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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 27/ 5/2020 Run time: 00:26:43 


 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 1.39     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_1-40A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-39A.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_1-39A.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       0.0739
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.3900
  Estimated number of reflections :      96363
  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  1.3900

  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_1-40A.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=   2.342 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=   2.411 ideal_dist=   2.320
            ch:AAA  res:  59  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.332 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=   2.003 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=   2.028 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=   2.441 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=   2.593 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=   2.767 ideal_dist=   2.320
            ch:AAA  res: 183  ASN              at:O   .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.427 ideal_dist=   2.320
            ch:AAA  res: 185  ASP              at:OD1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.405 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=   2.651 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=   2.374 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=   2.319 ideal_dist=   2.320
            ch:AAA  res: 200  ASP              at:OD1 .->ch:AeA  res: 504  CA               at:CA  .
  --------------------------------
  --- title of input coord file ---

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

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


 loop_
     _atom_type_symbol
     _atom_type_scat_Cromer_Mann_a1
     _atom_type_scat_Cromer_Mann_b1
     _atom_type_scat_Cromer_Mann_a2
     _atom_type_scat_Cromer_Mann_b2
     _atom_type_scat_Cromer_Mann_a3
     _atom_type_scat_Cromer_Mann_b3
     _atom_type_scat_Cromer_Mann_a4
     _atom_type_scat_Cromer_Mann_b4
     _atom_type_scat_Cromer_Mann_c


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


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


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


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

FreeR flag                            0
Number of "free" reflections       3212
Number of   all  reflections      65098
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          65098

   Current auto weighting coefficient =    5.9746666    

 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.=  80.44 id.= 100.60 dev= 20.153 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                 :    67   67   92
 Minimum acceptable grid spacing:   148  148  204
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    67   67   92
 Minimum acceptable grid spacing:   148  148  204
 Weight matrix   0.29437488    
 Actual weight    5.9746666      is applied to the X-ray term
Norm of X_ray positional gradient                40.6
Norm of Geom. positional gradient                86.6
Norm of X_ray B-factor gradient                  62.0
Norm of Geom. B-factor gradient                  57.1
Product of X_ray and Geom posit. gradients     -0.257E+08
 Cosine of angle between them                      -0.493
Product of X_ray and Geom B-fact gradients     -0.158E+08
 Cosine of angle between them                      -0.903


Residuals: XRAY=     0.1533E+07 GEOM=     0.1762E+05 TOTAL=     0.1550E+07
 function value    1550215.9    

