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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: 12:01:08 


 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 1.50     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_step0-10A_R00_1-60A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-10A_R00_1-50A.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_step0-10A_R00_1-50A.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       0.0635
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.5000
  Estimated number of reflections :      77136
  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  1.5000

  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_step0-10A_R00_1-60A.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=   2.345 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=   2.599 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=   2.424 ideal_dist=   2.320
            ch:AAA  res:  59  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.333 ideal_dist=   2.320
            ch:AAA  res:  61  GLN              at:O   .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.367 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=   2.001 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=   2.027 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=   1.924 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=   2.445 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.594 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.787 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=   2.404 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=   2.618 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=   2.425 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=   2.635 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=   2.351 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=   2.444 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=   2.372 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=   2.293 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=   2.326 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       2563
Number of   all  reflections      52035
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          52035

   Current auto weighting coefficient =    6.2496710    

 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.=  80.70 id.= 100.60 dev= 19.893 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                 :    62   62   86
 Minimum acceptable grid spacing:   139  139  192
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    62   62   86
 Minimum acceptable grid spacing:   139  139  192
 Weight matrix   0.33257091    
 Actual weight    6.2496710      is applied to the X-ray term
Norm of X_ray positional gradient                41.7
Norm of Geom. positional gradient                87.5
Norm of X_ray B-factor gradient                  71.3
Norm of Geom. B-factor gradient                  61.5
Product of X_ray and Geom posit. gradients     -0.272E+08
 Cosine of angle between them                      -0.501
Product of X_ray and Geom B-fact gradients     -0.169E+08
 Cosine of angle between them                      -0.779


Residuals: XRAY=     0.1449E+07 GEOM=     0.1801E+05 TOTAL=     0.1467E+07
 function value    1467247.3    

-------------------------------------------------------------------------------
             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     1.718     1.643
Bond angles  : others                          4936     2.470     1.576
Torsion angles, period  1. refined              316     6.165     5.000
Torsion angles, period  2. refined              132    29.805    23.258
Torsion angles, period  3. refined              350    13.252    15.000
Torsion angles, period  4. refined               10    17.073    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.015     0.020
VDW repulsions: refined_atoms                   568     0.241     0.200
VDW repulsions.others                          2082     0.222     0.200
VDW; torsion: refined_atoms                    1301     0.179     0.200
VDW; torsion.others                             996     0.077     0.200
HBOND: refined_atoms                            234     0.175     0.200
HBOND.others                                      1     0.098     0.200
Metal-ion: refined_atoms                         15     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.290     0.200
VDW repulsions: symmetry: others                 44     0.259     0.200
HBOND: symmetry: refined_atoms                   21     0.276     0.200
M. chain bond B values: refined atoms          1270     1.785     2.286
M. chain bond B values: others                 1269     1.784     2.285
M. chain angle B values: refined atoms         1584     2.256     3.428
M. chain angle B values: others                1585     2.256     3.428
S. chain bond B values: refined atoms          1231     2.711     2.510
S. chain bond B values: others                 1231     2.711     2.511
S. chain angle B values: refined atoms         1821     3.762     3.675
S. chain angle B values: others                1821     3.761     3.676
Long range B values: refined atoms             3085     4.944    28.974
Long range B values: others                    3086     4.948    28.984
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0761, B  =    0.3669
Partial structure    1: scale =     0.4284, B  =   48.9433
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.83 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.032    2945  99.97   652.0   674.0  0.16  0.14     159   642.8   650.3  0.20  0.18
 0.095    5007  99.94   489.2   459.3  0.16  0.15     251   490.8   459.5  0.18  0.17
 0.159    6340  99.49   261.5   255.8  0.16  0.14     343   272.0   265.5  0.19  0.18
 0.222    7354  98.85   171.3   163.2  0.16  0.14     398   179.2   169.3  0.19  0.17
 0.286    8219  98.15    98.9    96.9  0.19  0.16     442   100.1    98.4  0.23  0.20
 0.349    9025  97.31    57.7    58.4  0.24  0.22     445    59.9    60.0  0.26  0.24
 0.413    9285  92.51    37.0    39.3  0.35  0.35     463    36.5    39.2  0.37  0.37
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0319   2095   0.914    851   0.840   2946   0.893  0.932  0.9633  0.9705  0.9138  0.9412
  0.0954   4137   0.909    870   0.827   5007   0.895  1.026  0.9607  0.9694  0.9134  0.9498
  0.1588   5498   0.891    842   0.803   6340   0.880  0.991  0.9558  0.9630  0.9133  0.9444
  0.2223   6538   0.888    816   0.788   7354   0.877  1.017  0.9566  0.9629  0.9169  0.9472
  0.2858   7428   0.839    791   0.726   8219   0.828  0.966  0.9279  0.9380  0.8757  0.9200
  0.3492   8236   0.771    789   0.691   9025   0.764  0.873  0.8857  0.8860  0.8249  0.8583
  0.4127   8601   0.558    696   0.526   9297   0.556  0.600  0.6947  0.7053  0.6517  0.6933
 $$
Resolution limits                    =     79.981     1.500
Number of used reflections           =      48187
Percentage observed                  =    97.4170
Percentage of free reflections       =     4.9360
Overall R factor                     =     0.1742
Free R factor                        =     0.2044
Average Fourier shell correlation    =     0.8957
AverageFree Fourier shell correlation=     0.8910
Overall weighted R factor            =     0.1518
Free weighted R factor               =     0.1824
Overall weighted R2 factor           =     0.1406
Free weighted R2 factor              =     0.1898
Average correlation coefficient      =     0.8765
Overall correlation coefficient      =     0.9736
Free correlation coefficient         =     0.9609
Cruickshanks DPI for coordinate error=     0.0740
DPI based on free R factor           =     0.0760
Overall figure of merit              =     0.7887
ML based su of positional parameters =     0.0650
ML based su of thermal parameters    =     1.8964
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    231890.64       18006.977       1467247.3      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.33227611    
 Actual weight    6.2496710      is applied to the X-ray term


