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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: 21:04:51 


 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 1.46     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_1-47A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-46A.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_1-46A.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       0.0670
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.4600
  Estimated number of reflections :      84104
  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  1.4600

  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_1-47A.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=   2.337 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=   2.601 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=   2.413 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=   2.331 ideal_dist=   2.320
            ch:AAA  res:  61  GLN              at:O   .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.370 ideal_dist=   2.320
            ch:AAA  res: 138  ASP              at:OD2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.007 ideal_dist=   2.058
            ch:AAA  res: 142  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.029 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=   1.917 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=   2.437 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=   2.777 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=   2.425 ideal_dist=   2.320
            ch:AAA  res: 185  ASP              at:OD1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.409 ideal_dist=   2.320
            ch:AAA  res: 187  GLU              at:O   .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.612 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=   2.423 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=   2.632 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=   2.344 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=   2.373 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.288 ideal_dist=   2.320
            ch:AAA  res: 197  ILE              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.320 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       2786
Number of   all  reflections      56326
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          56326

   Current auto weighting coefficient =    6.1497307    

 mode : HKRF


######  TLS Group Definitions ######



     CGMAT cycle number =      1

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  79.96 id.= 100.60 dev= 20.640 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    64   64   88
 Minimum acceptable grid spacing:   142  142  196
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    64   64   88
 Minimum acceptable grid spacing:   142  142  196
 Weight matrix   0.32715064    
 Actual weight    6.1497307      is applied to the X-ray term
Norm of X_ray positional gradient                41.5
Norm of Geom. positional gradient                87.0
Norm of X_ray B-factor gradient                  63.9
Norm of Geom. B-factor gradient                  58.7
Product of X_ray and Geom posit. gradients     -0.268E+08
 Cosine of angle between them                      -0.501
Product of X_ray and Geom B-fact gradients     -0.167E+08
 Cosine of angle between them                      -0.897


Residuals: XRAY=     0.1489E+07 GEOM=     0.1775E+05 TOTAL=     0.1507E+07
 function value    1506885.3    

-------------------------------------------------------------------------------
             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     1.700     1.643
Bond angles  : others                          4936     2.467     1.576
Torsion angles, period  1. refined              316     6.090     5.000
Torsion angles, period  2. refined              132    29.799    23.258
Torsion angles, period  3. refined              350    13.300    15.000
Torsion angles, period  4. refined               10    15.417    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   575     0.240     0.200
VDW repulsions.others                          2063     0.222     0.200
VDW; torsion: refined_atoms                    1296     0.179     0.200
VDW; torsion.others                            1004     0.077     0.200
HBOND: refined_atoms                            233     0.175     0.200
HBOND.others                                      1     0.106     0.200
Metal-ion: refined_atoms                         16     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.289     0.200
VDW repulsions: symmetry: others                 46     0.251     0.200
HBOND: symmetry: refined_atoms                   19     0.288     0.200
M. chain bond B values: refined atoms          1270     1.773     2.334
M. chain bond B values: others                 1269     1.772     2.333
M. chain angle B values: refined atoms         1584     2.239     3.501
M. chain angle B values: others                1585     2.239     3.501
S. chain bond B values: refined atoms          1231     2.728     2.558
S. chain bond B values: others                 1231     2.727     2.559
S. chain angle B values: refined atoms         1821     3.775     3.747
S. chain angle B values: others                1821     3.774     3.749
Long range B values: refined atoms             3090     4.992    29.674
Long range B values: others                    3091     4.992    29.684
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0788, B  =   -0.0335
Partial structure    1: scale =     0.4264, B  =   47.7961
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.034    3171  99.97   648.9   670.2  0.16  0.14     172   629.4   637.8  0.20  0.18
 0.101    5428  99.93   463.0   434.9  0.16  0.15     277   465.1   438.5  0.19  0.18
 0.168    6842  99.35   245.4   238.7  0.16  0.14     373   260.0   250.5  0.18  0.17
 0.235    7967  98.77   155.1   147.7  0.17  0.15     415   159.2   150.4  0.20  0.18
 0.302    8876  97.90    85.2    83.8  0.19  0.17     501    85.9    84.6  0.23  0.21
 0.369    9758  97.18    50.4    50.8  0.26  0.25     468    50.3    50.8  0.29  0.27
 0.436    9015  82.99    31.5    34.0  0.39  0.39     451    30.9    33.4  0.40  0.39
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0337   2279   0.915    893   0.839   3172   0.893  0.933  0.9631  0.9705  0.9153  0.9412
  0.1007   4508   0.908    920   0.820   5428   0.893  1.024  0.9602  0.9686  0.9163  0.9494
  0.1676   5958   0.894    884   0.802   6842   0.882  0.998  0.9592  0.9638  0.9178  0.9453
  0.2346   7113   0.878    854   0.781   7967   0.867  1.015  0.9502  0.9582  0.9078  0.9420
  0.3016   8032   0.829    844   0.717   8876   0.819  0.953  0.9193  0.9315  0.8652  0.9137
  0.3686   8935   0.726    823   0.663   9758   0.721  0.831  0.8533  0.8561  0.7896  0.8348
  0.4356   8413   0.516    613   0.496   9026   0.514  0.512  0.6002  0.6216  0.5803  0.6252
 $$
Resolution limits                    =     79.981     1.460
Number of used reflections           =      51069
Percentage observed                  =    95.3840
Percentage of free reflections       =     4.9455
Overall R factor                     =     0.1766
Free R factor                        =     0.2055
Average Fourier shell correlation    =     0.8772
AverageFree Fourier shell correlation=     0.8711
Overall weighted R factor            =     0.1536
Free weighted R factor               =     0.1831
Overall weighted R2 factor           =     0.1410
Free weighted R2 factor              =     0.1890
Average correlation coefficient      =     0.8618
Overall correlation coefficient      =     0.9739
Free correlation coefficient         =     0.9622
Cruickshanks DPI for coordinate error=     0.0709
DPI based on free R factor           =     0.0728
Overall figure of merit              =     0.7748
ML based su of positional parameters =     0.0650
ML based su of thermal parameters    =     1.8805
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    242146.33       17750.543       1506885.3      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.32339454    
 Actual weight    6.1497307      is applied to the X-ray term


