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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: 11:39:37 


 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 42.68 1.35     resi MLKF     meth CGMAT     bref MIXED
  Data line--- scal     type SIMP     LSSC     ANISO     EXPE
  Data line--- solvent YES
  Data line--- bins 11
  Data line--- ncyc 10
  Data line--- monitor MEDIum
  Data line--- free 0
  Data line--- END

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

 LABIN FP=FP SIGFP=SIGFP FREE=FREE

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


Input coordinate file.  Logical name - XYZIN actual file name  - EP_R00_1-44A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - EP_R00_1-35A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - EP_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - EP_R00_1-35A.mtz

Cell from mtz :    45.203    73.097    52.573    90.000   109.248    90.000
Space group from mtz: number -    4; name - P 1 21 1

  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:    11       0.0499
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    42.6836  1.3500
  Estimated number of reflections :     102102
  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:    42.6836  1.3500

  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 :EP_R00_1-44A.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    :    2459
  Number of residues :     330
  Number of chains   :       1
  I am reading library. Please wait.
                mon_lib.cif
  --------------------------------
  --- title of input coord file ---

  PDB_code:xxxx
  PDB_name:----
  PDB_date:26-MAY-20
  --------------------------------
  ATTENTION: atom:CE   LYS                63  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS                63  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS                68  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS                68  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS                68  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               110  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               110  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               142  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               149  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               191  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               191  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               191  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               191  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               243  AAA  is missing in the structure
  ATTENTION: atom:OXT  ALA               328  AAA  is missing in the structure
  Number of chains                  :       1
  Total number of monomers          :     330
  Number of atoms                   :    4853
  Number of missing atoms           :       7
  Number of rebuilt atoms           :    2344
  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   1.0317


 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:      4719         0      4719
               Angles:      8613         0      8613
              Chirals:       376         0       376
               Planes:       786         0       786
             Torsions:      2619         0      2619
            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       3547
Number of   all  reflections      70785
--------------------------------------------------------------------------------
 Number of reflections in file     149916
 Number of reflections read          70785

   Current auto weighting coefficient =    5.8746691    

 mode : HKRF


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



     CGMAT cycle number =      1

    ****                         Bond distance outliers                         ****

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

A     64 SER C   . - A     65 THR N   . mod.= 1.537 id.= 1.337 dev= -0.200 sig.= 0.011
A    115 SER C   . - A    116 PHE N   . mod.= 1.501 id.= 1.337 dev= -0.164 sig.= 0.011
A    163 TYR C   . - A    164 HIS N   . mod.= 1.544 id.= 1.337 dev= -0.207 sig.= 0.011
A    173 PHE C   . - A    174 ILE N   . mod.= 1.486 id.= 1.337 dev= -0.149 sig.= 0.011
A    176 THR C   . - A    177 THR N   . mod.= 1.519 id.= 1.337 dev= -0.182 sig.= 0.011
A    191 LYS C   . - A    192 GLN N   . mod.= 1.448 id.= 1.337 dev= -0.111 sig.= 0.011
A    192 GLN C   . - A    193 GLY N   . mod.= 1.524 id.= 1.337 dev= -0.187 sig.= 0.011

    ****                Large deviation of atoms from planarity                 ****

Deviations from the planarity >10.000Sigma will be monitored
Atom: A    130 PHE HE1   deviation=   0.22 sigma.=   0.02

    ****                              VDW outliers                              ****

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

A    328 ALA C   . - A    329 SER H   B mod.= 0.913 id.= 2.950 dev= -2.04 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 Limits of asymmetric unit      : 1.00 1.00 0.50
 Grid spacing to be used        :   112  180  132
 Maximuum H,K,L                 :    34   55   39
 Minimum acceptable grid spacing:    74  120   86
 Limits of asymmetric unit      : 1.00 1.00 0.50
 Grid spacing to be used        :   112  180  132
 Maximuum H,K,L                 :    34   55   39
 Minimum acceptable grid spacing:    74  120   86
 Weight matrix   0.32313025    
 Actual weight    5.8746691      is applied to the X-ray term
Norm of X_ray positional gradient                56.3
Norm of Geom. positional gradient                112.
Norm of X_ray B-factor gradient                  53.0
Norm of Geom. B-factor gradient                 0.157E+04
Product of X_ray and Geom posit. gradients     -0.242E+08
 Cosine of angle between them                      -0.275
Product of X_ray and Geom B-fact gradients     -0.841E+07
 Cosine of angle between them                      -0.006


