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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: 00:58:36 


 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 1.38     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_1-39A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-38A.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_1-38A.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       0.0750
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.3800
  Estimated number of reflections :      97411
  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  1.3800

  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_1-39A.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=   2.345 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=   2.597 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD2 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.413 ideal_dist=   2.320
            ch:AAA  res:  59  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.334 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=   2.371 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=   2.004 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=   1.914 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=   2.442 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.594 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.765 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=   2.403 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=   2.424 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=   2.655 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=   2.345 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=   2.471 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=   2.375 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=   2.318 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       3269
Number of   all  reflections      66482
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          66482

   Current auto weighting coefficient =    5.9496479    

 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.=  80.36 id.= 100.60 dev= 20.232 sig.=  1.500

    ****                              VDW outliers                              ****

VDW deviations from the ideal >10.000Sigma or dist <  1.000 will be monitored

A      5 SER H   . - A   1101 DMS H21 . mod.= 0.999 id.= 2.400 dev= -1.40 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    67   67   93
 Minimum acceptable grid spacing:   149  149  205
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    67   67   93
 Minimum acceptable grid spacing:   149  149  205
 Weight matrix   0.29761630    
 Actual weight    5.9496479      is applied to the X-ray term
Norm of X_ray positional gradient                40.4
Norm of Geom. positional gradient                86.6
Norm of X_ray B-factor gradient                  60.9
Norm of Geom. B-factor gradient                  56.9
Product of X_ray and Geom posit. gradients     -0.258E+08
 Cosine of angle between them                      -0.496
Product of X_ray and Geom B-fact gradients     -0.159E+08
 Cosine of angle between them                      -0.929


Residuals: XRAY=     0.1539E+07 GEOM=     0.1759E+05 TOTAL=     0.1556E+07
 function value    1556131.6    

-------------------------------------------------------------------------------
             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     1.689     1.643
Bond angles  : others                          4936     2.465     1.576
Torsion angles, period  1. refined              316     6.115     5.000
Torsion angles, period  2. refined              132    29.812    23.258
Torsion angles, period  3. refined              350    13.271    15.000
Torsion angles, period  4. refined               10    15.637    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                   578     0.239     0.200
VDW repulsions.others                          2076     0.221     0.200
VDW; torsion: refined_atoms                    1302     0.179     0.200
VDW; torsion.others                            1003     0.077     0.200
HBOND: refined_atoms                            233     0.177     0.200
HBOND.others                                      1     0.121     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                 48     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     4.954    30.022
Long range B values: others                    3098     4.954    30.032
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0898, B  =   -0.0562
Partial structure    1: scale =     0.4318, B  =   52.5021
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.038    3727  99.97   639.8   656.5  0.16  0.15     203   624.1   618.8  0.19  0.18
 0.113    6388  99.85   405.0   382.4  0.17  0.15     330   410.3   390.4  0.19  0.18
 0.188    8043  99.21   212.1   204.1  0.16  0.14     445   220.4   210.9  0.18  0.17
 0.263    9395  98.42   120.9   115.5  0.18  0.16     479   119.1   112.6  0.22  0.20
 0.338   10485  97.47    62.8    61.8  0.22  0.20     546    66.5    65.8  0.24  0.22
 0.413   10831  91.64    36.8    37.9  0.33  0.33     543    35.9    37.5  0.36  0.36
 0.488    7219  56.31    21.2    23.6  0.47  0.47     370    21.0    23.4  0.46  0.47
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0377   2725   0.915   1003   0.839   3728   0.895  0.942  0.9622  0.9693  0.9104  0.9368
  0.1126   5363   0.897   1025   0.807   6388   0.883  1.012  0.9586  0.9659  0.9188  0.9472
  0.1876   7067   0.896    976   0.801   8043   0.884  1.012  0.9583  0.9645  0.9119  0.9466
  0.2626   8441   0.859    954   0.755   9395   0.848  1.002  0.9392  0.9503  0.8980  0.9356
  0.3376   9559   0.792    926   0.709  10485   0.785  0.914  0.9041  0.9027  0.8564  0.8794
  0.4126  10016   0.577    815   0.546  10831   0.575  0.635  0.7071  0.7282  0.6419  0.7226
  0.4876   6813   0.310    422   0.308   7235   0.309  0.262  0.4540  0.4577  0.3408  0.3587
 $$
Resolution limits                    =     79.981     1.380
Number of used reflections           =      56105
Percentage observed                  =    88.7803
Percentage of free reflections       =     4.9422
Overall R factor                     =     0.1815
Free R factor                        =     0.2087
Average Fourier shell correlation    =     0.8401
AverageFree Fourier shell correlation=     0.8344
Overall weighted R factor            =     0.1581
Free weighted R factor               =     0.1859
Overall weighted R2 factor           =     0.1500
Free weighted R2 factor              =     0.1903
Average correlation coefficient      =     0.8127
Overall correlation coefficient      =     0.9736
Free correlation coefficient         =     0.9633
Cruickshanks DPI for coordinate error=     0.0664
DPI based on free R factor           =     0.0683
Overall figure of merit              =     0.7263
ML based su of positional parameters =     0.0671
ML based su of thermal parameters    =     1.9278
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    258592.91       17594.898       1556131.6      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.29403761    
 Actual weight    5.9496479      is applied to the X-ray term


