X-PLOR: V3.5 user:              on: sgi             at: 10-Feb-94 16:23:57

 Author: Axel T. Brunger
 Copyright: 1988-94 (Yale University), 1987 (Harvard University)

 X-PLOR> remarks  file  xtalrefine/rigid.inp 
 X-PLOR> remarks  Rigid-body refinement against the XREF term 
 X-PLOR> 
 X-PLOR>{===>} structure @../generate/generate.psf end       {*Read structure file.*} 
 ASSFIL: file ../generate/generate.psf opened.
 STRUcture>PSF 
 REMARKS FILENAME="generate.psf"
 REMARKS  TOPH19.pep -MACRO for protein sequence
 REMARKS DATE:08-Feb-94  18:06:14       created by user: xplor
 XPLOR: current counts (number in parenthesis is maximum)
 NATOM=        681(MAXA=       16000)  NBOND=        695(MAXB=       16000)
 NTHETA=      1002(MAXT=       24000)  NGRP=          80(MAXGRP=     16000)
 NPHI=         390(MAXP=       30000)  NIMPHI=       336(MAXIMP=      8000)  
 NDON=         123(MAXPAD=      4000)  NACC=         116(MAXPAD=      4000)
 NNB=            0(MAXNB=       3000) 
 STRUcture> end       {*Read structure file.*} 
 X-PLOR> 
 X-PLOR>{===>} coor @prepstage.pdb                              {*Read coordinates.*} 
 ASSFIL: file prepstage.pdb opened.
 COOR>REMARK FILENAME="prepstage.pdb" 
 COOR>REMARK  TOPH19.pep -MACRO for protein sequence 
 COOR>REMARK DATE:10-Feb-94  14:42:57       created by user: 
 COOR>ATOM      1  CB  ASP     1       4.392  42.124  13.191  1.00 15.00 
 COOR>ATOM      2  CG  ASP     1       4.829  41.149  14.220  1.00 15.00 
 X-PLOR>                              {*Read coordinates.*} 
 X-PLOR> 
 X-PLOR> flags 
 FLAGS>    exclude * include  xref   {* In this example we use the XREF term only.*} 
 FLAGS>    ? 
 EFLAGS: the following energy flags are set
 EFLAGS: XREF
 FLAGS> end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR> xrefine 
 XREFINE> 
 XREFINE>{===>} 
 XREFINE>   a=61.76 b=40.73 c=26.74 alpha=90.0 beta=90.0 gamma=90.0     {*Unit cell.*} 
 XREFINE> 
 XREFINE>{===>} 
 XREFINE>   symmetry=(x,y,z)                         {*Symmetry operators for space *} 
 XREFINE>   symmetry=(-x+1/2,-y,z+1/2)               {*group P212121; notation as in*} 
 XREFINE>   symmetry=(-x,y+1/2,-z+1/2)               {*Int. Tables.                 *} 
 XREFINE>   symmetry=(x+1/2,-y+1/2,-z) 
 XREFINE> 
 XREFINE>   SCATter ( chemical C* ) 
 SELRPN:    345 atoms have been selected out of    681
 a1=      2.31000 20.8439 1.02000 10.2075 1.58860 .568700 .865000 51.6512 .215600 
 XREFINE>   SCATter ( chemical N* ) 
 SELRPN:     93 atoms have been selected out of    681
 a1=      12.2126 .005700 3.13220 9.89330 2.01250 28.9975 1.16630 .582600 -11.529 
 XREFINE>   SCATter ( chemical O* ) 
 SELRPN:    116 atoms have been selected out of    681
 a1=      3.04850 13.2771 2.28680 5.70110 1.54630 .323900 .867000 32.9089 .250800 
 XREFINE>   SCATter ( chemical S* ) 
 SELRPN:      4 atoms have been selected out of    681
 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    681
 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    681
 a1=      11.1764 4.61470 7.38630 0.30050 3.39480 11.6729 0.07240 38.5566 0.97070 
 XREFINE> 
 XREFINE>{===>} 
 XREFINE>   nreflections=15000 
 XREFIN: allocating space for   15000 reflections.
 XREFINE>   reflection @amy.fob end                              {*Read reflections.*} 
 ASSFIL: file amy.fob opened.
 REFLection> index    0   0   2 fobs=    40.4 sigma=     0.3 
 XRRR2:     3788 new reflections have been added.
 XREFINE> 
 XREFINE>{===>} 
 XREFINE>   resolution  5.0 2.0                                  {*Resolution range.*} 
 XREFINE> 
 XREFINE>   reduce 
 XREDUC: mapping reflections into standard asymmetric unit.
 Info: obsolete command. Reflections are always reduced.
 XREFINE>   do amplitude ( fobs = fobs * heavy(fobs - 2.0*sigma))    {*Sigma cutoff.*} 
 XREFIN: selected reflections will be sorted by index.
 XRTEST: number of selected reflections    3097
 XREFINE>   fwind=0.1=100000 
 XREFINE> 
 XREFINE>   method=FFT 
 XREFINE> 
 XREFINE>   fft 
 XFFT>      memory=1000000 
 XFFT>   end 
 XREFINE> 
 XREFINE> 
 XREFINE>   tolerance=0.0 lookup=false        {* These options are required for the *} 
 XREFINE>                                     {* minimizer.*} 
 XREFINE> 
 XREFINE>   wa=10000                          {* Use this weight if the only active *} 
 XREFINE>                                     {* energy term is XREF, otherwise, use*} 
 XREFINE>                                     {* the weight obtained from the       *} 
 XREFINE>                                     {* "check.inp" protocol.              *} 
 XREFINE> end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR> minimize rigid 
 RIGID> 
 RIGID>      nstep=40                                      {*Do 40-step rigid-body*} 
 RIGID>                                                    {*minimization.        *} 
 RIGID> 
 RIGID>      drop=10.0                          {*Expected initial drop in energy.*} 
 RIGID> 
 RIGID>      group=( resid 1:30 )                       {*Select two rigid groups.*} 
 SELRPN:    280 atoms have been selected out of    681
 RIGID>      group=( resid 31:70 ) 
 SELRPN:    361 atoms have been selected out of    681
 RIGID> 
 RIGID> end 
 XREFIN: selected reflections will be sorted by index.
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.143 R=       0.362

