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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 27/ 5/2020 Run time: 03:47:47 


 Please reference: Collaborative Computational Project, Number 4. 2011.
 "Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242.
 as well as any specific reference in the program write-up.


 $TEXT:Reference1: $$ Primary reference $$ 
   "Overview of refinement procedures within REFMAC5: utilizing data from different sources"
   O.Kovalevskiy, R.A.Nicholls, F.Long, G.N.Murshudov,(2018) 
   Acta Crystallogr. D74, 492-505

 $$
 $SUMMARY :Reference1:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference1: $$ Primary reference for EM $$ 
   "Current approaches for the fitting and refinement of atomic models into cryo-EM maps using CCP-EM
   R.A. Nicholls, M. Tykac, O.Kovalevskiy, G.N.Murshudov,(2018) 
   Acta Crystallogr. D74, 215-227

 $$
 $SUMMARY :Reference2:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference1: $$ Secondary reference $$ 
   "REFMAC5 for the refinement of macromolecular crystal structures:"
   G.N.Murshudov, P.Skubak, A.A.Lebedev, N.S.Pannu, R.A.Steiner, R.A.Nicholls, M.D.Winn, F.Long and A.A.Vagin,(2011) 
   Acta Crystallogr. D67, 355-367

 $$
 $SUMMARY :Reference3:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference2: $$ Secondary reference $$ 
   "Refinement of Macromolecular Structures by the  Maximum-Likelihood Method:"
   G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997)
   Acta Crystallogr. D53, 240-255
   EU  Validation contract: BIO2CT-92-0524

 $$
 $SUMMARY :Reference4:  $$ Refmac: $$
 :TEXT:Reference2: $$

  Data line--- make     check NONE
  Data line--- refi     type REST reso 79.98 1.33     resi MLKF     meth CGMAT     bref MIXED
  Data line--- scal     type SIMP     LSSC     ANISO     EXPE
  Data line--- solvent YES
  Data line--- bins 7
  Data line--- ncyc 10
  Data line--- monitor MEDIum
  Data line--- free 0
  Data line--- END

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: AUTOMATIC_DEFAULT_free_R.mtz 

 LABIN FP=F SIGFP=SIGF FREE=FreeR_flag

    ****                     Input and Default parameters#                      ****


Input coordinate file.  Logical name - XYZIN actual file name  - TL_step0-01A_R00_1-34A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-33A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - AUTOMATIC_DEFAULT_free_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - TL_step0-01A_R00_1-33A.mtz

Cell from mtz :    92.354    92.354   127.712    90.000    90.000   120.000
Space group from mtz: number -  178; name - P 61 2 2

  Refinement type                        : Restrained

    ****                           Makecif parameters                           ****

Dictionary files for restraints : /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/mon*cif
Parameters for new entry and VDW: /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/ener_lib.cif
    Program will rely on residue and atom names. No checking
    If this option is used then monomers should be checked carefully before using
    Hydrogens will be restored in their riding positions
    Links between monomers will be checked. Only those links present in the coordinate file will be used
    Standard sugar links will be analysed and used
    For new ligands "ideal restraint" values will be taken from the energetic libary ener_lib.cif
    Symmetry related links will be analysed and used
    Cis peptides will be found and used automatically


  Residual                               : Rice Maximum Likelihood for Fs

    ****                    Least-square scaling parameters                     ****

Overall scale
Overall B value
Overall anisotropic B with tr(B) = 0.0
Constant bulk solvent in non protein region
Probe radii for non-ions     1.200
Probe radii for ions         0.800
Shrinkage of the mask  by    0.800


    ****                 Map sharpening parameters and methods                  ****

No map sharpening will be performed

  Method of minimisation                 : Sparse Matrix
  Experimental sigmas used for weighting
  Number of Bins and width:     7       0.0808
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.3300
  Estimated number of reflections :     110903
  Free R exclusion - flag equals:     0
  Auto weighting. An attempt
  Refinement cycles       :    10
  Scaling type                           :
          Wilson scaling type with Guassians

  Estimation of D/Sigma in resolution bins
  using  free set of reflns with experimental sigmas
  using  free set of reflns with experimental sigmas

