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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 18:17:46 


 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 1.53     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_1-54A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-53A.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_1-53A.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       0.0610
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.5300
  Estimated number of reflections :      72931
  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  1.5300

  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_1-54A.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=   2.338 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=   2.597 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=   2.411 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=   2.332 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=   2.007 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=   2.028 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=   1.919 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=   2.438 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=   2.590 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=   2.779 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=   2.427 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=   2.409 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=   2.616 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=   2.636 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=   2.469 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=   2.288 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=   2.323 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       2432
Number of   all  reflections      49086
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          49086

   Current auto weighting coefficient =    6.3246346    

 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.=  79.92 id.= 100.60 dev= 20.680 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    61   61   84
 Minimum acceptable grid spacing:   137  137  189
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    61   61   84
 Minimum acceptable grid spacing:   137  137  189
 Weight matrix   0.34552425    
 Actual weight    6.3246346      is applied to the X-ray term
Norm of X_ray positional gradient                42.6
Norm of Geom. positional gradient                87.3
Norm of X_ray B-factor gradient                  66.5
Norm of Geom. B-factor gradient                  60.1
Product of X_ray and Geom posit. gradients     -0.280E+08
 Cosine of angle between them                      -0.507
Product of X_ray and Geom B-fact gradients     -0.177E+08
 Cosine of angle between them                      -0.896


Residuals: XRAY=     0.1410E+07 GEOM=     0.1789E+05 TOTAL=     0.1428E+07
 function value    1427884.8    

-------------------------------------------------------------------------------
             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     1.710     1.643
Bond angles  : others                          4936     2.468     1.576
Torsion angles, period  1. refined              316     6.105     5.000
Torsion angles, period  2. refined              132    29.803    23.258
Torsion angles, period  3. refined              350    13.324    15.000
Torsion angles, period  4. refined               10    15.558    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                   572     0.241     0.200
VDW repulsions.others                          2065     0.222     0.200
VDW; torsion: refined_atoms                    1296     0.179     0.200
VDW; torsion.others                             999     0.077     0.200
HBOND: refined_atoms                            238     0.173     0.200
HBOND.others                                      1     0.105     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.291     0.200
VDW repulsions: symmetry: others                 44     0.257     0.200
HBOND: symmetry: refined_atoms                   20     0.283     0.200
M. chain bond B values: refined atoms          1270     1.780     2.308
M. chain bond B values: others                 1269     1.779     2.307
M. chain angle B values: refined atoms         1584     2.246     3.462
M. chain angle B values: others                1585     2.245     3.462
S. chain bond B values: refined atoms          1231     2.734     2.532
S. chain bond B values: others                 1231     2.734     2.533
S. chain angle B values: refined atoms         1821     3.780     3.708
S. chain angle B values: others                1821     3.778     3.710
Long range B values: refined atoms             3092     5.012    29.352
Long range B values: others                    3093     5.012    29.362
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0718, B  =   -0.0264
Partial structure    1: scale =     0.4277, B  =   49.9870
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.84 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.031    2778  99.97   651.8   674.1  0.16  0.14     152   636.1   638.0  0.20  0.18
 0.092    4752  99.98   510.4   479.6  0.16  0.15     235   519.2   489.1  0.18  0.17
 0.153    5972  99.53   275.1   269.1  0.16  0.15     322   286.5   279.8  0.20  0.18
 0.214    6931  98.96   183.3   175.8  0.16  0.14     380   190.8   182.7  0.18  0.16
 0.275    7769  98.26   109.2   106.9  0.18  0.16     404   109.0   105.5  0.22  0.20
 0.336    8513  97.52    64.6    65.4  0.22  0.20     449    68.3    69.2  0.24  0.22
 0.397    9083  95.95    41.5    43.6  0.32  0.31     443    40.5    43.1  0.35  0.35
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0307   1962   0.914    817   0.841   2779   0.892  0.931  0.9631  0.9700  0.9147  0.9402
  0.0917   3914   0.909    838   0.828   4752   0.895  1.027  0.9614  0.9699  0.9099  0.9498
  0.1527   5155   0.893    817   0.803   5972   0.881  0.989  0.9568  0.9633  0.9151  0.9434
  0.2137   6149   0.894    782   0.799   6931   0.884  1.015  0.9586  0.9649  0.9169  0.9478
  0.2747   7005   0.849    764   0.738   7769   0.838  0.973  0.9344  0.9447  0.8910  0.9279
  0.3357   7762   0.797    751   0.702   8513   0.789  0.896  0.9052  0.9041  0.8588  0.8800
  0.3967   8354   0.610    742   0.572   9096   0.607  0.679  0.7423  0.7660  0.6689  0.7583
 $$
Resolution limits                    =     79.981     1.530
Number of used reflections           =      45811
Percentage observed                  =    98.1950
Percentage of free reflections       =     4.9545
Overall R factor                     =     0.1724
Free R factor                        =     0.2016
Average Fourier shell correlation    =     0.9113
AverageFree Fourier shell correlation=     0.9044
Overall weighted R factor            =     0.1510
Free weighted R factor               =     0.1806
Overall weighted R2 factor           =     0.1409
Free weighted R2 factor              =     0.1888
Average correlation coefficient      =     0.8934
Overall correlation coefficient      =     0.9730
Free correlation coefficient         =     0.9605
Cruickshanks DPI for coordinate error=     0.0770
DPI based on free R factor           =     0.0782
Overall figure of merit              =     0.8046
ML based su of positional parameters =     0.0642
ML based su of thermal parameters    =     1.8793
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    222937.20       17888.438       1427884.8      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.34466931    
 Actual weight    6.3246346      is applied to the X-ray term