 function value    1499484.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0789, B  =   -0.0089
Partial structure    1: scale =     0.4280, B  =   47.9699
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1767
Free R factor                        =     0.2052
Average Fourier shell correlation    =     0.8679
AverageFree Fourier shell correlation=     0.8619
Average correlation coefficient      =     0.8625
Overall figure of merit              =     0.7644
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    242169.05       10209.958       1499484.4       1506885.3    


     CGMAT cycle number =      3

 Weight matrix   0.32645848    
 Actual weight    6.1497307      is applied to the X-ray term


 function value    1498978.4    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0788, B  =   -0.0259
Partial structure    1: scale =     0.4283, B  =   47.9698
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1766
Free R factor                        =     0.2052
Average Fourier shell correlation    =     0.8734
AverageFree Fourier shell correlation=     0.8675
Average correlation coefficient      =     0.8623
Overall figure of merit              =     0.7706
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    242091.53       10180.579       1498978.4       1499484.4    


     CGMAT cycle number =      4

 Weight matrix   0.32318407    
 Actual weight    6.1497307      is applied to the X-ray term


 function value    1499375.8    

-------------------------------------------------------------------------------
             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 =     1.0788, B  =   -0.0332
Partial structure    1: scale =     0.4289, B  =   48.1371
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1765
Free R factor                        =     0.2053
Average Fourier shell correlation    =     0.8693
AverageFree Fourier shell correlation=     0.8633
Average correlation coefficient      =     0.8624
Overall figure of merit              =     0.7663
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    242109.81       10163.653       1499491.1       1498978.4    

 fvalues    242109.81       10163.653       1499483.4       1499073.8    
 fvalues    242109.81       10163.653       1499483.4       1499073.8    


     CGMAT cycle number =      5

 Weight matrix   0.31943342    
 Actual weight    6.1497307      is applied to the X-ray term


 function value    1499499.0    

-------------------------------------------------------------------------------
             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 =     1.0788, B  =   -0.0221
Partial structure    1: scale =     0.4294, B  =   48.2969
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1765
Free R factor                        =     0.2053
Average Fourier shell correlation    =     0.8650
AverageFree Fourier shell correlation=     0.8589
Average correlation coefficient      =     0.8623
Overall figure of merit              =     0.7604
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    242119.81       10160.055       1499482.1       1499073.8    

 fvalues    242119.81       10160.055       1499468.1       1499131.6    
 fvalues    242119.81       10160.055       1499468.1       1499131.6    