  Scaling and SigmaA resln:    79.9808  1.3300

  Damping factors:     1.0000  1.0000  1.0000


    ****                    Geometry restraints and weights                     ****


                                              Sigma:
 Bonding distances
          Weight =  1.00

 Bond angles
          Weight =  1.00

 Planar groups (all and main chain)
          WEIGHT= 1.00 1.00

 Chiral centers
          Weight= 1.00

 NON-BONDED CONTACTS
          Overall weight                          =  1.00
          Sigma for simple VDW                    =  0.20
          Sigma for VDW trhough torsion angle     =  0.20
          Sigma for HBOND                         =  0.20
          Sigma for metal-ion                     =  0.20
          Sigma for DUMMY and other atom          =  0.30
          Distance for donor-accepetor = vdw1+vdw2+(-0.30)
          Distance for acceptor - H    = vdw1+     ( 0.10)
          VDW distance through torsion = vdw1+vdw2+(-0.30)
          Distance for DUMMY-others    = vdw1+vdw2+(-0.70)

 TORSION ANGLES
          Weight= 1.00

 THERMAL FACTORS
          Weight= 1.00
     Main chain bond (1-2 neighbour)          1.5A**2
     Main chain angle (1-3 neighbour)         2.0A**2
     Side chain bond                          3.0A**2
     Side chain angle                         4.5A**2

 RESTRAINTS AGAINST EXCESSIVE SHIFTS
     Positional parameters                   0.00A
     Thermal parameters                      0.00A
     Occupancy parameters                    0.00

 RADIUS OF CONFIDENCE
     Positional parameters 0.00A
     Thermal parameters    0.00A**2
     Occupancy parameters  0.00

Monitoring style is "MEDIUM". Complete information will be printed out in the
first and last cycle. In all other cycles minimum information will be printed out
Sigma cutoffs for printing out outliers
If deviation of restraint parameter > alpha*sigma then information will be printed out
Distance outliers      10.000
Angle outliers         10.000
Torsion outliers       10.000
Chiral volume outliers 10.000
Plane outliers         10.000
Non-bonding outliers   10.000
B value  outliers      10.000
Rigid bond outliers    10.000
Sphericity outliers    10.000
---------------------------------------------------------------

 Input file :TL_step0-01A_R00_1-34A.pdb
  ------------------------------
  ---  LIBRARY OF MONOMERS   ---
 _lib_name         mon_lib
 _lib_version      5.51
 _lib_update       11/07/18
  ------------------------------
  NUMBER OF MONOMERS IN THE LIBRARY          : 24624
                with complete description    : 24624
  NUMBER OF MODIFICATIONS                    :    70
  NUMBER OF LINKS                            :    77
  I am reading libraries. Please wait.
      - energy parameters
      - monomer"s description (links & mod )
  Number of atoms    :    2816
  Number of residues :     691
  Number of chains   :      15
  I am reading library. Please wait.
                mon_lib.cif
  INFO:     link is found (not be used) dist=   2.343 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.598 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD2 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.415 ideal_dist=   2.320
            ch:AAA  res:  59  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.333 ideal_dist=   2.320
            ch:AAA  res:  61  GLN              at:O   .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.369 ideal_dist=   2.320
            ch:AAA  res: 138  ASP              at:OD2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.003 ideal_dist=   2.058
            ch:AAA  res: 142  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.029 ideal_dist=   2.058
            ch:AAA  res: 146  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   1.913 ideal_dist=   2.055
            ch:AAA  res: 166  GLU              at:OE1 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.439 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.594 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.763 ideal_dist=   2.320
            ch:AAA  res: 183  ASN              at:O   .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.426 ideal_dist=   2.320
            ch:AAA  res: 185  ASP              at:OD1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.405 ideal_dist=   2.320
            ch:AAA  res: 187  GLU              at:O   .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.611 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.422 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.652 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.345 ideal_dist=   2.320
            ch:AAA  res: 193  TYR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.476 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:OG1 .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.375 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.279 ideal_dist=   2.320
            ch:AAA  res: 197  ILE              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.319 ideal_dist=   2.320
            ch:AAA  res: 200  ASP              at:OD1 .->ch:AeA  res: 504  CA               at:CA  .
  --------------------------------
  --- title of input coord file ---

