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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: 19:01:49 


 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 1.51     resi MLKF     meth CGMAT     bref MIXED
  Data line--- scal     type SIMP     LSSC     ANISO     EXPE
  Data line--- solvent YES
  Data line--- bins 7
  Data line--- ncyc 10
  Data line--- monitor MEDIum
  Data line--- free 0
  Data line--- END

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

 LABIN FP=F SIGFP=SIGF FREE=FreeR_flag

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


Input coordinate file.  Logical name - XYZIN actual file name  - TL_step0-01A_R00_1-52A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-51A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - AUTOMATIC_DEFAULT_free_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - TL_step0-01A_R00_1-51A.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       0.0627
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.5100
  Estimated number of reflections :      76239
  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  1.5100

  Damping factors:     1.0000  1.0000  1.0000


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


                                              Sigma:
 Bonding distances
          Weight =  1.00

 Bond angles
          Weight =  1.00

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

 Chiral centers
          Weight= 1.00

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

 TORSION ANGLES
          Weight= 1.00

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

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

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

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

 Input file :TL_step0-01A_R00_1-52A.pdb
  ------------------------------
  ---  LIBRARY OF MONOMERS   ---
 _lib_name         mon_lib
 _lib_version      5.51
 _lib_update       11/07/18
  ------------------------------
  NUMBER OF MONOMERS IN THE LIBRARY          : 24624
                with complete description    : 24624
  NUMBER OF MODIFICATIONS                    :    70
  NUMBER OF LINKS                            :    77
  I am reading libraries. Please wait.
      - energy parameters
      - monomer"s description (links & mod )
  Number of atoms    :    2816
  Number of residues :     691
  Number of chains   :      15
  I am reading library. Please wait.
                mon_lib.cif
  INFO:     link is found (not be used) dist=   2.343 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.595 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD2 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.411 ideal_dist=   2.320
            ch:AAA  res:  59  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.335 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=   2.375 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=   2.006 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=   1.915 ideal_dist=   2.055
            ch:AAA  res: 166  GLU              at:OE1 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.439 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.590 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.787 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=   2.426 ideal_dist=   2.320
            ch:AAA  res: 185  ASP              at:OD1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.406 ideal_dist=   2.320
            ch:AAA  res: 187  GLU              at:O   .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.616 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.417 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=   2.638 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=   2.348 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=   2.465 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=   2.379 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=   2.286 ideal_dist=   2.320
            ch:AAA  res: 197  ILE              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.319 ideal_dist=   2.320
            ch:AAA  res: 200  ASP              at:OD1 .->ch:AeA  res: 504  CA               at:CA  .
  --------------------------------
  --- title of input coord file ---

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

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


 loop_
     _atom_type_symbol
     _atom_type_scat_Cromer_Mann_a1
     _atom_type_scat_Cromer_Mann_b1
     _atom_type_scat_Cromer_Mann_a2
     _atom_type_scat_Cromer_Mann_b2
     _atom_type_scat_Cromer_Mann_a3
     _atom_type_scat_Cromer_Mann_b3
     _atom_type_scat_Cromer_Mann_a4
     _atom_type_scat_Cromer_Mann_b4
     _atom_type_scat_Cromer_Mann_c


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


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


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


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

FreeR flag                            0
Number of "free" reflections       2505
Number of   all  reflections      51016
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          51016

   Current auto weighting coefficient =    6.2746115    

 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.=  80.00 id.= 100.60 dev= 20.598 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   85
 Minimum acceptable grid spacing:   138  138  191
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    62   62   85
 Minimum acceptable grid spacing:   138  138  191
 Weight matrix   0.33857566    
 Actual weight    6.2746115      is applied to the X-ray term
Norm of X_ray positional gradient                42.2
Norm of Geom. positional gradient                87.6
Norm of X_ray B-factor gradient                  66.0
Norm of Geom. B-factor gradient                  59.7
Product of X_ray and Geom posit. gradients     -0.277E+08
 Cosine of angle between them                      -0.505
Product of X_ray and Geom B-fact gradients     -0.174E+08
 Cosine of angle between them                      -0.892


