot/tran=( 5.36 -1.36 1.30 -0.93 1.09 -0.91) | | group= 2 rot/tran=( -8.15 -3.24 -0.26 0.00 0.00 0.00) | | Etotal =9228.089 grad(E)=1.375 E(XREF)=9228.089 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.086 --------------- cycle= 9 -------------------------------------------------- | group= 1 rot/tran=( 3.73 -0.91 0.77 -0.53 0.89 -0.02) | | group= 2 rot/tran=( -6.04 -2.70 -0.05 0.00 0.00 0.00) | | Etotal =9140.282 grad(E)=1.330 E(XREF)=9140.282 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.093 --------------- cycle= 10 -------------------------------------------------- | group= 1 rot/tran=( 4.68 -1.36 1.26 -0.16 0.89 -0.43) | | group= 2 rot/tran=( -6.75 -2.61 -0.28 0.00 0.00 0.00) | | Etotal =9065.252 grad(E)=1.360 E(XREF)=9065.252 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.093 --------------- cycle= 11 -------------------------------------------------- | group= 1 rot/tran=( 6.71 -2.30 2.32 0.62 0.87 -1.30) | | group= 2 rot/tran=( -8.26 -2.42 -0.76 0.00 0.00 0.00) | | Etotal =9066.571 grad(E)=1.361 E(XREF)=9066.571 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.097 --------------- cycle= 12 -------------------------------------------------- | group= 1 rot/tran=( 5.66 -1.81 1.77 0.22 0.88 -0.85) | | group= 2 rot/tran=( -7.48 -2.52 -0.52 0.00 0.00 0.00) | | Etotal =9030.453 grad(E)=1.372 E(XREF)=9030.453 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.105 --------------- cycle= 13 -------------------------------------------------- | group= 1 rot/tran=( 8.07 -3.09 3.19 0.20 0.97 -1.12) | | group= 2 rot/tran=( -8.62 -2.11 -1.01 0.00 0.00 0.00) | | Etotal =8953.997 grad(E)=1.346 E(XREF)=8953.997 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.105 --------------- cycle= 14 -------------------------------------------------- | group= 1 rot/tran=( 7.59 -2.83 2.91 0.20 0.95 -1.07) | | group= 2 rot/tran=( -8.40 -2.19 -0.91 0.00 0.00 0.00) | | Etotal =8947.975 grad(E)=1.349 E(XREF)=8947.975 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.113 --------------- cycle= 15 -------------------------------------------------- | group= 1 rot/tran=( 8.20 -3.09 3.48 0.07 1.02 -0.34) | | group= 2 rot/tran=( -8.32 -1.90 -0.99 0.00 0.00 0.00) | | Etotal =8873.133 grad(E)=1.343 E(XREF)=8873.133 | ------------------------------------------------------------------------------- ZXCGR: NSTEP limit reached XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.113 --------------- cycle= 16 -------------------------------------------------- | group= 1 rot/tran=( 8.20 -3.09 3.48 0.07 1.02 -0.34) | | group= 2 rot/tran=( -8.32 -1.90 -0.99 0.00 0.00 0.00) | | Etotal =8873.133 grad(E)=1.343 E(XREF)=8873.133 | ------------------------------------------------------------------------------- RIGID: main coordinates set to best minimum X-PLOR>minimize rigid RIGID> group=( resid 1:106 and segid L ) {*VL: variable, light chain.*} SELRPN: 1003 atoms have been selected out of 3957 RIGID> group=( resid 107:212 and segid L ) {*CL: constant, light chain.*} SELRPN: 1022 atoms have been selected out of 3957 RIGID> group=( resid 1:116 and segid H ) {*VH: variable, heavy chain.*} SELRPN: 1076 atoms have been selected out of 3957 RIGID> group=( resid 117:213 and segid H ) {*CH1:constant, heavy chain.*} SELRPN: 856 atoms have been selected out of 3957 RIGID> nstep=25 RIGID> drop=10. RIGID> translation=false {* Translation of the last group is kept fixed. *} RIGID>end XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.113 --------------- cycle= 1 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | group= 2 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | group= 3 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | group= 4 rot/tran=( 0.00 0.00 0.00 0.00 0.00 0.00) | | Etotal =8873.133 grad(E)=1.343 E(XREF)=8873.133 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.114 --------------- cycle= 2 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.01 -0.01 0.02 0.01 0.01) | | group= 2 rot/tran=( 0.00 0.01 0.00 0.00 -0.04 -0.03) | | group= 3 rot/tran=( 0.00 0.01 0.01 -0.01 -0.01 -0.02) | | group= 4 rot/tran=( 0.01 0.00 0.00 0.00 0.00 0.00) | | Etotal =8863.452 grad(E)=1.343 E(XREF)=8863.452 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.119 --------------- cycle= 3 -------------------------------------------------- | group= 1 rot/tran=( -0.01 0.07 -0.08 0.24 0.09 0.10) | | group= 2 rot/tran=( 0.00 0.06 -0.01 0.01 -0.36 -0.28) | | group= 3 rot/tran=( 0.04 0.08 0.13 -0.08 -0.13 -0.17) | | group= 4 rot/tran=( 0.11 0.04 -0.01 0.00 0.00 0.00) | | Etotal =8808.165 grad(E)=1.342 E(XREF)=8808.165 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.120 --------------- cycle= 4 -------------------------------------------------- | group= 1 rot/tran=( -0.02 0.08 -0.10 0.31 0.12 0.12) | | group= 2 rot/tran=( 0.00 0.08 -0.01 0.02 -0.47 -0.36) | | group= 3 rot/tran=( 0.05 0.10 0.17 -0.10 -0.16 -0.22) | | group= 4 rot/tran=( 0.14 0.05 -0.01 0.00 0.00 0.00) | | Etotal =8804.953 grad(E)=1.340 E(XREF)=8804.953 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.123 --------------- cycle= 5 -------------------------------------------------- | group= 1 rot/tran=( 0.00 0.23 -0.23 0.23 0.00 0.05) | | group= 2 rot/tran=( 0.00 0.18 -0.04 0.15 -0.65 -0.58) | | group= 3 rot/tran=( 0.11 0.22 0.41 0.11 -0.40 -0.35) | | group= 4 rot/tran=( 0.32 0.13 -0.02 0.00 0.00 0.00) | | Etotal =8767.254 grad(E)=1.339 E(XREF)=8767.254 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.124 --------------- cycle= 6 -------------------------------------------------- | group= 1 rot/tran=( 0.01 0.28 -0.28 0.20 -0.05 0.02) | | group= 2 rot/tran=( 0.00 0.22 -0.06 0.21 -0.73 -0.67) | | group= 3 