  PDB_code:xxxx
  PDB_name:----
  PDB_date:09-OCT-19
  --------------------------------
  ATTENTION: atom:CG   GLN               128  AAA  is missing in the structure
  ATTENTION: atom:CD   GLN               128  AAA  is missing in the structure
  ATTENTION: atom:OE1  GLN               128  AAA  is missing in the structure
  ATTENTION: atom:NE2  GLN               128  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CG   GLN               225  AAA  is missing in the structure
  ATTENTION: atom:CD   GLN               225  AAA  is missing in the structure
  ATTENTION: atom:OE1  GLN               225  AAA  is missing in the structure
  ATTENTION: atom:NE2  GLN               225  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               316  AAA  is missing in the structure
  Number of chains                  :      15
  Total number of monomers          :     691
  Number of atoms                   :    5886
  Number of missing atoms           :      16
  Number of rebuilt atoms           :    2298
  Number of unknown atoms           :       0
  Number of deleted atoms           :       0

_ccp4_form_factor.scat_method    'Sum of Gaussians'
_ccp4_form_factor.scat_data_source  X-ray


 loop_
     _atom_type_symbol
     _atom_type_scat_Cromer_Mann_a1
     _atom_type_scat_Cromer_Mann_b1
     _atom_type_scat_Cromer_Mann_a2
     _atom_type_scat_Cromer_Mann_b2
     _atom_type_scat_Cromer_Mann_a3
     _atom_type_scat_Cromer_Mann_b3
     _atom_type_scat_Cromer_Mann_a4
     _atom_type_scat_Cromer_Mann_b4
     _atom_type_scat_Cromer_Mann_c


  N     12.2220   0.0057   3.1346   9.8933   2.0141  28.9975   1.1672   0.5826 -11.5379
  H      0.4930  10.5109   0.3229  26.1257   0.1402   3.1424   0.0408  57.7997   0.0030
  C      2.3103  20.8439   1.0201  10.2075   1.5888   0.5687   0.8651  51.6512   0.2156
  O      3.0487  13.2771   2.2870   5.7011   1.5464   0.3239   0.8671  32.9089   0.2508
  S      6.9054   1.4679   5.2035  22.2151   1.4379   0.2536   1.5863  56.1720   1.1154
  ZN    14.0824   3.2655   7.0359   0.2333   5.1655  10.3163   2.4114  58.7097  -1.0360
  CA     8.6266  10.4421   7.3873   0.6599   1.5899  85.7484   1.0211 178.4370   1.7233


 Number of distances         :           0
 Number of angles            :           0
 Number of torsions          :           0
 Number of planes            :           0
 Number of chirals           :           0
 Number of intervals         :           0
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
                        Standard  External       All
                Bonds:      4636         0      4636
               Angles:      8341         0      8341
              Chirals:       326         0       326
               Planes:       758         0       758
             Torsions:      2521         0      2521
            Intervals:         0         0         0
--------------------------------------------------------------------------------


  Number of harmonic restraints       =            0
  Number of atoms in special position =            0
 -----------------------------------------------------


    ****                           Info from mtz file                           ****

FreeR flag                            0
Number of "free" reflections       3646
Number of   all  reflections      74128
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          74128

   Current auto weighting coefficient =    5.8247337    

 mode : HKRF


######  TLS Group Definitions ######



     CGMAT cycle number =      1

    ****                          Bond angle outliers                           ****

Bond angle deviations from the ideal >10.000Sigma will be monitored

A    120 MET CG    - A    120 MET CE    mod.=  80.53 id.= 100.60 dev= 20.063 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    70   70   97
 Minimum acceptable grid spacing:   153  153  212
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    70   70   97
 Minimum acceptable grid spacing:   153  153  212
 Weight matrix   0.29286417    
 Actual weight    5.8247337      is applied to the X-ray term
Norm of X_ray positional gradient                39.7
Norm of Geom. positional gradient                86.3
Norm of X_ray B-factor gradient                  60.0
Norm of Geom. B-factor gradient                  56.7
Product of X_ray and Geom posit. gradients     -0.251E+08
 Cosine of angle between them                      -0.492
Product of X_ray and Geom B-fact gradients     -0.157E+08
 Cosine of angle between them                      -0.929