Residuals: XRAY=     0.1437E+07 GEOM=     0.1788E+05 TOTAL=     0.1455E+07
 function value    1455282.4    

-------------------------------------------------------------------------------
             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     1.712     1.643
Bond angles  : others                          4936     2.469     1.576
Torsion angles, period  1. refined              316     6.111     5.000
Torsion angles, period  2. refined              132    29.783    23.258
Torsion angles, period  3. refined              350    13.320    15.000
Torsion angles, period  4. refined               10    15.805    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                   572     0.240     0.200
VDW repulsions.others                          2068     0.222     0.200
VDW; torsion: refined_atoms                    1296     0.179     0.200
VDW; torsion.others                            1006     0.077     0.200
HBOND: refined_atoms                            236     0.175     0.200
HBOND.others                                      1     0.102     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.293     0.200
VDW repulsions: symmetry: others                 45     0.256     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.778     2.315
M. chain bond B values: others                 1269     1.777     2.314
M. chain angle B values: refined atoms         1584     2.242     3.473
M. chain angle B values: others                1585     2.242     3.474
S. chain bond B values: refined atoms          1231     2.728     2.539
S. chain bond B values: others                 1231     2.728     2.540
S. chain angle B values: refined atoms         1821     3.772     3.719
S. chain angle B values: others                1821     3.770     3.720
Long range B values: refined atoms             3092     4.993    29.424
Long range B values: others                    3093     4.993    29.434
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0740, B  =   -0.0187
Partial structure    1: scale =     0.4285, B  =   49.9954
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.031    2887  99.97   651.9   674.5  0.16  0.14     153   636.8   638.7  0.19  0.17
 0.094    4930  99.94   496.8   466.4  0.16  0.15     249   503.5   474.5  0.19  0.18
 0.157    6192  99.48   265.1   259.5  0.16  0.15     336   277.1   271.3  0.19  0.18
 0.219    7219  98.93   176.3   168.4  0.16  0.14     393   183.9   174.5  0.18  0.17
 0.282    8087  98.14   102.2   100.1  0.18  0.16     426   103.1   101.0  0.22  0.20
 0.345    8842  97.41    60.0    60.6  0.24  0.22     451    62.9    63.1  0.25  0.23
 0.407    9267  94.19    38.5    40.6  0.34  0.33     446    37.8    40.6  0.36  0.36
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0315   2050   0.915    838   0.841   2888   0.894  0.932  0.9636  0.9703  0.9151  0.9405
  0.0941   4066   0.908    864   0.825   4930   0.893  1.026  0.9607  0.9693  0.9119  0.9496
  0.1567   5367   0.893    825   0.805   6192   0.881  0.991  0.9565  0.9630  0.9160  0.9436
  0.2194   6407   0.892    812   0.792   7219   0.881  1.017  0.9586  0.9645  0.9216  0.9490
  0.2820   7306   0.840    781   0.733   8087   0.830  0.968  0.9299  0.9397  0.8812  0.9226
  0.3446   8064   0.782    778   0.695   8842   0.774  0.881  0.8957  0.8935  0.8454  0.8677
  0.4073   8568   0.565    709   0.533   9277   0.563  0.622  0.7088  0.7263  0.6610  0.7277
 $$
Resolution limits                    =     79.981     1.510
Number of used reflections           =      47435
Percentage observed                  =    97.7909
Percentage of free reflections       =     4.9189
Overall R factor                     =     0.1737
Free R factor                        =     0.2024
Average Fourier shell correlation    =     0.9011
AverageFree Fourier shell correlation=     0.8969
Overall weighted R factor            =     0.1518
Free weighted R factor               =     0.1810
Overall weighted R2 factor           =     0.1412
Free weighted R2 factor              =     0.1889
Average correlation coefficient      =     0.8849
Overall correlation coefficient      =     0.9733
Free correlation coefficient         =     0.9609
Cruickshanks DPI for coordinate error=     0.0750
DPI based on free R factor           =     0.0763
Overall figure of merit              =     0.7921
ML based su of positional parameters =     0.0646
ML based su of thermal parameters    =     1.8845
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    229082.09       17881.211       1455282.4      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.33330661    
 Actual weight    6.2746115      is applied to the X-ray term


 function value    1447954.3    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0736, B  =   -0.0089
Partial structure    1: scale =     0.4287, B  =   49.9163
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1739
Free R factor                        =     0.2022
Average Fourier shell correlation    =     0.8970
AverageFree Fourier shell correlation=     0.8931
Average correlation coefficient      =     0.8853
Overall figure of merit              =     0.7832
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    229119.58       10317.879       1447954.3       1455282.4    


