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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: 11:56:46 


 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 1.60     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_1-70A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-10A_R00_1-60A.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_1-60A.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       0.0558
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.6000
  Estimated number of reflections :      62794
  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  1.6000

  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_1-70A.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=   2.352 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=   2.583 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=   2.426 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=   2.315 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=   2.373 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=   2.002 ideal_dist=   2.058
            ch:AAA  res: 142  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.029 ideal_dist=   2.058
            ch:AAA  res: 146  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   1.931 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=   2.457 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=   2.558 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=   2.784 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=   2.423 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=   2.401 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=   2.624 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=   2.426 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=   2.642 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=   2.355 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=   2.414 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=   2.368 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=   2.304 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=   2.337 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       2143
Number of   all  reflections      43040
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          43040

   Current auto weighting coefficient =    6.4996157    

 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.=  85.39 id.= 100.60 dev= 15.202 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                 :    58   58   80
 Minimum acceptable grid spacing:   132  132  183
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    58   58   80
 Minimum acceptable grid spacing:   132  132  183
 Weight matrix   0.34511632    
 Actual weight    6.4996157      is applied to the X-ray term
Norm of X_ray positional gradient                44.3
Norm of Geom. positional gradient                86.7
Norm of X_ray B-factor gradient                  87.8
Norm of Geom. B-factor gradient                  62.8
Product of X_ray and Geom posit. gradients     -0.252E+08
 Cosine of angle between them                      -0.442
Product of X_ray and Geom B-fact gradients     -0.159E+08
 Cosine of angle between them                      -0.581


Residuals: XRAY=     0.1310E+07 GEOM=     0.1795E+05 TOTAL=     0.1328E+07
 function value    1328297.3    

-------------------------------------------------------------------------------
             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     1.692     1.643
Bond angles  : others                          4936     2.473     1.576
Torsion angles, period  1. refined              316     6.207     5.000
Torsion angles, period  2. refined              132    29.873    23.258
Torsion angles, period  3. refined              350    13.234    15.000
Torsion angles, period  4. refined               10    16.567    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   580     0.237     0.200
VDW repulsions.others                          2082     0.222     0.200
VDW; torsion: refined_atoms                    1303     0.178     0.200
VDW; torsion.others                            1001     0.075     0.200
HBOND: refined_atoms                            229     0.178     0.200
HBOND.others                                      1     0.062     0.200
Metal-ion: refined_atoms                         16     0.069     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 40     0.274     0.200
HBOND: symmetry: refined_atoms                   23     0.267     0.200
M. chain bond B values: refined atoms          1270     1.816     2.255
M. chain bond B values: others                 1269     1.816     2.254
M. chain angle B values: refined atoms         1584     2.283     3.379
M. chain angle B values: others                1585     2.282     3.380
S. chain bond B values: refined atoms          1231     2.669     2.483
S. chain bond B values: others                 1231     2.669     2.484
S. chain angle B values: refined atoms         1821     3.751     3.632
S. chain angle B values: others                1821     3.751     3.633
Long range B values: refined atoms             3093     5.019    28.647
Long range B values: others                    3094     5.021    28.657
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0672, B  =    0.3687
Partial structure    1: scale =     0.4209, B  =   49.2348
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.87 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.028    2446  99.96   646.4   669.0  0.17  0.14     132   647.5   652.0  0.20  0.18
 0.084    4157  99.98   558.0   527.4  0.15  0.14     220   539.3   504.5  0.18  0.17
 0.140    5235  99.67   307.7   300.0  0.16  0.15     281   319.4   312.1  0.20  0.18
 0.195    6114  99.11   207.9   201.9  0.15  0.13     336   216.0   208.1  0.18  0.17
 0.251    6843  98.55   136.9   133.1  0.17  0.15     347   137.5   132.3  0.21  0.19
 0.307    7456  97.86    81.8    83.0  0.20  0.17     417    80.5    82.4  0.25  0.22
 0.363    8067  97.19    52.9    55.4  0.29  0.27     378    53.6    56.0  0.28  0.27
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0280   1702   0.911    745   0.837   2447   0.889  0.931  0.9634  0.9691  0.9141  0.9396
  0.0838   3392   0.912    765   0.829   4157   0.896  1.026  0.9614  0.9719  0.9145  0.9524
  0.1396   4492   0.888    743   0.800   5235   0.876  0.985  0.9574  0.9620  0.9148  0.9389
  0.1954   5380   0.899    734   0.801   6114   0.887  1.002  0.9595  0.9674  0.9123  0.9521
  0.2512   6133   0.867    710   0.771   6843   0.857  0.990  0.9437  0.9538  0.8930  0.9367
  0.3070   6762   0.817    694   0.696   7456   0.806  0.918  0.9057  0.9241  0.8447  0.9064
  0.3627   7397   0.732    680   0.666   8077   0.726  0.809  0.8599  0.8506  0.7980  0.8029
 $$
Resolution limits                    =     79.981     1.600
Number of used reflections           =      40329
Percentage observed                  =    98.6059
Percentage of free reflections       =     4.9741
Overall R factor                     =     0.1681
Free R factor                        =     0.1998
Average Fourier shell correlation    =     0.9336
AverageFree Fourier shell correlation=     0.9286
Overall weighted R factor            =     0.1477
Free weighted R factor               =     0.1800
Overall weighted R2 factor           =     0.1378
Free weighted R2 factor              =     0.1892
Average correlation coefficient      =     0.9087
Overall correlation coefficient      =     0.9723
Free correlation coefficient         =     0.9581
Cruickshanks DPI for coordinate error=     0.0855
DPI based on free R factor           =     0.0863
Overall figure of merit              =     0.8344
ML based su of positional parameters =     0.0651
ML based su of thermal parameters    =     1.9383
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    201604.06       17948.404       1328297.3      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.34986794    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318586.6    