Residuals: XRAY=     0.1561E+07 GEOM=     0.1752E+05 TOTAL=     0.1579E+07
 function value    1578857.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.681     1.643
Bond angles  : others                          4936     2.464     1.576
Torsion angles, period  1. refined              316     6.109     5.000
Torsion angles, period  2. refined              132    29.820    23.258
Torsion angles, period  3. refined              350    13.235    15.000
Torsion angles, period  4. refined               10    15.548    15.000
Chiral centres: refined atoms                   326     0.083     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.013     0.020
VDW repulsions: refined_atoms                   577     0.239     0.200
VDW repulsions.others                          2074     0.221     0.200
VDW; torsion: refined_atoms                    1298     0.179     0.200
VDW; torsion.others                            1007     0.076     0.200
HBOND: refined_atoms                            232     0.177     0.200
HBOND.others                                      1     0.123     0.200
Metal-ion: refined_atoms                         16     0.077     0.200
VDW repulsions: symmetry: refined_atoms          17     0.296     0.200
VDW repulsions: symmetry: others                 45     0.256     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.750     2.354
M. chain bond B values: others                 1269     1.749     2.353
M. chain angle B values: refined atoms         1584     2.217     3.531
M. chain angle B values: others                1585     2.217     3.532
S. chain bond B values: refined atoms          1231     2.687     2.575
S. chain bond B values: others                 1231     2.687     2.576
S. chain angle B values: refined atoms         1821     3.717     3.775
S. chain angle B values: others                1821     3.716     3.776
Long range B values: refined atoms             3092     4.931    29.895
Long range B values: others                    3093     4.930    29.905
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0862, B  =   -0.0786
Partial structure    1: scale =     0.4279, B  =   51.8078
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.041    4153  99.98   639.7   650.6  0.16  0.14     222   630.0   615.4  0.19  0.18
 0.121    7105  99.79   368.5   349.4  0.17  0.16     376   373.2   360.4  0.19  0.18
 0.202    8974  99.07   195.0   186.7  0.16  0.14     479   200.3   190.3  0.19  0.17
 0.283   10404  98.15   101.2    97.8  0.19  0.16     563   101.9    98.4  0.22  0.20
 0.363   11666  97.19    51.8    51.8  0.25  0.24     583    52.5    52.6  0.27  0.26
 0.444   10348  78.34    29.6    32.0  0.40  0.40     515    29.1    31.7  0.40  0.40
 0.525    5917  41.36    23.1    19.2  0.48  0.49     307    22.6    18.2  0.51  0.51
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle    1. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0405   3067   0.916   1087   0.836   4154   0.895  0.953  0.9628  0.9695  0.9100  0.9368
  0.1213   6004   0.893   1101   0.809   7105   0.880  1.005  0.9574  0.9642  0.9178  0.9450
  0.2020   7933   0.896   1041   0.802   8974   0.885  1.018  0.9583  0.9656  0.9124  0.9490
  0.2827   9387   0.842   1017   0.726  10404   0.831  0.979  0.9330  0.9413  0.8963  0.9268
  0.3635  10678   0.736    988   0.673  11666   0.731  0.847  0.8693  0.8670  0.8200  0.8457
  0.4442   9660   0.523    688   0.510  10348   0.522  0.500  0.6105  0.6295  0.5610  0.6146
  0.5250   5599   0.232    322   0.193   5921   0.230  0.351  0.3489  0.3783 -0.1998 -0.1192
 $$
Resolution limits                    =     79.981     1.330
Number of used reflections           =      58572
Percentage observed                  =    83.1224
Percentage of free reflections       =     4.9418
Overall R factor                     =     0.1839
Free R factor                        =     0.2110
Average Fourier shell correlation    =     0.8230
AverageFree Fourier shell correlation=     0.8165
Overall weighted R factor            =     0.1591
Free weighted R factor               =     0.1867
Overall weighted R2 factor           =     0.1492
Free weighted R2 factor              =     0.1900
Average correlation coefficient      =     0.7561
Overall correlation coefficient      =     0.9739
Free correlation coefficient         =     0.9639
Cruickshanks DPI for coordinate error=     0.0646
DPI based on free R factor           =     0.0666
Overall figure of merit              =     0.7144
ML based su of positional parameters =     0.0669
ML based su of thermal parameters    =     1.8987
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    268052.72       17521.307       1578857.0      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.28903556    
 Actual weight    5.8247337      is applied to the X-ray term


 function value    1571383.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0866, B  =    0.0049
Partial structure    1: scale =     0.4418, B  =   54.1747
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1839
Free R factor                        =     0.2112
Average Fourier shell correlation    =     0.8131
AverageFree Fourier shell correlation=     0.8068
Average correlation coefficient      =     0.7567
Overall figure of merit              =     0.7062
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    268063.47       9985.2979       1571383.6       1578857.0    