rot/tran=( 0.14 0.27 0.50 0.19 -0.49 -0.40) | | group= 4 rot/tran=( 0.40 0.16 -0.02 0.00 0.00 0.00) | | Etotal =8763.922 grad(E)=1.338 E(XREF)=8763.922 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.128 --------------- cycle= 7 -------------------------------------------------- | group= 1 rot/tran=( 0.03 0.60 -0.58 0.50 -0.49 -0.33) | | group= 2 rot/tran=( -0.02 0.46 -0.10 0.30 -0.81 -0.80) | | group= 3 rot/tran=( 0.25 0.58 1.04 0.30 -0.80 -0.48) | | group= 4 rot/tran=( 0.78 0.32 -0.04 0.00 0.00 0.00) | | Etotal =8722.499 grad(E)=1.338 E(XREF)=8722.499 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.128 --------------- cycle= 8 -------------------------------------------------- | group= 1 rot/tran=( 0.03 0.62 -0.59 0.52 -0.51 -0.34) | | group= 2 rot/tran=( -0.02 0.47 -0.10 0.31 -0.81 -0.81) | | group= 3 rot/tran=( 0.26 0.60 1.06 0.31 -0.81 -0.48) | | group= 4 rot/tran=( 0.79 0.33 -0.04 0.00 0.00 0.00) | | Etotal =8722.394 grad(E)=1.338 E(XREF)=8722.394 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.129 --------------- cycle= 9 -------------------------------------------------- | group= 1 rot/tran=( 0.08 0.95 -0.87 0.53 -0.84 -0.37) | | group= 2 rot/tran=( -0.02 0.72 -0.10 0.53 -1.02 -0.78) | | group= 3 rot/tran=( 0.38 0.95 1.66 0.32 -0.72 -0.58) | | group= 4 rot/tran=( 1.16 0.48 -0.06 0.00 0.00 0.00) | | Etotal =8710.558 grad(E)=1.332 E(XREF)=8710.558 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.129 --------------- cycle= 10 -------------------------------------------------- | group= 1 rot/tran=( 0.07 0.83 -0.78 0.53 -0.73 -0.36) | | group= 2 rot/tran=( -0.02 0.64 -0.10 0.45 -0.95 -0.79) | | group= 3 rot/tran=( 0.34 0.83 1.46 0.31 -0.75 -0.55) | | group= 4 rot/tran=( 1.04 0.43 -0.06 0.00 0.00 0.00) | | Etotal =8706.175 grad(E)=1.334 E(XREF)=8706.175 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.132 --------------- cycle= 11 -------------------------------------------------- | group= 1 rot/tran=( 0.12 1.06 -0.97 0.54 -0.75 -0.26) | | group= 2 rot/tran=( -0.01 0.80 -0.06 0.40 -0.98 -0.73) | | group= 3 rot/tran=( 0.43 1.08 1.89 0.37 -0.79 -0.46) | | group= 4 rot/tran=( 1.29 0.53 -0.06 0.00 0.00 0.00) | | Etotal =8683.424 grad(E)=1.337 E(XREF)=8683.424 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.133 --------------- cycle= 12 -------------------------------------------------- | group= 1 rot/tran=( 0.21 1.43 -1.28 0.55 -0.78 -0.10) | | group= 2 rot/tran=( 0.00 1.08 0.00 0.32 -1.03 -0.64) | | group= 3 rot/tran=( 0.58 1.49 2.61 0.47 -0.84 -0.31) | | group= 4 rot/tran=( 1.71 0.70 -0.08 0.00 0.00 0.00) | | Etotal =8668.381 grad(E)=1.342 E(XREF)=8668.381 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.131 --------------- cycle= 13 -------------------------------------------------- | group= 1 rot/tran=( 0.41 2.01 -1.75 0.56 -0.50 0.00) | | group= 2 rot/tran=( 0.06 1.45 0.14 0.58 -0.91 -0.29) | | group= 3 rot/tran=( 0.80 2.15 3.72 0.09 -0.97 0.10) | | group= 4 rot/tran=( 2.39 0.96 -0.12 0.00 0.00 0.00) | | Etotal =8694.934 grad(E)=1.318 E(XREF)=8694.934 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.134 --------------- cycle= 14 -------------------------------------------------- | group= 1 rot/tran=( 0.28 1.63 -1.44 0.56 -0.68 -0.07) | | group= 2 rot/tran=( 0.02 1.20 0.05 0.41 -0.99 -0.52) | | group= 3 rot/tran=( 0.66 1.72 2.99 0.34 -0.89 -0.17) | | group= 4 rot/tran=( 1.95 0.79 -0.09 0.00 0.00 0.00) | | Etotal =8655.774 grad(E)=1.334 E(XREF)=8655.774 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.135 --------------- cycle= 15 -------------------------------------------------- | group= 1 rot/tran=( 0.31 1.67 -1.47 0.50 -0.67 -0.04) | | group= 2 rot/tran=( 0.04 1.21 0.08 0.39 -0.89 -0.47) | | group= 3 rot/tran=( 0.67 1.77 3.08 0.31 -0.80 -0.12) | | group= 4 rot/tran=( 2.01 0.81 -0.10 0.00 0.00 0.00) | | Etotal =8650.378 grad(E)=1.336 E(XREF)=8650.378 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.135 --------------- cycle= 16 -------------------------------------------------- | group= 1 rot/tran=( 0.34 1.71 -1.49 0.46 -0.67 -0.01) | | group= 2 rot/tran=( 0.06 1.22 0.10 0.37 -0.81 -0.44) | | group= 3 rot/tran=( 0.67 1.80 3.15 0.29 -0.74 -0.09) | | group= 4 rot/tran=( 2.06 0.82 -0.11 0.00 0.00 0.00) | | Etotal =8649.023 grad(E)=1.338 E(XREF)=8649.023 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.135 --------------- cycle= 17 -------------------------------------------------- | group= 1 rot/tran=( 0.40 1.72 -1.49 0.50 -0.50 0.03) | | group= 2 rot/tran=( 0.13 1.19 0.17 0.22 -0.67 -0.43) | | group= 3 rot/tran=( 0.66 1.82 3.24 0.20 -0.60 -0.05) | | group= 4 rot/tran=( 2.15 0.84 -0.12 0.00 0.00 0.00) | | Etotal =8646.538 grad(E)=1.340 E(XREF)=8646.538 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.135 --------------- cycle= 18 -------------------------------------------------- | group= 1 rot/tran=( 0.38 1.72 -1.49 0.49 -0.56 0.02) | | group= 2 rot/tran=( 0.11 1.20 0.15 0.27 -0.72 -0.43) | | group= 3 rot/tran=( 0.66 1.82 3.21 0.23 -0.65 -0.07) | | group= 4 rot/tran=( 2.12 0.83 -0.12 0.00 0.00 0.00) | | Etotal =8645.856 grad(E)=1.339 E(XREF)=8645.856 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.136 --------------- cycle= 19 -------------------------------------------------- | group= 1 rot/tran=( 0.42 1.68 -1.44 0.43 -0.38 0.02) | | group= 2 rot/tran=( 0.17 1.13 0.20 0.24 -0.66 -0.46) | | group= 3 rot/tran=( 0.62 1.77 3.19 0.21 -0.54 -0.09) | | group= 4 rot/tran=( 2.15 0.82 -0.13 0.00 0.00 0.00) | | Etotal =8641.232 grad(E)=1.340 E(XREF)=8641.232 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.136 --------------- cycle= 20 -------------------------------------------------- | group= 1 rot/tran=( 