 function value    1420119.6    

-------------------------------------------------------------------------------
             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 =     1.0715, B  =   -0.0095
Partial structure    1: scale =     0.4284, B  =   49.8222
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.84 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1725
Free R factor                        =     0.2013
Average Fourier shell correlation    =     0.9096
AverageFree Fourier shell correlation=     0.9027
Average correlation coefficient      =     0.8937
Overall figure of merit              =     0.8005
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    222899.47       10362.058       1420119.6       1427884.8    


     CGMAT cycle number =      3

 Weight matrix   0.34142613    
 Actual weight    6.3246346      is applied to the X-ray term


 function value    1420668.5    

-------------------------------------------------------------------------------
             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 =     1.0711, B  =   -0.0273
Partial structure    1: scale =     0.4285, B  =   49.8679
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.84 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1724
Free R factor                        =     0.2013
Average Fourier shell correlation    =     0.9079
AverageFree Fourier shell correlation=     0.9010
Average correlation coefficient      =     0.8936
Overall figure of merit              =     0.7964
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    223054.72       10328.792       1420419.9       1420119.6    
 fvalues    223054.72       10328.792       1420419.9       1421068.4    


     CGMAT cycle number =      4

 Weight matrix   0.34241971    
 Actual weight    6.3246346      is applied to the X-ray term


 function value    1420420.8    

-------------------------------------------------------------------------------
             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 =     1.0708, B  =   -0.0217
Partial structure    1: scale =     0.4286, B  =   49.9528
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.84 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1724
Free R factor                        =     0.2013
Average Fourier shell correlation    =     0.9089
AverageFree Fourier shell correlation=     0.9020
Average correlation coefficient      =     0.8935
Overall figure of merit              =     0.7990
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    222954.22       10316.779       1420420.8       1421068.4    


     CGMAT cycle number =      5

 Weight matrix   0.34079728    
 Actual weight    6.3246346      is applied to the X-ray term


 function value    1420872.5    

-------------------------------------------------------------------------------
             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 =     1.0707, B  =   -0.0285
Partial structure    1: scale =     0.4286, B  =   50.0170
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.84 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1724
Free R factor                        =     0.2014
Average Fourier shell correlation    =     0.9076
AverageFree Fourier shell correlation=     0.9006
Average correlation coefficient      =     0.8935
Overall figure of merit              =     0.7955
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03

 fvalues    222950.33       10299.305       1420378.6       1420420.8    


     CGMAT cycle number =      6

 Weight matrix   0.34090135    
 Actual weight    6.3246346      is applied to the X-ray term


 function value    1420719.5    

-------------------------------------------------------------------------------
             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 =     1.0712, B  =   -0.0198
Partial structure    1: scale =     0.4289, B  =   50.1269
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.84 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1724
Free R factor                        =     0.2015
Average Fourier shell correlation    =     0.9077
AverageFree Fourier shell correlation=     0.9007
Average correlation coefficient      =     0.8934
Overall figure of merit              =     0.7959
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    223066.48       10285.611       1420276.9       1420378.6    
 fvalues    223066.48       10285.611       1420276.9       1421099.6    