     CGMAT cycle number =      3

 Weight matrix   0.28287634    
 Actual weight    5.8247337      is applied to the X-ray term


 function value    1572194.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0863, B  =   -0.0271
Partial structure    1: scale =     0.4419, B  =   54.0827
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1837
Free R factor                        =     0.2112
Average Fourier shell correlation    =     0.8047
AverageFree Fourier shell correlation=     0.7984
Average correlation coefficient      =     0.7564
Overall figure of merit              =     0.6980
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    268176.50       9945.7080       1572099.1       1571383.6    

 fvalues    268176.50       9945.7080       1572058.8       1572002.5    
 fvalues    268176.50       9945.7080       1572058.8       1572002.5    


     CGMAT cycle number =      4

 Weight matrix   0.28017607    
 Actual weight    5.8247337      is applied to the X-ray term


 function value    1572119.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0861, B  =   -0.0165
Partial structure    1: scale =     0.4419, B  =   54.0760
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1837
Free R factor                        =     0.2112
Average Fourier shell correlation    =     0.8000
AverageFree Fourier shell correlation=     0.7941
Average correlation coefficient      =     0.7564
Overall figure of merit              =     0.6943
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    268209.75       9941.4570       1572129.0       1572002.5    
 fvalues    268209.75       9941.4570       1572129.0       1572191.9    


     CGMAT cycle number =      5

 Weight matrix   0.28145683    
 Actual weight    5.8247337      is applied to the X-ray term


 function value    1572112.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0862, B  =   -0.0127
Partial structure    1: scale =     0.4419, B  =   54.0837
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1837
Free R factor                        =     0.2112
Average Fourier shell correlation    =     0.7993
AverageFree Fourier shell correlation=     0.7936
Average correlation coefficient      =     0.7563
Overall figure of merit              =     0.6938
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    268197.72       9932.2080       1572112.5       1572191.9    


     CGMAT cycle number =      6

 Weight matrix   0.28204471    
 Actual weight    5.8247337      is applied to the X-ray term


 function value    1572058.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0862, B  =   -0.0144
Partial structure    1: scale =     0.4420, B  =   54.0812
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1837
Free R factor                        =     0.2113
Average Fourier shell correlation    =     0.7998
AverageFree Fourier shell correlation=     0.7941
Average correlation coefficient      =     0.7561
Overall figure of merit              =     0.6944
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    268190.66       9919.3408       1572058.5       1572112.5    


     CGMAT cycle number =      7

 Weight matrix   0.28120437    
 Actual weight    5.8247337      is applied to the X-ray term


 function value    1572098.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0863, B  =   -0.0156
Partial structure    1: scale =     0.4420, B  =   54.0749
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1837
Free R factor                        =     0.2113
Average Fourier shell correlation    =     0.7987
AverageFree Fourier shell correlation=     0.7929
Average correlation coefficient      =     0.7560
Overall figure of merit              =     0.6931
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05

 fvalues    268186.22       9904.2793       1572017.6       1572058.5    


     CGMAT cycle number =      8

 Weight matrix   0.28182074    
 Actual weight    5.8247337      is applied to the X-ray term


 function value    1572047.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0864, B  =   -0.0118
Partial structure    1: scale =     0.4420, B  =   54.0259
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1837
Free R factor                        =     0.2114
Average Fourier shell correlation    =     0.7997
AverageFree Fourier shell correlation=     0.7941
Average correlation coefficient      =     0.7559
Overall figure of merit              =     0.6943
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    268208.06       9883.5098       1572080.5       1572017.6    
 fvalues    268208.06       9883.5098       1572080.5       1572124.0    


