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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 16:06:13 


 Please reference: Collaborative Computational Project, Number 4. 2011.
 "Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242.
 as well as any specific reference in the program write-up.


 $TEXT:Reference1: $$ Primary reference $$ 
   "Overview of refinement procedures within REFMAC5: utilizing data from different sources"
   O.Kovalevskiy, R.A.Nicholls, F.Long, G.N.Murshudov,(2018) 
   Acta Crystallogr. D74, 492-505

 $$
 $SUMMARY :Reference1:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference1: $$ Primary reference for EM $$ 
   "Current approaches for the fitting and refinement of atomic models into cryo-EM maps using CCP-EM
   R.A. Nicholls, M. Tykac, O.Kovalevskiy, G.N.Murshudov,(2018) 
   Acta Crystallogr. D74, 215-227

 $$
 $SUMMARY :Reference2:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference1: $$ Secondary reference $$ 
   "REFMAC5 for the refinement of macromolecular crystal structures:"
   G.N.Murshudov, P.Skubak, A.A.Lebedev, N.S.Pannu, R.A.Steiner, R.A.Nicholls, M.D.Winn, F.Long and A.A.Vagin,(2011) 
   Acta Crystallogr. D67, 355-367

 $$
 $SUMMARY :Reference3:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference2: $$ Secondary reference $$ 
   "Refinement of Macromolecular Structures by the  Maximum-Likelihood Method:"
   G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997)
   Acta Crystallogr. D53, 240-255
   EU  Validation contract: BIO2CT-92-0524

 $$
 $SUMMARY :Reference4:  $$ Refmac: $$
 :TEXT:Reference2: $$

  Data line--- make     check NONE
  Data line--- refi     type REST reso 79.98 1.60     resi MLKF     meth CGMAT     bref MIXED
  Data line--- scal     type SIMP     LSSC     ANISO     EXPE
  Data line--- solvent YES
  Data line--- bins 7
  Data line--- ncyc 10
  Data line--- monitor MEDIum
  Data line--- free 0
  Data line--- END

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

 LABIN FP=F SIGFP=SIGF FREE=FreeR_flag

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


Input coordinate file.  Logical name - XYZIN actual file name  - TL_step0-01A_R00_1-61A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-60A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - AUTOMATIC_DEFAULT_free_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - TL_step0-01A_R00_1-60A.mtz

Cell from mtz :    92.354    92.354   127.712    90.000    90.000   120.000
Space group from mtz: number -  178; name - P 61 2 2

  Refinement type                        : Restrained

    ****                           Makecif parameters                           ****

Dictionary files for restraints : /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/mon*cif
Parameters for new entry and VDW: /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/ener_lib.cif
    Program will rely on residue and atom names. No checking
    If this option is used then monomers should be checked carefully before using
    Hydrogens will be restored in their riding positions
    Links between monomers will be checked. Only those links present in the coordinate file will be used
    Standard sugar links will be analysed and used
    For new ligands "ideal restraint" values will be taken from the energetic libary ener_lib.cif
    Symmetry related links will be analysed and used
    Cis peptides will be found and used automatically


  Residual                               : Rice Maximum Likelihood for Fs

    ****                    Least-square scaling parameters                     ****

Overall scale
Overall B value
Overall anisotropic B with tr(B) = 0.0
Constant bulk solvent in non protein region
Probe radii for non-ions     1.200
Probe radii for ions         0.800
Shrinkage of the mask  by    0.800


    ****                 Map sharpening parameters and methods                  ****

No map sharpening will be performed

  Method of minimisation                 : Sparse Matrix
  Experimental sigmas used for weighting
  Number of Bins and width:     7       0.0558
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.6000
  Estimated number of reflections :      62794
  Free R exclusion - flag equals:     0
  Auto weighting. An attempt
  Refinement cycles       :    10
  Scaling type                           :
          Wilson scaling type with Guassians

  Estimation of D/Sigma in resolution bins
  using  free set of reflns with experimental sigmas
  using  free set of reflns with experimental sigmas

