###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 27/ 5/2020 Run time: 03:12:28 


 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 1.34     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_1-35A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-34A.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_1-34A.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       0.0796
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.3400
  Estimated number of reflections :     106646
  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  1.3400

  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_1-35A.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=   2.341 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=   2.602 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=   2.330 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=   2.369 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=   2.029 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=   1.916 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=   2.440 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.594 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.759 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=   2.406 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=   2.612 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=   2.422 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=   2.654 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=   2.346 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=   2.475 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:OG1 .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.372 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.279 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=   2.322 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       3558
Number of   all  reflections      72497
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          72497

   Current auto weighting coefficient =    5.8496737    

 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.=  80.50 id.= 100.60 dev= 20.099 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    69   69   96
 Minimum acceptable grid spacing:   152  152  211
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    69   69   96
 Minimum acceptable grid spacing:   152  152  211
 Weight matrix   0.28206539    
 Actual weight    5.8496737      is applied to the X-ray term
Norm of X_ray positional gradient                40.0
Norm of Geom. positional gradient                86.1
Norm of X_ray B-factor gradient                  60.7
Norm of Geom. B-factor gradient                  56.6
Product of X_ray and Geom posit. gradients     -0.251E+08
 Cosine of angle between them                      -0.491
Product of X_ray and Geom B-fact gradients     -0.157E+08
 Cosine of angle between them                      -0.921


Residuals: XRAY=     0.1559E+07 GEOM=     0.1750E+05 TOTAL=     0.1577E+07
 function value    1576661.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.680     1.643
Bond angles  : others                          4936     2.464     1.576
Torsion angles, period  1. refined              316     6.104     5.000
Torsion angles, period  2. refined              132    29.826    23.258
Torsion angles, period  3. refined              350    13.237    15.000
Torsion angles, period  4. refined               10    15.447    15.000
Chiral centres: refined atoms                   326     0.082     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.013     0.020
VDW repulsions: refined_atoms                   577     0.239     0.200
VDW repulsions.others                          2071     0.221     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                             999     0.076     0.200
HBOND: refined_atoms                            233     0.177     0.200
HBOND.others                                      1     0.123     0.200
Metal-ion: refined_atoms                         16     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 44     0.258     0.200
HBOND: symmetry: refined_atoms                   20     0.283     0.200
M. chain bond B values: refined atoms          1270     1.754     2.356
M. chain bond B values: others                 1269     1.753     2.356
M. chain angle B values: refined atoms         1584     2.217     3.535
M. chain angle B values: others                1585     2.217     3.536
S. chain bond B values: refined atoms          1231     2.686     2.578
S. chain bond B values: others                 1231     2.685     2.579
S. chain angle B values: refined atoms         1821     3.717     3.779
S. chain angle B values: others                1821     3.716     3.781
Long range B values: refined atoms             3094     4.911    29.943
Long range B values: others                    3095     4.911    29.953
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0876, B  =   -0.0752
Partial structure    1: scale =     0.4296, B  =   52.0126
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.040    4055  99.98   640.0   652.1  0.16  0.14     220   627.9   613.7  0.20  0.18
 0.119    6952  99.82   375.8   356.2  0.17  0.16     367   379.1   366.5  0.19  0.18
 0.199    8768  99.06   198.5   190.1  0.16  0.14     466   204.3   194.4  0.18  0.17
 0.279   10192  98.23   105.2   101.4  0.18  0.16     549   105.2   101.2  0.22  0.20
 0.358   11430  97.25    53.9    53.6  0.25  0.23     572    55.1    54.6  0.27  0.25
 0.438   10530  81.54    31.0    33.1  0.38  0.38     529    30.3    32.5  0.39  0.39
 0.517    6252  44.68    22.2    20.0  0.48  0.49     321    21.7    19.5  0.50  0.50
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0399   2986   0.915   1070   0.837   4056   0.894  0.950  0.9622  0.9695  0.9085  0.9372
  0.1195   5872   0.896   1080   0.810   6952   0.882  1.006  0.9586  0.9647  0.9209  0.9447
  0.1990   7736   0.895   1032   0.800   8768   0.884  1.016  0.9581  0.9654  0.9100  0.9487
  0.2785   9196   0.847    996   0.742  10192   0.837  0.985  0.9351  0.9439  0.8977  0.9277
  0.3581  10443   0.751    987   0.679  11430   0.745  0.867  0.8764  0.8761  0.8233  0.8546
  0.4376   9814   0.463    716   0.450  10530   0.462  0.474  0.5861  0.6141  0.5900  0.6433
  0.5172   5911   0.215    345   0.186   6256   0.214  0.298  0.3326  0.3582 -0.1470 -0.0867
 $$
Resolution limits                    =     79.981     1.340
Number of used reflections           =      58182
Percentage observed                  =    84.4279
Percentage of free reflections       =     4.9407
Overall R factor                     =     0.1835
Free R factor                        =     0.2104
Average Fourier shell correlation    =     0.8154
AverageFree Fourier shell correlation=     0.8074
Overall weighted R factor            =     0.1589
Free weighted R factor               =     0.1865
Overall weighted R2 factor           =     0.1495
Free weighted R2 factor              =     0.1900
Average correlation coefficient      =     0.7587
Overall correlation coefficient      =     0.9738
Free correlation coefficient         =     0.9639
Cruickshanks DPI for coordinate error=     0.0648
DPI based on free R factor           =     0.0667
Overall figure of merit              =     0.7004
ML based su of positional parameters =     0.0683
ML based su of thermal parameters    =     1.9605
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    266538.31       17498.973       1576661.1      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.28330919    
 Actual weight    5.8496737      is applied to the X-ray term