Residuals: XRAY=     0.1640E+07 GEOM=     0.2391E+05 TOTAL=     0.1664E+07
 function value    1663996.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.017     0.013
Bond distances: others                         2186     0.038     0.017
Bond angles  : refined atoms                   3498     1.846     1.637
Bond angles  : others                          5115     2.550     1.563
Torsion angles, period  1. refined              363     7.003     5.000
Torsion angles, period  2. refined               86    29.494    25.000
Torsion angles, period  3. refined              342    10.524    15.000
Torsion angles, period  4. refined                1    15.167    15.000
Chiral centres: refined atoms                   376     0.090     0.200
Planar groups: refined atoms                   2955     0.014     0.020
Planar groups: others                           524     0.028     0.020
VDW repulsions: refined_atoms                   431     0.242     0.200
VDW repulsions.others                          1925     0.228     0.200
VDW; torsion: refined_atoms                    1284     0.173     0.200
VDW; torsion.others                            1066     0.080     0.200
HBOND: refined_atoms                             42     0.131     0.200
VDW repulsions: symmetry: refined_atoms           1     0.097     0.200
VDW repulsions: symmetry: others                 24     0.153     0.200
HBOND: symmetry: refined_atoms                    2     0.057     0.200
M. chain bond B values: refined atoms          1369     2.043     1.360
M. chain bond B values: others                 1368     2.047  8477.391
M. chain angle B values: refined atoms         1719     2.304     2.055
M. chain angle B values: others                1720     2.303    11.029
S. chain bond B values: refined atoms          1164     2.514     1.463
S. chain bond B values: others                 1164     2.514**********
S. chain angle B values: refined atoms         1765     2.716     2.149
S. chain angle B values: others                1765     2.715     2.148
Long range B values: refined atoms             2680     2.666    16.319
Long range B values: others                    2681     2.666    16.320
Rigid bond restraints                          2533     4.430     3.000
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0474, B  =    0.3239
Partial structure    1: scale =     0.4990, B  =   38.5647
Overall anisotropic scale factors
   B11 =  -0.43 B22 =   0.01 B33 =   0.62 B12 =   0.00 B13 =  -0.51 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.025    1916  99.51   275.8   297.5  0.21  0.23     101   273.7   289.6  0.20  0.22
 0.075    3400  99.50   280.0   254.4  0.21  0.21     181   260.7   249.4  0.26  0.26
 0.125    4342  99.15   169.5   162.7  0.20  0.20     229   171.7   168.2  0.24  0.23
 0.175    5143  98.81   125.4   123.6  0.21  0.20     268   123.2   125.4  0.29  0.27
 0.225    5767  98.40   108.6   102.5  0.20  0.18     304   106.3   102.2  0.25  0.23
 0.275    6338  98.29    78.0    74.7  0.18  0.16     335    77.5    74.6  0.25  0.23
 0.324    6870  97.73    55.4    52.7  0.17  0.15     361    54.9    52.6  0.25  0.23
 0.374    7367  97.39    43.0    41.1  0.19  0.17     385    43.7    42.4  0.28  0.26
 0.424    7766  96.81    35.3    33.4  0.22  0.21     408    36.0    33.2  0.29  0.28
 0.474    8146  96.26    29.6    27.7  0.27  0.27     448    30.0    28.3  0.30  0.30
 0.524    8545  95.95    24.7    23.6  0.36  0.35     445    25.1    23.6  0.32  0.32
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0255   1756   0.885    160   0.771   1916   0.875  0.908  0.9524  0.9554  0.9064  0.8761
  0.0753   3236   0.856    164   0.743   3400   0.851  1.021  0.9241  0.9397  0.8511  0.8918
  0.1251   4180   0.857    162   0.743   4342   0.853  0.983  0.9273  0.9371  0.8476  0.8919
  0.1750   4984   0.809    159   0.685   5143   0.805  0.951  0.9006  0.9203  0.7909  0.8845
  0.2248   5601   0.838    166   0.674   5767   0.833  0.994  0.9140  0.9303  0.8277  0.8949
  0.2746   6179   0.831    159   0.679   6338   0.827  0.970  0.9065  0.9327  0.8181  0.9221
  0.3245   6707   0.828    163   0.744   6870   0.826  0.952  0.9049  0.9279  0.8170  0.9266
  0.3743   7203   0.799    164   0.693   7367   0.797  0.911  0.8787  0.9011  0.7918  0.9103
  0.4241   7593   0.753    173   0.672   7766   0.751  0.874  0.8398  0.8627  0.7606  0.8776
  0.4740   7983   0.703    163   0.578   8146   0.700  0.817  0.7956  0.8017  0.7448  0.7992
  0.5238   8393   0.643    167   0.553   8560   0.642  0.705  0.7231  0.7123  0.6548  0.6187
 $$
Resolution limits                    =     42.684     1.350
Number of used reflections           =      65615
Percentage observed                  =    97.5899
Percentage of free reflections       =     5.0159
Overall R factor                     =     0.2099
Free R factor                        =     0.2592
Average Fourier shell correlation    =     0.8755
AverageFree Fourier shell correlation=     0.8613
Overall weighted R factor            =     0.2016
Free weighted R factor               =     0.2463
Overall weighted R2 factor           =     0.2748
Free weighted R2 factor              =     0.2746
Average correlation coefficient      =     0.8509
Overall correlation coefficient      =     0.9495
Free correlation coefficient         =     0.9334
Cruickshanks DPI for coordinate error=     0.0691
DPI based on free R factor           =     0.0695
Overall figure of merit              =     0.7777
ML based su of positional parameters =     0.0592
ML based su of thermal parameters    =     3.3436
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    279178.91       23912.525       1663996.1      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.31848943    
 Actual weight    5.8746691      is applied to the X-ray term