  Scaling and SigmaA resln:    79.9808  1.6000

  Damping factors:     1.0000  1.0000  1.0000


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


                                              Sigma:
 Bonding distances
          Weight =  1.00

 Bond angles
          Weight =  1.00

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

 Chiral centers
          Weight= 1.00

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

 TORSION ANGLES
          Weight= 1.00

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

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

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

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

 Input file :TL_step0-01A_R00_1-61A.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=   2.348 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=   2.594 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=   2.422 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=   2.333 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=   2.367 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=   1.999 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=   2.033 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=   1.924 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=   2.449 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=   2.595 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=   2.780 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=   2.430 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=   2.402 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=   2.618 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=   2.433 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=   2.630 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=   2.462 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=   2.378 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=   2.298 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=   2.317 ideal_dist=   2.320
            ch:AAA  res: 200  ASP              at:OD1 .->ch:AeA  res: 504  CA               at:CA  .
  --------------------------------
  --- title of input coord file ---

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

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


 loop_
     _atom_type_symbol
     _atom_type_scat_Cromer_Mann_a1
     _atom_type_scat_Cromer_Mann_b1
     _atom_type_scat_Cromer_Mann_a2
     _atom_type_scat_Cromer_Mann_b2
     _atom_type_scat_Cromer_Mann_a3
     _atom_type_scat_Cromer_Mann_b3
     _atom_type_scat_Cromer_Mann_a4
     _atom_type_scat_Cromer_Mann_b4
     _atom_type_scat_Cromer_Mann_c


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


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


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


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

FreeR flag                            0
Number of "free" reflections       2143
Number of   all  reflections      43040
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          43040

   Current auto weighting coefficient =    6.4996157    

 mode : HKRF


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



     CGMAT cycle number =      1

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.56 id.= 100.60 dev= 20.030 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    58   58   80
 Minimum acceptable grid spacing:   132  132  183
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    58   58   80
 Minimum acceptable grid spacing:   132  132  183
 Weight matrix   0.35405821    
 Actual weight    6.4996157      is applied to the X-ray term
Norm of X_ray positional gradient                43.0
Norm of Geom. positional gradient                87.6
Norm of X_ray B-factor gradient                  67.3
Norm of Geom. B-factor gradient                  62.0
Product of X_ray and Geom posit. gradients     -0.285E+08
 Cosine of angle between them                      -0.509
Product of X_ray and Geom B-fact gradients     -0.184E+08
 Cosine of angle between them                      -0.893