     CGMAT cycle number =      9

 Weight matrix   0.28218773    
 Actual weight    5.8247337      is applied to the X-ray term


 function value    1572019.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0865, B  =   -0.0234
Partial structure    1: scale =     0.4419, B  =   53.9868
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1837
Free R factor                        =     0.2114
Average Fourier shell correlation    =     0.7995
AverageFree Fourier shell correlation=     0.7938
Average correlation coefficient      =     0.7559
Overall figure of merit              =     0.6941
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    268191.44       9875.2148       1572019.0       1572124.0    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

Bond angle deviations from the ideal >10.000Sigma will be monitored

A    120 MET CG    - A    120 MET CE    mod.=  80.62 id.= 100.60 dev= 19.975 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    70   70   97
 Minimum acceptable grid spacing:   153  153  212
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    70   70   97
 Minimum acceptable grid spacing:   153  153  212
 Weight matrix   0.28031063    
 Actual weight    5.8247337      is applied to the X-ray term
Norm of X_ray positional gradient                39.6
Norm of Geom. positional gradient                39.7
Norm of X_ray B-factor gradient                  58.2
Norm of Geom. B-factor gradient                  58.5
Product of X_ray and Geom posit. gradients     -0.233E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.168E+08
 Cosine of angle between them                      -0.996


Residuals: XRAY=     0.1562E+07 GEOM=      9872.     TOTAL=     0.1572E+07
 function value    1572165.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.681     1.643
Bond angles  : others                          4936     1.576     1.576
Torsion angles, period  1. refined              316     6.108     5.000
Torsion angles, period  2. refined              132    29.822    23.258
Torsion angles, period  3. refined              350    13.222    15.000
Torsion angles, period  4. refined               10    15.465    15.000
Chiral centres: refined atoms                   326     0.082     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   575     0.239     0.200
VDW repulsions.others                          2118     0.189     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                            1015     0.087     0.200
HBOND: refined_atoms                            231     0.178     0.200
HBOND.others                                      1     0.115     0.200
Metal-ion: refined_atoms                         16     0.077     0.200
VDW repulsions: symmetry: refined_atoms          17     0.296     0.200
VDW repulsions: symmetry: others                 48     0.234     0.200
HBOND: symmetry: refined_atoms                   21     0.277     0.200
M. chain bond B values: refined atoms          1270     1.749     2.353
M. chain bond B values: others                 1269     1.748     2.352
M. chain angle B values: refined atoms         1584     2.212     3.529
M. chain angle B values: others                1585     2.212     3.530
S. chain bond B values: refined atoms          1231     2.683     2.573
S. chain bond B values: others                 1231     2.682     2.575
S. chain angle B values: refined atoms         1821     3.709     3.773
S. chain angle B values: others                1821     3.707     3.774
Long range B values: refined atoms             3090     4.940    29.863
Long range B values: others                    3091     4.940    29.873
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0865, B  =   -0.0166
Partial structure    1: scale =     0.4419, B  =   53.9909
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle   10. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   10.  v. resln :N:1,6,7,11,12:
:Cycle   10.  and  v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.041    4153  99.98   639.5   650.5  0.16  0.15     222   629.9   614.4  0.20  0.18
 0.121    7105  99.79   368.5   349.4  0.17  0.16     376   373.1   360.8  0.19  0.18
 0.202    8974  99.07   195.0   186.6  0.16  0.14     479   200.3   190.3  0.19  0.17
 0.283   10404  98.15   101.2    97.7  0.19  0.16     563   101.9    98.3  0.22  0.20
 0.363   11666  97.19    51.8    51.6  0.25  0.24     583    52.5    52.5  0.27  0.26
 0.444   10348  78.34    29.6    31.9  0.39  0.40     515    29.1    31.6  0.40  0.40
 0.525    5917  41.36    23.0    19.1  0.48  0.48     307    22.6    18.1  0.51  0.51
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle   10. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   10. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0405   3067   0.924   1087   0.846   4154   0.903  0.953  0.9641  0.9711  0.9081  0.9368
  0.1213   6004   0.895   1101   0.812   7105   0.883  1.005  0.9582  0.9649  0.9182  0.9451
  0.2020   7933   0.898   1041   0.805   8974   0.887  1.018  0.9589  0.9662  0.9124  0.9493
  0.2827   9387   0.842   1017   0.727  10404   0.831  0.979  0.9330  0.9413  0.8958  0.9265
  0.3635  10678   0.731    988   0.666  11666   0.725  0.847  0.8665  0.8642  0.8207  0.8459
  0.4442   9660   0.423    688   0.413  10348   0.422  0.409  0.5068  0.5303  0.5625  0.6131
  0.5250   5599   0.184    322   0.159   5921   0.183  0.256  0.2836  0.3068 -0.1987 -0.1196
 $$
Resolution limits                    =     79.981     1.330
Number of used reflections           =      58572
Percentage observed                  =    83.1224
Percentage of free reflections       =     4.9418
Overall R factor                     =     0.1837
Free R factor                        =     0.2114
Average Fourier shell correlation    =     0.7980
AverageFree Fourier shell correlation=     0.7922
Overall weighted R factor            =     0.1591
Free weighted R factor               =     0.1871
Overall weighted R2 factor           =     0.1533
Free weighted R2 factor              =     0.1908
Average correlation coefficient      =     0.7559
Overall correlation coefficient      =     0.9739
Free correlation coefficient         =     0.9636
Cruickshanks DPI for coordinate error=     0.0645
DPI based on free R factor           =     0.0667
Overall figure of merit              =     0.6922
ML based su of positional parameters =     0.0683
ML based su of thermal parameters    =     1.9575
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    268204.50       9871.5488       1572059.9       1572019.0    
 fvalues    268204.50       9871.5488       1572059.9       1572091.3    