 function value    1568857.0    

-------------------------------------------------------------------------------
             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 =     1.0873, B  =   -0.0164
Partial structure    1: scale =     0.4419, B  =   54.3578
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1834
Free R factor                        =     0.2106
Average Fourier shell correlation    =     0.8122
AverageFree Fourier shell correlation=     0.8040
Average correlation coefficient      =     0.7592
Overall figure of merit              =     0.6991
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    266486.25       9999.3535       1568857.0       1576661.1    


     CGMAT cycle number =      3

 Weight matrix   0.28066009    
 Actual weight    5.8496737      is applied to the X-ray term


 function value    1569317.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0867, B  =   -0.0346
Partial structure    1: scale =     0.4419, B  =   54.1721
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1832
Free R factor                        =     0.2107
Average Fourier shell correlation    =     0.8090
AverageFree Fourier shell correlation=     0.8008
Average correlation coefficient      =     0.7591
Overall figure of merit              =     0.6963
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    266589.28       9974.0107       1569634.4       1568857.0    

 fvalues    266589.28       9974.0107       1569658.9       1569434.4    
 fvalues    266589.28       9974.0107       1569658.9       1569434.4    


     CGMAT cycle number =      4

 Weight matrix   0.27947149    
 Actual weight    5.8496737      is applied to the X-ray term


 function value    1569596.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0865, B  =   -0.0402
Partial structure    1: scale =     0.4419, B  =   54.0869
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1832
Free R factor                        =     0.2107
Average Fourier shell correlation    =     0.8071
AverageFree Fourier shell correlation=     0.7989
Average correlation coefficient      =     0.7591
Overall figure of merit              =     0.6941
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02

 fvalues    266524.09       9970.5244       1569049.5       1569434.4    


     CGMAT cycle number =      5

 Weight matrix   0.27647090    
 Actual weight    5.8496737      is applied to the X-ray term


 function value    1569941.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0864, B  =   -0.0258
Partial structure    1: scale =     0.4419, B  =   54.0675
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1832
Free R factor                        =     0.2107
Average Fourier shell correlation    =     0.8044
AverageFree Fourier shell correlation=     0.7961
Average correlation coefficient      =     0.7590
Overall figure of merit              =     0.6907
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    266567.66       9963.9912       1569528.8       1569049.5    

 fvalues    266567.66       9963.9912       1569521.4       1569297.9    
 fvalues    266567.66       9963.9912       1569521.4       1569297.9    


     CGMAT cycle number =      6

 Weight matrix   0.28033149    
 Actual weight    5.8496737      is applied to the X-ray term


 function value    1569556.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0863, B  =   -0.0254
Partial structure    1: scale =     0.4419, B  =   54.0496
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1832
Free R factor                        =     0.2107
Average Fourier shell correlation    =     0.8088
AverageFree Fourier shell correlation=     0.8007
Average correlation coefficient      =     0.7590
Overall figure of merit              =     0.6964
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    266616.78       9961.2656       1569659.0       1569297.9    

 fvalues    266616.78       9961.2656       1569631.3       1569582.4    
 fvalues    266616.78       9961.2656       1569631.3       1569582.4    