0.48 1.63 -1.38 0.35 -0.15 0.02) | | group= 2 rot/tran=( 0.26 1.05 0.26 0.19 -0.60 -0.49) | | group= 3 rot/tran=( 0.57 1.70 3.17 0.19 -0.41 -0.12) | | group= 4 rot/tran=( 2.18 0.81 -0.14 0.00 0.00 0.00) | | Etotal =8640.112 grad(E)=1.342 E(XREF)=8640.112 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.136 --------------- cycle= 21 -------------------------------------------------- | group= 1 rot/tran=( 0.46 1.65 -1.40 0.37 -0.23 0.02) | | group= 2 rot/tran=( 0.23 1.08 0.24 0.21 -0.62 -0.48) | | group= 3 rot/tran=( 0.59 1.72 3.18 0.20 -0.46 -0.11) | | group= 4 rot/tran=( 2.17 0.81 -0.14 0.00 0.00 0.00) | | Etotal =8639.666 grad(E)=1.342 E(XREF)=8639.666 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.136 --------------- cycle= 22 -------------------------------------------------- | group= 1 rot/tran=( 0.47 1.50 -1.25 0.41 -0.06 -0.05) | | group= 2 rot/tran=( 0.34 0.93 0.26 0.23 -0.45 -0.55) | | group= 3 rot/tran=( 0.46 1.52 2.96 0.18 -0.36 -0.23) | | group= 4 rot/tran=( 2.14 0.75 -0.13 0.00 0.00 0.00) | | Etotal =8638.869 grad(E)=1.339 E(XREF)=8638.869 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.136 --------------- cycle= 23 -------------------------------------------------- | group= 1 rot/tran=( 0.47 1.56 -1.31 0.40 -0.13 -0.02) | | group= 2 rot/tran=( 0.29 0.99 0.25 0.22 -0.52 -0.52) | | group= 3 rot/tran=( 0.51 1.61 3.05 0.19 -0.40 -0.18) | | group= 4 rot/tran=( 2.15 0.78 -0.13 0.00 0.00 0.00) | | Etotal =8637.895 grad(E)=1.340 E(XREF)=8637.895 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.136 --------------- cycle= 24 -------------------------------------------------- | group= 1 rot/tran=( 0.46 1.57 -1.31 0.41 -0.17 -0.04) | | group= 2 rot/tran=( 0.31 1.00 0.24 0.27 -0.50 -0.51) | | group= 3 rot/tran=( 0.49 1.60 3.06 0.20 -0.40 -0.16) | | group= 4 rot/tran=( 2.19 0.77 -0.12 0.00 0.00 0.00) | | Etotal =8636.893 grad(E)=1.339 E(XREF)=8636.893 | ------------------------------------------------------------------------------- XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.136 --------------- cycle= 25 -------------------------------------------------- | group= 1 rot/tran=( 0.46 1.57 -1.31 0.41 -0.17 -0.05) | | group= 2 rot/tran=( 0.31 1.00 0.24 0.28 -0.49 -0.51) | | group= 3 rot/tran=( 0.49 1.59 3.06 0.20 -0.40 -0.16) | | group= 4 rot/tran=( 2.19 0.77 -0.12 0.00 0.00 0.00) | | Etotal =8636.890 grad(E)=1.339 E(XREF)=8636.890 | ------------------------------------------------------------------------------- ZXCGR: NSTEP limit reached XRTEST: number of selected reflections 12319 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TRE2E2: Corr = 0.136 --------------- cycle= 26 -------------------------------------------------- | group= 1 rot/tran=( 0.46 1.57 -1.31 0.41 -0.17 -0.05) | | group= 2 rot/tran=( 0.31 1.00 0.24 0.28 -0.49 -0.51) | | group= 3 rot/tran=( 0.49 1.59 3.06 0.20 -0.40 -0.16) | | group= 4 rot/tran=( 2.19 0.77 -0.12 0.00 0.00 0.00) | | Etotal =8636.890 grad(E)=1.339 E(XREF)=8636.890 | ------------------------------------------------------------------------------- RIGID: main coordinates set to best minimum X-PLOR> X-PLOR> X-PLOR> {*Turn the crystal symmetry on to *} X-PLOR> {*carry out the translation search.*} X-PLOR>xrefin XREFINE>{===>} XREFINE> symmetry=(x,y,z) {*Operators for crystal symmetry P2(1).*} XREFINE> symmetry=(-x,y+1/2,-z) XREFINE> reduce XREDUC: mapping reflections into standard asymmetric unit. XREDU2: 16313 reflections have been deleted. Info: obsolete command. Reflections are always reduced. XREFINE>end X-PLOR> X-PLOR> X-PLOR> {*Get ready for the translation search.*} X-PLOR>xrefin XREFINE> {*Set the grid size for the translation search; *} XREFINE> {*it should be less than 1/3 high-resolution limit.*} XREFINE> {*This is a very conservative estimate. In *} XREFINE> {*many cases it will be sufficient to double*} XREFINE> {*this estimate. *} XREFINE> XREFINE> evaluate ( $gridx=2. /44. ) EVALUATE: symbol $GRIDX set to 0.454545E-01 (real) XREFINE> evaluate ( $gridz=2. /80. ) EVALUATE: symbol $GRIDZ set to 0.250000E-01 (real) XREFINE> evaluate ( $grid=min($gridx,$gridz) ) EVALUATE: symbol $GRID set to 0.250000E-01 (real) XREFINE> search translation TRANSL> TRANSL> mode=fractional TRANSL> xgrid=0.0 $grid 0.5 {*We have to search only in x,z in this*} TRANSL> ygrid=0. 0. 0. {*space group. In general, we have to *} TRANSL> zgrid=0. $grid 0.5 {*specify an asymmetric unit for the *} TRANSL> {*translation function. The basis *} TRANSL> {* vectors of the Eucledian normalizer *} TRANSL> {* of the space group provides an *} TRANSL> {* asymmetric unit. *} TRANSL> TRANSL> TRANSL> nlist=1000 {*List the 1000 best solutions; *} TRANSL> {*the list is returned in the standard*} TRANSL> {*output file. *} TRANSL> TRANSL> output=translation1.3dmatrix {*Output matrix for plotting.*} TRANSL> {*This can be verbose for 3d *} TRANSL> {*translation functions! *} TRANSL> TRANSL> end ASSFIL: file translation1.3dmatrix opened. XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 6218 TSEARCH: computing structure factors for symmetry unit # 1 XRTEST: number of selected reflections 6218 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TSEARCH: computing structure factors for symmetry unit # 2 XRTEST: number of selected reflections 6218 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 36,125, 54] and sublattice [ 36( 37),125(125), 54] TSEARCH: the search is carried out with 1-XREF/wa where XREF is determined by the target "E2E2" Summary of translation search: number of grid points= 441 mean of T-function= 0.133 sigma of T-function= 0.012 maximum of T-function= 0.193 minimum of T-function= 0.103 List of first 441 highest peaks