Residuals: XRAY=     0.1309E+07 GEOM=     0.1803E+05 TOTAL=     0.1327E+07
 function value    1327229.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.717     1.643
Bond angles  : others                          4936     2.471     1.576
Torsion angles, period  1. refined              316     6.158     5.000
Torsion angles, period  2. refined              132    29.840    23.258
Torsion angles, period  3. refined              350    13.328    15.000
Torsion angles, period  4. refined               10    16.061    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   568     0.242     0.200
VDW repulsions.others                          2085     0.221     0.200
VDW; torsion: refined_atoms                    1304     0.179     0.200
VDW; torsion.others                            1005     0.077     0.200
HBOND: refined_atoms                            241     0.174     0.200
HBOND.others                                      1     0.094     0.200
Metal-ion: refined_atoms                         15     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 44     0.260     0.200
HBOND: symmetry: refined_atoms                   20     0.287     0.200
M. chain bond B values: refined atoms          1270     1.789     2.280
M. chain bond B values: others                 1269     1.788     2.280
M. chain angle B values: refined atoms         1584     2.268     3.420
M. chain angle B values: others                1585     2.268     3.421
S. chain bond B values: refined atoms          1231     2.728     2.505
S. chain bond B values: others                 1231     2.727     2.506
S. chain angle B values: refined atoms         1821     3.779     3.667
S. chain angle B values: others                1821     3.778     3.669
Long range B values: refined atoms             3094     4.979    28.975
Long range B values: others                    3095     4.979    28.985
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0627, B  =   -0.0497
Partial structure    1: scale =     0.4197, B  =   48.5145
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.87 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.028    2446  99.96   649.1   671.3  0.17  0.15     132   650.2   653.7  0.20  0.18
 0.084    4157  99.98   560.4   528.6  0.15  0.14     220   541.6   506.3  0.19  0.17
 0.140    5235  99.67   309.0   300.6  0.16  0.15     281   320.8   313.7  0.19  0.18
 0.195    6114  99.11   208.8   202.5  0.15  0.13     336   216.9   208.9  0.18  0.16
 0.251    6843  98.55   137.4   133.9  0.17  0.15     347   138.1   133.1  0.21  0.19
 0.307    7456  97.86    82.1    83.3  0.20  0.17     417    80.9    82.8  0.24  0.22
 0.363    8067  97.19    53.1    55.3  0.27  0.25     378    53.8    56.0  0.28  0.27
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle    1. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0280   1702   0.911    745   0.840   2447   0.889  0.932  0.9631  0.9689  0.9135  0.9389
  0.0838   3392   0.910    765   0.826   4157   0.894  1.027  0.9605  0.9712  0.9120  0.9514
  0.1396   4492   0.891    743   0.803   5235   0.878  0.988  0.9587  0.9624  0.9175  0.9383
  0.1954   5380   0.901    734   0.804   6114   0.890  1.004  0.9608  0.9678  0.9156  0.9512
  0.2512   6133   0.869    710   0.775   6843   0.859  0.989  0.9445  0.9540  0.8939  0.9357
  0.3070   6762   0.821    694   0.702   7456   0.810  0.921  0.9081  0.9255  0.8471  0.9070
  0.3627   7397   0.734    680   0.666   8077   0.728  0.818  0.8624  0.8605  0.8012  0.8370
 $$
Resolution limits                    =     79.981     1.600
Number of used reflections           =      40329
Percentage observed                  =    98.6059
Percentage of free reflections       =     4.9741
Overall R factor                     =     0.1681
Free R factor                        =     0.1988
Average Fourier shell correlation    =     0.9359
AverageFree Fourier shell correlation=     0.9299
Overall weighted R factor            =     0.1483
Free weighted R factor               =     0.1794
Overall weighted R2 factor           =     0.1385
Free weighted R2 factor              =     0.1893
Average correlation coefficient      =     0.9151
Overall correlation coefficient      =     0.9719
Free correlation coefficient         =     0.9581
Cruickshanks DPI for coordinate error=     0.0855
DPI based on free R factor           =     0.0859
Overall figure of merit              =     0.8363
ML based su of positional parameters =     0.0643
ML based su of thermal parameters    =     1.9096
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    201426.61       18033.650       1327229.1      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.35698706    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318402.8    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0642, B  =    0.0070
Partial structure    1: scale =     0.4274, B  =   49.6493
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1681
Free R factor                        =     0.1986
Average Fourier shell correlation    =     0.9366
AverageFree Fourier shell correlation=     0.9306
Average correlation coefficient      =     0.9154
Overall figure of merit              =     0.8386
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    201231.72       10473.922       1318402.8       1327229.1    


     CGMAT cycle number =      3

 Weight matrix   0.35656720    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318359.9    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0638, B  =   -0.0302
Partial structure    1: scale =     0.4282, B  =   50.0379
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1679
Free R factor                        =     0.1985
Average Fourier shell correlation    =     0.9366
AverageFree Fourier shell correlation=     0.9306
Average correlation coefficient      =     0.9155
Overall figure of merit              =     0.8385
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    201231.69       10431.310       1318359.9       1318402.8    


     CGMAT cycle number =      4

 Weight matrix   0.35638165    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318372.4    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0637, B  =   -0.0258
Partial structure    1: scale =     0.4287, B  =   50.1802
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1679
Free R factor                        =     0.1985
Average Fourier shell correlation    =     0.9366
AverageFree Fourier shell correlation=     0.9306
Average correlation coefficient      =     0.9155
Overall figure of merit              =     0.8385
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    201233.50       10426.041       1318383.5       1318359.9    

 fvalues    201233.50       10426.041       1318350.6       1318366.4    
 fvalues    201233.50       10426.041       1318350.6       1318366.4    


     CGMAT cycle number =      5

 Weight matrix   0.35650048    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318401.3    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0635, B  =   -0.0290
Partial structure    1: scale =     0.4288, B  =   50.2106
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1679
Free R factor                        =     0.1985
Average Fourier shell correlation    =     0.9366
AverageFree Fourier shell correlation=     0.9306
Average correlation coefficient      =     0.9155
Overall figure of merit              =     0.8386
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    201240.75       10420.032       1318383.9       1318366.4    
 fvalues    201240.75       10420.032       1318383.9       1318407.5    


     CGMAT cycle number =      6

 Weight matrix   0.35647094    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318359.5    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0636, B  =   -0.0244
Partial structure    1: scale =     0.4289, B  =   50.2694
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1678
Free R factor                        =     0.1985
Average Fourier shell correlation    =     0.9366
AverageFree Fourier shell correlation=     0.9306
Average correlation coefficient      =     0.9155
Overall figure of merit              =     0.8386
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    201234.83       10410.508       1318359.5       1318407.5    