     CGMAT cycle number =      7

 Weight matrix   0.27945840    
 Actual weight    5.8496737      is applied to the X-ray term


 function value    1569653.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0863, B  =   -0.0328
Partial structure    1: scale =     0.4419, B  =   54.0370
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1832
Free R factor                        =     0.2107
Average Fourier shell correlation    =     0.8074
AverageFree Fourier shell correlation=     0.7993
Average correlation coefficient      =     0.7590
Overall figure of merit              =     0.6947
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05

 fvalues    266538.91       9959.6006       1569125.3       1569582.4    


     CGMAT cycle number =      8

 Weight matrix   0.27719977    
 Actual weight    5.8496737      is applied to the X-ray term


 function value    1569938.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0863, B  =   -0.0296
Partial structure    1: scale =     0.4419, B  =   54.0543
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1832
Free R factor                        =     0.2107
Average Fourier shell correlation    =     0.8048
AverageFree Fourier shell correlation=     0.7966
Average correlation coefficient      =     0.7590
Overall figure of merit              =     0.6914
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    266561.66       9954.5703       1569501.6       1569125.3    

 fvalues    266561.66       9954.5703       1569516.1       1569253.4    
 fvalues    266561.66       9954.5703       1569516.1       1569253.4    


     CGMAT cycle number =      9

 Weight matrix   0.28067368    
 Actual weight    5.8496737      is applied to the X-ray term


 function value    1569510.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0864, B  =   -0.0298
Partial structure    1: scale =     0.4419, B  =   54.0606
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1832
Free R factor                        =     0.2107
Average Fourier shell correlation    =     0.8088
AverageFree Fourier shell correlation=     0.8008
Average correlation coefficient      =     0.7590
Overall figure of merit              =     0.6965
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    266609.97       9954.2764       1569642.6       1569253.4    

 fvalues    266609.97       9954.2764       1569647.6       1569535.6    
 fvalues    266609.97       9954.2764       1569647.6       1569535.6    


     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.=  80.54 id.= 100.60 dev= 20.052 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    69   69   96
 Minimum acceptable grid spacing:   152  152  211
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    69   69   96
 Minimum acceptable grid spacing:   152  152  211
 Weight matrix   0.27934507    
 Actual weight    5.8496737      is applied to the X-ray term
Norm of X_ray positional gradient                40.0
Norm of Geom. positional gradient                40.1
Norm of X_ray B-factor gradient                  58.1
Norm of Geom. B-factor gradient                  58.7
Product of X_ray and Geom posit. gradients     -0.238E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.167E+08
 Cosine of angle between them                      -0.992