 function value    1549054.0    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0895, B  =   -0.0068
Partial structure    1: scale =     0.4418, B  =   54.3160
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                     =     0.1816
Free R factor                        =     0.2088
Average Fourier shell correlation    =     0.8366
AverageFree Fourier shell correlation=     0.8309
Average correlation coefficient      =     0.8131
Overall figure of merit              =     0.7164
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    258669.22       10063.233       1549054.0       1556131.6    


     CGMAT cycle number =      3

 Weight matrix   0.29806146    
 Actual weight    5.9496479      is applied to the X-ray term


 function value    1548506.4    

-------------------------------------------------------------------------------
             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 =     1.0892, B  =   -0.0283
Partial structure    1: scale =     0.4420, B  =   54.1505
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                     =     0.1814
Free R factor                        =     0.2088
Average Fourier shell correlation    =     0.8403
AverageFree Fourier shell correlation=     0.8347
Average correlation coefficient      =     0.8130
Overall figure of merit              =     0.7228
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    258581.84       10035.561       1548506.4       1549054.0    


     CGMAT cycle number =      4

 Weight matrix   0.29184821    
 Actual weight    5.9496479      is applied to the X-ray term


 function value    1549061.4    

-------------------------------------------------------------------------------
             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 =     1.0891, B  =   -0.0254
Partial structure    1: scale =     0.4421, B  =   54.0260
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                     =     0.1814
Free R factor                        =     0.2089
Average Fourier shell correlation    =     0.8363
AverageFree Fourier shell correlation=     0.8307
Average correlation coefficient      =     0.8130
Overall figure of merit              =     0.7142
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    258601.66       10022.923       1548838.4       1548506.4    

 fvalues    258601.66       10022.923       1548856.5       1548611.6    
 fvalues    258601.66       10022.923       1548856.5       1548611.6    


     CGMAT cycle number =      5

 Weight matrix   0.29571509    
 Actual weight    5.9496479      is applied to the X-ray term


 function value    1548865.6    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0891, B  =   -0.0216
Partial structure    1: scale =     0.4421, B  =   53.9560
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                     =     0.1814
Free R factor                        =     0.2089
Average Fourier shell correlation    =     0.8390
AverageFree Fourier shell correlation=     0.8334
Average correlation coefficient      =     0.8130
Overall figure of merit              =     0.7207
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    258607.48       10018.591       1549023.5       1548611.6    

 fvalues    258607.48       10018.591       1549089.0       1548642.1    
 fvalues    258607.48       10018.591       1549089.0       1548642.1    


     CGMAT cycle number =      6

 Weight matrix   0.29189625    
 Actual weight    5.9496479      is applied to the X-ray term


 function value    1549085.4    

-------------------------------------------------------------------------------
             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 =     1.0891, B  =   -0.0291
Partial structure    1: scale =     0.4421, B  =   53.9459
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                     =     0.1814
Free R factor                        =     0.2089
Average Fourier shell correlation    =     0.8362
AverageFree Fourier shell correlation=     0.8306
Average correlation coefficient      =     0.8130
Overall figure of merit              =     0.7138
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    258625.06       10016.237       1549135.0       1548642.1    

 fvalues    258625.06       10016.237       1549107.0       1548744.3    
 fvalues    258625.06       10016.237       1549107.0       1548744.3    