 function value    1459125.4    

-------------------------------------------------------------------------------
             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 =     1.0761, B  =   -0.0006
Partial structure    1: scale =     0.4285, B  =   48.8669
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1744
Free R factor                        =     0.2040
Average Fourier shell correlation    =     0.8933
AverageFree Fourier shell correlation=     0.8886
Average correlation coefficient      =     0.8786
Overall figure of merit              =     0.7846
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    231834.45       10236.419       1459125.4       1467247.3    


     CGMAT cycle number =      3

 Weight matrix   0.33138406    
 Actual weight    6.2496710      is applied to the X-ray term


 function value    1459266.6    

-------------------------------------------------------------------------------
             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 =     1.0761, B  =   -0.0208
Partial structure    1: scale =     0.4286, B  =   48.5249
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                     =     0.1743
Free R factor                        =     0.2038
Average Fourier shell correlation    =     0.8919
AverageFree Fourier shell correlation=     0.8873
Average correlation coefficient      =     0.8791
Overall figure of merit              =     0.7820
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02

 fvalues    231791.78       10215.548       1458837.9       1459125.4    


     CGMAT cycle number =      4

 Weight matrix   0.33084109    
 Actual weight    6.2496710      is applied to the X-ray term


 function value    1459222.3    

-------------------------------------------------------------------------------
             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 =     1.0758, B  =   -0.0209
Partial structure    1: scale =     0.4285, B  =   48.5758
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                     =     0.1742
Free R factor                        =     0.2038
Average Fourier shell correlation    =     0.8919
AverageFree Fourier shell correlation=     0.8873
Average correlation coefficient      =     0.8794
Overall figure of merit              =     0.7820
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02

 fvalues    231787.72       10209.984       1458807.0       1458837.9    


     CGMAT cycle number =      5

 Weight matrix   0.33059981    
 Actual weight    6.2496710      is applied to the X-ray term


 function value    1459240.5    

-------------------------------------------------------------------------------
             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 =     1.0757, B  =   -0.0108
Partial structure    1: scale =     0.4285, B  =   48.7238
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                     =     0.1742
Free R factor                        =     0.2037
Average Fourier shell correlation    =     0.8919
AverageFree Fourier shell correlation=     0.8873
Average correlation coefficient      =     0.8795
Overall figure of merit              =     0.7819
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    231793.98       10200.123       1459203.5       1458807.0    

 fvalues    231793.98       10200.123       1459225.3       1458836.3    
 fvalues    231793.98       10200.123       1459225.3       1458836.3    