Residuals: XRAY=     0.1560E+07 GEOM=      9954.     TOTAL=     0.1570E+07
 function value    1569643.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.681     1.643
Bond angles  : others                          4936     1.580     1.576
Torsion angles, period  1. refined              316     6.107     5.000
Torsion angles, period  2. refined              132    29.816    23.258
Torsion angles, period  3. refined              350    13.238    15.000
Torsion angles, period  4. refined               10    15.551    15.000
Chiral centres: refined atoms                   326     0.083     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   578     0.239     0.200
VDW repulsions.others                          2098     0.194     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                             976     0.089     0.200
HBOND: refined_atoms                            233     0.177     0.200
HBOND.others                                      1     0.120     0.200
Metal-ion: refined_atoms                         16     0.077     0.200
VDW repulsions: symmetry: refined_atoms          17     0.296     0.200
VDW repulsions: symmetry: others                 43     0.251     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.750     2.354
M. chain bond B values: others                 1269     1.749     2.353
M. chain angle B values: refined atoms         1584     2.217     3.531
M. chain angle B values: others                1585     2.217     3.532
S. chain bond B values: refined atoms          1231     2.688     2.575
S. chain bond B values: others                 1231     2.687     2.576
S. chain angle B values: refined atoms         1821     3.717     3.775
S. chain angle B values: others                1821     3.716     3.776
Long range B values: refined atoms             3095     4.929    29.902
Long range B values: others                    3096     4.929    29.911
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0864, B  =   -0.0299
Partial structure    1: scale =     0.4419, B  =   54.0601
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.040    4055  99.98   640.7   652.5  0.16  0.15     220   628.6   613.0  0.20  0.18
 0.119    6952  99.82   376.3   356.5  0.17  0.16     367   379.5   366.8  0.19  0.18
 0.199    8768  99.06   198.7   190.3  0.16  0.14     466   204.6   194.6  0.18  0.17
 0.279   10192  98.23   105.3   101.5  0.18  0.16     549   105.4   101.4  0.22  0.20
 0.358   11430  97.25    53.9    53.6  0.25  0.23     572    55.2    54.6  0.27  0.25
 0.438   10530  81.54    31.1    33.0  0.38  0.38     529    30.3    32.5  0.39  0.39
 0.517    6252  44.68    22.2    19.9  0.48  0.48     321    21.7    19.5  0.50  0.50
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0399   2986   0.923   1070   0.845   4056   0.902  0.950  0.9635  0.9709  0.9062  0.9369
  0.1195   5872   0.897   1080   0.813   6952   0.884  1.006  0.9591  0.9654  0.9209  0.9450
  0.1990   7736   0.898   1032   0.804   8768   0.887  1.016  0.9588  0.9660  0.9104  0.9492
  0.2785   9196   0.848    996   0.742  10192   0.838  0.985  0.9354  0.9442  0.8980  0.9280
  0.3581  10443   0.746    987   0.673  11430   0.740  0.867  0.8742  0.8738  0.8238  0.8545
  0.4376   9814   0.435    716   0.421  10530   0.434  0.451  0.5522  0.5815  0.5900  0.6443
  0.5172   5911   0.203    345   0.176   6256   0.202  0.282  0.3127  0.3389 -0.1490 -0.0868
 $$
Resolution limits                    =     79.981     1.340
Number of used reflections           =      58182
Percentage observed                  =    84.4279
Percentage of free reflections       =     4.9407
Overall R factor                     =     0.1832
Free R factor                        =     0.2107
Average Fourier shell correlation    =     0.8073
AverageFree Fourier shell correlation=     0.7992
Overall weighted R factor            =     0.1589
Free weighted R factor               =     0.1869
Overall weighted R2 factor           =     0.1533
Free weighted R2 factor              =     0.1911
Average correlation coefficient      =     0.7590
Overall correlation coefficient      =     0.9738
Free correlation coefficient         =     0.9634
Cruickshanks DPI for coordinate error=     0.0647
DPI based on free R factor           =     0.0669
Overall figure of merit              =     0.6946
ML based su of positional parameters =     0.0685
ML based su of thermal parameters    =     1.9809
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02