 function value    1656147.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.015     0.013
Bond distances: others                         2186     0.019     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0474, B  =    0.0325
Partial structure    1: scale =     0.4996, B  =   38.8852
Overall anisotropic scale factors
   B11 =  -0.39 B22 =   0.02 B33 =   0.60 B12 =   0.00 B13 =  -0.54 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2083
Free R factor                        =     0.2573
Average Fourier shell correlation    =     0.8696
AverageFree Fourier shell correlation=     0.8544
Average correlation coefficient      =     0.8597
Overall figure of merit              =     0.7672
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    279456.75       14431.313       1656147.3       1663996.1    


     CGMAT cycle number =      3

 Weight matrix   0.31522465    
 Actual weight    5.8746691      is applied to the X-ray term


 function value    1656800.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.010     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0474, B  =   -0.0720
Partial structure    1: scale =     0.4999, B  =   38.9801
Overall anisotropic scale factors
   B11 =  -0.34 B22 =   0.03 B33 =   0.57 B12 =   0.00 B13 =  -0.57 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2078
Free R factor                        =     0.2569
Average Fourier shell correlation    =     0.8676
AverageFree Fourier shell correlation=     0.8519
Average correlation coefficient      =     0.8621
Overall figure of merit              =     0.7625
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    280008.97       12178.551       1659223.9       1656147.3    

 fvalues    280008.97       12178.551       1659223.9       1657138.5    
 fvalues    280008.97       12178.551       1659223.9       1657138.5    