    ****                          Bond angle outliers                           ****

Bond angle deviations from the ideal >10.000Sigma will be monitored

A    120 MET CG    - A    120 MET CE    mod.=  80.63 id.= 100.60 dev= 19.963 sig.=  1.500

 LABOUT FreeR_flag=FreeR_flag F=F SIGF=SIGF FC=FC PHIC=PHIC FC_ALL=FC_ALL PHIC_ALL=PHIC_ALL FWT=FWT PHWT=PHWT DELFWT=DELFWT PHDELWT=PHDELWT FOM=FOM FC_ALL_LS=FC_ALL_LS PHIC_ALL_LS=PHIC_ALL_LS

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: TL_step0-01A_R00_1-33A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.680     1.643
Bond angles  : others                          4936     1.576     1.576
Torsion angles, period  1. refined              316     6.109     5.000
Torsion angles, period  2. refined              132    29.822    23.258
Torsion angles, period  3. refined              350    13.222    15.000
Torsion angles, period  4. refined               10    15.459    15.000
Chiral centres: refined atoms                   326     0.082     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   575     0.239     0.200
VDW repulsions.others                          2124     0.188     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                            1020     0.087     0.200
HBOND: refined_atoms                            231     0.178     0.200
HBOND.others                                      1     0.115     0.200
Metal-ion: refined_atoms                         16     0.077     0.200
VDW repulsions: symmetry: refined_atoms          17     0.296     0.200
VDW repulsions: symmetry: others                 48     0.235     0.200
HBOND: symmetry: refined_atoms                   21     0.277     0.200
M. chain bond B values: refined atoms          1270     1.750     2.353
M. chain bond B values: others                 1269     1.749     2.352
M. chain angle B values: refined atoms         1584     2.212     3.530
M. chain angle B values: others                1585     2.212     3.530
S. chain bond B values: refined atoms          1231     2.683     2.573
S. chain bond B values: others                 1231     2.682     2.575
S. chain angle B values: refined atoms         1821     3.708     3.773
S. chain angle B values: others                1821     3.707     3.774
Long range B values: refined atoms             3090     4.941    29.864
Long range B values: others                    3091     4.941    29.874
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0863, B  =   -0.0141
Partial structure    1: scale =     0.4419, B  =   53.9781
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle   11. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   11.  v. resln :N:1,6,7,11,12:
:Cycle   11.  and  v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.041    4153  99.98   639.6   650.5  0.16  0.15     222   629.9   614.3  0.20  0.18
 0.121    7105  99.79   368.5   349.3  0.17  0.16     376   373.1   360.8  0.19  0.18
 0.202    8974  99.07   195.0   186.6  0.16  0.14     479   200.3   190.3  0.19  0.17
 0.283   10404  98.15   101.2    97.7  0.19  0.16     563   101.9    98.3  0.22  0.20
 0.363   11666  97.19    51.8    51.6  0.25  0.24     583    52.5    52.4  0.27  0.26
 0.444   10348  78.34    29.6    31.9  0.39  0.40     515    29.1    31.6  0.40  0.40
 0.525    5917  41.36    23.1    19.1  0.48  0.48     307    22.6    18.1  0.51  0.51
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle   11. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   11. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0405   3067   0.924   1087   0.846   4154   0.903  0.953  0.9641  0.9711  0.9082  0.9368