     CGMAT cycle number =      6

 Weight matrix   0.33090681    
 Actual weight    6.2496710      is applied to the X-ray term


 function value    1459256.9    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0755, B  =   -0.0166
Partial structure    1: scale =     0.4285, B  =   48.8797
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                     =     0.1742
Free R factor                        =     0.2037
Average Fourier shell correlation    =     0.8920
AverageFree Fourier shell correlation=     0.8873
Average correlation coefficient      =     0.8796
Overall figure of merit              =     0.7820
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    231802.84       10196.002       1459252.0       1458836.3    

 fvalues    231802.84       10196.002       1459259.5       1458887.5    
 fvalues    231802.84       10196.002       1459259.5       1458887.5    


     CGMAT cycle number =      7

 Weight matrix   0.33084241    
 Actual weight    6.2496710      is applied to the X-ray term


 function value    1459276.8    

-------------------------------------------------------------------------------
             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 =     1.0755, B  =   -0.0083
Partial structure    1: scale =     0.4285, B  =   48.8908
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                     =     0.1742
Free R factor                        =     0.2037
Average Fourier shell correlation    =     0.8920
AverageFree Fourier shell correlation=     0.8873
Average correlation coefficient      =     0.8796
Overall figure of merit              =     0.7820
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05

 fvalues    231799.06       10193.680       1458861.5       1458887.5    


     CGMAT cycle number =      8

 Weight matrix   0.33135954    
 Actual weight    6.2496710      is applied to the X-ray term


 function value    1459273.8    

-------------------------------------------------------------------------------
             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 =     1.0754, B  =   -0.0177
Partial structure    1: scale =     0.4285, B  =   48.9107
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                     =     0.1742
Free R factor                        =     0.2037
Average Fourier shell correlation    =     0.8921
AverageFree Fourier shell correlation=     0.8873
Average correlation coefficient      =     0.8796
Overall figure of merit              =     0.7822
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    231801.28       10184.649       1459285.5       1458861.5    

 fvalues    231801.28       10184.649       1459292.0       1458866.4    
 fvalues    231801.28       10184.649       1459292.0       1458866.4    


     CGMAT cycle number =      9

 Weight matrix   0.33128244    
 Actual weight    6.2496710      is applied to the X-ray term


 function value    1459291.8    

-------------------------------------------------------------------------------
             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 =     1.0753, B  =   -0.0173
Partial structure    1: scale =     0.4285, B  =   48.9097
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                     =     0.1742
Free R factor                        =     0.2037
Average Fourier shell correlation    =     0.8920
AverageFree Fourier shell correlation=     0.8873
Average correlation coefficient      =     0.8796
Overall figure of merit              =     0.7822
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    231802.19       10184.449       1459334.5       1458866.4    

 fvalues    231802.19       10184.449       1459298.0       1458871.9    
 fvalues    231802.19       10184.449       1459298.0       1458871.9    


     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.=  80.41 id.= 100.60 dev= 20.186 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                 :    62   62   86
 Minimum acceptable grid spacing:   139  139  192
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    62   62   86
 Minimum acceptable grid spacing:   139  139  192
 Weight matrix   0.33134571    
 Actual weight    6.2496710      is applied to the X-ray term
Norm of X_ray positional gradient                41.8
Norm of Geom. positional gradient                41.8
Norm of X_ray B-factor gradient                  61.0
Norm of Geom. B-factor gradient                  61.0
Product of X_ray and Geom posit. gradients     -0.259E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.183E+08
 Cosine of angle between them                      -0.992


Residuals: XRAY=     0.1449E+07 GEOM=     0.1018E+05 TOTAL=     0.1459E+07
 function value    1459290.5    