     CGMAT cycle number =      4

 Weight matrix   0.31275678    
 Actual weight    5.8746691      is applied to the X-ray term


 function value    1658166.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.007     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0474, B  =   -0.1009
Partial structure    1: scale =     0.4998, B  =   38.9874
Overall anisotropic scale factors
   B11 =  -0.31 B22 =   0.03 B33 =   0.56 B12 =   0.00 B13 =  -0.59 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2075
Free R factor                        =     0.2567
Average Fourier shell correlation    =     0.8658
AverageFree Fourier shell correlation=     0.8499
Average correlation coefficient      =     0.8630
Overall figure of merit              =     0.7588
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    280262.63       11854.221       1659268.8       1657138.5    

 fvalues    280262.63       11854.221       1659268.8       1658304.4    
 fvalues    280262.63       11854.221       1659268.8       1658304.4    


     CGMAT cycle number =      5

 Weight matrix   0.31258458    
 Actual weight    5.8746691      is applied to the X-ray term


 function value    1658823.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.007     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0473, B  =   -0.1102
Partial structure    1: scale =     0.4998, B  =   38.9766
Overall anisotropic scale factors
   B11 =  -0.30 B22 =   0.03 B33 =   0.55 B12 =   0.00 B13 =  -0.60 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2075
Free R factor                        =     0.2566
Average Fourier shell correlation    =     0.8659
AverageFree Fourier shell correlation=     0.8499
Average correlation coefficient      =     0.8633
Overall figure of merit              =     0.7584
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    280391.81       11776.881       1659312.0       1658304.4    

 fvalues    280391.81       11776.881       1659312.0       1658986.0    
 fvalues    280391.81       11776.881       1659312.0       1658986.0    


     CGMAT cycle number =      6

 Weight matrix   0.31262928    
 Actual weight    5.8746691      is applied to the X-ray term


 function value    1658936.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.006     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0474, B  =   -0.1108
Partial structure    1: scale =     0.4998, B  =   38.9817
Overall anisotropic scale factors
   B11 =  -0.29 B22 =   0.03 B33 =   0.55 B12 =   0.00 B13 =  -0.60 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2075
Free R factor                        =     0.2566
Average Fourier shell correlation    =     0.8660
AverageFree Fourier shell correlation=     0.8499
Average correlation coefficient      =     0.8634
Overall figure of merit              =     0.7584
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    280387.84       11750.760       1658936.5       1658986.0    


     CGMAT cycle number =      7

 Weight matrix   0.31231731    
 Actual weight    5.8746691      is applied to the X-ray term


 function value    1659488.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.006     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0473, B  =   -0.1185
Partial structure    1: scale =     0.4997, B  =   38.9687
Overall anisotropic scale factors
   B11 =  -0.28 B22 =   0.03 B33 =   0.54 B12 =   0.00 B13 =  -0.60 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2074
Free R factor                        =     0.2566
Average Fourier shell correlation    =     0.8661
AverageFree Fourier shell correlation=     0.8500
Average correlation coefficient      =     0.8635
Overall figure of merit              =     0.7583
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05


 fvalues    280476.88       11711.654       1659540.4       1658936.5    

 fvalues    280476.88       11711.654       1659536.3       1659420.5    
 fvalues    280476.88       11711.654       1659536.3       1659420.5    


     CGMAT cycle number =      8

 Weight matrix   0.31250998    
 Actual weight    5.8746691      is applied to the X-ray term


 function value    1659353.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.006     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0474, B  =   -0.1161
Partial structure    1: scale =     0.4998, B  =   38.9789
Overall anisotropic scale factors
   B11 =  -0.28 B22 =   0.03 B33 =   0.54 B12 =   0.00 B13 =  -0.61 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2074
Free R factor                        =     0.2566
Average Fourier shell correlation    =     0.8661
AverageFree Fourier shell correlation=     0.8501
Average correlation coefficient      =     0.8635
Overall figure of merit              =     0.7583
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02
 fvalues    280466.25       11706.895       1659353.3       1659420.5    