     CGMAT cycle number =      7

 Weight matrix   0.35607269    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318332.6    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0637, B  =   -0.0179
Partial structure    1: scale =     0.4288, B  =   50.1757
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1678
Free R factor                        =     0.1985
Average Fourier shell correlation    =     0.9366
AverageFree Fourier shell correlation=     0.9306
Average correlation coefficient      =     0.9155
Overall figure of merit              =     0.8385
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    201233.06       10394.973       1318332.6       1318359.5    


     CGMAT cycle number =      8

 Weight matrix   0.35606939    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318402.9    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0637, B  =   -0.0277
Partial structure    1: scale =     0.4288, B  =   50.1919
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1679
Free R factor                        =     0.1986
Average Fourier shell correlation    =     0.9366
AverageFree Fourier shell correlation=     0.9305
Average correlation coefficient      =     0.9155
Overall figure of merit              =     0.8385
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    201246.73       10382.175       1318440.9       1318332.6    

 fvalues    201246.73       10382.175       1318458.9       1318408.5    
 fvalues    201246.73       10382.175       1318458.9       1318408.5    


     CGMAT cycle number =      9

 Weight matrix   0.35554674    
 Actual weight    6.4996157      is applied to the X-ray term


 function value    1318435.1    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0636, B  =   -0.0213
Partial structure    1: scale =     0.4288, B  =   50.2004
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1679
Free R factor                        =     0.1986
Average Fourier shell correlation    =     0.9365
AverageFree Fourier shell correlation=     0.9305
Average correlation coefficient      =     0.9155
Overall figure of merit              =     0.8384
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    201252.84       10376.107       1318455.1       1318408.5    

 fvalues    201252.84       10376.107       1318406.3       1318442.3    
 fvalues    201252.84       10376.107       1318406.3       1318442.3    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.08 id.= 100.60 dev= 20.518 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    58   58   80
 Minimum acceptable grid spacing:   132  132  183
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    58   58   80
 Minimum acceptable grid spacing:   132  132  183
 Weight matrix   0.35609874    
 Actual weight    6.4996157      is applied to the X-ray term
Norm of X_ray positional gradient                42.7
Norm of Geom. positional gradient                42.8
Norm of X_ray B-factor gradient                  63.8
Norm of Geom. B-factor gradient                  63.9
Product of X_ray and Geom posit. gradients     -0.271E+08
 Cosine of angle between them                      -0.999
Product of X_ray and Geom B-fact gradients     -0.199E+08
 Cosine of angle between them                      -0.987