Orthogonal A coordinates Fractional coordinates T=( 3.291 0.000 6.654) TF=( 0.125 0.000 0.100) T= 0.1929 T=( 2.745 0.000 4.991) TF=( 0.100 0.000 0.075) T= 0.1746 T=( 2.188 0.000 6.654) TF=( 0.100 0.000 0.100) T= 0.1673 T=( 13.790 0.000 1.664) TF=( 0.325 0.000 0.025) T= 0.1644 T=( -1.680 0.000 8.318) TF=( 0.025 0.000 0.125) T= 0.1628 T=( 10.421 0.000 21.627) TF=( 0.400 0.000 0.325) T= 0.1601 T=( -2.294 0.000 29.945) TF=( 0.175 0.000 0.450) T= 0.1592 T=( -2.246 0.000 13.309) TF=( 0.050 0.000 0.200) T= 0.1588 T=( 6.017 0.000 18.300) TF=( 0.275 0.000 0.275) T= 0.1584 T=( 3.800 0.000 21.627) TF=( 0.250 0.000 0.325) T= 0.1583 T=( 8.272 0.000 1.664) TF=( 0.200 0.000 0.025) T= 0.1569 T=( 15.421 0.000 9.982) TF=( 0.425 0.000 0.150) T= 0.1563 T=( 7.638 0.000 29.945) TF=( 0.400 0.000 0.450) T= 0.1556 T=( 1.622 0.000 11.645) TF=( 0.125 0.000 0.175) T= 0.1556 T=( 9.923 0.000 3.327) TF=( 0.250 0.000 0.050) T= 0.1554 T=( 12.687 0.000 1.664) TF=( 0.300 0.000 0.025) T= 0.1552 T=( -6.142 0.000 24.954) TF=( 0.050 0.000 0.375) T= 0.1549 T=( 4.337 0.000 26.618) TF=( 0.300 0.000 0.400) T= 0.1547 T=( 12.091 0.000 16.636) TF=( 0.400 0.000 0.250) T= 0.1543 T=( 3.848 0.000 4.991) TF=( 0.125 0.000 0.075) T= 0.1541 T=( 5.518 0.000 0.000) TF=( 0.125 0.000 0.000) T= 0.1540 T=( -5.615 0.000 33.272) TF=( 0.125 0.000 0.500) T= 0.1540 T=( 6.593 0.000 9.982) TF=( 0.225 0.000 0.150) T= 0.1538 T=( -7.265 0.000 31.608) TF=( 0.075 0.000 0.475) T= 0.1537 T=( 9.855 0.000 26.618) TF=( 0.425 0.000 0.400) T= 0.1531 T=( 4.414 0.000 0.000) TF=( 0.100 0.000 0.000) T= 0.1524 T=( -6.718 0.000 33.272) TF=( 0.100 0.000 0.500) T= 0.1524 T=( 0.000 0.000 0.000) TF=( 0.000 0.000 0.000) T= 0.1521 T=( -11.133 0.000 33.272) TF=( 0.000 0.000 0.500) T= 0.1521 T=( 22.072 0.000 0.000) TF=( 0.500 0.000 0.000) T= 0.1521 T=( 10.939 0.000 33.272) TF=( 0.500 0.000 0.500) T= 0.1521 T=( 5.489 0.000 9.982) TF=( 0.200 0.000 0.150) T= 0.1517 T=( 1.046 0.000 19.963) TF=( 0.175 0.000 0.300) T= 0.1514 T=( -5.039 0.000 24.954) TF=( 0.075 0.000 0.375) T= 0.1514 T=( -0.634 0.000 28.281) TF=( 0.200 0.000 0.425) T= 0.1513 T=( 1.065 0.000 13.309) TF=( 0.125 0.000 0.200) T= 0.1503 T=( -7.256 0.000 28.281) TF=( 0.050 0.000 0.425) T= 0.1502 T=( -4.472 0.000 19.963) TF=( 0.050 0.000 0.300) T= 0.1501 T=( -1.113 0.000 3.327) TF=( 0.000 0.000 0.050) T= 0.1500 T=( 20.959 0.000 3.327) TF=( 0.500 0.000 0.050) T= 0.1500 T=( 11.017 0.000 6.654) TF=( 0.300 0.000 0.100) T= 0.1500 T=( -8.369 0.000 31.608) TF=( 0.050 0.000 0.475) T= 0.1499 T=( 14.318 0.000 9.982) TF=( 0.400 0.000 0.150) T= 0.1498 T=( -5.576 0.000 19.963) TF=( 0.025 0.000 0.300) T= 0.1497 T=( -3.925 0.000 21.627) TF=( 0.075 0.000 0.325) T= 0.1495 T=( 0.508 0.000 14.972) TF=( 0.125 0.000 0.225) T= 0.1489 T=( 16.544 0.000 3.327) TF=( 0.400 0.000 0.050) T= 0.1486 T=( 0.499 0.000 18.300) TF=( 0.150 0.000 0.275) T= 0.1485 T=( -8.349 0.000 24.954) TF=( 0.000 0.000 0.375) T= 0.1481 T=( 13.723 0.000 24.954) TF=( 0.500 0.000 0.375) T= 0.1481 T=( 10.968 0.000 23.290) TF=( 0.425 0.000 0.350) T= 0.1480 T=( 3.838 0.000 8.318) TF=( 0.150 0.000 0.125) T= 0.1478 T=( 7.648 0.000 26.618) TF=( 0.375 0.000 0.400) T= 0.1478 T=( 8.751 0.000 26.618) TF=( 0.400 0.000 0.400) T= 0.1471 T=( -3.954 0.000 31.608) TF=( 0.150 0.000 0.475) T= 0.1470 T=( 5.988 0.000 28.281) TF=( 0.350 0.000 0.425) T= 0.1467 T=( 10.460 0.000 8.318) TF=( 0.300 0.000 0.125) T= 0.1465 T=( -5.566 0.000 16.636) TF=( 0.000 0.000 0.250) T= 0.1462 T=( 16.506 0.000 16.636) TF=( 0.500 0.000 0.250) T= 0.1462 T=( 20.412 0.000 1.664) TF=( 0.475 0.000 0.025) T= 0.1462 T=( -0.068 0.000 23.290) TF=( 0.175 0.000 0.350) T= 0.1457 T=( 1.104 0.000 0.000) TF=( 0.025 0.000 0.000) T= 0.1456 T=( -10.029 0.000 33.272) TF=( 0.025 0.000 0.500) T= 0.1456 T=( -2.851 0.000 31.608) TF=( 0.175 0.000 0.475) T= 0.1454 T=( 6.007 0.000 21.627) TF=( 0.300 0.000 0.325) T= 0.1454 T=( -1.747 0.000 31.608) TF=( 0.200 0.000 0.475) T= 0.1453 T=( 2.120 0.000 29.945) TF=( 0.275 0.000 0.450) T= 0.1452 T=( -1.171 0.000 23.290) TF=( 0.150 0.000 0.350) T= 0.1452 T=( 14.327 0.000 6.654) TF=( 0.375 0.000 0.100) T= 0.1448 T=( 9.298 0.000 28.281) TF=( 0.425 0.000 0.425) T= 0.1447 T=( 2.716 0.000 14.972) TF=( 0.175 0.000 0.225) T= 0.1445 T=( -2.831 0.000 24.954) TF=( 0.125 0.000 0.375) T= 0.1443 T=( -1.152 0.000 16.636) TF=( 0.100 0.000 0.250) T= 0.1442 T=( 15.441 0.000 3.327) TF=( 0.375 0.000 0.050) T= 0.1441 T=( -5.019 0.000 18.300) TF=( 0.025 0.000 0.275) T= 0.1441 T=( 9.337 0.000 14.972) TF=( 0.325 0.000 0.225) T= 0.1440 T=( 2.149 0.000 19.963) TF=( 0.200 0.000 0.300) T= 0.1439 T=( 8.761 0.000 23.290) TF=( 0.375 0.000 0.350) T= 0.1439 T=( -3.935 0.000 24.954) TF=( 0.100 0.000 0.375) T= 0.1438 T=( 11.544 0.000 14.972) TF=( 0.375 0.000 0.225) T= 0.1435 T=( 1.602 0.000 18.300) TF=( 0.175 0.000 0.275) T= 0.1435 T=( 3.243 0.000 23.290) TF=( 0.250 0.000 0.350) T= 0.1433 T=( -3.349 0.000 13.309) TF=( 0.025 0.000 0.200) T= 0.1432 T=( 13.243 0.000 0.000) TF=( 0.300 0.000 0.000) T= 0.1431 T=( 2.111 0.000 33.272) TF=( 0.300 0.000 0.500) T= 0.1431 T=( 6.055 0.000 4.991) TF=( 0.175 0.000 0.075) T= 0.1430 T=( 14.845 0.000 18.300) TF=( 0.475 0.000 0.275) T= 0.1427 T=( -3.340 0.000 9.982) TF=( 0.000 0.000 0.150) T= 0.1426 T=( 18.732 0.000 9.982) TF=( 0.500 0.000 0.150) T= 0.1426 T=( 3.233 0.000 26.618) TF=( 0.275 0.000 0.400) T= 0.1424 T=( -3.388 0.000 26.618) TF=( 0.125 0.000 0.400) T= 0.1424 T=( 11.506 0.000 28.281) TF=( 0.475 0.000 0.425) T= 0.1422 T=( 9.376 0.000 1.664) TF=( 0.225 0.000 0.025) T= 0.1422 T=( 15.968 0.000 11.645) TF=( 0.450 0.000 0.175) T= 0.1422 T=( 8.253 0.000 8.318) TF=( 0.250 0.000 0.125) T= 0.1421 T=( 17.648 0.000 3.327) TF=( 0.425 0.000 0.050) T= 0.1420 T=( 12.629 0.000 21.627) TF=( 0.450 