     CGMAT cycle number =      7

 Weight matrix   0.29186341    
 Actual weight    5.9496479      is applied to the X-ray term


 function value    1549092.0    

-------------------------------------------------------------------------------
             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 =     1.0891, B  =   -0.0273
Partial structure    1: scale =     0.4421, B  =   53.9427
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                     =     0.1814
Free R factor                        =     0.2089
Average Fourier shell correlation    =     0.8363
AverageFree Fourier shell correlation=     0.8307
Average correlation coefficient      =     0.8130
Overall figure of merit              =     0.7139
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05

 fvalues    258624.75       10014.940       1548741.3       1548744.3    


     CGMAT cycle number =      8

 Weight matrix   0.29162621    
 Actual weight    5.9496479      is applied to the X-ray term


 function value    1549098.3    

-------------------------------------------------------------------------------
             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 =     1.0891, B  =   -0.0255
Partial structure    1: scale =     0.4421, B  =   53.9374
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                     =     0.1814
Free R factor                        =     0.2089
Average Fourier shell correlation    =     0.8361
AverageFree Fourier shell correlation=     0.8305
Average correlation coefficient      =     0.8130
Overall figure of merit              =     0.7137
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    258628.66       10010.067       1549036.6       1548741.3    

 fvalues    258628.66       10010.067       1549097.9       1548759.6    
 fvalues    258628.66       10010.067       1549097.9       1548759.6    


     CGMAT cycle number =      9

 Weight matrix   0.29179999    
 Actual weight    5.9496479      is applied to the X-ray term


 function value    1549099.3    

-------------------------------------------------------------------------------
             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 =     1.0891, B  =   -0.0264
Partial structure    1: scale =     0.4421, B  =   53.9352
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                     =     0.1814
Free R factor                        =     0.2089
Average Fourier shell correlation    =     0.8362
AverageFree Fourier shell correlation=     0.8307
Average correlation coefficient      =     0.8130
Overall figure of merit              =     0.7139
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02

 fvalues    258628.36       10009.852       1548757.5       1548759.6    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.41 id.= 100.60 dev= 20.182 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   93
 Minimum acceptable grid spacing:   149  149  205
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    67   67   93
 Minimum acceptable grid spacing:   149  149  205
 Weight matrix   0.29139277    
 Actual weight    5.9496479      is applied to the X-ray term
Norm of X_ray positional gradient                40.4
Norm of Geom. positional gradient                40.5
Norm of X_ray B-factor gradient                  58.4
Norm of Geom. B-factor gradient                  58.9
Product of X_ray and Geom posit. gradients     -0.243E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.170E+08
 Cosine of angle between them                      -0.996


Residuals: XRAY=     0.1539E+07 GEOM=     0.1001E+05 TOTAL=     0.1549E+07
 function value    1549118.3    