     CGMAT cycle number =      6

 Weight matrix   0.31961694    
 Actual weight    6.1497307      is applied to the X-ray term


 function value    1499494.3    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0787, B  =   -0.0246
Partial structure    1: scale =     0.4297, B  =   48.3852
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1765
Free R factor                        =     0.2053
Average Fourier shell correlation    =     0.8650
AverageFree Fourier shell correlation=     0.8589
Average correlation coefficient      =     0.8623
Overall figure of merit              =     0.7605
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03

 fvalues    242116.80       10157.667       1499110.8       1499131.6    


     CGMAT cycle number =      7

 Weight matrix   0.31942755    
 Actual weight    6.1497307      is applied to the X-ray term


 function value    1499503.3    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0787, B  =   -0.0212
Partial structure    1: scale =     0.4300, B  =   48.4315
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1765
Free R factor                        =     0.2053
Average Fourier shell correlation    =     0.8650
AverageFree Fourier shell correlation=     0.8589
Average correlation coefficient      =     0.8623
Overall figure of merit              =     0.7604
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05


 fvalues    242119.94       10152.279       1499432.9       1499110.8    

 fvalues    242119.94       10152.279       1499493.1       1499124.6    
 fvalues    242119.94       10152.279       1499493.1       1499124.6    


     CGMAT cycle number =      8

 Weight matrix   0.31950897    
 Actual weight    6.1497307      is applied to the X-ray term


 function value    1499496.5    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0787, B  =   -0.0224
Partial structure    1: scale =     0.4303, B  =   48.4768
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1765
Free R factor                        =     0.2053
Average Fourier shell correlation    =     0.8650
AverageFree Fourier shell correlation=     0.8589
Average correlation coefficient      =     0.8623
Overall figure of merit              =     0.7604
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    242121.00       10149.487       1499477.8       1499124.6    

 fvalues    242121.00       10149.487       1499526.8       1499128.5    
 fvalues    242121.00       10149.487       1499526.8       1499128.5    


     CGMAT cycle number =      9

 Weight matrix   0.31906679    
 Actual weight    6.1497307      is applied to the X-ray term


 function value    1499524.8    

-------------------------------------------------------------------------------
             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 =     1.0787, B  =   -0.0161
Partial structure    1: scale =     0.4305, B  =   48.5046
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1765
Free R factor                        =     0.2053
Average Fourier shell correlation    =     0.8650
AverageFree Fourier shell correlation=     0.8589
Average correlation coefficient      =     0.8623
Overall figure of merit              =     0.7603
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    242124.05       10149.252       1499528.3       1499128.5    

 fvalues    242124.05       10149.252       1499528.6       1499146.9    
 fvalues    242124.05       10149.252       1499528.6       1499146.9    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.02 id.= 100.60 dev= 20.572 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    64   64   88
 Minimum acceptable grid spacing:   142  142  196
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    64   64   88
 Minimum acceptable grid spacing:   142  142  196
 Weight matrix   0.31897753    
 Actual weight    6.1497307      is applied to the X-ray term
Norm of X_ray positional gradient                41.4
Norm of Geom. positional gradient                41.4
Norm of X_ray B-factor gradient                  60.1
Norm of Geom. B-factor gradient                  60.5
Product of X_ray and Geom posit. gradients     -0.255E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.179E+08
 Cosine of angle between them                      -0.998


Residuals: XRAY=     0.1489E+07 GEOM=     0.1015E+05 TOTAL=     0.1500E+07
 function value    1499532.8    

