###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 21:31:47 


 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 1.45     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_1-46A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-45A.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_1-45A.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       0.0679
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.4500
  Estimated number of reflections :      85060
  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  1.4500

  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_1-46A.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=   2.341 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=   2.600 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=   2.412 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=   2.334 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=   2.370 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=   1.915 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=   2.440 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=   2.591 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=   2.788 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=   2.428 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=   2.420 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=   2.631 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=   2.466 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=   2.374 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=   2.284 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=   2.317 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       2841
Number of   all  reflections      57484
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          57484

   Current auto weighting coefficient =    6.1246414    

 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.=  80.01 id.= 100.60 dev= 20.584 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    64   64   89
 Minimum acceptable grid spacing:   143  143  197
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    64   64   89
 Minimum acceptable grid spacing:   143  143  197
 Weight matrix   0.32404536    
 Actual weight    6.1246414      is applied to the X-ray term
Norm of X_ray positional gradient                41.5
Norm of Geom. positional gradient                87.1
Norm of X_ray B-factor gradient                  63.1
Norm of Geom. B-factor gradient                  58.5
Product of X_ray and Geom posit. gradients     -0.270E+08
 Cosine of angle between them                      -0.503
Product of X_ray and Geom B-fact gradients     -0.166E+08
 Cosine of angle between them                      -0.907


Residuals: XRAY=     0.1497E+07 GEOM=     0.1774E+05 TOTAL=     0.1515E+07
 function value    1515206.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.701     1.643
Bond angles  : others                          4936     2.467     1.576
Torsion angles, period  1. refined              316     6.099     5.000
Torsion angles, period  2. refined              132    29.822    23.258
Torsion angles, period  3. refined              350    13.284    15.000
Torsion angles, period  4. refined               10    15.570    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   577     0.239     0.200
VDW repulsions.others                          2058     0.222     0.200
VDW; torsion: refined_atoms                    1298     0.179     0.200
VDW; torsion.others                            1005     0.077     0.200
HBOND: refined_atoms                            230     0.177     0.200
HBOND.others                                      1     0.096     0.200
Metal-ion: refined_atoms                         16     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.291     0.200
VDW repulsions: symmetry: others                 45     0.255     0.200
HBOND: symmetry: refined_atoms                   20     0.282     0.200
M. chain bond B values: refined atoms          1270     1.768     2.336
M. chain bond B values: others                 1269     1.767     2.335
M. chain angle B values: refined atoms         1584     2.236     3.504
M. chain angle B values: others                1585     2.236     3.505
S. chain bond B values: refined atoms          1231     2.728     2.560
S. chain bond B values: others                 1231     2.727     2.561
S. chain angle B values: refined atoms         1821     3.764     3.751
S. chain angle B values: others                1821     3.763     3.752
Long range B values: refined atoms             3090     4.984    29.687
Long range B values: others                    3091     4.984    29.697
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0794, B  =   -0.0345
Partial structure    1: scale =     0.4263, B  =   48.0788
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.034    3233  99.97   648.5   669.5  0.16  0.14     176   625.9   631.5  0.20  0.18
 0.102    5538  99.91   456.4   428.7  0.16  0.15     283   459.5   434.8  0.18  0.17
 0.170    6985  99.37   241.3   234.4  0.16  0.14     378   254.1   245.3  0.19  0.18
 0.238    8126  98.68   150.9   143.6  0.17  0.15     425   157.1   148.0  0.20  0.18
 0.306    9033  97.83    82.0    80.7  0.20  0.17     507    82.1    80.5  0.23  0.21
 0.374    9954  97.08    48.6    49.0  0.27  0.26     480    48.8    49.3  0.30  0.28
 0.442    8879  79.98    30.1    32.7  0.40  0.40     444    29.7    32.4  0.40  0.40
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0341   2328   0.914    906   0.840   3234   0.894  0.935  0.9622  0.9705  0.9133  0.9411
  0.1020   4602   0.908    936   0.819   5538   0.893  1.023  0.9616  0.9684  0.9204  0.9492
  0.1700   6087   0.895    898   0.800   6985   0.883  1.001  0.9587  0.9642  0.9171  0.9465
  0.2379   7263   0.876    863   0.783   8126   0.866  1.015  0.9507  0.9572  0.9088  0.9401
  0.3058   8196   0.828    837   0.712   9033   0.818  0.951  0.9166  0.9291  0.8638  0.9106
  0.3737   9115   0.709    839   0.658   9954   0.704  0.813  0.8430  0.8435  0.7843  0.8240
  0.4417   8301   0.482    589   0.463   8890   0.481  0.473  0.5782  0.5939  0.5695  0.6030
 $$
Resolution limits                    =     79.981     1.450
Number of used reflections           =      51760
Percentage observed                  =    94.7289
Percentage of free reflections       =     4.9455
Overall R factor                     =     0.1771
Free R factor                        =     0.2057
Average Fourier shell correlation    =     0.8710
AverageFree Fourier shell correlation=     0.8667
Overall weighted R factor            =     0.1540
Free weighted R factor               =     0.1832
Overall weighted R2 factor           =     0.1410
Free weighted R2 factor              =     0.1891
Average correlation coefficient      =     0.8567
Overall correlation coefficient      =     0.9740
Free correlation coefficient         =     0.9624
Cruickshanks DPI for coordinate error=     0.0701
DPI based on free R factor           =     0.0720
Overall figure of merit              =     0.7673
ML based su of positional parameters =     0.0652
ML based su of thermal parameters    =     1.8866
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    244498.64       17739.744       1515206.3      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.32288525    
 Actual weight    6.1246414      is applied to the X-ray term