     CGMAT cycle number =      3

 Weight matrix   0.32842481    
 Actual weight    6.2746115      is applied to the X-ray term


 function value    1448748.8    

-------------------------------------------------------------------------------
             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 =     1.0733, B  =   -0.0219
Partial structure    1: scale =     0.4286, B  =   49.8557
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1738
Free R factor                        =     0.2021
Average Fourier shell correlation    =     0.8941
AverageFree Fourier shell correlation=     0.8903
Average correlation coefficient      =     0.8852
Overall figure of merit              =     0.7762
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02

 fvalues    229101.92       10271.936       1447797.4       1447954.3    


     CGMAT cycle number =      4

 Weight matrix   0.33027491    
 Actual weight    6.2746115      is applied to the X-ray term


 function value    1448138.0    

-------------------------------------------------------------------------------
             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 =     1.0728, B  =   -0.0322
Partial structure    1: scale =     0.4286, B  =   49.7296
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1737
Free R factor                        =     0.2021
Average Fourier shell correlation    =     0.8945
AverageFree Fourier shell correlation=     0.8906
Average correlation coefficient      =     0.8851
Overall figure of merit              =     0.7753
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    229199.36       10256.502       1448413.3       1447797.4    

 fvalues    229199.36       10256.502       1447870.8       1448393.4    
 fvalues    229199.36       10256.502       1447870.8       1448393.4    


     CGMAT cycle number =      5

 Weight matrix   0.32818019    
 Actual weight    6.2746115      is applied to the X-ray term


 function value    1448499.0    

-------------------------------------------------------------------------------
             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 =     1.0727, B  =   -0.0313
Partial structure    1: scale =     0.4285, B  =   49.7149
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1737
Free R factor                        =     0.2021
Average Fourier shell correlation    =     0.8931
AverageFree Fourier shell correlation=     0.8893
Average correlation coefficient      =     0.8850
Overall figure of merit              =     0.7728
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    229222.25       10249.976       1447893.8       1448393.4    
 fvalues    229222.25       10249.976       1447893.8       1448530.5    


     CGMAT cycle number =      6

 Weight matrix   0.32672650    
 Actual weight    6.2746115      is applied to the X-ray term


 function value    1448562.6    

-------------------------------------------------------------------------------
             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 =     1.0727, B  =   -0.0082
Partial structure    1: scale =     0.4285, B  =   49.6928
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1737
Free R factor                        =     0.2022
Average Fourier shell correlation    =     0.8928
AverageFree Fourier shell correlation=     0.8891
Average correlation coefficient      =     0.8850
Overall figure of merit              =     0.7724
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    229227.88       10238.735       1447774.3       1448530.5    
 fvalues    229227.88       10238.735       1447774.3       1448554.6    


     CGMAT cycle number =      7

 Weight matrix   0.33337447    
 Actual weight    6.2746115      is applied to the X-ray term


 function value    1447764.6    

-------------------------------------------------------------------------------
             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 =     1.0732, B  =   -0.0207
Partial structure    1: scale =     0.4285, B  =   49.7082
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1737
Free R factor                        =     0.2022
Average Fourier shell correlation    =     0.8959
AverageFree Fourier shell correlation=     0.8920
Average correlation coefficient      =     0.8849
Overall figure of merit              =     0.7779
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    229105.81       10214.572       1447764.6       1448554.6    