0.000 0.325) T= 0.1418 T=( 1.651 0.000 1.664) TF=( 0.050 0.000 0.025) T= 0.1417 T=( 7.130 0.000 14.972) TF=( 0.275 0.000 0.225) T= 0.1415 T=( 5.450 0.000 23.290) TF=( 0.300 0.000 0.350) T= 0.1413 T=( 0.537 0.000 4.991) TF=( 0.050 0.000 0.075) T= 0.1413 T=( 6.554 0.000 23.290) TF=( 0.325 0.000 0.350) T= 0.1411 T=( -0.586 0.000 11.645) TF=( 0.075 0.000 0.175) T= 0.1411 T=( 1.564 0.000 31.608) TF=( 0.275 0.000 0.475) T= 0.1410 T=( 5.460 0.000 19.963) TF=( 0.275 0.000 0.300) T= 0.1410 T=( 5.508 0.000 3.327) TF=( 0.150 0.000 0.050) T= 0.1409 T=( 14.298 0.000 16.636) TF=( 0.450 0.000 0.250) T= 0.1408 T=( 17.091 0.000 4.991) TF=( 0.425 0.000 0.075) T= 0.1408 T=( 14.884 0.000 4.991) TF=( 0.375 0.000 0.075) T= 0.1406 T=( 7.149 0.000 8.318) TF=( 0.225 0.000 0.125) T= 0.1406 T=( 3.224 0.000 29.945) TF=( 0.300 0.000 0.450) T= 0.1405 T=( 8.790 0.000 13.309) TF=( 0.300 0.000 0.200) T= 0.1403 T=( 2.725 0.000 11.645) TF=( 0.150 0.000 0.175) T= 0.1402 T=( 7.159 0.000 4.991) TF=( 0.200 0.000 0.075) T= 0.1401 T=( -8.916 0.000 29.945) TF=( 0.025 0.000 0.450) T= 0.1400 T=( 12.677 0.000 4.991) TF=( 0.325 0.000 0.075) T= 0.1400 T=( 11.525 0.000 21.627) TF=( 0.425 0.000 0.325) T= 0.1400 T=( -5.010 0.000 14.972) TF=( 0.000 0.000 0.225) T= 0.1398 T=( 17.062 0.000 14.972) TF=( 0.500 0.000 0.225) T= 0.1398 T=( -0.576 0.000 8.318) TF=( 0.050 0.000 0.125) T= 0.1397 T=( 4.884 0.000 28.281) TF=( 0.325 0.000 0.425) T= 0.1396 T=( 15.402 0.000 16.636) TF=( 0.475 0.000 0.250) T= 0.1396 T=( 8.234 0.000 14.972) TF=( 0.300 0.000 0.225) T= 0.1396 T=( 19.308 0.000 1.664) TF=( 0.450 0.000 0.025) T= 0.1395 T=( 2.207 0.000 0.000) TF=( 0.050 0.000 0.000) T= 0.1394 T=( -8.925 0.000 33.272) TF=( 0.050 0.000 0.500) T= 0.1394 T=( -7.803 0.000 26.618) TF=( 0.025 0.000 0.400) T= 0.1391 T=( -6.680 0.000 19.963) TF=( 0.000 0.000 0.300) T= 0.1391 T=( 15.392 0.000 19.963) TF=( 0.500 0.000 0.300) T= 0.1391 T=( 9.913 0.000 6.654) TF=( 0.275 0.000 0.100) T= 0.1388 T=( 10.441 0.000 14.972) TF=( 0.350 0.000 0.225) T= 0.1388 T=( 0.518 0.000 11.645) TF=( 0.100 0.000 0.175) T= 0.1388 T=( 4.952 0.000 4.991) TF=( 0.150 0.000 0.075) T= 0.1387 T=( 6.036 0.000 11.645) TF=( 0.225 0.000 0.175) T= 0.1387 T=( -6.689 0.000 23.290) TF=( 0.025 0.000 0.350) T= 0.1386 T=( -1.162 0.000 19.963) TF=( 0.125 0.000 0.300) T= 0.1385 T=( 13.195 0.000 16.636) TF=( 0.425 0.000 0.250) T= 0.1385 T=( -8.906 0.000 26.618) TF=( 0.000 0.000 0.400) T= 0.1385 T=( 13.166 0.000 26.618) TF=( 0.500 0.000 0.400) T= 0.1385 T=( 11.026 0.000 3.327) TF=( 0.275 0.000 0.050) T= 0.1383 T=( -1.191 0.000 29.945) TF=( 0.200 0.000 0.450) T= 0.1381 T=( 5.479 0.000 13.309) TF=( 0.225 0.000 0.200) T= 0.1380 T=( 2.159 0.000 16.636) TF=( 0.175 0.000 0.250) T= 0.1377 T=( 18.761 0.000 0.000) TF=( 0.425 0.000 0.000) T= 0.1376 T=( 7.629 0.000 33.272) TF=( 0.425 0.000 0.500) T= 0.1376 T=( 4.405 0.000 3.327) TF=( 0.125 0.000 0.050) T= 0.1376 T=( -6.133 0.000 21.627) TF=( 0.025 0.000 0.325) T= 0.1374 T=( -1.738 0.000 28.281) TF=( 0.175 0.000 0.425) T= 0.1373 T=( 11.007 0.000 9.982) TF=( 0.325 0.000 0.150) T= 0.1372 T=( 4.903 0.000 21.627) TF=( 0.275 0.000 0.325) T= 0.1372 T=( -2.793 0.000 11.645) TF=( 0.025 0.000 0.175) T= 0.1369 T=( 3.780 0.000 28.281) TF=( 0.300 0.000 0.425) T= 0.1369 T=( -9.472 0.000 31.608) TF=( 0.025 0.000 0.475) T= 0.1368 T=( 10.988 0.000 16.636) TF=( 0.375 0.000 0.250) T= 0.1368 T=( -4.453 0.000 13.309) TF=( 0.000 0.000 0.200) T= 0.1363 T=( 17.619 0.000 13.309) TF=( 0.500 0.000 0.200) T= 0.1363 T=( 14.308 0.000 13.309) TF=( 0.425 0.000 0.200) T= 0.1361 T=( 3.790 0.000 24.954) TF=( 0.275 0.000 0.375) T= 0.1361 T=( -1.670 0.000 4.991) TF=( 0.000 0.000 0.075) T= 0.1360 T=( 20.402 0.000 4.991) TF=( 0.500 0.000 0.075) T= 0.1360 T=( -0.048 0.000 16.636) TF=( 0.125 0.000 0.250) T= 0.1360 T=( -2.265 0.000 19.963) TF=( 0.100 0.000 0.300) T= 0.1359 T=( 10.450 0.000 11.645) TF=( 0.325 0.000 0.175) T= 0.1359 T=( -1.181 0.000 26.618) TF=( 0.175 0.000 0.400) T= 0.1357 T=( 15.978 0.000 8.318) TF=( 0.425 0.000 0.125) T= 0.1356 T=( 12.101 0.000 13.309) TF=( 0.375 0.000 0.200) T= 0.1355 T=( -2.227 0.000 6.654) TF=( 0.000 0.000 0.100) T= 0.1355 T=( 19.845 0.000 6.654) TF=( 0.500 0.000 0.100) T= 0.1355 T=( 15.959 0.000 14.972) TF=( 0.475 0.000 0.225) T= 0.1354 T=( 17.638 0.000 6.654) TF=( 0.450 0.000 0.100) T= 0.1353 T=( 12.648 0.000 14.972) TF=( 0.400 0.000 0.225) T= 0.1353 T=( 2.667 0.000 31.608) TF=( 0.300 0.000 0.475) T= 0.1349 T=( 18.185 0.000 8.318) TF=( 0.475 0.000 0.125) T= 0.1347 T=( -0.058 0.000 19.963) TF=( 0.150 0.000 0.300) T= 0.1346 T=( 7.696 0.000 9.982) TF=( 0.250 0.000 0.150) T= 0.1346 T=( 9.865 0.000 23.290) TF=( 0.400 0.000 0.350) T= 0.1344 T=( 7.716 0.000 3.327) TF=( 0.200 0.000 0.050) T= 0.1343 T=( 11.564 0.000 8.318) TF=( 0.325 0.000 0.125) T= 0.1343 T=( 16.554 0.000 0.000) TF=( 0.375 0.000 0.000) T= 0.1342 T=( 5.421 0.000 33.272) TF=( 0.375 0.000 0.500) T= 0.1342 T=( 5.470 0.000 16.636) TF=( 0.250 0.000 0.250) T= 0.1342 T=( -1.142 0.000 13.309) TF=( 0.075 0.000 0.200) T= 0.1340 T=( 3.829 0.000 11.645) TF=( 0.175 0.000 0.175) T= 0.1339 T=( -6.152 0.000 28.281) TF=( 0.075 0.000 0.425) T= 0.1339 T=( 4.913 0.000 18.300) TF=( 0.250 0.000 0.275) T= 0.1338 T=( -7.793 0.000 23.290) TF=( 0.000 0.000 0.350) T= 0.1338 T=( 14.279 0.000 23.290) TF=( 0.500 0.000 0.350) T= 0.1338 T=( 4.923 0.000 14.972) TF=( 0.225 0.000 0.225) T= 0.1338 T=( 12.062 0.000 26.618) TF=( 0.475 0.000 0.400) T= 0.1336 T=( 4.874 0.000 31.608) TF=( 0.350 0.000 0.475) T= 0.1335 T=( 9.356 0.000 8.318) TF=( 0.275 0.000 0.125) T= 0.1335 T=( 19.855 0.000 3.327) TF=( 0.475 0.000 0.050) T= 0.1335 T=( -0.087 0.000 29.945) TF=( 0.225 0.000 0.450) T= 0.1333 T=( 9.874 0.000 19.963) TF=( 0.375 0.000 0.300) T= 0.1330 