-------------------------------------------------------------------------------
             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     1.707     1.643
Bond angles  : others                          4936     1.585     1.576
Torsion angles, period  1. refined              316     6.109     5.000
Torsion angles, period  2. refined              132    29.784    23.258
Torsion angles, period  3. refined              350    13.262    15.000
Torsion angles, period  4. refined               10    16.917    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     0.240     0.200
VDW repulsions.others                          2108     0.192     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                            1000     0.089     0.200
HBOND: refined_atoms                            232     0.174     0.200
HBOND.others                                      1     0.099     0.200
Metal-ion: refined_atoms                         16     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.291     0.200
VDW repulsions: symmetry: others                 46     0.236     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.772     2.325
M. chain bond B values: others                 1269     1.771     2.324
M. chain angle B values: refined atoms         1584     2.239     3.487
M. chain angle B values: others                1585     2.238     3.488
S. chain bond B values: refined atoms          1231     2.712     2.548
S. chain bond B values: others                 1231     2.711     2.550
S. chain angle B values: refined atoms         1821     3.754     3.733
S. chain angle B values: others                1821     3.752     3.735
Long range B values: refined atoms             3086     4.953    29.468
Long range B values: others                    3086     4.950    29.463
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0753, B  =   -0.0183
Partial structure    1: scale =     0.4285, B  =   48.9088
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.032    2945  99.97   652.4   674.9  0.16  0.14     159   643.2   651.0  0.20  0.18
 0.095    5007  99.94   489.5   459.7  0.16  0.15     251   491.1   460.4  0.18  0.17
 0.159    6340  99.49   261.7   255.8  0.16  0.15     343   272.2   265.9  0.19  0.18
 0.222    7354  98.85   171.4   163.4  0.16  0.14     398   179.4   169.6  0.19  0.17
 0.286    8219  98.15    98.9    97.0  0.19  0.16     442   100.1    98.3  0.23  0.20
 0.349    9025  97.31    57.7    58.2  0.24  0.22     445    59.9    59.9  0.26  0.24
 0.413    9285  92.51    37.1    39.1  0.34  0.34     463    36.5    39.1  0.37  0.36
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0319   2095   0.922    851   0.847   2946   0.900  0.932  0.9648  0.9717  0.9140  0.9406
  0.0954   4137   0.913    870   0.832   5007   0.899  1.026  0.9620  0.9705  0.9134  0.9496
  0.1588   5498   0.892    842   0.803   6340   0.880  0.991  0.9561  0.9630  0.9139  0.9439
  0.2223   6538   0.891    816   0.792   7354   0.880  1.017  0.9575  0.9636  0.9176  0.9469
  0.2858   7428   0.840    791   0.729   8219   0.829  0.966  0.9284  0.9382  0.8770  0.9203
  0.3492   8236   0.770    789   0.688   9025   0.763  0.875  0.8851  0.8852  0.8276  0.8598
  0.4127   8601   0.517    696   0.489   9297   0.515  0.567  0.6729  0.6854  0.6535  0.7084
 $$
Resolution limits                    =     79.981     1.500
Number of used reflections           =      48187
Percentage observed                  =    97.4170
Percentage of free reflections       =     4.9360
Overall R factor                     =     0.1742
Free R factor                        =     0.2037
Average Fourier shell correlation    =     0.8921
AverageFree Fourier shell correlation=     0.8873
Overall weighted R factor            =     0.1521
Free weighted R factor               =     0.1818
Overall weighted R2 factor           =     0.1412
Free weighted R2 factor              =     0.1892
Average correlation coefficient      =     0.8796
Overall correlation coefficient      =     0.9735
Free correlation coefficient         =     0.9611
Cruickshanks DPI for coordinate error=     0.0740
DPI based on free R factor           =     0.0758
Overall figure of merit              =     0.7822
ML based su of positional parameters =     0.0651
ML based su of thermal parameters    =     1.9063
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02