     CGMAT cycle number =      8

 Weight matrix   0.32933855    
 Actual weight    6.2746115      is applied to the X-ray term


 function value    1448093.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.003     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0734, B  =   -0.0160
Partial structure    1: scale =     0.4285, B  =   49.7597
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1738
Free R factor                        =     0.2023
Average Fourier shell correlation    =     0.8942
AverageFree Fourier shell correlation=     0.8903
Average correlation coefficient      =     0.8849
Overall figure of merit              =     0.7749
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    229184.16       10217.824       1448376.6       1447764.6    

 fvalues    229184.16       10217.824       1448351.4       1448259.4    
 fvalues    229184.16       10217.824       1448351.4       1448259.4    


     CGMAT cycle number =      9

 Weight matrix   0.32711697    
 Actual weight    6.2746115      is applied to the X-ray term


 function value    1448365.1    

-------------------------------------------------------------------------------
             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 =     1.0736, B  =   -0.0144
Partial structure    1: scale =     0.4285, B  =   49.7921
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1738
Free R factor                        =     0.2023
Average Fourier shell correlation    =     0.8928
AverageFree Fourier shell correlation=     0.8890
Average correlation coefficient      =     0.8849
Overall figure of merit              =     0.7724
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    229205.08       10201.599       1448333.9       1448259.4    
 fvalues    229205.08       10201.599       1448333.9       1448374.5    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.06 id.= 100.60 dev= 20.532 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   85
 Minimum acceptable grid spacing:   138  138  191
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    62   62   85
 Minimum acceptable grid spacing:   138  138  191
 Weight matrix   0.32666650    
 Actual weight    6.2746115      is applied to the X-ray term
Norm of X_ray positional gradient                41.9
Norm of Geom. positional gradient                42.0
Norm of X_ray B-factor gradient                  61.1
Norm of Geom. B-factor gradient                  61.5
Product of X_ray and Geom posit. gradients     -0.261E+08
 Cosine of angle between them                      -0.999
Product of X_ray and Geom B-fact gradients     -0.185E+08
 Cosine of angle between them                      -0.995


Residuals: XRAY=     0.1438E+07 GEOM=     0.1019E+05 TOTAL=     0.1448E+07
 function value    1448397.6    