     CGMAT cycle number =      7

 Weight matrix   0.34195292    
 Actual weight    6.3246346      is applied to the X-ray term


 function value    1420287.6    

-------------------------------------------------------------------------------
             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 =     1.0712, B  =   -0.0132
Partial structure    1: scale =     0.4290, B  =   50.1421
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.84 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1724
Free R factor                        =     0.2015
Average Fourier shell correlation    =     0.9090
AverageFree Fourier shell correlation=     0.9020
Average correlation coefficient      =     0.8934
Overall figure of merit              =     0.7991
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    222941.03       10267.125       1420287.6       1421099.6    


     CGMAT cycle number =      8

 Weight matrix   0.33959720    
 Actual weight    6.3246346      is applied to the X-ray term


 function value    1420831.3    

-------------------------------------------------------------------------------
             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 =     1.0714, B  =   -0.0187
Partial structure    1: scale =     0.4289, B  =   50.1158
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.84 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1724
Free R factor                        =     0.2016
Average Fourier shell correlation    =     0.9074
AverageFree Fourier shell correlation=     0.9003
Average correlation coefficient      =     0.8933
Overall figure of merit              =     0.7953
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    223077.80       10253.967       1420343.0       1420287.6    
 fvalues    223077.80       10253.967       1420343.0       1421139.5    


     CGMAT cycle number =      9

 Weight matrix   0.34148648    
 Actual weight    6.3246346      is applied to the X-ray term


 function value    1420326.4    

-------------------------------------------------------------------------------
             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 =     1.0714, B  =   -0.0187
Partial structure    1: scale =     0.4288, B  =   50.0983
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.84 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1724
Free R factor                        =     0.2016
Average Fourier shell correlation    =     0.9089
AverageFree Fourier shell correlation=     0.9019
Average correlation coefficient      =     0.8933
Overall figure of merit              =     0.7990
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    222952.81       10231.432       1420326.4       1421139.5    


     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.=  80.04 id.= 100.60 dev= 20.555 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    61   61   84
 Minimum acceptable grid spacing:   137  137  189
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    61   61   84
 Minimum acceptable grid spacing:   137  137  189
 Weight matrix   0.33870569    
 Actual weight    6.3246346      is applied to the X-ray term
Norm of X_ray positional gradient                42.3
Norm of Geom. positional gradient                42.3
Norm of X_ray B-factor gradient                  61.7
Norm of Geom. B-factor gradient                  62.1
Product of X_ray and Geom posit. gradients     -0.265E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.189E+08
 Cosine of angle between them                      -0.996


Residuals: XRAY=     0.1411E+07 GEOM=     0.1023E+05 TOTAL=     0.1421E+07
 function value    1420843.5    