 --------------- 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 =1461.347   grad(E)=4.983      E(XREF)=1461.347                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.143 R=       0.361

 --------------- cycle=     2 --------------------------------------------------
 | group=    1 rot/tran=(    0.00    0.00    0.00   -0.01   -0.02   -0.03)     |
 | group=    2 rot/tran=(    0.00    0.00    0.00    0.00    0.01   -0.01)     |
 | Etotal =1454.193   grad(E)=4.950      E(XREF)=1454.193                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.361

 --------------- cycle=     3 --------------------------------------------------
 | group=    1 rot/tran=(    0.00    0.00    0.00   -0.03   -0.04   -0.06)     |
 | group=    2 rot/tran=(    0.00    0.00    0.00    0.01    0.03   -0.02)     |
 | Etotal =1451.867   grad(E)=4.958      E(XREF)=1451.867                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=     4 --------------------------------------------------
 | group=    1 rot/tran=(   -0.01    0.00   -0.01   -0.02   -0.04   -0.06)     |
 | group=    2 rot/tran=(    0.01    0.00   -0.01    0.01    0.03   -0.02)     |
 | Etotal =1451.365   grad(E)=4.955      E(XREF)=1451.365                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=     5 --------------------------------------------------
 | group=    1 rot/tran=(   -0.01    0.00   -0.01   -0.02   -0.04   -0.06)     |
 | group=    2 rot/tran=(    0.01    0.00   -0.01    0.01    0.03   -0.02)     |
 | Etotal =1451.364   grad(E)=4.955      E(XREF)=1451.364                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.143 R=       0.360

 --------------- cycle=     6 --------------------------------------------------
 | group=    1 rot/tran=(   -0.03    0.01   -0.01   -0.01   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.02    0.00   -0.01    0.01    0.03   -0.03)     |
 | Etotal =1451.220   grad(E)=4.959      E(XREF)=1451.220                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=     7 --------------------------------------------------
 | group=    1 rot/tran=(   -0.02    0.01   -0.01   -0.01   -0.04   -0.06)     |
 | group=    2 rot/tran=(    0.01    0.00   -0.01    0.01    0.03   -0.03)     |
 | Etotal =1451.116   grad(E)=4.957      E(XREF)=1451.116                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=     8 --------------------------------------------------
 | group=    1 rot/tran=(   -0.03    0.01   -0.01   -0.02   -0.04   -0.06)     |
 | group=    2 rot/tran=(    0.02    0.00   -0.01    0.01    0.03   -0.03)     |
 | Etotal =1450.792   grad(E)=4.952      E(XREF)=1450.792                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.361

 --------------- cycle=     9 --------------------------------------------------
 | group=    1 rot/tran=(   -0.04    0.02   -0.02   -0.02   -0.04   -0.06)     |
 | group=    2 rot/tran=(    0.02    0.01   -0.02   -0.01    0.03   -0.02)     |
 | Etotal =1450.866   grad(E)=4.951      E(XREF)=1450.866                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    10 --------------------------------------------------
 | group=    1 rot/tran=(   -0.03    0.01   -0.01   -0.02   -0.04   -0.06)     |
 | group=    2 rot/tran=(    0.02    0.00   -0.01    0.00    0.03   -0.03)     |
 | Etotal =1450.729   grad(E)=4.951      E(XREF)=1450.729                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    11 --------------------------------------------------
 | group=    1 rot/tran=(   -0.06    0.02   -0.02   -0.02   -0.03   -0.06)     |
 | group=    2 rot/tran=(    0.03    0.01   -0.02    0.00    0.03   -0.02)     |
 | Etotal =1450.020   grad(E)=4.949      E(XREF)=1450.020                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.143 R=       0.360