-------------------------------------------------------------------------------
             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
Bond angles  : refined atoms                   3405     1.690     1.643
Bond angles  : others                          4936     1.580     1.576
Torsion angles, period  1. refined              316     6.112     5.000
Torsion angles, period  2. refined              132    29.844    23.258
Torsion angles, period  3. refined              350    13.253    15.000
Torsion angles, period  4. refined               10    15.635    15.000
Chiral centres: refined atoms                   326     0.083     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   578     0.239     0.200
VDW repulsions.others                          2099     0.194     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                             973     0.090     0.200
HBOND: refined_atoms                            234     0.177     0.200
HBOND.others                                      1     0.114     0.200
Metal-ion: refined_atoms                         16     0.077     0.200
VDW repulsions: symmetry: refined_atoms          17     0.297     0.200
VDW repulsions: symmetry: others                 45     0.244     0.200
HBOND: symmetry: refined_atoms                   21     0.277     0.200
M. chain bond B values: refined atoms          1270     1.764     2.361
M. chain bond B values: others                 1269     1.763     2.360
M. chain angle B values: refined atoms         1584     2.228     3.542
M. chain angle B values: others                1585     2.228     3.542
S. chain bond B values: refined atoms          1231     2.711     2.582
S. chain bond B values: others                 1231     2.710     2.583
S. chain angle B values: refined atoms         1821     3.734     3.786
S. chain angle B values: others                1821     3.733     3.787
Long range B values: refined atoms             3096     4.963    30.006
Long range B values: others                    3097     4.963    30.015
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0891, B  =   -0.0218
Partial structure    1: scale =     0.4421, B  =   53.9357
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.038    3727  99.97   640.2   656.9  0.16  0.15     203   624.5   618.1  0.20  0.18
 0.113    6388  99.85   405.2   382.4  0.17  0.16     330   410.6   390.8  0.19  0.18
 0.188    8043  99.21   212.2   204.2  0.16  0.14     445   220.5   211.0  0.18  0.17
 0.263    9395  98.42   121.0   115.6  0.18  0.16     479   119.2   112.6  0.22  0.20
 0.338   10485  97.47    62.9    61.7  0.22  0.20     546    66.5    65.8  0.24  0.22
 0.413   10831  91.64    36.8    37.8  0.33  0.33     543    35.9    37.4  0.36  0.36
 0.488    7219  56.31    21.3    23.5  0.47  0.47     370    21.0    23.4  0.46  0.47
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0377   2725   0.924   1003   0.848   3728   0.903  0.942  0.9636  0.9708  0.9086  0.9366
  0.1126   5363   0.900   1025   0.811   6388   0.886  1.012  0.9596  0.9667  0.9191  0.9469
  0.1876   7067   0.898    976   0.804   8043   0.886  1.012  0.9589  0.9651  0.9125  0.9471
  0.2626   8441   0.861    954   0.758   9395   0.850  1.002  0.9397  0.9509  0.8977  0.9356
  0.3376   9559   0.786    926   0.702  10485   0.779  0.914  0.9020  0.9005  0.8564  0.8797
  0.4126  10016   0.496    815   0.479  10831   0.494  0.558  0.6677  0.6903  0.6428  0.7225
  0.4876   6813   0.328    422   0.328   7235   0.328  0.283  0.4805  0.4835  0.3422  0.3602
 $$
Resolution limits                    =     79.981     1.380
Number of used reflections           =      56105
Percentage observed                  =    88.7803
Percentage of free reflections       =     4.9422
Overall R factor                     =     0.1814
Free R factor                        =     0.2089
Average Fourier shell correlation    =     0.8361
AverageFree Fourier shell correlation=     0.8305
Overall weighted R factor            =     0.1582
Free weighted R factor               =     0.1860
Overall weighted R2 factor           =     0.1533
Free weighted R2 factor              =     0.1909
Average correlation coefficient      =     0.8130
Overall correlation coefficient      =     0.9736
Free correlation coefficient         =     0.9630
Cruickshanks DPI for coordinate error=     0.0664
DPI based on free R factor           =     0.0683
Overall figure of merit              =     0.7136
ML based su of positional parameters =     0.0677
ML based su of thermal parameters    =     1.9609
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    258630.69       10009.415       1549030.1       1548757.5    