-------------------------------------------------------------------------------
             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 =     1.0671, B  =   -0.0050
Partial structure    1: scale =     0.4210, B  =   49.1733
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.87 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1680
Free R factor                        =     0.1993
Average Fourier shell correlation    =     0.9352
AverageFree Fourier shell correlation=     0.9296
Average correlation coefficient      =     0.9125
Overall figure of merit              =     0.8366
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    201299.30       10218.465       1318586.6       1328297.3    


     CGMAT cycle number =      3

 Weight matrix   0.35107917    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318240.8    

-------------------------------------------------------------------------------
             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 =     1.0670, B  =   -0.0242
Partial structure    1: scale =     0.4279, B  =   49.9958
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1677
Free R factor                        =     0.1992
Average Fourier shell correlation    =     0.9356
AverageFree Fourier shell correlation=     0.9298
Average correlation coefficient      =     0.9137
Overall figure of merit              =     0.8369
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    201241.48       10248.562       1318240.8       1318586.6    


     CGMAT cycle number =      4

 Weight matrix   0.35147089    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318034.9    

-------------------------------------------------------------------------------
             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 =     1.0672, B  =   -0.0099
Partial structure    1: scale =     0.4299, B  =   50.1315
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1676
Free R factor                        =     0.1992
Average Fourier shell correlation    =     0.9358
AverageFree Fourier shell correlation=     0.9298
Average correlation coefficient      =     0.9143
Overall figure of merit              =     0.8370
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    201203.69       10288.256       1318034.9       1318240.8    


     CGMAT cycle number =      5

 Weight matrix   0.35140529    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318154.0    

-------------------------------------------------------------------------------
             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 =     1.0667, B  =   -0.0141
Partial structure    1: scale =     0.4296, B  =   50.0618
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1678
Free R factor                        =     0.1993
Average Fourier shell correlation    =     0.9358
AverageFree Fourier shell correlation=     0.9299
Average correlation coefficient      =     0.9146
Overall figure of merit              =     0.8370
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    201236.39       10306.123       1318241.3       1318034.9    
 fvalues    201236.39       10306.123       1318241.3       1318265.4    


     CGMAT cycle number =      6

 Weight matrix   0.35128447    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318238.0    