T=( 11.535 0.000 18.300) TF=( 0.400 0.000 0.275) T= 0.1329 T=( 13.205 0.000 13.309) TF=( 0.400 0.000 0.200) T= 0.1328 T=( 11.036 0.000 0.000) TF=( 0.250 0.000 0.000) T= 0.1327 T=( -0.097 0.000 33.272) TF=( 0.250 0.000 0.500) T= 0.1327 T=( -0.624 0.000 24.954) TF=( 0.175 0.000 0.375) T= 0.1327 T=( -7.236 0.000 21.627) TF=( 0.000 0.000 0.325) T= 0.1326 T=( 14.836 0.000 21.627) TF=( 0.500 0.000 0.325) T= 0.1326 T=( 6.564 0.000 19.963) TF=( 0.300 0.000 0.300) T= 0.1326 T=( 1.055 0.000 16.636) TF=( 0.150 0.000 0.250) T= 0.1325 T=( 13.224 0.000 6.654) TF=( 0.350 0.000 0.100) T= 0.1325 T=( 2.130 0.000 26.618) TF=( 0.250 0.000 0.400) T= 0.1325 T=( 8.800 0.000 9.982) TF=( 0.275 0.000 0.150) T= 0.1325 T=( -4.482 0.000 23.290) TF=( 0.075 0.000 0.350) T= 0.1325 T=( 15.431 0.000 6.654) TF=( 0.400 0.000 0.100) T= 0.1323 T=( 1.583 0.000 24.954) TF=( 0.225 0.000 0.375) T= 0.1320 T=( 4.366 0.000 16.636) TF=( 0.225 0.000 0.250) T= 0.1320 T=( 4.385 0.000 9.982) TF=( 0.175 0.000 0.150) T= 0.1320 T=( 12.638 0.000 18.300) TF=( 0.425 0.000 0.275) T= 0.1320 T=( 13.761 0.000 11.645) TF=( 0.400 0.000 0.175) T= 0.1320 T=( 4.347 0.000 23.290) TF=( 0.275 0.000 0.350) T= 0.1319 T=( 7.082 0.000 31.608) TF=( 0.400 0.000 0.475) T= 0.1318 T=( 12.140 0.000 0.000) TF=( 0.275 0.000 0.000) T= 0.1317 T=( 1.007 0.000 33.272) TF=( 0.275 0.000 0.500) T= 0.1317 T=( 17.658 0.000 0.000) TF=( 0.400 0.000 0.000) T= 0.1317 T=( 6.525 0.000 33.272) TF=( 0.400 0.000 0.500) T= 0.1317 T=( 10.978 0.000 19.963) TF=( 0.400 0.000 0.300) T= 0.1316 T=( -6.709 0.000 29.945) TF=( 0.075 0.000 0.450) T= 0.1316 T=( 0.479 0.000 24.954) TF=( 0.200 0.000 0.375) T= 0.1316 T=( 11.515 0.000 24.954) TF=( 0.450 0.000 0.375) T= 0.1313 T=( 8.819 0.000 3.327) TF=( 0.225 0.000 0.050) T= 0.1313 T=( -3.378 0.000 23.290) TF=( 0.100 0.000 0.350) T= 0.1312 T=( 9.347 0.000 11.645) TF=( 0.300 0.000 0.175) T= 0.1312 T=( 4.932 0.000 11.645) TF=( 0.200 0.000 0.175) T= 0.1312 T=( 17.082 0.000 8.318) TF=( 0.450 0.000 0.125) T= 0.1311 T=( 7.658 0.000 23.290) TF=( 0.350 0.000 0.350) T= 0.1311 T=( 1.017 0.000 29.945) TF=( 0.250 0.000 0.450) T= 0.1311 T=( 16.515 0.000 13.309) TF=( 0.475 0.000 0.200) T= 0.1311 T=( 9.289 0.000 31.608) TF=( 0.450 0.000 0.475) T= 0.1311 T=( 4.376 0.000 13.309) TF=( 0.200 0.000 0.200) T= 0.1311 T=( 9.884 0.000 16.636) TF=( 0.350 0.000 0.250) T= 0.1310 T=( -5.029 0.000 21.627) TF=( 0.050 0.000 0.325) T= 0.1310 T=( 15.988 0.000 4.991) TF=( 0.400 0.000 0.075) T= 0.1309 T=( -1.718 0.000 21.627) TF=( 0.125 0.000 0.325) T= 0.1307 T=( -0.595 0.000 14.972) TF=( 0.100 0.000 0.225) T= 0.1307 T=( -6.123 0.000 18.300) TF=( 0.000 0.000 0.275) T= 0.1306 T=( 15.949 0.000 18.300) TF=( 0.500 0.000 0.275) T= 0.1306 T=( 3.819 0.000 14.972) TF=( 0.200 0.000 0.225) T= 0.1304 T=( 0.547 0.000 1.664) TF=( 0.025 0.000 0.025) T= 0.1300 T=( 7.706 0.000 6.654) TF=( 0.225 0.000 0.100) T= 0.1300 T=( 7.101 0.000 24.954) TF=( 0.350 0.000 0.375) T= 0.1299 T=( 14.337 0.000 3.327) TF=( 0.350 0.000 0.050) T= 0.1299 T=( 6.065 0.000 1.664) TF=( 0.150 0.000 0.025) T= 0.1299 T=( -7.246 0.000 24.954) TF=( 0.025 0.000 0.375) T= 0.1298 T=( 5.431 0.000 29.945) TF=( 0.350 0.000 0.450) T= 0.1298 T=( -0.566 0.000 4.991) TF=( 0.025 0.000 0.075) T= 0.1297 T=( 15.450 0.000 0.000) TF=( 0.350 0.000 0.000) T= 0.1297 T=( 4.318 0.000 33.272) TF=( 0.350 0.000 0.500) T= 0.1297 T=( 6.026 0.000 14.972) TF=( 0.250 0.000 0.225) T= 0.1297 T=( 3.809 0.000 18.300) TF=( 0.225 0.000 0.275) T= 0.1297 T=( 2.140 0.000 23.290) TF=( 0.225 0.000 0.350) T= 0.1297 T=( 8.263 0.000 4.991) TF=( 0.225 0.000 0.075) T= 0.1296 T=( 17.629 0.000 9.982) TF=( 0.475 0.000 0.150) T= 0.1295 T=( -6.162 0.000 31.608) TF=( 0.100 0.000 0.475) T= 0.1295 T=( 9.894 0.000 13.309) TF=( 0.325 0.000 0.200) T= 0.1295 T=( 3.253 0.000 19.963) TF=( 0.225 0.000 0.300) T= 0.1294 T=( 4.942 0.000 8.318) TF=( 0.175 0.000 0.125) T= 0.1294 T=( 0.528 0.000 8.318) TF=( 0.075 0.000 0.125) T= 0.1293 T=( 18.742 0.000 6.654) TF=( 0.475 0.000 0.100) T= 0.1293 T=( 1.075 0.000 9.982) TF=( 0.100 0.000 0.150) T= 0.1291 T=( -2.841 0.000 28.281) TF=( 0.150 0.000 0.425) T= 0.1290 T=( 7.677 0.000 16.636) TF=( 0.300 0.000 0.250) T= 0.1288 T=( 20.968 0.000 0.000) TF=( 0.475 0.000 0.000) T= 0.1288 T=( 9.836 0.000 33.272) TF=( 0.475 0.000 0.500) T= 0.1288 T=( 2.754 0.000 1.664) TF=( 0.075 0.000 0.025) T= 0.1287 T=( -0.077 0.000 26.618) TF=( 0.200 0.000 0.400) T= 0.1287 T=( -0.010 0.000 3.327) TF=( 0.025 0.000 0.050) T= 0.1287 T=( -5.048 0.000 28.281) TF=( 0.100 0.000 0.425) T= 0.1287 T=( 10.402 0.000 28.281) TF=( 0.450 0.000 0.425) T= 0.1286 T=( 10.949 0.000 29.945) TF=( 0.475 0.000 0.450) T= 0.1286 T=( -10.019 0.000 29.945) TF=( 0.000 0.000 0.450) T= 0.1285 T=( 12.053 0.000 29.945) TF=( 0.500 0.000 0.450) T= 0.1285 T=( 2.696 0.000 21.627) TF=( 0.225 0.000 0.325) T= 0.1284 T=( 9.327 0.000 18.300) TF=( 0.350 0.000 0.275) T= 0.1284 T=( 0.470 0.000 28.281) TF=( 0.225 0.000 0.425) T= 0.1284 T=( -1.728 0.000 24.954) TF=( 0.150 0.000 0.375) T= 0.1283 T=( 12.667 0.000 8.318) TF=( 0.350 0.000 0.125) T= 0.1281 T=( 6.573 0.000 16.636) TF=( 0.275 0.000 0.250) T= 0.1281 T=( 4.894 0.000 24.954) TF=( 0.300 0.000 0.375) T= 0.1281 T=( 7.687 0.000 13.309) TF=( 0.275 0.000 0.200) T= 0.1281 T=( -2.783 0.000 8.318) TF=( 0.000 0.000 0.125) T= 0.1280 T=( 19.289 0.000 8.318) TF=( 0.500 0.000 0.125) T= 0.1280 T=( 13.771 0.000 8.318) TF=( 0.375 0.000 0.125) T= 0.1279 T=( -2.812 0.000 18.300) TF=( 0.075 0.000 0.275) T= 0.1279 T=( 4.327 0.000 29.945) TF=( 0.325 0.000 0.450) T= 0.1278 T=( 10.997 0.000 13.309) TF=( 0.350 0.000 0.200) T= 0.1277 T=( 10.412 0.000 24.954) TF=( 0.425 0.000 0.375) T= 0.1277 T=( 11.554 0.000 11.645) TF=( 0.350 0.000 0.175) T= 0.1276 T=( 3.282 0.000 9.982) TF=( 