     CGMAT cycle number =      9

 Weight matrix   0.31251180    
 Actual weight    5.8746691      is applied to the X-ray term


 function value    1659420.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.006     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0474, B  =   -0.1169
Partial structure    1: scale =     0.4999, B  =   38.9805
Overall anisotropic scale factors
   B11 =  -0.28 B22 =   0.04 B33 =   0.54 B12 =   0.00 B13 =  -0.61 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.2074
Free R factor                        =     0.2566
Average Fourier shell correlation    =     0.8662
AverageFree Fourier shell correlation=     0.8501
Average correlation coefficient      =     0.8636
Overall figure of merit              =     0.7583
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    280478.94       11700.321       1659528.9       1659353.3    

 fvalues    280478.94       11700.321       1659587.4       1659421.4    
 fvalues    280478.94       11700.321       1659587.4       1659421.4    


     CGMAT cycle number =     10

    ****                              VDW outliers                              ****

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

A    328 ALA C   . - A    329 SER H   B mod.= 0.991 id.= 2.950 dev= -1.96 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 Limits of asymmetric unit      : 1.00 1.00 0.50
 Grid spacing to be used        :   112  180  132
 Maximuum H,K,L                 :    34   55   39
 Minimum acceptable grid spacing:    74  120   86
 Limits of asymmetric unit      : 1.00 1.00 0.50
 Grid spacing to be used        :   112  180  132
 Maximuum H,K,L                 :    34   55   39
 Minimum acceptable grid spacing:    74  120   86
 Weight matrix   0.31250098    
 Actual weight    5.8746691      is applied to the X-ray term
Norm of X_ray positional gradient                49.5
Norm of Geom. positional gradient                50.4
Norm of X_ray B-factor gradient                  37.1
Norm of Geom. B-factor gradient                  44.7
Product of X_ray and Geom posit. gradients     -0.327E+08
 Cosine of angle between them                      -0.940
Product of X_ray and Geom B-fact gradients     -0.113E+08
 Cosine of angle between them                      -0.401