  0.1213   6004   0.895   1101   0.812   7105   0.883  1.005  0.9582  0.9649  0.9182  0.9451
  0.2020   7933   0.898   1041   0.805   8974   0.887  1.018  0.9589  0.9662  0.9124  0.9493
  0.2827   9387   0.842   1017   0.727  10404   0.831  0.979  0.9329  0.9413  0.8957  0.9265
  0.3635  10678   0.731    988   0.666  11666   0.725  0.847  0.8664  0.8641  0.8206  0.8459
  0.4442   9660   0.435    688   0.425  10348   0.434  0.418  0.5182  0.5397  0.5625  0.6128
  0.5250   5599   0.184    322   0.159   5921   0.183  0.256  0.2836  0.3069 -0.1988 -0.1195
 $$
Resolution limits                    =     79.981     1.330
Number of used reflections           =      58572
Percentage observed                  =    83.1224
Percentage of free reflections       =     4.9418
Overall R factor                     =     0.1837
Free R factor                        =     0.2114
Average Fourier shell correlation    =     0.7996
AverageFree Fourier shell correlation=     0.7940
Overall weighted R factor            =     0.1591
Free weighted R factor               =     0.1871
Overall weighted R2 factor           =     0.1533
Free weighted R2 factor              =     0.1908
Average correlation coefficient      =     0.7558
Overall correlation coefficient      =     0.9739
Free correlation coefficient         =     0.9636
Cruickshanks DPI for coordinate error=     0.0645
DPI based on free R factor           =     0.0667
Overall figure of merit              =     0.6942
ML based su of positional parameters =     0.0683
ML based su of thermal parameters    =     1.9575
-----------------------------------------------------------------------------
  Time in seconds: CPU =        73.81
             Elapsed =           0.00

    ****           Things for loggraph, R factor and others vs cycle            ****


$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS: vs cycle :N:1,2,3:
:FOM vs cycle :N:1,4:
:-LL vs cycle :N:1,5:
:-LLfree vs cycle :N:1,6:
:Geometry vs cycle:N:1,7,8,9,10,11:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1839   0.2110   0.714      268053.   14251.7   0.0113  0.825   1.681  1.027   0.083
       1   0.1839   0.2112   0.706      268063.   14253.9   0.0111  0.805   1.669  1.019   0.082
       2   0.1837   0.2112   0.698      268209.   14261.0   0.0112  0.818   1.678  1.026   0.082
       3   0.1837   0.2112   0.694      268197.   14261.9   0.0112  0.818   1.679  1.026   0.082
       4   0.1837   0.2112   0.694      268198.   14262.2   0.0112  0.818   1.679  1.027   0.082
       5   0.1837   0.2113   0.694      268191.   14262.0   0.0112  0.818   1.680  1.027   0.082
       6   0.1837   0.2113   0.693      268200.   14262.6   0.0112  0.818   1.680  1.027   0.082
       7   0.1837   0.2114   0.694      268195.   14262.7   0.0112  0.818   1.680  1.027   0.082
       8   0.1837   0.2114   0.694      268191.   14262.8   0.0112  0.817   1.680  1.027   0.082
       9   0.1837   0.2114   0.692      268217.   14264.1   0.0112  0.817   1.681  1.027   0.082
      10   0.1837   0.2114   0.694      268212.   14263.9   0.0112  0.817   1.680  1.027   0.082
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1839   0.1837
             R free    0.2110   0.2114
     Rms BondLength    0.0113   0.0112
      Rms BondAngle    1.6812   1.6803
     Rms ChirVolume    0.0826   0.0822
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     109.1s System:    4.1s Elapsed:     1:53