-------------------------------------------------------------------------------
             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
Bond angles  : refined atoms                   3405     1.708     1.643
Bond angles  : others                          4936     1.584     1.576
Torsion angles, period  1. refined              316     6.105     5.000
Torsion angles, period  2. refined              132    29.802    23.258
Torsion angles, period  3. refined              350    13.299    15.000
Torsion angles, period  4. refined               10    15.707    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                   572     0.240     0.200
VDW repulsions.others                          2120     0.187     0.200
VDW; torsion: refined_atoms                    1293     0.179     0.200
VDW; torsion.others                            1054     0.087     0.200
HBOND: refined_atoms                            235     0.175     0.200
HBOND.others                                      1     0.098     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.293     0.200
VDW repulsions: symmetry: others                 47     0.238     0.200
HBOND: symmetry: refined_atoms                   20     0.285     0.200
M. chain bond B values: refined atoms          1270     1.777     2.319
M. chain bond B values: others                 1269     1.776     2.318
M. chain angle B values: refined atoms         1584     2.244     3.478
M. chain angle B values: others                1585     2.243     3.478
S. chain bond B values: refined atoms          1231     2.732     2.542
S. chain bond B values: others                 1231     2.732     2.543
S. chain angle B values: refined atoms         1821     3.770     3.724
S. chain angle B values: others                1821     3.769     3.725
Long range B values: refined atoms             3086     4.971    29.453
Long range B values: others                    3087     4.971    29.463
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0736, B  =   -0.0129
Partial structure    1: scale =     0.4285, B  =   49.8123
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   10. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   10.  v. resln :N:1,6,7,11,12:
:Cycle   10.  and  v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.031    2887  99.97   652.1   674.8  0.16  0.14     153   637.0   639.2  0.20  0.17
 0.094    4930  99.94   497.0   466.5  0.16  0.15     249   503.7   474.9  0.19  0.18
 0.157    6192  99.48   265.2   259.5  0.16  0.15     336   277.2   271.3  0.19  0.18
 0.219    7219  98.93   176.4   168.4  0.16  0.14     393   184.0   174.6  0.18  0.17
 0.282    8087  98.14   102.3   100.1  0.18  0.16     426   103.1   101.0  0.22  0.20
 0.345    8842  97.41    60.0    60.5  0.23  0.21     451    62.9    63.0  0.25  0.23
 0.407    9267  94.19    38.5    40.5  0.34  0.33     446    37.8    40.4  0.36  0.36
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0315   2050   0.923    838   0.847   2888   0.901  0.932  0.9649  0.9717  0.9148  0.9403
  0.0941   4066   0.912    864   0.831   4930   0.897  1.026  0.9620  0.9704  0.9123  0.9496
  0.1567   5367   0.893    825   0.804   6192   0.881  0.991  0.9566  0.9629  0.9164  0.9437
  0.2194   6407   0.893    812   0.794   7219   0.882  1.017  0.9589  0.9648  0.9212  0.9488
  0.2820   7306   0.841    781   0.734   8087   0.831  0.968  0.9300  0.9396  0.8808  0.9222
  0.3446   8064   0.777    778   0.687   8842   0.769  0.881  0.8936  0.8915  0.8456  0.8688
  0.4073   8568   0.461    709   0.450   9277   0.460  0.523  0.6655  0.6844  0.6615  0.7266
 $$
Resolution limits                    =     79.981     1.510
Number of used reflections           =      47435
Percentage observed                  =    97.7909
Percentage of free reflections       =     4.9189
Overall R factor                     =     0.1738
Free R factor                        =     0.2023
Average Fourier shell correlation    =     0.8928
AverageFree Fourier shell correlation=     0.8889
Overall weighted R factor            =     0.1520
Free weighted R factor               =     0.1809
Overall weighted R2 factor           =     0.1417
Free weighted R2 factor              =     0.1886
Average correlation coefficient      =     0.8848
Overall correlation coefficient      =     0.9733
Free correlation coefficient         =     0.9610
Cruickshanks DPI for coordinate error=     0.0750
DPI based on free R factor           =     0.0763
Overall figure of merit              =     0.7723
ML based su of positional parameters =     0.0657
ML based su of thermal parameters    =     1.9311
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    229217.47       10186.439       1448388.4       1448374.5    
 fvalues    229217.47       10186.439       1448388.4       1448437.0    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.06 id.= 100.60 dev= 20.531 sig.=  1.500