-------------------------------------------------------------------------------
             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     1.700     1.643
Bond angles  : others                          4936     1.584     1.576
Torsion angles, period  1. refined              316     6.099     5.000
Torsion angles, period  2. refined              132    29.824    23.258
Torsion angles, period  3. refined              350    13.284    15.000
Torsion angles, period  4. refined               10    15.573    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                   574     0.240     0.200
VDW repulsions.others                          2083     0.194     0.200
VDW; torsion: refined_atoms                    1298     0.179     0.200
VDW; torsion.others                             977     0.090     0.200
HBOND: refined_atoms                            232     0.176     0.200
HBOND.others                                      1     0.093     0.200
Metal-ion: refined_atoms                         16     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 44     0.246     0.200
HBOND: symmetry: refined_atoms                   20     0.282     0.200
M. chain bond B values: refined atoms          1270     1.768     2.336
M. chain bond B values: others                 1269     1.767     2.335
M. chain angle B values: refined atoms         1584     2.236     3.504
M. chain angle B values: others                1585     2.236     3.505
S. chain bond B values: refined atoms          1231     2.728     2.560
S. chain bond B values: others                 1231     2.727     2.561
S. chain angle B values: refined atoms         1821     3.764     3.751
S. chain angle B values: others                1821     3.763     3.752
Long range B values: refined atoms             3090     4.986    29.684
Long range B values: others                    3091     4.986    29.694
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0787, B  =   -0.0154
Partial structure    1: scale =     0.4306, B  =   48.5236
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   10. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   10.  v. resln :N:1,6,7,11,12:
:Cycle   10.  and  v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.034    3171  99.97   649.0   670.3  0.16  0.14     172   629.5   637.9  0.20  0.18
 0.101    5428  99.93   463.0   434.8  0.16  0.15     277   465.2   438.3  0.19  0.18
 0.168    6842  99.35   245.4   238.6  0.16  0.14     373   260.1   250.5  0.18  0.17
 0.235    7967  98.77   155.1   147.6  0.17  0.15     415   159.2   150.5  0.20  0.18
 0.302    8876  97.90    85.2    83.7  0.19  0.17     501    85.9    84.5  0.23  0.21
 0.369    9758  97.18    50.4    50.6  0.26  0.25     468    50.3    50.6  0.29  0.27
 0.436    9015  82.99    31.5    33.8  0.39  0.39     451    30.9    33.3  0.39  0.39
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0337   2279   0.922    893   0.847   3172   0.901  0.933  0.9646  0.9719  0.9146  0.9404
  0.1007   4508   0.912    920   0.824   5428   0.897  1.024  0.9612  0.9696  0.9160  0.9495
  0.1676   5958   0.894    884   0.803   6842   0.882  0.998  0.9593  0.9640  0.9182  0.9461
  0.2346   7113   0.880    854   0.785   7967   0.870  1.015  0.9511  0.9588  0.9082  0.9412
  0.3016   8032   0.828    844   0.715   8876   0.817  0.953  0.9192  0.9314  0.8658  0.9145
  0.3686   8935   0.722    823   0.657   9758   0.717  0.832  0.8511  0.8536  0.7905  0.8348
  0.4356   8413   0.431    613   0.418   9026   0.430  0.430  0.5285  0.5532  0.5813  0.6272
 $$
Resolution limits                    =     79.981     1.460
Number of used reflections           =      51069
Percentage observed                  =    95.3840
Percentage of free reflections       =     4.9455
Overall R factor                     =     0.1765
Free R factor                        =     0.2054
Average Fourier shell correlation    =     0.8649
AverageFree Fourier shell correlation=     0.8588
Overall weighted R factor            =     0.1538
Free weighted R factor               =     0.1830
Overall weighted R2 factor           =     0.1426
Free weighted R2 factor              =     0.1892
Average correlation coefficient      =     0.8623
Overall correlation coefficient      =     0.9738
Free correlation coefficient         =     0.9620
Cruickshanks DPI for coordinate error=     0.0708
DPI based on free R factor           =     0.0727
Overall figure of merit              =     0.7602
ML based su of positional parameters =     0.0658
ML based su of thermal parameters    =     1.9157
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    242125.69       10149.032       1499531.5       1499146.9    