-------------------------------------------------------------------------------
             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     1.693     1.643
Bond angles  : others                          4936     2.465     1.576
Torsion angles, period  1. refined              316     6.111     5.000
Torsion angles, period  2. refined              132    29.838    23.258
Torsion angles, period  3. refined              350    13.260    15.000
Torsion angles, period  4. refined               10    15.588    15.000
Chiral centres: refined atoms                   326     0.083     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   576     0.240     0.200
VDW repulsions.others                          2067     0.222     0.200
VDW; torsion: refined_atoms                    1302     0.179     0.200
VDW; torsion.others                            1000     0.077     0.200
HBOND: refined_atoms                            233     0.177     0.200
HBOND.others                                      1     0.119     0.200
Metal-ion: refined_atoms                         16     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.297     0.200
VDW repulsions: symmetry: others                 48     0.249     0.200
HBOND: symmetry: refined_atoms                   21     0.278     0.200
M. chain bond B values: refined atoms          1270     1.769     2.360
M. chain bond B values: others                 1269     1.768     2.359
M. chain angle B values: refined atoms         1584     2.232     3.540
M. chain angle B values: others                1585     2.232     3.541
S. chain bond B values: refined atoms          1231     2.714     2.581
S. chain bond B values: others                 1231     2.713     2.582
S. chain angle B values: refined atoms         1821     3.740     3.784
S. chain angle B values: others                1821     3.739     3.785
Long range B values: refined atoms             3095     4.964    29.981
Long range B values: others                    3096     4.964    29.991
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0904, B  =   -0.0241
Partial structure    1: scale =     0.4318, B  =   52.4594
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.037    3645  99.97   638.8   656.9  0.16  0.15     198   620.9   616.8  0.20  0.18
 0.111    6264  99.85   412.8   389.6  0.17  0.15     325   420.2   399.6  0.19  0.18
 0.185    7881  99.25   215.3   207.7  0.16  0.14     436   222.7   213.8  0.19  0.17
 0.259    9187  98.43   125.0   119.2  0.18  0.16     463   124.7   117.7  0.21  0.19
 0.333   10262  97.55    65.1    63.9  0.22  0.20     547    68.3    67.5  0.24  0.22
 0.407   10829  93.26    38.3    39.2  0.32  0.32     525    37.4    38.7  0.36  0.35
 0.481    7447  59.47    21.8    24.7  0.47  0.47     398    21.7    24.6  0.46  0.47
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0371   2659   0.913    987   0.836   3646   0.892  0.940  0.9613  0.9688  0.9108  0.9367
  0.1110   5251   0.903   1013   0.817   6264   0.889  1.013  0.9607  0.9670  0.9197  0.9477
  0.1849   6915   0.895    966   0.798   7881   0.883  1.009  0.9573  0.9641  0.9137  0.9464
  0.2589   8252   0.862    935   0.762   9187   0.851  1.006  0.9411  0.9516  0.8964  0.9366
  0.3328   9344   0.797    918   0.705  10262   0.789  0.923  0.9065  0.9069  0.8597  0.8848
  0.4067  10000   0.594    829   0.563  10829   0.592  0.661  0.7249  0.7496  0.6409  0.7388
  0.4806   7017   0.243    443   0.237   7460   0.243  0.219  0.3982  0.4125  0.3960  0.4296
 $$
Resolution limits                    =     79.981     1.390
Number of used reflections           =      55528
Percentage observed                  =    89.7430
Percentage of free reflections       =     4.9504
Overall R factor                     =     0.1812
Free R factor                        =     0.2085
Average Fourier shell correlation    =     0.8362
AverageFree Fourier shell correlation=     0.8266
Overall weighted R factor            =     0.1579
Free weighted R factor               =     0.1857
Overall weighted R2 factor           =     0.1498
Free weighted R2 factor              =     0.1901
Average correlation coefficient      =     0.8231
Overall correlation coefficient      =     0.9735
Free correlation coefficient         =     0.9632
Cruickshanks DPI for coordinate error=     0.0670
DPI based on free R factor           =     0.0688
Overall figure of merit              =     0.7188
ML based su of positional parameters =     0.0676
ML based su of thermal parameters    =     1.9543
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    256516.23       17616.918       1550215.9      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.29286218    
 Actual weight    5.9746666      is applied to the X-ray term


 function value    1543056.8    

-------------------------------------------------------------------------------
             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 =     1.0896, B  =   -0.0255
Partial structure    1: scale =     0.4418, B  =   54.6137
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                     =     0.1812
Free R factor                        =     0.2087
Average Fourier shell correlation    =     0.8337
AverageFree Fourier shell correlation=     0.8242
Average correlation coefficient      =     0.8234
Overall figure of merit              =     0.7136
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    256581.20       10069.648       1543056.8       1550215.9    


     CGMAT cycle number =      3

 Weight matrix   0.28877980    
 Actual weight    5.9746666      is applied to the X-ray term


 function value    1543597.9    

-------------------------------------------------------------------------------
             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 =     1.0893, B  =   -0.0311
Partial structure    1: scale =     0.4421, B  =   54.3480
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                     =     0.1810
Free R factor                        =     0.2088
Average Fourier shell correlation    =     0.8298
AverageFree Fourier shell correlation=     0.8202
Average correlation coefficient      =     0.8233
Overall figure of merit              =     0.7086
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    256588.08       10045.018       1543506.3       1543056.8    

 fvalues    256588.08       10045.018       1543513.8       1543073.3    
 fvalues    256588.08       10045.018       1543513.8       1543073.3    


     CGMAT cycle number =      4

 Weight matrix   0.29043934    
 Actual weight    5.9746666      is applied to the X-ray term


 function value    1543541.1    

-------------------------------------------------------------------------------
             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 =     1.0890, B  =   -0.0312
Partial structure    1: scale =     0.4422, B  =   54.2789
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                     =     0.1810
Free R factor                        =     0.2088
Average Fourier shell correlation    =     0.8333
AverageFree Fourier shell correlation=     0.8239
Average correlation coefficient      =     0.8233
Overall figure of merit              =     0.7112
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    256604.98       10040.787       1543468.8       1543073.3    

 fvalues    256604.98       10040.787       1543539.8       1543170.0    
 fvalues    256604.98       10040.787       1543539.8       1543170.0    