 fvalues    258630.69       10009.415       1549117.4       1548770.9    
 fvalues    258630.69       10009.415       1549117.4       1548770.9    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.41 id.= 100.60 dev= 20.182 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_1-38A.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     1.690     1.643
Bond angles  : others                          4936     1.580     1.576
Torsion angles, period  1. refined              316     6.112     5.000
Torsion angles, period  2. refined              132    29.844    23.258
Torsion angles, period  3. refined              350    13.253    15.000
Torsion angles, period  4. refined               10    15.635    15.000
Chiral centres: refined atoms                   326     0.083     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   578     0.239     0.200
VDW repulsions.others                          2101     0.194     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                             973     0.090     0.200
HBOND: refined_atoms                            234     0.177     0.200
HBOND.others                                      1     0.114     0.200
Metal-ion: refined_atoms                         16     0.077     0.200
VDW repulsions: symmetry: refined_atoms          17     0.297     0.200
VDW repulsions: symmetry: others                 45     0.244     0.200
HBOND: symmetry: refined_atoms                   21     0.277     0.200
M. chain bond B values: refined atoms          1270     1.764     2.361
M. chain bond B values: others                 1269     1.763     2.360
M. chain angle B values: refined atoms         1584     2.228     3.542
M. chain angle B values: others                1585     2.228     3.542
S. chain bond B values: refined atoms          1231     2.710     2.582
S. chain bond B values: others                 1231     2.710     2.583
S. chain angle B values: refined atoms         1821     3.734     3.786
S. chain angle B values: others                1821     3.733     3.787
Long range B values: refined atoms             3096     4.963    30.006
Long range B values: others                    3097     4.963    30.015
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0891, B  =   -0.0227
Partial structure    1: scale =     0.4421, B  =   53.9363
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.038    3727  99.97   640.2   656.9  0.16  0.15     203   624.5   618.1  0.20  0.18
 0.113    6388  99.85   405.2   382.5  0.17  0.16     330   410.6   390.8  0.19  0.18
 0.188    8043  99.21   212.2   204.2  0.16  0.14     445   220.5   211.0  0.18  0.17
 0.263    9395  98.42   121.0   115.6  0.18  0.16     479   119.2   112.6  0.22  0.20
 0.338   10485  97.47    62.9    61.7  0.22  0.20     546    66.5    65.8  0.24  0.22
 0.413   10831  91.64    36.8    37.8  0.33  0.33     543    35.9    37.4  0.36  0.36
 0.488    7219  56.31    21.3    23.5  0.47  0.47     370    21.0    23.4  0.46  0.47
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0377   2725   0.924   1003   0.848   3728   0.903  0.942  0.9636  0.9708  0.9086  0.9366
  0.1126   5363   0.900   1025   0.811   6388   0.886  1.012  0.9596  0.9667  0.9191  0.9469
  0.1876   7067   0.898    976   0.804   8043   0.886  1.012  0.9589  0.9651  0.9125  0.9472
  0.2626   8441   0.861    954   0.758   9395   0.850  1.002  0.9397  0.9509  0.8977  0.9356
  0.3376   9559   0.786    926   0.702  10485   0.779  0.914  0.9020  0.9005  0.8564  0.8797
  0.4126  10016   0.496    815   0.479  10831   0.494  0.558  0.6677  0.6903  0.6428  0.7225
  0.4876   6813   0.330    422   0.329   7235   0.330  0.283  0.4818  0.4846  0.3422  0.3602
 $$
Resolution limits                    =     79.981     1.380
Number of used reflections           =      56105
Percentage observed                  =    88.7803
Percentage of free reflections       =     4.9422
Overall R factor                     =     0.1814
Free R factor                        =     0.2089
Average Fourier shell correlation    =     0.8362
AverageFree Fourier shell correlation=     0.8306
Overall weighted R factor            =     0.1582
Free weighted R factor               =     0.1860
Overall weighted R2 factor           =     0.1533
Free weighted R2 factor              =     0.1909
Average correlation coefficient      =     0.8130
Overall correlation coefficient      =     0.9736
Free correlation coefficient         =     0.9630
Cruickshanks DPI for coordinate error=     0.0664
DPI based on free R factor           =     0.0683
Overall figure of merit              =     0.7138
ML based su of positional parameters =     0.0677
ML based su of thermal parameters    =     1.9609
-----------------------------------------------------------------------------
  Time in seconds: CPU =        84.16
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1815   0.2087   0.726      258593.   13761.4   0.0114  0.834   1.689  1.033   0.083
       1   0.1816   0.2088   0.716      258669.   13766.7   0.0112  0.815   1.677  1.025   0.083
       2   0.1814   0.2088   0.723      258582.   13764.0   0.0114  0.830   1.687  1.032   0.083
       3   0.1814   0.2089   0.714      258677.   13768.8   0.0114  0.830   1.690  1.033   0.083
       4   0.1814   0.2089   0.721      258645.   13766.9   0.0114  0.830   1.690  1.033   0.083
       5   0.1814   0.2089   0.714      258682.   13769.3   0.0114  0.830   1.690  1.033   0.083
       6   0.1814   0.2089   0.714      258684.   13769.3   0.0114  0.830   1.690  1.033   0.083
       7   0.1814   0.2089   0.714      258686.   13769.4   0.0114  0.830   1.690  1.033   0.083
       8   0.1814   0.2089   0.714      258686.   13769.4   0.0114  0.830   1.690  1.033   0.083
       9   0.1814   0.2089   0.714      258689.   13769.6   0.0114  0.830   1.690  1.033   0.083
      10   0.1814   0.2089   0.714      258689.   13769.5   0.0114  0.830   1.690  1.033   0.083
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1815   0.1814
             R free    0.2087   0.2089
     Rms BondLength    0.0114   0.0114
      Rms BondAngle    1.6891   1.6898
     Rms ChirVolume    0.0834   0.0827
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     122.7s System:    0.5s Elapsed:     2:03