 function value    1507676.4    

-------------------------------------------------------------------------------
             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 =     1.0795, B  =   -0.0082
Partial structure    1: scale =     0.4279, B  =   48.2185
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1772
Free R factor                        =     0.2056
Average Fourier shell correlation    =     0.8651
AverageFree Fourier shell correlation=     0.8612
Average correlation coefficient      =     0.8571
Overall figure of merit              =     0.7625
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    244500.88       10196.193       1507676.4       1515206.3    


     CGMAT cycle number =      3

 Weight matrix   0.31853321    
 Actual weight    6.1246414      is applied to the X-ray term


 function value    1508186.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0794, B  =   -0.0298
Partial structure    1: scale =     0.4284, B  =   48.1370
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1771
Free R factor                        =     0.2057
Average Fourier shell correlation    =     0.8601
AverageFree Fourier shell correlation=     0.8563
Average correlation coefficient      =     0.8569
Overall figure of merit              =     0.7573
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02

 fvalues    244492.17       10161.943       1507588.9       1507676.4    


     CGMAT cycle number =      4

 Weight matrix   0.31998479    
 Actual weight    6.1246414      is applied to the X-ray term


 function value    1508004.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0796, B  =   -0.0340
Partial structure    1: scale =     0.4291, B  =   48.2875
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1770
Free R factor                        =     0.2058
Average Fourier shell correlation    =     0.8614
AverageFree Fourier shell correlation=     0.8576
Average correlation coefficient      =     0.8567
Overall figure of merit              =     0.7590
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    244618.98       10147.978       1507537.6       1507588.9    
 fvalues    244618.98       10147.978       1507537.6       1508351.6    


     CGMAT cycle number =      5

 Weight matrix   0.32065424    
 Actual weight    6.1246414      is applied to the X-ray term


 function value    1507530.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0800, B  =   -0.0245
Partial structure    1: scale =     0.4296, B  =   48.3295
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1770
Free R factor                        =     0.2059
Average Fourier shell correlation    =     0.8642
AverageFree Fourier shell correlation=     0.8602
Average correlation coefficient      =     0.8566
Overall figure of merit              =     0.7613
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    244487.17       10134.512       1507530.8       1508351.6    