-------------------------------------------------------------------------------
             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 =     1.0660, B  =   -0.0088
Partial structure    1: scale =     0.4291, B  =   49.8622
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1678
Free R factor                        =     0.1993
Average Fourier shell correlation    =     0.9359
AverageFree Fourier shell correlation=     0.9299
Average correlation coefficient      =     0.9148
Overall figure of merit              =     0.8370
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    201231.19       10312.601       1318238.0       1318265.4    


     CGMAT cycle number =      7

 Weight matrix   0.35194871    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318220.9    

-------------------------------------------------------------------------------
             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 =     1.0658, B  =   -0.0074
Partial structure    1: scale =     0.4288, B  =   49.7422
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1678
Free R factor                        =     0.1992
Average Fourier shell correlation    =     0.9360
AverageFree Fourier shell correlation=     0.9300
Average correlation coefficient      =     0.9149
Overall figure of merit              =     0.8372
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    201228.70       10311.593       1318220.9       1318238.0    


     CGMAT cycle number =      8

 Weight matrix   0.35170686    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318334.0    

-------------------------------------------------------------------------------
             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 =     1.0657, B  =   -0.0077
Partial structure    1: scale =     0.4286, B  =   49.7791
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1679
Free R factor                        =     0.1993
Average Fourier shell correlation    =     0.9360
AverageFree Fourier shell correlation=     0.9300
Average correlation coefficient      =     0.9150
Overall figure of merit              =     0.8372
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    201248.84       10320.117       1318347.1       1318220.9    
 fvalues    201248.84       10320.117       1318347.1       1318360.3    


     CGMAT cycle number =      9

 Weight matrix   0.35135403    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318344.8    

-------------------------------------------------------------------------------
             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 =     1.0656, B  =   -0.0004
Partial structure    1: scale =     0.4286, B  =   49.8253
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1679
Free R factor                        =     0.1993
Average Fourier shell correlation    =     0.9360
AverageFree Fourier shell correlation=     0.9299
Average correlation coefficient      =     0.9151
Overall figure of merit              =     0.8371
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    201248.59       10306.279       1318344.8       1318360.3    


     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.=  80.86 id.= 100.60 dev= 19.730 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                 :    58   58   80
 Minimum acceptable grid spacing:   132  132  183
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    58   58   80
 Minimum acceptable grid spacing:   132  132  183
 Weight matrix   0.35179815    
 Actual weight    6.4996157      is applied to the X-ray term
Norm of X_ray positional gradient                42.5
Norm of Geom. positional gradient                42.4
Norm of X_ray B-factor gradient                  63.6
Norm of Geom. B-factor gradient                  63.5
Product of X_ray and Geom posit. gradients     -0.268E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.200E+08
 Cosine of angle between them                      -0.999


Residuals: XRAY=     0.1308E+07 GEOM=     0.1031E+05 TOTAL=     0.1318E+07
 function value    1318338.8    