Residuals: XRAY=     0.1648E+07 GEOM=     0.1170E+05 TOTAL=     0.1659E+07
 function value    1659480.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.006     0.017
Bond angles  : refined atoms                   3498     1.781     1.637
Bond angles  : others                          5115     1.610     1.563
Torsion angles, period  1. refined              363     6.926     5.000
Torsion angles, period  2. refined               86    29.558    25.000
Torsion angles, period  3. refined              342    10.481    15.000
Torsion angles, period  4. refined                1    15.584    15.000
Chiral centres: refined atoms                   376     0.091     0.200
Planar groups: refined atoms                   2955     0.012     0.020
Planar groups: others                           524     0.005     0.020
VDW repulsions: refined_atoms                   431     0.242     0.200
VDW repulsions.others                          1911     0.205     0.200
VDW; torsion: refined_atoms                    1296     0.172     0.200
VDW; torsion.others                            1106     0.084     0.200
HBOND: refined_atoms                             42     0.124     0.200
VDW repulsions: symmetry: refined_atoms           2     0.072     0.200
VDW repulsions: symmetry: others                 23     0.152     0.200
HBOND: symmetry: refined_atoms                    3     0.040     0.200
M. chain bond B values: refined atoms          1369     1.989     1.375
M. chain bond B values: others                 1368     1.993  8449.907
M. chain angle B values: refined atoms         1719     2.268     2.079
M. chain angle B values: others                1720     2.268    11.298
S. chain bond B values: refined atoms          1164     2.494     1.486
S. chain bond B values: others                 1164     2.493**********
S. chain angle B values: refined atoms         1765     2.710     2.180
S. chain angle B values: others                1765     2.708     2.179
Long range B values: refined atoms             2689     2.646    16.544
Long range B values: others                    2690     2.646    16.544
Rigid bond restraints                          2533     4.002     3.000
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0474, B  =   -0.1182
Partial structure    1: scale =     0.4998, B  =   38.9789
Overall anisotropic scale factors
   B11 =  -0.28 B22 =   0.04 B33 =   0.54 B12 =   0.00 B13 =  -0.61 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.025    1916  99.51   276.2   298.1  0.21  0.23     101   274.1   289.9  0.20  0.22
 0.075    3400  99.50   280.5   254.7  0.21  0.21     181   261.2   249.2  0.26  0.26
 0.125    4342  99.15   169.8   162.6  0.21  0.20     229   172.0   168.3  0.24  0.23
 0.175    5143  98.81   125.7   123.7  0.21  0.19     268   123.4   125.5  0.28  0.27
 0.225    5767  98.40   108.8   102.8  0.20  0.18     304   106.5   102.5  0.25  0.22
 0.275    6338  98.29    78.1    75.2  0.18  0.16     335    77.6    75.0  0.25  0.23
 0.324    6870  97.73    55.5    53.0  0.17  0.15     361    55.0    53.3  0.25  0.23
 0.374    7367  97.39    43.1    41.3  0.18  0.17     385    43.7    42.5  0.28  0.26
 0.424    7766  96.81    35.4    33.5  0.22  0.20     408    36.0    33.3  0.28  0.27
 0.474    8146  96.26    29.6    27.8  0.26  0.25     448    30.1    28.4  0.29  0.29
 0.524    8545  95.95    24.8    23.6  0.33  0.33     445    25.1    23.7  0.32  0.31
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0255   1756   0.903    160   0.789   1916   0.894  0.909  0.9585  0.9615  0.9072  0.8757
  0.0753   3236   0.864    164   0.751   3400   0.858  1.022  0.9266  0.9423  0.8505  0.8917
  0.1251   4180   0.858    162   0.746   4342   0.854  0.983  0.9276  0.9372  0.8477  0.8913
  0.1750   4984   0.824    159   0.702   5143   0.820  0.951  0.9078  0.9262  0.7964  0.8853
  0.2248   5601   0.845    166   0.690   5767   0.841  0.994  0.9180  0.9339  0.8325  0.8976
  0.2746   6179   0.839    159   0.691   6338   0.835  0.970  0.9113  0.9363  0.8228  0.9234
  0.3245   6707   0.833    163   0.751   6870   0.831  0.952  0.9082  0.9302  0.8213  0.9263
  0.3743   7203   0.798    164   0.691   7367   0.796  0.911  0.8790  0.9028  0.7922  0.9120
  0.4241   7593   0.735    173   0.664   7766   0.733  0.874  0.8339  0.8564  0.7635  0.8792
  0.4740   7983   0.679    163   0.546   8146   0.677  0.808  0.7890  0.7986  0.7510  0.8246
  0.5238   8393   0.502    167   0.426   8560   0.500  0.600  0.6314  0.6353  0.6738  0.6859
 $$
Resolution limits                    =     42.684     1.350
Number of used reflections           =      65615
Percentage observed                  =    97.5899
Percentage of free reflections       =     5.0159
Overall R factor                     =     0.2074
Free R factor                        =     0.2566
Average Fourier shell correlation    =     0.8662
AverageFree Fourier shell correlation=     0.8501
Overall weighted R factor            =     0.1999
Free weighted R factor               =     0.2442
Overall weighted R2 factor           =     0.2751
Free weighted R2 factor              =     0.2737
Average correlation coefficient      =     0.8636
Overall correlation coefficient      =     0.9497
Free correlation coefficient         =     0.9340
Cruickshanks DPI for coordinate error=     0.0683
DPI based on free R factor           =     0.0688
Overall figure of merit              =     0.7583
ML based su of positional parameters =     0.0601
ML based su of thermal parameters    =     3.4525
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    280489.97       11698.700       1659760.6       1659421.4    

 fvalues    280489.97       11698.700       1659452.1       1659484.5    
 fvalues    280489.97       11698.700       1659452.1       1659484.5    