 fvalues    242125.69       10149.032       1499533.0       1499156.8    
 fvalues    242125.69       10149.032       1499533.0       1499156.8    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.02 id.= 100.60 dev= 20.572 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_1-46A.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     1.700     1.643
Bond angles  : others                          4936     1.584     1.576
Torsion angles, period  1. refined              316     6.099     5.000
Torsion angles, period  2. refined              132    29.824    23.258
Torsion angles, period  3. refined              350    13.284    15.000
Torsion angles, period  4. refined               10    15.573    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                   574     0.240     0.200
VDW repulsions.others                          2082     0.194     0.200
VDW; torsion: refined_atoms                    1298     0.179     0.200
VDW; torsion.others                             977     0.090     0.200
HBOND: refined_atoms                            232     0.176     0.200
HBOND.others                                      1     0.093     0.200
Metal-ion: refined_atoms                         16     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 44     0.246     0.200
HBOND: symmetry: refined_atoms                   20     0.282     0.200
M. chain bond B values: refined atoms          1270     1.768     2.336
M. chain bond B values: others                 1269     1.767     2.335
M. chain angle B values: refined atoms         1584     2.236     3.504
M. chain angle B values: others                1585     2.236     3.505
S. chain bond B values: refined atoms          1231     2.728     2.560
S. chain bond B values: others                 1231     2.727     2.561
S. chain angle B values: refined atoms         1821     3.764     3.751
S. chain angle B values: others                1821     3.763     3.752
Long range B values: refined atoms             3090     4.986    29.684
Long range B values: others                    3091     4.986    29.693
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0787, B  =   -0.0168
Partial structure    1: scale =     0.4307, B  =   48.5433
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   11. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   11.  v. resln :N:1,6,7,11,12:
:Cycle   11.  and  v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.034    3171  99.97   649.0   670.3  0.16  0.14     172   629.5   637.9  0.20  0.18
 0.101    5428  99.93   463.0   434.9  0.16  0.15     277   465.2   438.3  0.19  0.18
 0.168    6842  99.35   245.4   238.6  0.16  0.14     373   260.1   250.5  0.18  0.17
 0.235    7967  98.77   155.1   147.6  0.17  0.15     415   159.2   150.5  0.20  0.18
 0.302    8876  97.90    85.2    83.8  0.19  0.17     501    85.9    84.5  0.23  0.21
 0.369    9758  97.18    50.4    50.6  0.26  0.25     468    50.3    50.6  0.29  0.27
 0.436    9015  82.99    31.5    33.8  0.39  0.39     451    30.9    33.3  0.39  0.39
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0337   2279   0.922    893   0.847   3172   0.901  0.933  0.9646  0.9719  0.9145  0.9404
  0.1007   4508   0.912    920   0.824   5428   0.897  1.024  0.9612  0.9696  0.9160  0.9495
  0.1676   5958   0.894    884   0.803   6842   0.882  0.998  0.9593  0.9640  0.9182  0.9461
  0.2346   7113   0.880    854   0.785   7967   0.870  1.015  0.9511  0.9588  0.9082  0.9412
  0.3016   8032   0.828    844   0.715   8876   0.817  0.953  0.9192  0.9314  0.8658  0.9145
  0.3686   8935   0.722    823   0.657   9758   0.717  0.832  0.8511  0.8536  0.7905  0.8348
  0.4356   8413   0.431    613   0.418   9026   0.430  0.430  0.5286  0.5534  0.5813  0.6272
 $$
Resolution limits                    =     79.981     1.460
Number of used reflections           =      51069
Percentage observed                  =    95.3840
Percentage of free reflections       =     4.9455
Overall R factor                     =     0.1765
Free R factor                        =     0.2054
Average Fourier shell correlation    =     0.8650
AverageFree Fourier shell correlation=     0.8589
Overall weighted R factor            =     0.1538
Free weighted R factor               =     0.1830
Overall weighted R2 factor           =     0.1426
Free weighted R2 factor              =     0.1892
Average correlation coefficient      =     0.8623
Overall correlation coefficient      =     0.9738
Free correlation coefficient         =     0.9620
Cruickshanks DPI for coordinate error=     0.0708
DPI based on free R factor           =     0.0727
Overall figure of merit              =     0.7603
ML based su of positional parameters =     0.0658
ML based su of thermal parameters    =     1.9157
-----------------------------------------------------------------------------
  Time in seconds: CPU =        73.91
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1766   0.2055   0.775      242146.   12924.3   0.0116  0.846   1.700  1.040   0.084
       1   0.1767   0.2052   0.764      242169.   12926.0   0.0114  0.832   1.689  1.033   0.084
       2   0.1766   0.2052   0.771      242092.   12923.4   0.0116  0.845   1.698  1.039   0.084
       3   0.1765   0.2053   0.766      242159.   12926.2   0.0116  0.845   1.700  1.040   0.084
       4   0.1765   0.2053   0.760      242180.   12927.5   0.0116  0.845   1.700  1.040   0.084
       5   0.1765   0.2053   0.760      242179.   12927.6   0.0116  0.845   1.700  1.040   0.084
       6   0.1765   0.2053   0.760      242182.   12927.7   0.0116  0.845   1.700  1.040   0.084
       7   0.1765   0.2053   0.760      242181.   12927.7   0.0116  0.845   1.700  1.040   0.084
       8   0.1765   0.2053   0.760      242185.   12927.9   0.0116  0.845   1.700  1.040   0.084
       9   0.1765   0.2054   0.760      242187.   12927.9   0.0116  0.845   1.700  1.040   0.084
      10   0.1765   0.2054   0.760      242186.   12927.9   0.0116  0.845   1.700  1.040   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1766   0.1765
             R free    0.2055   0.2054
     Rms BondLength    0.0116   0.0116
      Rms BondAngle    1.6998   1.7005
     Rms ChirVolume    0.0838   0.0837
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     113.2s System:    0.3s Elapsed:     1:54