     CGMAT cycle number =      5

 Weight matrix   0.29131883    
 Actual weight    5.9746666      is applied to the X-ray term


 function value    1543515.0    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0889, B  =   -0.0337
Partial structure    1: scale =     0.4422, B  =   54.2506
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                     =     0.1810
Free R factor                        =     0.2088
Average Fourier shell correlation    =     0.8348
AverageFree Fourier shell correlation=     0.8255
Average correlation coefficient      =     0.8233
Overall figure of merit              =     0.7122
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03

 fvalues    256603.05       10038.623       1543156.3       1543170.0    


     CGMAT cycle number =      6

 Weight matrix   0.28964126    
 Actual weight    5.9746666      is applied to the X-ray term


 function value    1543608.8    

-------------------------------------------------------------------------------
             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 =     1.0889, B  =   -0.0312
Partial structure    1: scale =     0.4422, B  =   54.2177
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                     =     0.1810
Free R factor                        =     0.2088
Average Fourier shell correlation    =     0.8318
AverageFree Fourier shell correlation=     0.8223
Average correlation coefficient      =     0.8233
Overall figure of merit              =     0.7103
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    256612.34       10034.600       1543511.0       1543156.3    

 fvalues    256612.34       10034.600       1543543.1       1543207.9    
 fvalues    256612.34       10034.600       1543543.1       1543207.9    


     CGMAT cycle number =      7

 Weight matrix   0.29078695    
 Actual weight    5.9746666      is applied to the X-ray term


 function value    1543544.4    

-------------------------------------------------------------------------------
             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 =     1.0890, B  =   -0.0366
Partial structure    1: scale =     0.4422, B  =   54.2019
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                     =     0.1810
Free R factor                        =     0.2088
Average Fourier shell correlation    =     0.8332
AverageFree Fourier shell correlation=     0.8237
Average correlation coefficient      =     0.8233
Overall figure of merit              =     0.7112
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05

 fvalues    256598.69       10032.919       1543124.5       1543207.9    


     CGMAT cycle number =      8

 Weight matrix   0.29081979    
 Actual weight    5.9746666      is applied to the X-ray term


 function value    1543512.9    

-------------------------------------------------------------------------------
             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 =     1.0890, B  =   -0.0363
Partial structure    1: scale =     0.4422, B  =   54.1714
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                     =     0.1810
Free R factor                        =     0.2088
Average Fourier shell correlation    =     0.8334
AverageFree Fourier shell correlation=     0.8240
Average correlation coefficient      =     0.8233
Overall figure of merit              =     0.7114
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    256602.97       10027.574       1543468.5       1543124.5    

 fvalues    256602.97       10027.574       1543488.3       1543144.8    
 fvalues    256602.97       10027.574       1543488.3       1543144.8    


     CGMAT cycle number =      9

 Weight matrix   0.29138213    
 Actual weight    5.9746666      is applied to the X-ray term


 function value    1543492.3    

-------------------------------------------------------------------------------
             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 =     1.0890, B  =   -0.0337
Partial structure    1: scale =     0.4422, B  =   54.1499
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                     =     0.1810
Free R factor                        =     0.2088
Average Fourier shell correlation    =     0.8348
AverageFree Fourier shell correlation=     0.8255
Average correlation coefficient      =     0.8233
Overall figure of merit              =     0.7122
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02

 fvalues    256596.91       10027.428       1543108.4       1543144.8    


     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.=  80.37 id.= 100.60 dev= 20.224 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                 :    67   67   92
 Minimum acceptable grid spacing:   148  148  204
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    67   67   92
 Minimum acceptable grid spacing:   148  148  204
 Weight matrix   0.28922105    
 Actual weight    5.9746666      is applied to the X-ray term
Norm of X_ray positional gradient                40.6
Norm of Geom. positional gradient                40.6
Norm of X_ray B-factor gradient                  58.4
Norm of Geom. B-factor gradient                  58.8
Product of X_ray and Geom posit. gradients     -0.245E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.168E+08
 Cosine of angle between them                      -0.988


Residuals: XRAY=     0.1534E+07 GEOM=     0.1003E+05 TOTAL=     0.1544E+07
 function value    1543573.0    