-------------------------------------------------------------------------------
             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     1.712     1.643
Bond angles  : others                          4936     1.586     1.576
Torsion angles, period  1. refined              316     6.100     5.000
Torsion angles, period  2. refined              132    29.803    23.258
Torsion angles, period  3. refined              350    13.314    15.000
Torsion angles, period  4. refined               10    15.790    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                   571     0.241     0.200
VDW repulsions.others                          2133     0.186     0.200
VDW; torsion: refined_atoms                    1298     0.179     0.200
VDW; torsion.others                            1069     0.087     0.200
HBOND: refined_atoms                            235     0.175     0.200
HBOND.others                                      1     0.094     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.294     0.200
VDW repulsions: symmetry: others                 45     0.248     0.200
HBOND: symmetry: refined_atoms                   20     0.285     0.200
M. chain bond B values: refined atoms          1270     1.781     2.311
M. chain bond B values: others                 1269     1.780     2.310
M. chain angle B values: refined atoms         1584     2.247     3.466
M. chain angle B values: others                1585     2.247     3.467
S. chain bond B values: refined atoms          1231     2.735     2.534
S. chain bond B values: others                 1231     2.734     2.536
S. chain angle B values: refined atoms         1821     3.772     3.712
S. chain angle B values: others                1821     3.771     3.714
Long range B values: refined atoms             3090     4.997    29.361
Long range B values: others                    3091     4.997    29.371
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0714, B  =   -0.0138
Partial structure    1: scale =     0.4287, B  =   50.0748
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.84 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.031    2778  99.97   652.0   674.3  0.16  0.14     152   636.3   638.0  0.20  0.18
 0.092    4752  99.98   510.6   479.7  0.16  0.15     235   519.3   489.3  0.18  0.17
 0.153    5972  99.53   275.2   269.1  0.16  0.15     322   286.6   279.9  0.20  0.18
 0.214    6931  98.96   183.4   175.7  0.16  0.14     380   190.8   182.8  0.18  0.16
 0.275    7769  98.26   109.3   106.8  0.18  0.16     404   109.0   105.2  0.22  0.20
 0.336    8513  97.52    64.6    65.3  0.22  0.20     449    68.4    69.1  0.24  0.21
 0.397    9083  95.95    41.5    43.4  0.32  0.31     443    40.6    42.9  0.35  0.35
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0307   1962   0.921    817   0.848   2779   0.900  0.931  0.9645  0.9713  0.9148  0.9397
  0.0917   3914   0.914    838   0.833   4752   0.899  1.027  0.9626  0.9710  0.9097  0.9497
  0.1527   5155   0.892    817   0.803   5972   0.880  0.989  0.9567  0.9632  0.9152  0.9437
  0.2137   6149   0.896    782   0.802   6931   0.885  1.015  0.9590  0.9652  0.9164  0.9476
  0.2747   7005   0.849    764   0.738   7769   0.838  0.973  0.9344  0.9446  0.8911  0.9279
  0.3357   7762   0.793    751   0.695   8513   0.784  0.896  0.9037  0.9021  0.8594  0.8795
  0.3967   8354   0.559    742   0.528   9096   0.557  0.637  0.7203  0.7467  0.6698  0.7584
 $$
Resolution limits                    =     79.981     1.530
Number of used reflections           =      45811
Percentage observed                  =    98.1950
Percentage of free reflections       =     4.9545
Overall R factor                     =     0.1724
Free R factor                        =     0.2017
Average Fourier shell correlation    =     0.9073
AverageFree Fourier shell correlation=     0.9002
Overall weighted R factor            =     0.1512
Free weighted R factor               =     0.1805
Overall weighted R2 factor           =     0.1415
Free weighted R2 factor              =     0.1887
Average correlation coefficient      =     0.8933
Overall correlation coefficient      =     0.9730
Free correlation coefficient         =     0.9604
Cruickshanks DPI for coordinate error=     0.0771
DPI based on free R factor           =     0.0783
Overall figure of merit              =     0.7951
ML based su of positional parameters =     0.0647
ML based su of thermal parameters    =     1.9065
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    223081.02       10227.884       1420387.5       1420326.4    
 fvalues    223081.02       10227.884       1420387.5       1421133.8    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.04 id.= 100.60 dev= 20.556 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_1-53A.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     1.712     1.643
Bond angles  : others                          4936     1.587     1.576
Torsion angles, period  1. refined              316     6.100     5.000
Torsion angles, period  2. refined              132    29.804    23.258
Torsion angles, period  3. refined              350    13.315    15.000
Torsion angles, period  4. refined               10    15.803    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                   571     0.241     0.200