     CGMAT cycle number =      6

 Weight matrix   0.31907794    
 Actual weight    6.1246414      is applied to the X-ray term


 function value    1507946.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0801, B  =   -0.0320
Partial structure    1: scale =     0.4299, B  =   48.4212
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1770
Free R factor                        =     0.2059
Average Fourier shell correlation    =     0.8605
AverageFree Fourier shell correlation=     0.8567
Average correlation coefficient      =     0.8567
Overall figure of merit              =     0.7580
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03

 fvalues    244469.44       10116.107       1507403.8       1507530.8    


     CGMAT cycle number =      7

 Weight matrix   0.31928959    
 Actual weight    6.1246414      is applied to the X-ray term


 function value    1507845.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0803, B  =   -0.0326
Partial structure    1: scale =     0.4303, B  =   48.4251
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1770
Free R factor                        =     0.2059
Average Fourier shell correlation    =     0.8612
AverageFree Fourier shell correlation=     0.8574
Average correlation coefficient      =     0.8565
Overall figure of merit              =     0.7586
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05


 fvalues    244600.70       10100.588       1507458.5       1507403.8    
 fvalues    244600.70       10100.588       1507458.5       1508192.3    


     CGMAT cycle number =      8

 Weight matrix   0.32162502    
 Actual weight    6.1246414      is applied to the X-ray term


 function value    1507513.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0803, B  =   -0.0387
Partial structure    1: scale =     0.4307, B  =   48.4392
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1771
Free R factor                        =     0.2061
Average Fourier shell correlation    =     0.8652
AverageFree Fourier shell correlation=     0.8613
Average correlation coefficient      =     0.8564
Overall figure of merit              =     0.7624
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02
 fvalues    244491.27       10092.322       1507513.8       1508192.3    


     CGMAT cycle number =      9

 Weight matrix   0.31680375    
 Actual weight    6.1246414      is applied to the X-ray term


 function value    1508057.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0801, B  =   -0.0389
Partial structure    1: scale =     0.4309, B  =   48.4650
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1771
Free R factor                        =     0.2060
Average Fourier shell correlation    =     0.8599
AverageFree Fourier shell correlation=     0.8561
Average correlation coefficient      =     0.8565
Overall figure of merit              =     0.7569
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    244634.59       10069.332       1507683.3       1507513.8    
 fvalues    244634.59       10069.332       1507683.3       1508368.5    


     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.=  80.02 id.= 100.60 dev= 20.576 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    64   64   89
 Minimum acceptable grid spacing:   143  143  197
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    64   64   89
 Minimum acceptable grid spacing:   143  143  197
 Weight matrix   0.32025972    
 Actual weight    6.1246414      is applied to the X-ray term
Norm of X_ray positional gradient                41.3
Norm of Geom. positional gradient                41.3
Norm of X_ray B-factor gradient                  60.4
Norm of Geom. B-factor gradient                  60.2
Product of X_ray and Geom posit. gradients     -0.254E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.176E+08
 Cosine of angle between them                      -0.976