-------------------------------------------------------------------------------
             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
Bond angles  : refined atoms                   3405     1.718     1.643
Bond angles  : others                          4936     1.587     1.576
Torsion angles, period  1. refined              316     6.166     5.000
Torsion angles, period  2. refined              132    29.809    23.258
Torsion angles, period  3. refined              350    13.251    15.000
Torsion angles, period  4. refined               10    17.045    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                   568     0.241     0.200
VDW repulsions.others                          2139     0.186     0.200
VDW; torsion: refined_atoms                    1302     0.179     0.200
VDW; torsion.others                            1079     0.086     0.200
HBOND: refined_atoms                            235     0.175     0.200
HBOND.others                                      1     0.096     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                 46     0.230     0.200
HBOND: symmetry: refined_atoms                   21     0.277     0.200
M. chain bond B values: refined atoms          1270     1.784     2.286
M. chain bond B values: others                 1269     1.783     2.285
M. chain angle B values: refined atoms         1584     2.256     3.428
M. chain angle B values: others                1585     2.256     3.429
S. chain bond B values: refined atoms          1231     2.709     2.510
S. chain bond B values: others                 1231     2.708     2.511
S. chain angle B values: refined atoms         1821     3.760     3.675
S. chain angle B values: others                1821     3.759     3.676
Long range B values: refined atoms             3087     4.942    28.980
Long range B values: others                    3088     4.945    28.989
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0656, B  =   -0.0067
Partial structure    1: scale =     0.4285, B  =   50.0037
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.028    2446  99.96   647.3   669.7  0.17  0.15     132   648.5   652.4  0.20  0.18
 0.084    4157  99.98   558.9   528.4  0.15  0.14     220   540.1   506.7  0.18  0.17
 0.140    5235  99.67   308.2   300.2  0.16  0.15     281   319.9   313.6  0.20  0.18
 0.195    6114  99.11   208.3   202.2  0.15  0.13     336   216.4   208.9  0.18  0.16
 0.251    6843  98.55   137.1   133.5  0.17  0.15     347   137.7   132.6  0.21  0.19
 0.307    7456  97.86    81.9    83.0  0.20  0.18     417    80.7    82.5  0.24  0.22
 0.363    8067  97.19    53.0    55.1  0.27  0.25     378    53.7    55.8  0.28  0.27
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0280   1702   0.919    745   0.842   2447   0.896  0.931  0.9644  0.9703  0.9120  0.9382
  0.0838   3392   0.916    765   0.835   4157   0.901  1.026  0.9625  0.9727  0.9136  0.9515
  0.1396   4492   0.889    743   0.801   5235   0.877  0.985  0.9579  0.9622  0.9154  0.9386
  0.1954   5380   0.902    734   0.805   6114   0.890  1.002  0.9611  0.9679  0.9162  0.9514
  0.2512   6133   0.867    710   0.773   6843   0.857  0.990  0.9435  0.9535  0.8921  0.9353
  0.3070   6762   0.819    694   0.698   7456   0.808  0.918  0.9075  0.9244  0.8475  0.9054
  0.3627   7397   0.738    680   0.668   8077   0.732  0.812  0.8629  0.8617  0.8010  0.8384
 $$
Resolution limits                    =     79.981     1.600
Number of used reflections           =      40329
Percentage observed                  =    98.6059
Percentage of free reflections       =     4.9741
Overall R factor                     =     0.1679
Free R factor                        =     0.1993
Average Fourier shell correlation    =     0.9361
AverageFree Fourier shell correlation=     0.9300
Overall weighted R factor            =     0.1483
Free weighted R factor               =     0.1795
Overall weighted R2 factor           =     0.1407
Free weighted R2 factor              =     0.1894
Average correlation coefficient      =     0.9151
Overall correlation coefficient      =     0.9719
Free correlation coefficient         =     0.9579
Cruickshanks DPI for coordinate error=     0.0854
DPI based on free R factor           =     0.0861
Overall figure of merit              =     0.8373
ML based su of positional parameters =     0.0644
ML based su of thermal parameters    =     1.9209
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02
 fvalues    201247.17       10309.478       1318338.8       1318344.8    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.70 id.= 100.60 dev= 19.892 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_1-60A.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     1.718     1.643
Bond angles  : others                          4936     1.587     1.576
Torsion angles, period  1. refined              316     6.165     5.000
Torsion angles, period  2. refined              132    29.808    23.258