-------------------------------------------------------------------------------
             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     1.689     1.643
Bond angles  : others                          4936     1.582     1.576
Torsion angles, period  1. refined              316     6.114     5.000
Torsion angles, period  2. refined              132    29.813    23.258
Torsion angles, period  3. refined              350    13.272    15.000
Torsion angles, period  4. refined               10    15.621    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                   577     0.239     0.200
VDW repulsions.others                          2099     0.195     0.200
VDW; torsion: refined_atoms                    1302     0.179     0.200
VDW; torsion.others                             975     0.089     0.200
HBOND: refined_atoms                            234     0.177     0.200
HBOND.others                                      1     0.117     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                 44     0.249     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.765     2.361
M. chain bond B values: others                 1269     1.764     2.361
M. chain angle B values: refined atoms         1584     2.228     3.543
M. chain angle B values: others                1585     2.228     3.543
S. chain bond B values: refined atoms          1231     2.708     2.583
S. chain bond B values: others                 1231     2.707     2.585
S. chain angle B values: refined atoms         1821     3.737     3.787
S. chain angle B values: others                1821     3.736     3.789
Long range B values: refined atoms             3097     4.957    30.022
Long range B values: others                    3098     4.957    30.032
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0890, B  =   -0.0320
Partial structure    1: scale =     0.4422, B  =   54.1421
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.037    3645  99.97   639.7   657.3  0.16  0.15     198   621.8   616.1  0.20  0.18
 0.111    6264  99.85   413.4   390.0  0.16  0.15     325   420.7   399.8  0.19  0.18
 0.185    7881  99.25   215.6   207.9  0.16  0.14     436   223.0   214.0  0.19  0.17
 0.259    9187  98.43   125.2   119.3  0.18  0.16     463   124.8   117.8  0.21  0.19
 0.333   10262  97.55    65.2    63.9  0.22  0.20     547    68.4    67.6  0.23  0.22
 0.407   10829  93.26    38.4    39.2  0.32  0.32     525    37.4    38.6  0.36  0.35
 0.481    7447  59.47    21.8    24.6  0.46  0.47     398    21.8    24.6  0.46  0.47
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0371   2659   0.922    987   0.844   3646   0.901  0.940  0.9628  0.9703  0.9087  0.9362
  0.1110   5251   0.905   1013   0.821   6264   0.892  1.013  0.9614  0.9679  0.9196  0.9479
  0.1849   6915   0.896    966   0.801   7881   0.885  1.009  0.9576  0.9643  0.9137  0.9463
  0.2589   8252   0.863    935   0.764   9187   0.853  1.006  0.9419  0.9523  0.8969  0.9367
  0.3328   9344   0.792    918   0.699  10262   0.784  0.923  0.9053  0.9053  0.8602  0.8850
  0.4067  10000   0.546    829   0.520  10829   0.544  0.628  0.7001  0.7266  0.6408  0.7409
  0.4806   7017   0.242    443   0.235   7460   0.241  0.218  0.3918  0.4067  0.3985  0.4278
 $$
Resolution limits                    =     79.981     1.390
Number of used reflections           =      55528
Percentage observed                  =    89.7430
Percentage of free reflections       =     4.9504
Overall R factor                     =     0.1810
Free R factor                        =     0.2088
Average Fourier shell correlation    =     0.8310
AverageFree Fourier shell correlation=     0.8214
Overall weighted R factor            =     0.1580
Free weighted R factor               =     0.1861
Overall weighted R2 factor           =     0.1534
Free weighted R2 factor              =     0.1912
Average correlation coefficient      =     0.8233
Overall correlation coefficient      =     0.9735
Free correlation coefficient         =     0.9628
Cruickshanks DPI for coordinate error=     0.0669
DPI based on free R factor           =     0.0689
Overall figure of merit              =     0.7098
ML based su of positional parameters =     0.0681
ML based su of thermal parameters    =     1.9852
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02