Residuals: XRAY=     0.1498E+07 GEOM=     0.1007E+05 TOTAL=     0.1508E+07
 function value    1507665.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.698     1.643
Bond angles  : others                          4936     1.582     1.576
Torsion angles, period  1. refined              316     6.108     5.000
Torsion angles, period  2. refined              132    29.792    23.258
Torsion angles, period  3. refined              350    13.303    15.000
Torsion angles, period  4. refined               10    15.675    15.000
Chiral centres: refined atoms                   326     0.084     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                          2136     0.185     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                            1062     0.087     0.200
HBOND: refined_atoms                            233     0.176     0.200
HBOND.others                                      1     0.093     0.200
Metal-ion: refined_atoms                         16     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.291     0.200
VDW repulsions: symmetry: others                 48     0.238     0.200
HBOND: symmetry: refined_atoms                   20     0.281     0.200
M. chain bond B values: refined atoms          1270     1.770     2.341
M. chain bond B values: others                 1269     1.769     2.340
M. chain angle B values: refined atoms         1584     2.234     3.512
M. chain angle B values: others                1585     2.233     3.513
S. chain bond B values: refined atoms          1231     2.725     2.565
S. chain bond B values: others                 1231     2.725     2.567
S. chain angle B values: refined atoms         1821     3.768     3.759
S. chain angle B values: others                1821     3.767     3.760
Long range B values: refined atoms             3093     4.980    29.735
Long range B values: others                    3094     4.980    29.745
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0800, B  =   -0.0389
Partial structure    1: scale =     0.4313, B  =   48.5521
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.034    3233  99.97   648.1   669.3  0.16  0.14     176   625.5   631.3  0.20  0.18
 0.102    5538  99.91   456.1   428.8  0.16  0.15     283   459.2   435.1  0.18  0.17
 0.170    6985  99.37   241.2   234.3  0.16  0.14     378   254.0   245.3  0.19  0.18
 0.238    8126  98.68   150.9   143.6  0.17  0.15     425   157.0   148.1  0.20  0.18
 0.306    9033  97.83    81.9    80.6  0.20  0.17     507    82.0    80.5  0.23  0.21
 0.374    9954  97.08    48.6    48.8  0.27  0.26     480    48.8    49.1  0.30  0.28
 0.442    8879  79.98    30.1    32.6  0.40  0.40     444    29.7    32.3  0.40  0.40
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0341   2328   0.922    906   0.847   3234   0.901  0.935  0.9636  0.9720  0.9125  0.9408
  0.1020   4602   0.911    936   0.824   5538   0.897  1.023  0.9626  0.9694  0.9202  0.9492
  0.1700   6087   0.895    898   0.800   6985   0.883  1.001  0.9588  0.9642  0.9175  0.9465
  0.2379   7263   0.879    863   0.788   8126   0.869  1.015  0.9517  0.9580  0.9098  0.9401
  0.3058   8196   0.825    837   0.707   9033   0.814  0.951  0.9153  0.9280  0.8625  0.9102
  0.3737   9115   0.703    839   0.651   9954   0.699  0.808  0.8405  0.8408  0.7850  0.8235
  0.4417   8301   0.451    589   0.432   8890   0.450  0.457  0.5446  0.5598  0.5693  0.6026
 $$
Resolution limits                    =     79.981     1.450
Number of used reflections           =      51760
Percentage observed                  =    94.7289
Percentage of free reflections       =     4.9455
Overall R factor                     =     0.1771
Free R factor                        =     0.2061
Average Fourier shell correlation    =     0.8648
AverageFree Fourier shell correlation=     0.8608
Overall weighted R factor            =     0.1540
Free weighted R factor               =     0.1835
Overall weighted R2 factor           =     0.1427
Free weighted R2 factor              =     0.1893
Average correlation coefficient      =     0.8564
Overall correlation coefficient      =     0.9739
Free correlation coefficient         =     0.9622
Cruickshanks DPI for coordinate error=     0.0701
DPI based on free R factor           =     0.0722
Overall figure of merit              =     0.7615
ML based su of positional parameters =     0.0655
ML based su of thermal parameters    =     1.9071
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02
 fvalues    244520.45       10065.771       1507665.9       1508368.5    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.00 id.= 100.60 dev= 20.595 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_1-45A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.698     1.643
Bond angles  : others                          4936     1.582     1.576
Torsion angles, period  1. refined              316     6.108     5.000
Torsion angles, period  2. refined              132    29.792    23.258
Torsion angles, period  3. refined              350    13.302    15.000
Torsion angles, period  4. refined               10    15.680    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   576     0.239     0.200