 fvalues    266537.03       9954.1475       1569108.8       1569535.6    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.54 id.= 100.60 dev= 20.052 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_1-34A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.681     1.643
Bond angles  : others                          4936     1.580     1.576
Torsion angles, period  1. refined              316     6.106     5.000
Torsion angles, period  2. refined              132    29.816    23.258
Torsion angles, period  3. refined              350    13.238    15.000
Torsion angles, period  4. refined               10    15.551    15.000
Chiral centres: refined atoms                   326     0.083     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   578     0.239     0.200
VDW repulsions.others                          2098     0.194     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                             976     0.089     0.200
HBOND: refined_atoms                            233     0.177     0.200
HBOND.others                                      1     0.120     0.200
Metal-ion: refined_atoms                         16     0.077     0.200
VDW repulsions: symmetry: refined_atoms          17     0.296     0.200
VDW repulsions: symmetry: others                 43     0.251     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.750     2.354
M. chain bond B values: others                 1269     1.749     2.353
M. chain angle B values: refined atoms         1584     2.217     3.531
M. chain angle B values: others                1585     2.217     3.532
S. chain bond B values: refined atoms          1231     2.688     2.575
S. chain bond B values: others                 1231     2.687     2.576
S. chain angle B values: refined atoms         1821     3.717     3.775
S. chain angle B values: others                1821     3.716     3.776
Long range B values: refined atoms             3095     4.929    29.902
Long range B values: others                    3096     4.929    29.911
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0864, B  =   -0.0297
Partial structure    1: scale =     0.4419, B  =   54.0571
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.040    4055  99.98   640.7   652.5  0.16  0.15     220   628.5   613.0  0.20  0.18
 0.119    6952  99.82   376.3   356.5  0.17  0.16     367   379.5   366.8  0.19  0.18
 0.199    8768  99.06   198.7   190.3  0.16  0.14     466   204.6   194.6  0.18  0.17
 0.279   10192  98.23   105.3   101.5  0.18  0.16     549   105.4   101.4  0.22  0.20
 0.358   11430  97.25    53.9    53.6  0.25  0.23     572    55.2    54.6  0.27  0.25
 0.438   10530  81.54    31.1    33.0  0.38  0.38     529    30.3    32.5  0.39  0.39
 0.517    6252  44.68    22.2    19.9  0.48  0.48     321    21.7    19.5  0.50  0.50
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0399   2986   0.923   1070   0.845   4056   0.902  0.950  0.9635  0.9709  0.9062  0.9369
  0.1195   5872   0.897   1080   0.813   6952   0.884  1.006  0.9591  0.9654  0.9209  0.9450
  0.1990   7736   0.898   1032   0.804   8768   0.887  1.016  0.9588  0.9660  0.9104  0.9492
  0.2785   9196   0.848    996   0.742  10192   0.838  0.985  0.9354  0.9442  0.8980  0.9280
  0.3581  10443   0.746    987   0.673  11430   0.740  0.867  0.8742  0.8738  0.8238  0.8545
  0.4376   9814   0.418    716   0.406  10530   0.417  0.437  0.5376  0.5678  0.5901  0.6442
  0.5172   5911   0.203    345   0.176   6256   0.202  0.282  0.3126  0.3388 -0.1490 -0.0868
 $$
Resolution limits                    =     79.981     1.340
Number of used reflections           =      58182
Percentage observed                  =    84.4279
Percentage of free reflections       =     4.9407
Overall R factor                     =     0.1832
Free R factor                        =     0.2107
Average Fourier shell correlation    =     0.8049
AverageFree Fourier shell correlation=     0.7967
Overall weighted R factor            =     0.1589
Free weighted R factor               =     0.1869
Overall weighted R2 factor           =     0.1533
Free weighted R2 factor              =     0.1911
Average correlation coefficient      =     0.7590
Overall correlation coefficient      =     0.9738
Free correlation coefficient         =     0.9634
Cruickshanks DPI for coordinate error=     0.0647
DPI based on free R factor           =     0.0669
Overall figure of merit              =     0.6914
ML based su of positional parameters =     0.0685
ML based su of thermal parameters    =     1.9809
-----------------------------------------------------------------------------
  Time in seconds: CPU =        84.54
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1835   0.2104   0.700      266538.   14169.6   0.0113  0.822   1.680  1.027   0.082
       1   0.1834   0.2106   0.699      266486.   14168.2   0.0111  0.809   1.669  1.019   0.083
       2   0.1832   0.2107   0.696      266569.   14172.8   0.0113  0.823   1.680  1.027   0.083
       3   0.1832   0.2107   0.694      266618.   14175.1   0.0113  0.824   1.680  1.027   0.083
       4   0.1832   0.2107   0.691      266678.   14177.5   0.0113  0.824   1.681  1.027   0.083
       5   0.1832   0.2107   0.696      266612.   14174.8   0.0113  0.824   1.681  1.027   0.083
       6   0.1832   0.2107   0.695      266629.   14175.6   0.0113  0.824   1.681  1.027   0.083
       7   0.1832   0.2107   0.691      266679.   14177.8   0.0113  0.824   1.681  1.028   0.083
       8   0.1832   0.2107   0.697      266606.   14174.6   0.0113  0.824   1.681  1.028   0.083
       9   0.1832   0.2107   0.695      266628.   14175.5   0.0113  0.824   1.681  1.028   0.083
      10   0.1832   0.2107   0.691      266675.   14177.6   0.0113  0.824   1.681  1.028   0.083
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1835   0.1832
             R free    0.2104   0.2107
     Rms BondLength    0.0113   0.0113
      Rms BondAngle    1.6796   1.6812
     Rms ChirVolume    0.0824   0.0827
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     122.4s System:    0.5s Elapsed:     2:03