 fvalues    256595.50       10026.938       1543099.5       1543108.4    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.37 id.= 100.60 dev= 20.223 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_1-39A.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     1.689     1.643
Bond angles  : others                          4936     1.582     1.576
Torsion angles, period  1. refined              316     6.114     5.000
Torsion angles, period  2. refined              132    29.813    23.258
Torsion angles, period  3. refined              350    13.272    15.000
Torsion angles, period  4. refined               10    15.622    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                   577     0.239     0.200
VDW repulsions.others                          2099     0.195     0.200
VDW; torsion: refined_atoms                    1302     0.179     0.200
VDW; torsion.others                             975     0.089     0.200
HBOND: refined_atoms                            234     0.177     0.200
HBOND.others                                      1     0.117     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                 44     0.249     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.765     2.361
M. chain bond B values: others                 1269     1.764     2.361
M. chain angle B values: refined atoms         1584     2.228     3.543
M. chain angle B values: others                1585     2.228     3.543
S. chain bond B values: refined atoms          1231     2.708     2.583
S. chain bond B values: others                 1231     2.707     2.585
S. chain angle B values: refined atoms         1821     3.737     3.787
S. chain angle B values: others                1821     3.736     3.789
Long range B values: refined atoms             3097     4.957    30.022
Long range B values: others                    3098     4.957    30.032
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0890, B  =   -0.0362
Partial structure    1: scale =     0.4422, B  =   54.1402
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.037    3645  99.97   639.7   657.4  0.16  0.15     198   621.7   616.2  0.20  0.18
 0.111    6264  99.85   413.4   390.0  0.16  0.15     325   420.7   399.8  0.19  0.18
 0.185    7881  99.25   215.6   207.9  0.16  0.14     436   223.0   214.1  0.19  0.17
 0.259    9187  98.43   125.2   119.4  0.18  0.16     463   124.8   117.8  0.21  0.19
 0.333   10262  97.55    65.2    63.9  0.22  0.20     547    68.4    67.6  0.23  0.22
 0.407   10829  93.26    38.4    39.2  0.32  0.32     525    37.4    38.6  0.36  0.35
 0.481    7447  59.47    21.8    24.6  0.46  0.47     398    21.8    24.6  0.46  0.47
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0371   2659   0.922    987   0.844   3646   0.901  0.940  0.9628  0.9703  0.9087  0.9362
  0.1110   5251   0.905   1013   0.821   6264   0.892  1.013  0.9615  0.9679  0.9196  0.9479
  0.1849   6915   0.896    966   0.801   7881   0.885  1.009  0.9576  0.9643  0.9137  0.9463
  0.2589   8252   0.863    935   0.764   9187   0.853  1.006  0.9419  0.9523  0.8969  0.9367
  0.3328   9344   0.793    918   0.699  10262   0.784  0.923  0.9053  0.9053  0.8602  0.8850
  0.4067  10000   0.546    829   0.521  10829   0.545  0.628  0.7004  0.7269  0.6407  0.7408
  0.4806   7017   0.252    443   0.246   7460   0.252  0.228  0.4106  0.4247  0.3984  0.4278
 $$
Resolution limits                    =     79.981     1.390
Number of used reflections           =      55528
Percentage observed                  =    89.7430
Percentage of free reflections       =     4.9504
Overall R factor                     =     0.1810
Free R factor                        =     0.2088
Average Fourier shell correlation    =     0.8334
AverageFree Fourier shell correlation=     0.8240
Overall weighted R factor            =     0.1579
Free weighted R factor               =     0.1861
Overall weighted R2 factor           =     0.1533
Free weighted R2 factor              =     0.1912
Average correlation coefficient      =     0.8233
Overall correlation coefficient      =     0.9735
Free correlation coefficient         =     0.9628
Cruickshanks DPI for coordinate error=     0.0669
DPI based on free R factor           =     0.0689
Overall figure of merit              =     0.7114
ML based su of positional parameters =     0.0681
ML based su of thermal parameters    =     1.9852
-----------------------------------------------------------------------------
  Time in seconds: CPU =        82.53
             Elapsed =           0.00

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


$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS: vs cycle :N:1,2,3:
:FOM vs cycle :N:1,4:
:-LL vs cycle :N:1,5:
:-LLfree vs cycle :N:1,6:
:Geometry vs cycle:N:1,7,8,9,10,11:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1812   0.2085   0.719      256516.   13673.4   0.0114  0.832   1.693  1.035   0.083
       1   0.1812   0.2087   0.714      256581.   13678.5   0.0112  0.818   1.678  1.026   0.083
       2   0.1810   0.2088   0.709      256676.   13683.7   0.0114  0.833   1.688  1.032   0.083
       3   0.1810   0.2088   0.711      256667.   13683.5   0.0114  0.833   1.688  1.032   0.083
       4   0.1810   0.2088   0.712      256663.   13683.3   0.0114  0.833   1.689  1.032   0.083
       5   0.1810   0.2088   0.710      256679.   13684.2   0.0114  0.833   1.689  1.033   0.083
       6   0.1810   0.2088   0.711      256669.   13683.8   0.0114  0.833   1.689  1.033   0.083
       7   0.1810   0.2088   0.711      256665.   13683.6   0.0114  0.833   1.689  1.033   0.083
       8   0.1810   0.2088   0.712      256661.   13683.4   0.0114  0.833   1.689  1.033   0.083
       9   0.1810   0.2088   0.710      256675.   13684.0   0.0114  0.833   1.689  1.033   0.083
      10   0.1810   0.2088   0.711      256664.   13683.6   0.0114  0.833   1.689  1.033   0.083
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1812   0.1810
             R free    0.2085   0.2088
     Rms BondLength    0.0114   0.0114
      Rms BondAngle    1.6930   1.6890
     Rms ChirVolume    0.0828   0.0832
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     121.2s System:    0.4s Elapsed:     2:02