VDW repulsions.others                          2130     0.186     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                            1070     0.087     0.200
HBOND: refined_atoms                            234     0.176     0.200
HBOND.others                                      1     0.094     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 46     0.247     0.200
HBOND: symmetry: refined_atoms                   20     0.285     0.200
M. chain bond B values: refined atoms          1270     1.781     2.311
M. chain bond B values: others                 1269     1.780     2.310
M. chain angle B values: refined atoms         1584     2.246     3.467
M. chain angle B values: others                1585     2.246     3.467
S. chain bond B values: refined atoms          1231     2.734     2.534
S. chain bond B values: others                 1231     2.733     2.536
S. chain angle B values: refined atoms         1821     3.771     3.712
S. chain angle B values: others                1821     3.770     3.714
Long range B values: refined atoms             3090     4.986    29.357
Long range B values: others                    3091     4.986    29.367
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0715, B  =   -0.0216
Partial structure    1: scale =     0.4287, B  =   50.0626
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.84 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.031    2778  99.97   652.0   674.3  0.16  0.14     152   636.3   637.9  0.20  0.18
 0.092    4752  99.98   510.5   479.8  0.16  0.15     235   519.3   489.4  0.18  0.17
 0.153    5972  99.53   275.1   269.2  0.16  0.15     322   286.6   280.0  0.20  0.18
 0.214    6931  98.96   183.4   175.8  0.16  0.14     380   190.8   182.9  0.18  0.16
 0.275    7769  98.26   109.2   106.8  0.18  0.16     404   109.0   105.3  0.22  0.20
 0.336    8513  97.52    64.6    65.3  0.23  0.20     449    68.4    69.1  0.24  0.21
 0.397    9083  95.95    41.5    43.4  0.32  0.31     443    40.6    43.0  0.35  0.35
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0307   1962   0.921    817   0.848   2779   0.900  0.931  0.9645  0.9713  0.9149  0.9398
  0.0917   3914   0.914    838   0.833   4752   0.899  1.027  0.9626  0.9710  0.9097  0.9498
  0.1527   5155   0.892    817   0.803   5972   0.880  0.989  0.9567  0.9632  0.9152  0.9437
  0.2137   6149   0.896    782   0.802   6931   0.886  1.015  0.9590  0.9652  0.9164  0.9475
  0.2747   7005   0.849    764   0.738   7769   0.839  0.973  0.9344  0.9446  0.8910  0.9279
  0.3357   7762   0.793    751   0.695   8513   0.785  0.896  0.9037  0.9022  0.8593  0.8795
  0.3967   8354   0.579    742   0.545   9096   0.576  0.654  0.7289  0.7543  0.6697  0.7582
 $$
Resolution limits                    =     79.981     1.530
Number of used reflections           =      45811
Percentage observed                  =    98.1950
Percentage of free reflections       =     4.9545
Overall R factor                     =     0.1724
Free R factor                        =     0.2017
Average Fourier shell correlation    =     0.9089
AverageFree Fourier shell correlation=     0.9019
Overall weighted R factor            =     0.1512
Free weighted R factor               =     0.1805
Overall weighted R2 factor           =     0.1415
Free weighted R2 factor              =     0.1887
Average correlation coefficient      =     0.8933
Overall correlation coefficient      =     0.9730
Free correlation coefficient         =     0.9605
Cruickshanks DPI for coordinate error=     0.0771
DPI based on free R factor           =     0.0783
Overall figure of merit              =     0.7990
ML based su of positional parameters =     0.0647
ML based su of thermal parameters    =     1.9065
-----------------------------------------------------------------------------
  Time in seconds: CPU =        47.08
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1724   0.2016   0.805      222937.   11946.8   0.0117  0.855   1.710  1.046   0.084
       1   0.1725   0.2013   0.800      222899.   11944.6   0.0116  0.847   1.701  1.040   0.085
       2   0.1724   0.2013   0.796      222992.   11948.6   0.0118  0.858   1.710  1.046   0.085
       3   0.1724   0.2013   0.799      222954.   11947.6   0.0118  0.859   1.712  1.048   0.085
       4   0.1724   0.2014   0.796      223028.   11950.7   0.0118  0.859   1.713  1.048   0.085
       5   0.1724   0.2015   0.796      223006.   11949.9   0.0118  0.859   1.713  1.048   0.085
       6   0.1724   0.2015   0.799      222941.   11947.6   0.0118  0.859   1.713  1.048   0.085
       7   0.1724   0.2016   0.795      223029.   11951.4   0.0118  0.858   1.713  1.048   0.084
       8   0.1724   0.2016   0.799      222953.   11948.8   0.0118  0.858   1.713  1.048   0.084
       9   0.1724   0.2017   0.795      223035.   11952.0   0.0118  0.857   1.712  1.047   0.084
      10   0.1724   0.2017   0.799      222955.   11949.2   0.0117  0.857   1.712  1.047   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1724   0.1724
             R free    0.2016   0.2017
     Rms BondLength    0.0117   0.0117
      Rms BondAngle    1.7104   1.7118
     Rms ChirVolume    0.0843   0.0844
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      85.6s System:    0.3s Elapsed:     1:26