 fvalues    231801.86       10184.220       1458869.6       1458871.9    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.41 id.= 100.60 dev= 20.187 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_step0-10A_R00_1-50A.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     1.707     1.643
Bond angles  : others                          4936     1.585     1.576
Torsion angles, period  1. refined              316     6.109     5.000
Torsion angles, period  2. refined              132    29.784    23.258
Torsion angles, period  3. refined              350    13.262    15.000
Torsion angles, period  4. refined               10    16.918    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     0.240     0.200
VDW repulsions.others                          2107     0.192     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                            1000     0.089     0.200
HBOND: refined_atoms                            232     0.174     0.200
HBOND.others                                      1     0.099     0.200
Metal-ion: refined_atoms                         16     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.291     0.200
VDW repulsions: symmetry: others                 46     0.236     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.772     2.325
M. chain bond B values: others                 1269     1.771     2.324
M. chain angle B values: refined atoms         1584     2.239     3.487
M. chain angle B values: others                1585     2.238     3.488
S. chain bond B values: refined atoms          1231     2.712     2.548
S. chain bond B values: others                 1231     2.711     2.550
S. chain angle B values: refined atoms         1821     3.754     3.733
S. chain angle B values: others                1821     3.753     3.735
Long range B values: refined atoms             3086     4.953    29.468
Long range B values: others                    3086     4.950    29.463
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0753, B  =   -0.0001
Partial structure    1: scale =     0.4285, B  =   48.9087
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.032    2945  99.97   652.4   674.8  0.16  0.14     159   643.2   650.9  0.20  0.18
 0.095    5007  99.94   489.5   459.5  0.16  0.15     251   491.1   460.2  0.18  0.17
 0.159    6340  99.49   261.7   255.6  0.16  0.15     343   272.2   265.7  0.19  0.18
 0.222    7354  98.85   171.4   163.2  0.16  0.14     398   179.4   169.5  0.19  0.17
 0.286    8219  98.15    98.9    96.9  0.19  0.16     442   100.1    98.2  0.22  0.20
 0.349    9025  97.31    57.7    58.2  0.24  0.22     445    59.9    59.8  0.26  0.24
 0.413    9285  92.51    37.1    39.0  0.34  0.34     463    36.5    39.0  0.37  0.36
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0319   2095   0.922    851   0.847   2946   0.900  0.932  0.9648  0.9717  0.9140  0.9406
  0.0954   4137   0.913    870   0.831   5007   0.899  1.026  0.9620  0.9705  0.9134  0.9496
  0.1588   5498   0.891    842   0.803   6340   0.880  0.991  0.9561  0.9630  0.9139  0.9439
  0.2223   6538   0.891    816   0.792   7354   0.880  1.017  0.9575  0.9636  0.9176  0.9469
  0.2858   7428   0.840    791   0.728   8219   0.829  0.966  0.9283  0.9381  0.8770  0.9203
  0.3492   8236   0.769    789   0.687   9025   0.762  0.875  0.8848  0.8849  0.8277  0.8598
  0.4127   8601   0.516    696   0.488   9297   0.514  0.567  0.6723  0.6848  0.6535  0.7085
 $$
Resolution limits                    =     79.981     1.500
Number of used reflections           =      48187
Percentage observed                  =    97.4170
Percentage of free reflections       =     4.9360
Overall R factor                     =     0.1742
Free R factor                        =     0.2037
Average Fourier shell correlation    =     0.8919
AverageFree Fourier shell correlation=     0.8871
Overall weighted R factor            =     0.1522
Free weighted R factor               =     0.1819
Overall weighted R2 factor           =     0.1412
Free weighted R2 factor              =     0.1892
Average correlation coefficient      =     0.8796
Overall correlation coefficient      =     0.9735
Free correlation coefficient         =     0.9611
Cruickshanks DPI for coordinate error=     0.0741
DPI based on free R factor           =     0.0758
Overall figure of merit              =     0.7818
ML based su of positional parameters =     0.0651
ML based su of thermal parameters    =     1.9063
-----------------------------------------------------------------------------
  Time in seconds: CPU =        59.57
             Elapsed =         128.00

    ****           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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1742   0.2044   0.789      231891.   12379.0   0.0119  0.864   1.718  1.049   0.085
       1   0.1744   0.2040   0.785      231834.   12375.9   0.0115  0.838   1.698  1.036   0.084
       2   0.1743   0.2038   0.782      231860.   12377.5   0.0117  0.850   1.705  1.041   0.084
       3   0.1742   0.2038   0.782      231854.   12376.8   0.0117  0.851   1.707  1.043   0.084
       4   0.1742   0.2037   0.782      231859.   12376.8   0.0117  0.851   1.707  1.043   0.084
       5   0.1742   0.2037   0.782      231862.   12377.0   0.0117  0.851   1.707  1.043   0.084
       6   0.1742   0.2037   0.782      231866.   12377.3   0.0117  0.851   1.707  1.043   0.084
       7   0.1742   0.2037   0.782      231866.   12377.5   0.0117  0.851   1.707  1.043   0.084
       8   0.1742   0.2037   0.782      231869.   12377.7   0.0117  0.851   1.707  1.043   0.084
       9   0.1742   0.2037   0.782      231869.   12377.7   0.0117  0.851   1.707  1.043   0.084
      10   0.1742   0.2037   0.782      231880.   12377.9   0.0117  0.851   1.707  1.043   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1742   0.1742
             R free    0.2044   0.2037
     Rms BondLength    0.0119   0.0117
      Rms BondAngle    1.7184   1.7073
     Rms ChirVolume    0.0845   0.0843
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      97.9s System:    0.3s Elapsed:     1:38