 --------------- cycle=    12 --------------------------------------------------
 | group=    1 rot/tran=(   -0.11    0.05   -0.04   -0.02   -0.03   -0.05)     |
 | group=    2 rot/tran=(    0.06    0.02   -0.05    0.01    0.03   -0.02)     |
 | Etotal =1449.405   grad(E)=4.950      E(XREF)=1449.405                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.359

 --------------- cycle=    13 --------------------------------------------------
 | group=    1 rot/tran=(   -0.19    0.09   -0.08   -0.03   -0.05   -0.07)     |
 | group=    2 rot/tran=(    0.11    0.03   -0.09    0.01    0.03   -0.03)     |
 | Etotal =1448.681   grad(E)=4.961      E(XREF)=1448.681                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    14 --------------------------------------------------
 | group=    1 rot/tran=(   -0.16    0.07   -0.07   -0.03   -0.04   -0.06)     |
 | group=    2 rot/tran=(    0.09    0.02   -0.07    0.01    0.03   -0.02)     |
 | Etotal =1448.598   grad(E)=4.955      E(XREF)=1448.598                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    15 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.00    0.04   -0.03)     |
 | Etotal =1448.660   grad(E)=4.955      E(XREF)=1448.660                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    16 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.09    0.03   -0.08    0.01    0.03   -0.03)     |
 | Etotal =1448.436   grad(E)=4.952      E(XREF)=1448.436                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    17 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.457   grad(E)=4.955      E(XREF)=1448.457                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    18 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.402   grad(E)=4.954      E(XREF)=1448.402                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    19 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.358   grad(E)=4.954      E(XREF)=1448.358                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    20 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.369   grad(E)=4.955      E(XREF)=1448.369                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    21 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.357   grad(E)=4.954      E(XREF)=1448.357                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    22 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.372   grad(E)=4.954      E(XREF)=1448.372                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    23 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.357   grad(E)=4.954      E(XREF)=1448.357                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    24 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.357   grad(E)=4.954      E(XREF)=1448.357                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    25 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.357   grad(E)=4.954      E(XREF)=1448.357                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    26 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.356   grad(E)=4.954      E(XREF)=1448.356                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    27 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.356   grad(E)=4.954      E(XREF)=1448.356                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    28 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.356   grad(E)=4.954      E(XREF)=1448.356                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    29 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.357   grad(E)=4.954      E(XREF)=1448.357                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    30 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.356   grad(E)=4.954      E(XREF)=1448.356                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    31 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.357   grad(E)=4.954      E(XREF)=1448.357                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    32 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.356   grad(E)=4.954      E(XREF)=1448.356                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    33 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.356   grad(E)=4.954      E(XREF)=1448.356                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    34 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.357   grad(E)=4.954      E(XREF)=1448.357                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    35 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.356   grad(E)=4.954      E(XREF)=1448.356                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    36 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.357   grad(E)=4.954      E(XREF)=1448.357                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    37 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.356   grad(E)=4.954      E(XREF)=1448.356                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    38 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.356   grad(E)=4.954      E(XREF)=1448.356                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    39 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.356   grad(E)=4.954      E(XREF)=1448.356                      |
 -------------------------------------------------------------------------------
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    40 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.356   grad(E)=4.954      E(XREF)=1448.356                      |
 -------------------------------------------------------------------------------
 ZXCGR: NSTEP limit reached
 XRTEST: number of selected reflections    3097
 XRFILL: #scatt.=  558 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [ 96, 64, 40] and sublattice [ 96( 97), 64( 65), 40]
 TRRESI:  Fobs/Fcalc scale=   0.142 R=       0.360

 --------------- cycle=    41 --------------------------------------------------
 | group=    1 rot/tran=(   -0.17    0.08   -0.07   -0.03   -0.04   -0.07)     |
 | group=    2 rot/tran=(    0.10    0.03   -0.08    0.01    0.04   -0.03)     |
 | Etotal =1448.356   grad(E)=4.954      E(XREF)=1448.356                      |
 -------------------------------------------------------------------------------
 RIGID: main coordinates set to best minimum
 X-PLOR> 
 X-PLOR> write coordinates output=rigid.pdb end          {*Write final coordinates.*} 
 ASSFIL: file rigid.pdb opened.
 X-PLOR> 
 X-PLOR> stop 
 CSTACK: size=    40000 used=        0 current=        0
 HEAP:   maximum use=  1071078 current use=        0
 X-PLOR: total CPU time=    335.7700 s
 X-PLOR: entry time at 16:23:57 10-Feb-94
 X-PLOR: exit time at 16:29:39 10-Feb-94