VDW repulsions.others                          2130     0.185     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                            1061     0.087     0.200
HBOND: refined_atoms                            233     0.176     0.200
HBOND.others                                      1     0.093     0.200
Metal-ion: refined_atoms                         16     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.291     0.200
VDW repulsions: symmetry: others                 48     0.240     0.200
HBOND: symmetry: refined_atoms                   20     0.281     0.200
M. chain bond B values: refined atoms          1270     1.770     2.341
M. chain bond B values: others                 1269     1.769     2.340
M. chain angle B values: refined atoms         1584     2.234     3.512
M. chain angle B values: others                1585     2.233     3.513
S. chain bond B values: refined atoms          1231     2.725     2.565
S. chain bond B values: others                 1231     2.724     2.567
S. chain angle B values: refined atoms         1821     3.768     3.759
S. chain angle B values: others                1821     3.767     3.760
Long range B values: refined atoms             3094     4.979    29.739
Long range B values: others                    3095     4.979    29.749
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0800, B  =   -0.0373
Partial structure    1: scale =     0.4315, B  =   48.5822
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.034    3233  99.97   648.1   669.3  0.16  0.14     176   625.5   631.3  0.20  0.18
 0.102    5538  99.91   456.1   428.8  0.16  0.15     283   459.2   435.1  0.18  0.17
 0.170    6985  99.37   241.2   234.3  0.16  0.14     378   254.0   245.3  0.19  0.18
 0.238    8126  98.68   150.9   143.6  0.17  0.15     425   157.0   148.1  0.20  0.18
 0.306    9033  97.83    81.9    80.6  0.20  0.17     507    82.0    80.5  0.23  0.21
 0.374    9954  97.08    48.6    48.8  0.27  0.26     480    48.8    49.1  0.30  0.28
 0.442    8879  79.98    30.1    32.6  0.40  0.40     444    29.7    32.3  0.40  0.40
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0341   2328   0.922    906   0.847   3234   0.901  0.935  0.9636  0.9720  0.9125  0.9408
  0.1020   4602   0.911    936   0.823   5538   0.897  1.023  0.9626  0.9694  0.9202  0.9492
  0.1700   6087   0.895    898   0.800   6985   0.883  1.001  0.9588  0.9642  0.9175  0.9465
  0.2379   7263   0.879    863   0.788   8126   0.869  1.015  0.9517  0.9580  0.9097  0.9401
  0.3058   8196   0.825    837   0.707   9033   0.814  0.951  0.9153  0.9280  0.8625  0.9102
  0.3737   9115   0.702    839   0.650   9954   0.698  0.808  0.8399  0.8403  0.7849  0.8234
  0.4417   8301   0.425    589   0.407   8890   0.424  0.432  0.5180  0.5336  0.5695  0.6032
 $$
Resolution limits                    =     79.981     1.450
Number of used reflections           =      51760
Percentage observed                  =    94.7289
Percentage of free reflections       =     4.9455
Overall R factor                     =     0.1771
Free R factor                        =     0.2061
Average Fourier shell correlation    =     0.8602
AverageFree Fourier shell correlation=     0.8563
Overall weighted R factor            =     0.1540
Free weighted R factor               =     0.1835
Overall weighted R2 factor           =     0.1427
Free weighted R2 factor              =     0.1892
Average correlation coefficient      =     0.8565
Overall correlation coefficient      =     0.9739
Free correlation coefficient         =     0.9622
Cruickshanks DPI for coordinate error=     0.0701
DPI based on free R factor           =     0.0722
Overall figure of merit              =     0.7568
ML based su of positional parameters =     0.0655
ML based su of thermal parameters    =     1.9071
-----------------------------------------------------------------------------
  Time in seconds: CPU =        56.79
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1771   0.2057   0.767      244499.   13045.8   0.0116  0.846   1.701  1.041   0.084
       1   0.1772   0.2056   0.762      244501.   13047.1   0.0114  0.833   1.688  1.032   0.084
       2   0.1771   0.2057   0.757      244590.   13051.9   0.0116  0.845   1.697  1.038   0.084
       3   0.1770   0.2058   0.759      244562.   13051.0   0.0116  0.845   1.699  1.039   0.084
       4   0.1770   0.2059   0.761      244487.   13048.1   0.0116  0.846   1.699  1.040   0.084
       5   0.1770   0.2059   0.758      244558.   13050.9   0.0116  0.845   1.699  1.039   0.084
       6   0.1770   0.2059   0.759      244544.   13050.6   0.0116  0.845   1.699  1.040   0.084
       7   0.1771   0.2061   0.762      244491.   13049.1   0.0116  0.845   1.699  1.039   0.084
       8   0.1771   0.2060   0.757      244584.   13053.2   0.0116  0.844   1.699  1.039   0.084
       9   0.1771   0.2061   0.762      244520.   13050.7   0.0116  0.844   1.698  1.039   0.084
      10   0.1771   0.2061   0.757      244599.   13054.1   0.0116  0.844   1.698  1.039   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1771   0.1771
             R free    0.2057   0.2061
     Rms BondLength    0.0116   0.0116
      Rms BondAngle    1.7006   1.6983
     Rms ChirVolume    0.0837   0.0838
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      94.8s System:    0.7s Elapsed:     1:35