0.150 0.000 0.150) T= 0.1276 T=( -7.812 0.000 29.945) TF=( 0.050 0.000 0.450) T= 0.1276 T=( -3.916 0.000 18.300) TF=( 0.050 0.000 0.275) T= 0.1275 T=( 10.431 0.000 18.300) TF=( 0.375 0.000 0.275) T= 0.1275 T=( 7.169 0.000 1.664) TF=( 0.175 0.000 0.025) T= 0.1274 T=( 3.771 0.000 31.608) TF=( 0.325 0.000 0.475) T= 0.1274 T=( 12.120 0.000 6.654) TF=( 0.325 0.000 0.100) T= 0.1274 T=( 8.809 0.000 6.654) TF=( 0.250 0.000 0.100) T= 0.1274 T=( 14.865 0.000 11.645) TF=( 0.425 0.000 0.175) T= 0.1273 T=( -2.285 0.000 26.618) TF=( 0.150 0.000 0.400) T= 0.1273 T=( 13.742 0.000 18.300) TF=( 0.450 0.000 0.275) T= 0.1272 T=( 19.299 0.000 4.991) TF=( 0.475 0.000 0.075) T= 0.1272 T=( -3.398 0.000 29.945) TF=( 0.150 0.000 0.450) T= 0.1271 T=( 14.289 0.000 19.963) TF=( 0.475 0.000 0.300) T= 0.1270 T=( 13.214 0.000 9.982) TF=( 0.375 0.000 0.150) T= 0.1269 T=( 11.583 0.000 1.664) TF=( 0.275 0.000 0.025) T= 0.1269 T=( 18.752 0.000 3.327) TF=( 0.450 0.000 0.050) T= 0.1269 T=( 8.224 0.000 18.300) TF=( 0.325 0.000 0.275) T= 0.1268 T=( 8.185 0.000 31.608) TF=( 0.425 0.000 0.475) T= 0.1268 T=( 6.544 0.000 26.618) TF=( 0.350 0.000 0.400) T= 0.1266 T=( 5.997 0.000 24.954) TF=( 0.325 0.000 0.375) T= 0.1264 T=( -4.463 0.000 16.636) TF=( 0.025 0.000 0.250) T= 0.1262 T=( -1.709 0.000 18.300) TF=( 0.100 0.000 0.275) T= 0.1261 T=( 14.894 0.000 1.664) TF=( 0.350 0.000 0.025) T= 0.1260 T=( 2.677 0.000 28.281) TF=( 0.275 0.000 0.425) T= 0.1260 T=( -2.236 0.000 9.982) TF=( 0.025 0.000 0.150) T= 0.1260 T=( 18.195 0.000 4.991) TF=( 0.450 0.000 0.075) T= 0.1259 T=( 9.903 0.000 9.982) TF=( 0.300 0.000 0.150) T= 0.1258 T=( 7.140 0.000 11.645) TF=( 0.250 0.000 0.175) T= 0.1256 T=( 0.489 0.000 21.627) TF=( 0.175 0.000 0.325) T= 0.1249 T=( 8.742 0.000 29.945) TF=( 0.425 0.000 0.450) T= 0.1248 T=( -5.586 0.000 23.290) TF=( 0.050 0.000 0.350) T= 0.1246 T=( 7.111 0.000 21.627) TF=( 0.325 0.000 0.325) T= 0.1246 T=( 13.234 0.000 3.327) TF=( 0.325 0.000 0.050) T= 0.1245 T=( -0.039 0.000 13.309) TF=( 0.100 0.000 0.200) T= 0.1244 T=( 8.195 0.000 28.281) TF=( 0.400 0.000 0.425) T= 0.1244 T=( 12.111 0.000 9.982) TF=( 0.350 0.000 0.150) T= 0.1243 T=( 2.198 0.000 3.327) TF=( 0.075 0.000 0.050) T= 0.1242 T=( -5.605 0.000 29.945) TF=( 0.100 0.000 0.450) T= 0.1241 T=( 19.865 0.000 0.000) TF=( 0.450 0.000 0.000) T= 0.1240 T=( 8.732 0.000 33.272) TF=( 0.450 0.000 0.500) T= 0.1240 T=( 8.243 0.000 11.645) TF=( 0.275 0.000 0.175) T= 0.1239 T=( 1.573 0.000 28.281) TF=( 0.250 0.000 0.425) T= 0.1239 T=( 15.997 0.000 1.664) TF=( 0.375 0.000 0.025) T= 0.1236 T=( 2.178 0.000 9.982) TF=( 0.125 0.000 0.150) T= 0.1235 T=( 6.583 0.000 13.309) TF=( 0.250 0.000 0.200) T= 0.1235 T=( 9.318 0.000 21.627) TF=( 0.375 0.000 0.325) T= 0.1234 T=( -9.463 0.000 28.281) TF=( 0.000 0.000 0.425) T= 0.1234 T=( 12.609 0.000 28.281) TF=( 0.500 0.000 0.425) T= 0.1234 T=( 14.347 0.000 0.000) TF=( 0.325 0.000 0.000) T= 0.1234 T=( 3.214 0.000 33.272) TF=( 0.325 0.000 0.500) T= 0.1234 T=( -0.019 0.000 6.654) TF=( 0.050 0.000 0.100) T= 0.1234 T=( -3.369 0.000 19.963) TF=( 0.075 0.000 0.300) T= 0.1232 T=( 18.205 0.000 1.664) TF=( 0.425 0.000 0.025) T= 0.1231 T=( 17.101 0.000 1.664) TF=( 0.400 0.000 0.025) T= 0.1230 T=( -3.896 0.000 11.645) TF=( 0.000 0.000 0.175) T= 0.1230 T=( 18.176 0.000 11.645) TF=( 0.500 0.000 0.175) T= 0.1230 T=( 2.706 0.000 18.300) TF=( 0.200 0.000 0.275) T= 0.1228 T=( 6.612 0.000 3.327) TF=( 0.175 0.000 0.050) T= 0.1225 T=( 9.845 0.000 29.945) TF=( 0.450 0.000 0.450) T= 0.1225 T=( 6.046 0.000 8.318) TF=( 0.200 0.000 0.125) T= 0.1224 T=( 2.735 0.000 8.318) TF=( 0.125 0.000 0.125) T= 0.1223 T=( 8.771 0.000 19.963) TF=( 0.350 0.000 0.300) T= 0.1223 T=( 9.308 0.000 24.954) TF=( 0.400 0.000 0.375) T= 0.1223 T=( -0.605 0.000 18.300) TF=( 0.125 0.000 0.275) T= 0.1223 T=( -2.822 0.000 21.627) TF=( 0.100 0.000 0.325) T= 0.1219 T=( 17.072 0.000 11.645) TF=( 0.475 0.000 0.175) T= 0.1219 T=( 7.667 0.000 19.963) TF=( 0.325 0.000 0.300) T= 0.1218 T=( 12.619 0.000 24.954) TF=( 0.475 0.000 0.375) T= 0.1217 T=( 0.460 0.000 31.608) TF=( 0.250 0.000 0.475) T= 0.1217 T=( 6.535 0.000 29.945) TF=( 0.375 0.000 0.450) T= 0.1217 T=( 10.959 0.000 26.618) TF=( 0.450 0.000 0.400) T= 0.1216 T=( -10.576 0.000 31.608) TF=( 0.000 0.000 0.475) T= 0.1216 T=( 11.496 0.000 31.608) TF=( 0.500 0.000 0.475) T= 0.1216 T=( 9.932 0.000 0.000) TF=( 0.225 0.000 0.000) T= 0.1214 T=( -1.200 0.000 33.272) TF=( 0.225 0.000 0.500) T= 0.1214 T=( 13.752 0.000 14.972) TF=( 0.425 0.000 0.225) T= 0.1214 T=( 13.185 0.000 19.963) TF=( 0.450 0.000 0.300) T= 0.1214 T=( 2.169 0.000 13.309) TF=( 0.150 0.000 0.200) T= 0.1213 T=( 7.091 0.000 28.281) TF=( 0.375 0.000 0.425) T= 0.1212 T=( -0.557 0.000 1.664) TF=( 0.000 0.000 0.025) T= 0.1212 T=( 21.515 0.000 1.664) TF=( 0.500 0.000 0.025) T= 0.1212 T=( 5.978 0.000 31.608) TF=( 0.375 0.000 0.475) T= 0.1212 T=( -1.123 0.000 6.654) TF=( 0.025 0.000 0.100) T= 0.1211 T=( 12.658 0.000 11.645) TF=( 0.375 0.000 0.175) T= 0.1211 T=( 10.392 0.000 31.608) TF=( 0.475 0.000 0.475) T= 0.1210 T=( 6.622 0.000 0.000) TF=( 0.150 0.000 0.000) T= 0.1209 T=( -4.511 0.000 33.272) TF=( 0.150 0.000 0.500) T= 0.1209 T=( -2.256 0.000 16.636) TF=( 0.075 0.000 0.250) T= 0.1208 T=( 14.855 0.000 14.972) TF=( 0.450 0.000 0.225) T= 0.1206 T=( 2.687 0.000 24.954) TF=( 0.250 0.000 0.375) T= 0.1206 T=( 13.732 0.000 21.627) TF=( 0.475 0.000 0.325) T= 0.1201 T=( 15.412 0.000 13.309) TF=( 0.450 0.000 0.200) T= 0.1199 T=( 1.084 0.000 6.654) TF=( 0.075 0.000 0.100) T= 0.1196 T=( 7.725 0.000 0.000) TF=( 0.175 0.000 0.000) T= 0.1196 T=( -3.407 0.000 33.272) TF=( 0.175 0.000 0.500) T= 0.1196 T=( -1.689 0.000 11.645) TF=( 0.050 0.000 0.175) T= 0.1194 T=( -3.945 0.000 28.281) TF=( 0.125 0.000 0.425) T= 