Residuals: XRAY=     0.1308E+07 GEOM=     0.1037E+05 TOTAL=     0.1318E+07
 function value    1318419.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.002     0.017
Bond angles  : refined atoms                   3405     1.719     1.643
Bond angles  : others                          4936     1.588     1.576
Torsion angles, period  1. refined              316     6.159     5.000
Torsion angles, period  2. refined              132    29.804    23.258
Torsion angles, period  3. refined              350    13.340    15.000
Torsion angles, period  4. refined               10    15.894    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   569     0.241     0.200
VDW repulsions.others                          2134     0.187     0.200
VDW; torsion: refined_atoms                    1302     0.179     0.200
VDW; torsion.others                            1051     0.087     0.200
HBOND: refined_atoms                            241     0.174     0.200
HBOND.others                                      1     0.096     0.200
Metal-ion: refined_atoms                         15     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 45     0.241     0.200
HBOND: symmetry: refined_atoms                   20     0.285     0.200
M. chain bond B values: refined atoms          1270     1.788     2.283
M. chain bond B values: others                 1269     1.787     2.283
M. chain angle B values: refined atoms         1584     2.259     3.425
M. chain angle B values: others                1585     2.259     3.425
S. chain bond B values: refined atoms          1231     2.733     2.508
S. chain bond B values: others                 1231     2.733     2.510
S. chain angle B values: refined atoms         1821     3.784     3.673
S. chain angle B values: others                1821     3.782     3.674
Long range B values: refined atoms             3095     5.014    29.022
Long range B values: others                    3096     5.014    29.032
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0636, B  =   -0.0298
Partial structure    1: scale =     0.4288, B  =   50.2191
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   10. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   10.  v. resln :N:1,6,7,11,12:
:Cycle   10.  and  v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.028    2446  99.96   648.5   670.3  0.17  0.15     132   649.7   652.5  0.20  0.18
 0.084    4157  99.98   559.9   528.8  0.15  0.14     220   541.1   507.0  0.18  0.17
 0.140    5235  99.67   308.8   300.4  0.16  0.15     281   320.5   313.8  0.19  0.18
 0.195    6114  99.11   208.6   202.4  0.15  0.13     336   216.7   209.0  0.18  0.16
 0.251    6843  98.55   137.3   133.9  0.17  0.15     347   138.0   133.0  0.21  0.19
 0.307    7456  97.86    82.1    83.1  0.20  0.17     417    80.8    82.7  0.24  0.22
 0.363    8067  97.19    53.0    55.1  0.26  0.25     378    53.8    55.8  0.28  0.27
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle   10. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   10. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0280   1702   0.919    745   0.846   2447   0.897  0.932  0.9644  0.9704  0.9125  0.9382
  0.0838   3392   0.915    765   0.834   4157   0.900  1.027  0.9622  0.9725  0.9126  0.9512
  0.1396   4492   0.891    743   0.803   5235   0.878  0.988  0.9586  0.9625  0.9170  0.9387
  0.1954   5380   0.902    734   0.806   6114   0.890  1.004  0.9613  0.9680  0.9167  0.9515
  0.2512   6133   0.868    710   0.774   6843   0.858  0.989  0.9442  0.9538  0.8934  0.9355
  0.3070   6762   0.820    694   0.700   7456   0.809  0.921  0.9080  0.9250  0.8473  0.9060
  0.3627   7397   0.740    680   0.671   8077   0.735  0.818  0.8643  0.8635  0.8005  0.8397
 $$
Resolution limits                    =     79.981     1.600
Number of used reflections           =      40329
Percentage observed                  =    98.6059
Percentage of free reflections       =     4.9741
Overall R factor                     =     0.1679
Free R factor                        =     0.1986
Average Fourier shell correlation    =     0.9366
AverageFree Fourier shell correlation=     0.9305
Overall weighted R factor            =     0.1484
Free weighted R factor               =     0.1789
Overall weighted R2 factor           =     0.1412
Free weighted R2 factor              =     0.1889
Average correlation coefficient      =     0.9155
Overall correlation coefficient      =     0.9719
Free correlation coefficient         =     0.9581
Cruickshanks DPI for coordinate error=     0.0854
DPI based on free R factor           =     0.0858
Overall figure of merit              =     0.8385
ML based su of positional parameters =     0.0640
ML based su of thermal parameters    =     1.9074
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02
 fvalues    201249.97       10372.200       1318419.8       1318442.3    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.07 id.= 100.60 dev= 20.525 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_1-60A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.719     1.643
Bond angles  : others                          4936     1.588     1.576
Torsion angles, period  1. refined              316     6.158     5.000
Torsion angles, period  2. refined              132    29.804    23.258
Torsion angles, period  3. refined              350    13.340    15.000
Torsion angles, period  4. refined               10    15.890    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   569     0.241     0.200
VDW repulsions.others                          2135     0.187     0.200
VDW; torsion: refined_atoms                    1302     0.179     0.200
VDW; torsion.others                            1052     0.087     0.200
HBOND: refined_atoms                            241     0.174     0.200
HBOND.others                                      1     0.096     0.200
Metal-ion: refined_atoms                         15     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 45     0.242     0.200
HBOND: symmetry: refined_atoms                   20     0.285     0.200
M. chain bond B values: refined atoms          1270     1.788     2.283
M. chain bond B values: others                 1269     1.787     2.283
M. chain angle B values: refined atoms         1584     2.259     3.425
M. chain angle B values: others                1585     2.259     3.425
S. chain bond B values: refined atoms          1231     2.734     2.508
S. chain bond B values: others                 1231     2.733     2.510
S. chain angle B values: refined atoms         1821     3.784     3.672
S. chain angle B values: others                1821     3.783     3.674
Long range B values: refined atoms             3095     5.015    29.022
Long range B values: others                    3096     5.015    29.032
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0636, B  =   -0.0212
Partial structure    1: scale =     0.4288, B  =   50.2069
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   11. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   11.  v. resln :N:1,6,7,11,12:
:Cycle   11.  and  v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.028    2446  99.96   648.5   670.3  0.17  0.15     132   649.7   652.5  0.20  0.18
 0.084    4157  99.98   559.9   528.7  0.15  0.14     220   541.1   507.0  0.18  0.17
 0.140    5235  99.67   308.8   300.4  0.16  0.15     281   320.5   313.7  0.19  0.18
 0.195    6114  99.11   208.6   202.3  0.15  0.13     336   216.7   208.9  0.18  0.16
 0.251    6843  98.55   137.3   133.8  0.17  0.15     347   138.0   132.9  0.21  0.19
 0.307    7456  97.86    82.1    83.1  0.20  0.17     417    80.8    82.6  0.24  0.22
 0.363    8067  97.19    53.0    55.1  0.26  0.25     378    53.8    55.8  0.28  0.27
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle   11. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   11. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0280   1702   0.919    745   0.846   2447   0.897  0.932  0.9644  0.9704  0.9126  0.9382
  0.0838   3392   0.915    765   0.834   4157   0.900  1.027  0.9622  0.9725  0.9126  0.9512
  0.1396   4492   0.891    743   0.803   5235   0.878  0.988  0.9586  0.9625  0.9170  0.9387
  0.1954   5380   0.902    734   0.805   6114   0.890  1.004  0.9612  0.9680  0.9167  0.9515
  0.2512   6133   0.868    710   0.774   6843   0.858  0.989  0.9442  0.9538  0.8934  0.9355
  0.3070   6762   0.820    694   0.700   7456   0.809  0.921  0.9080  0.9249  0.8473  0.9060
  0.3627   7397   0.740    680   0.671   8077   0.734  0.818  0.8642  0.8633  0.8004  0.8397
 $$
Resolution limits                    =     79.981     1.600
Number of used reflections           =      40329
Percentage observed                  =    98.6059
Percentage of free reflections       =     4.9741
Overall R factor                     =     0.1679
Free R factor                        =     0.1986
Average Fourier shell correlation    =     0.9365
AverageFree Fourier shell correlation=     0.9305
Overall weighted R factor            =     0.1484
Free weighted R factor               =     0.1789
Overall weighted R2 factor           =     0.1412
Free weighted R2 factor              =     0.1889
Average correlation coefficient      =     0.9155
Overall correlation coefficient      =     0.9719
Free correlation coefficient         =     0.9581
Cruickshanks DPI for coordinate error=     0.0854
DPI based on free R factor           =     0.0858
Overall figure of merit              =     0.8384
ML based su of positional parameters =     0.0640
ML based su of thermal parameters    =     1.9074
-----------------------------------------------------------------------------
  Time in seconds: CPU =        48.83
             Elapsed =           0.00