Torsion angles, period  3. refined              350    13.254    15.000
Torsion angles, period  4. refined               10    17.072    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                   568     0.241     0.200
VDW repulsions.others                          2145     0.186     0.200
VDW; torsion: refined_atoms                    1302     0.179     0.200
VDW; torsion.others                            1079     0.086     0.200
HBOND: refined_atoms                            235     0.175     0.200
HBOND.others                                      1     0.096     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                 46     0.230     0.200
HBOND: symmetry: refined_atoms                   21     0.276     0.200
M. chain bond B values: refined atoms          1270     1.784     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             3087     4.942    28.977
Long range B values: others                    3088     4.945    28.987
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0655, B  =   -0.0035
Partial structure    1: scale =     0.4285, B  =   50.0406
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.028    2446  99.96   647.4   669.7  0.17  0.15     132   648.6   652.4  0.20  0.18
 0.084    4157  99.98   558.9   528.4  0.15  0.14     220   540.2   506.7  0.18  0.17
 0.140    5235  99.67   308.2   300.2  0.16  0.15     281   319.9   313.6  0.20  0.18
 0.195    6114  99.11   208.3   202.1  0.15  0.13     336   216.4   208.9  0.18  0.16
 0.251    6843  98.55   137.1   133.5  0.17  0.15     347   137.7   132.6  0.21  0.19
 0.307    7456  97.86    81.9    83.0  0.20  0.18     417    80.7    82.5  0.24  0.22
 0.363    8067  97.19    53.0    55.1  0.26  0.25     378    53.7    55.7  0.28  0.27
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0280   1702   0.919    745   0.842   2447   0.896  0.931  0.9643  0.9703  0.9119  0.9382
  0.0838   3392   0.916    765   0.835   4157   0.901  1.026  0.9624  0.9727  0.9135  0.9515
  0.1396   4492   0.889    743   0.801   5235   0.877  0.985  0.9579  0.9622  0.9154  0.9386
  0.1954   5380   0.902    734   0.805   6114   0.890  1.002  0.9611  0.9679  0.9162  0.9514
  0.2512   6133   0.867    710   0.773   6843   0.857  0.990  0.9435  0.9535  0.8920  0.9354
  0.3070   6762   0.819    694   0.698   7456   0.808  0.918  0.9075  0.9244  0.8474  0.9055
  0.3627   7397   0.737    680   0.668   8077   0.732  0.812  0.8629  0.8617  0.8009  0.8386
 $$
Resolution limits                    =     79.981     1.600
Number of used reflections           =      40329
Percentage observed                  =    98.6059
Percentage of free reflections       =     4.9741
Overall R factor                     =     0.1679
Free R factor                        =     0.1994
Average Fourier shell correlation    =     0.9360
AverageFree Fourier shell correlation=     0.9300
Overall weighted R factor            =     0.1483
Free weighted R factor               =     0.1795
Overall weighted R2 factor           =     0.1407
Free weighted R2 factor              =     0.1894
Average correlation coefficient      =     0.9152
Overall correlation coefficient      =     0.9719
Free correlation coefficient         =     0.9579
Cruickshanks DPI for coordinate error=     0.0854
DPI based on free R factor           =     0.0861
Overall figure of merit              =     0.8372
ML based su of positional parameters =     0.0644
ML based su of thermal parameters    =     1.9209
-----------------------------------------------------------------------------
  Time in seconds: CPU =        40.46
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1681   0.1998   0.834      201604.   10862.1   0.0118  0.849   1.692  1.031   0.085
       1   0.1680   0.1993   0.837      201299.   10851.4   0.0116  0.840   1.680  1.022   0.084
       2   0.1677   0.1992   0.837      201241.   10849.6   0.0118  0.855   1.694  1.032   0.084
       3   0.1676   0.1992   0.837      201204.   10847.9   0.0119  0.859   1.703  1.038   0.084
       4   0.1678   0.1993   0.837      201219.   10849.1   0.0119  0.861   1.708  1.041   0.084
       5   0.1678   0.1993   0.837      201231.   10849.5   0.0119  0.862   1.711  1.044   0.084
       6   0.1678   0.1992   0.837      201229.   10849.1   0.0119  0.863   1.713  1.045   0.084
       7   0.1679   0.1993   0.837      201245.   10850.5   0.0119  0.864   1.715  1.047   0.084
       8   0.1679   0.1993   0.837      201249.   10850.6   0.0119  0.863   1.717  1.048   0.084
       9   0.1679   0.1993   0.837      201247.   10850.6   0.0119  0.863   1.718  1.049   0.084
      10   0.1679   0.1994   0.837      201249.   10850.9   0.0119  0.864   1.718  1.049   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1681   0.1679
             R free    0.1998   0.1994
     Rms BondLength    0.0118   0.0119
      Rms BondAngle    1.6923   1.7185
     Rms ChirVolume    0.0850   0.0845
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      78.8s System:    0.3s Elapsed:     1:19