0.1193 T=( 8.780 0.000 16.636) TF=( 0.325 0.000 0.250) T= 0.1193 T=( 1.593 0.000 21.627) TF=( 0.200 0.000 0.325) T= 0.1192 T=( 13.781 0.000 4.991) TF=( 0.350 0.000 0.075) T= 0.1192 T=( -6.699 0.000 26.618) TF=( 0.050 0.000 0.400) T= 0.1189 T=( 3.301 0.000 3.327) TF=( 0.100 0.000 0.050) T= 0.1187 T=( -2.802 0.000 14.972) TF=( 0.050 0.000 0.225) T= 0.1186 T=( 3.311 0.000 0.000) TF=( 0.075 0.000 0.000) T= 0.1184 T=( -7.822 0.000 33.272) TF=( 0.075 0.000 0.500) T= 0.1184 T=( 5.499 0.000 6.654) TF=( 0.175 0.000 0.100) T= 0.1181 T=( 1.612 0.000 14.972) TF=( 0.150 0.000 0.225) T= 0.1179 T=( -1.133 0.000 9.982) TF=( 0.050 0.000 0.150) T= 0.1179 T=( 8.214 0.000 21.627) TF=( 0.350 0.000 0.325) T= 0.1175 T=( 8.205 0.000 24.954) TF=( 0.375 0.000 0.375) T= 0.1175 T=( -0.644 0.000 31.608) TF=( 0.225 0.000 0.475) T= 0.1174 T=( 9.366 0.000 4.991) TF=( 0.250 0.000 0.075) T= 0.1174 T=( -0.615 0.000 21.627) TF=( 0.150 0.000 0.325) T= 0.1172 T=( -4.492 0.000 26.618) TF=( 0.100 0.000 0.400) T= 0.1170 T=( 3.858 0.000 1.664) TF=( 0.100 0.000 0.025) T= 0.1170 T=( 1.094 0.000 3.327) TF=( 0.050 0.000 0.050) T= 0.1167 T=( 7.120 0.000 18.300) TF=( 0.300 0.000 0.275) T= 0.1167 T=( -3.906 0.000 14.972) TF=( 0.025 0.000 0.225) T= 0.1163 T=( 11.573 0.000 4.991) TF=( 0.300 0.000 0.075) T= 0.1156 T=( 3.262 0.000 16.636) TF=( 0.200 0.000 0.250) T= 0.1153 T=( -5.595 0.000 26.618) TF=( 0.075 0.000 0.400) T= 0.1152 T=( 4.395 0.000 6.654) TF=( 0.150 0.000 0.100) T= 0.1149 T=( 1.631 0.000 8.318) TF=( 0.100 0.000 0.125) T= 0.1149 T=( 1.036 0.000 23.290) TF=( 0.200 0.000 0.350) T= 0.1146 T=( 4.356 0.000 19.963) TF=( 0.250 0.000 0.300) T= 0.1141 T=( -1.699 0.000 14.972) TF=( 0.075 0.000 0.225) T= 0.1141 T=( 12.082 0.000 19.963) TF=( 0.425 0.000 0.300) T= 0.1141 T=( 10.479 0.000 1.664) TF=( 0.250 0.000 0.025) T= 0.1138 T=( -4.501 0.000 29.945) TF=( 0.125 0.000 0.450) T= 0.1138 T=( -2.275 0.000 23.290) TF=( 0.125 0.000 0.350) T= 0.1133 T=( 12.072 0.000 23.290) TF=( 0.450 0.000 0.350) T= 0.1132 T=( 13.176 0.000 23.290) TF=( 0.475 0.000 0.350) T= 0.1125 T=( -3.359 0.000 16.636) TF=( 0.050 0.000 0.250) T= 0.1124 T=( 4.961 0.000 1.664) TF=( 0.125 0.000 0.025) T= 0.1123 T=( 8.829 0.000 0.000) TF=( 0.200 0.000 0.000) T= 0.1111 T=( -2.304 0.000 33.272) TF=( 0.200 0.000 0.500) T= 0.1111 T=( 1.641 0.000 4.991) TF=( 0.075 0.000 0.075) T= 0.1110 T=( 16.535 0.000 6.654) TF=( 0.425 0.000 0.100) T= 0.1109 T=( 3.272 0.000 13.309) TF=( 0.175 0.000 0.200) T= 0.1108 T=( -8.359 0.000 28.281) TF=( 0.025 0.000 0.425) T= 0.1107 T=( 5.441 0.000 26.618) TF=( 0.325 0.000 0.400) T= 0.1104 T=( -0.029 0.000 9.982) TF=( 0.075 0.000 0.150) T= 0.1097 T=( 16.525 0.000 9.982) TF=( 0.450 0.000 0.150) T= 0.1096 T=( -5.058 0.000 31.608) TF=( 0.125 0.000 0.475) T= 0.1083 T=( 12.130 0.000 3.327) TF=( 0.300 0.000 0.050) T= 0.1079 T=( 14.874 0.000 8.318) TF=( 0.400 0.000 0.125) T= 0.1079 T=( 1.026 0.000 26.618) TF=( 0.225 0.000 0.400) T= 0.1076 T=( 10.470 0.000 4.991) TF=( 0.275 0.000 0.075) T= 0.1048 T=( 6.602 0.000 6.654) TF=( 0.200 0.000 0.100) T= 0.1032 XREFINE>end X-PLOR> X-PLOR> X-PLOR>write coordinates output=translation1.pdb end {*The translation function *} ASSFIL: file translation1.pdb opened. X-PLOR> {*returns the coordinates of*} X-PLOR> {*best solution. *} X-PLOR> X-PLOR>xrefin XREFINE> resolution 6. 3.5 {*Analyze the R-factor distribution*} XREFINE> target=residual {*of the best solution. *} XREFINE> update XREFIN: selected reflections will be sorted by index. XRTEST: number of selected reflections 6562 XRFILL: #scatt.= 3219 #anomalous= 0 #special pos.= 0 occupancies=1 XFFT: using grid [ 40,144, 60] and sublattice [ 40( 41),144(145), 60] XREFINE> print r XRTEST: number of selected reflections 6562 PRRFAC: optimum Fobs/Fcalc scale = 0.846 {{ (* resol.-range #reflections R-value Accum.*) { 5.64, 6.00, 359, 0.5259, 0.5259 }, { 5.36, 5.64, 360, 0.4767, 0.5007 }, { 5.12, 5.36, 369, 0.5353, 0.5128 }, { 4.93, 5.12, 355, 0.4853, 0.5054 }, { 4.75, 4.93, 389, 0.4888, 0.5015 }, { 4.61, 4.75, 379, 0.4918, 0.4996 }, { 4.47, 4.61, 376, 0.4977, 0.4993 }, { 4.35, 4.47, 383, 0.5047, 0.5001 }, { 4.25, 4.35, 374, 0.4959, 0.4996 }, { 4.15, 4.25, 394, 0.5189, 0.5015 }, { 4.06, 4.15, 360, 0.5164, 0.5028 }, { 3.98, 4.06, 373, 0.5220, 0.5041 }, { 3.91, 3.98, 347, 0.5415, 0.5064 }, { 3.84, 3.91, 318, 0.5145, 0.5068 }, { 3.77, 3.84, 248, 0.5249, 0.5075 }, { 3.71, 3.77, 236, 0.5146, 0.5077 }, { 3.65, 3.71, 225, 0.5013, 0.5075 }, { 3.60, 3.65, 255, 0.5230, 0.5080 }, { 3.55, 3.60, 232, 0.5314, 0.5087 }, { 3.50, 3.55, 230, 0.5347, 0.5094 }}, { (* Fobs-ampl-range #reflections R-value Accum.*) { 11.000, 76.100, 214, 4.1316, 4.1316 }, { 76.100, 141.200, 468, 1.6157, 2.0691 }, { 141.200, 206.300, 674, 0.7577, 1.2178 }, { 206.300, 271.400, 760, 0.5528, 0.8857 }, { 271.400, 336.500, 833, 0.4470, 0.7059 }, { 336.500, 401.600, 799, 0.3991, 0.6067 }, { 401.600, 466.700, 647, 0.4130, 0.5612 }, { 466.700, 531.800, 593, 0.4295, 0.5351 }, { 531.800, 596.900, 480, 0.4326, 0.5194 }, { 596.900, 662.000, 341, 0.4389, 0.5106 }, { 662.000, 727.100, 258, 0.5009, 0.5098 }, { 727.100, 792.200, 180, 0.4692, 0.5074 }, { 792.200, 857.300, 104, 0.4772, 0.5063 }, { 857.300, 922.400, 93, 0.5239, 0.5069 }, { 922.400, 987.500, 50, 0.5371, 0.5075 }, { 987.500, 1052.600, 33, 0.5955, 0.5086 }, { 1052.600, 1117.700, 14, 0.5614, 0.5090 }, { 1117.700, 1182.800, 13, 0.5445, 0.5092 }, { 1182.800, 1247.900, 5, 0.5789, 0.5093 }, { 1247.900, 1313.000, 3, 0.5744, 0.5094 }}} XREFINE>end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 140 current= 0 HEAP: maximum use= 2391182 current use= 0 X-PLOR: total CPU time= 246.4800 s X-PLOR: entry time at 20:22:26 6-Dec-94 X-PLOR: exit time at 20:26:35 6-Dec-94