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


$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS: vs cycle :N:1,2,3:
:FOM vs cycle :N:1,4:
:-LL vs cycle :N:1,5:
:-LLfree vs cycle :N:1,6:
:Geometry vs cycle:N:1,7,8,9,10,11:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1681   0.1988   0.836      201427.   10856.5   0.0119  0.869   1.717  1.050   0.085
       1   0.1681   0.1986   0.839      201232.   10848.7   0.0118  0.857   1.706  1.042   0.085
       2   0.1679   0.1985   0.839      201232.   10849.1   0.0119  0.867   1.715  1.048   0.085
       3   0.1679   0.1985   0.839      201234.   10849.3   0.0119  0.868   1.718  1.050   0.085
       4   0.1679   0.1985   0.839      201240.   10849.6   0.0119  0.868   1.718  1.051   0.085
       5   0.1678   0.1985   0.839      201235.   10849.4   0.0119  0.868   1.719  1.051   0.085
       6   0.1678   0.1985   0.838      201233.   10849.3   0.0119  0.868   1.719  1.051   0.085
       7   0.1679   0.1986   0.838      201246.   10850.5   0.0119  0.868   1.719  1.051   0.084
       8   0.1679   0.1986   0.838      201252.   10850.7   0.0119  0.868   1.719  1.051   0.084
       9   0.1679   0.1986   0.838      201250.   10850.7   0.0119  0.867   1.719  1.051   0.084
      10   0.1679   0.1986   0.838      201255.   10850.8   0.0119  0.867   1.719  1.051   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1681   0.1679
             R free    0.1988   0.1986
     Rms BondLength    0.0119   0.0119
      Rms BondAngle    1.7167   1.7194
     Rms ChirVolume    0.0847   0.0845
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      87.0s System:    0.4s Elapsed:     1:28