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

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: TL_step0-01A_R00_1-51A.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     1.708     1.643
Bond angles  : others                          4936     1.584     1.576
Torsion angles, period  1. refined              316     6.104     5.000
Torsion angles, period  2. refined              132    29.802    23.258
Torsion angles, period  3. refined              350    13.299    15.000
Torsion angles, period  4. refined               10    15.703    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                   572     0.240     0.200
VDW repulsions.others                          2118     0.187     0.200
VDW; torsion: refined_atoms                    1293     0.179     0.200
VDW; torsion.others                            1057     0.087     0.200
HBOND: refined_atoms                            234     0.175     0.200
HBOND.others                                      1     0.098     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.293     0.200
VDW repulsions: symmetry: others                 47     0.239     0.200
HBOND: symmetry: refined_atoms                   20     0.285     0.200
M. chain bond B values: refined atoms          1270     1.777     2.319
M. chain bond B values: others                 1269     1.777     2.318
M. chain angle B values: refined atoms         1584     2.244     3.478
M. chain angle B values: others                1585     2.243     3.479
S. chain bond B values: refined atoms          1231     2.732     2.542
S. chain bond B values: others                 1231     2.731     2.543
S. chain angle B values: refined atoms         1821     3.770     3.724
S. chain angle B values: others                1821     3.769     3.726
Long range B values: refined atoms             3085     4.958    29.449
Long range B values: others                    3086     4.958    29.459
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0735, B  =   -0.0259
Partial structure    1: scale =     0.4285, B  =   49.8255
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   11. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   11.  v. resln :N:1,6,7,11,12:
:Cycle   11.  and  v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.031    2887  99.97   652.2   674.8  0.16  0.14     153   637.1   639.2  0.20  0.17
 0.094    4930  99.94   497.1   466.6  0.16  0.15     249   503.7   475.1  0.19  0.18
 0.157    6192  99.48   265.2   259.6  0.16  0.15     336   277.2   271.4  0.19  0.18
 0.219    7219  98.93   176.4   168.5  0.16  0.14     393   184.0   174.7  0.18  0.17
 0.282    8087  98.14   102.3   100.2  0.18  0.16     426   103.1   101.0  0.22  0.20
 0.345    8842  97.41    60.0    60.5  0.23  0.21     451    62.9    63.1  0.25  0.23
 0.407    9267  94.19    38.5    40.5  0.34  0.33     446    37.8    40.5  0.36  0.36
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0315   2050   0.923    838   0.847   2888   0.901  0.932  0.9649  0.9717  0.9148  0.9403
  0.0941   4066   0.912    864   0.831   4930   0.897  1.026  0.9620  0.9704  0.9122  0.9496
  0.1567   5367   0.893    825   0.805   6192   0.881  0.991  0.9566  0.9629  0.9164  0.9437
  0.2194   6407   0.893    812   0.794   7219   0.882  1.017  0.9590  0.9648  0.9212  0.9488
  0.2820   7306   0.841    781   0.734   8087   0.831  0.968  0.9300  0.9397  0.8807  0.9222
  0.3446   8064   0.777    778   0.687   8842   0.769  0.881  0.8937  0.8916  0.8456  0.8688
  0.4073   8568   0.462    709   0.451   9277   0.461  0.523  0.6658  0.6846  0.6615  0.7264
 $$
Resolution limits                    =     79.981     1.510
Number of used reflections           =      47435
Percentage observed                  =    97.7909
Percentage of free reflections       =     4.9189
Overall R factor                     =     0.1738
Free R factor                        =     0.2024
Average Fourier shell correlation    =     0.8928
AverageFree Fourier shell correlation=     0.8890
Overall weighted R factor            =     0.1520
Free weighted R factor               =     0.1809
Overall weighted R2 factor           =     0.1416
Free weighted R2 factor              =     0.1886
Average correlation coefficient      =     0.8848
Overall correlation coefficient      =     0.9733
Free correlation coefficient         =     0.9610
Cruickshanks DPI for coordinate error=     0.0750
DPI based on free R factor           =     0.0763
Overall figure of merit              =     0.7725
ML based su of positional parameters =     0.0657
ML based su of thermal parameters    =     1.9311
-----------------------------------------------------------------------------
  Time in seconds: CPU =        56.98
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1737   0.2024   0.792      229082.   12192.9   0.0118  0.858   1.712  1.047   0.085
       1   0.1739   0.2022   0.783      229120.   12195.2   0.0116  0.843   1.699  1.038   0.085
       2   0.1738   0.2021   0.776      229254.   12201.2   0.0117  0.853   1.706  1.043   0.084
       3   0.1737   0.2021   0.775      229159.   12199.5   0.0117  0.853   1.708  1.045   0.084
       4   0.1737   0.2021   0.773      229217.   12202.1   0.0117  0.854   1.708  1.045   0.084
       5   0.1737   0.2022   0.772      229229.   12202.7   0.0117  0.854   1.708  1.045   0.084
       6   0.1737   0.2022   0.778      229106.   12197.9   0.0117  0.853   1.708  1.045   0.084
       7   0.1738   0.2023   0.775      229158.   12200.4   0.0117  0.853   1.708  1.045   0.084
       8   0.1738   0.2023   0.772      229204.   12202.3   0.0117  0.853   1.708  1.045   0.084
       9   0.1738   0.2023   0.772      229211.   12202.6   0.0117  0.853   1.708  1.045   0.084
      10   0.1738   0.2024   0.772      229212.   12202.9   0.0117  0.852   1.708  1.044   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1737   0.1738
             R free    0.2024   0.2024
     Rms BondLength    0.0118   0.0117
      Rms BondAngle    1.7119   1.7076
     Rms ChirVolume    0.0847   0.0843
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      95.5s System:    0.3s Elapsed:     1:36