    ****                              VDW outliers                              ****

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

A    328 ALA C   . - A    329 SER H   B mod.= 0.991 id.= 2.950 dev= -1.96 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 LABOUT FREE=FREE FP=FP SIGFP=SIGFP 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: EP_R00_1-35A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2533     0.014     0.013
Bond distances: others                         2186     0.006     0.017
Bond angles  : refined atoms                   3498     1.781     1.637
Bond angles  : others                          5115     1.610     1.563
Torsion angles, period  1. refined              363     6.926     5.000
Torsion angles, period  2. refined               86    29.558    25.000
Torsion angles, period  3. refined              342    10.481    15.000
Torsion angles, period  4. refined                1    15.584    15.000
Chiral centres: refined atoms                   376     0.091     0.200
Planar groups: refined atoms                   2955     0.012     0.020
Planar groups: others                           524     0.005     0.020
VDW repulsions: refined_atoms                   431     0.242     0.200
VDW repulsions.others                          1911     0.205     0.200
VDW; torsion: refined_atoms                    1296     0.172     0.200
VDW; torsion.others                            1106     0.084     0.200
HBOND: refined_atoms                             42     0.124     0.200
VDW repulsions: symmetry: refined_atoms           2     0.072     0.200
VDW repulsions: symmetry: others                 23     0.152     0.200
HBOND: symmetry: refined_atoms                    3     0.040     0.200
M. chain bond B values: refined atoms          1369     1.989     1.375
M. chain bond B values: others                 1368     1.992  8449.707
M. chain angle B values: refined atoms         1719     2.268     2.079
M. chain angle B values: others                1720     2.268    11.297
S. chain bond B values: refined atoms          1164     2.494     1.486
S. chain bond B values: others                 1164     2.494**********
S. chain angle B values: refined atoms         1765     2.710     2.180
S. chain angle B values: others                1765     2.708     2.179
Long range B values: refined atoms             2689     2.646    16.543
Long range B values: others                    2690     2.646    16.544
Rigid bond restraints                          2533     4.002     3.000
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     0.0474, B  =   -0.1174
Partial structure    1: scale =     0.4998, B  =   38.9795
Overall anisotropic scale factors
   B11 =  -0.28 B22 =   0.04 B33 =   0.54 B12 =   0.00 B13 =  -0.61 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.025    1916  99.51   276.2   298.1  0.21  0.23     101   274.1   289.9  0.20  0.22
 0.075    3400  99.50   280.5   254.7  0.21  0.21     181   261.2   249.2  0.26  0.26
 0.125    4342  99.15   169.8   162.6  0.21  0.20     229   171.9   168.3  0.24  0.23
 0.175    5143  98.81   125.6   123.7  0.21  0.19     268   123.4   125.5  0.28  0.27
 0.225    5767  98.40   108.8   102.8  0.20  0.18     304   106.5   102.5  0.25  0.22
 0.275    6338  98.29    78.1    75.2  0.18  0.16     335    77.6    74.9  0.25  0.23
 0.324    6870  97.73    55.4    52.9  0.17  0.15     361    55.0    53.3  0.25  0.23
 0.374    7367  97.39    43.1    41.3  0.18  0.17     385    43.7    42.5  0.28  0.26
 0.424    7766  96.81    35.4    33.5  0.22  0.20     408    36.0    33.3  0.28  0.27
 0.474    8146  96.26    29.6    27.8  0.26  0.25     448    30.1    28.4  0.29  0.29
 0.524    8545  95.95    24.8    23.6  0.33  0.33     445    25.1    23.7  0.32  0.31
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0255   1756   0.903    160   0.789   1916   0.894  0.909  0.9585  0.9615  0.9071  0.8757
  0.0753   3236   0.864    164   0.751   3400   0.858  1.022  0.9266  0.9423  0.8505  0.8917
  0.1251   4180   0.858    162   0.746   4342   0.854  0.983  0.9276  0.9372  0.8477  0.8913
  0.1750   4984   0.824    159   0.702   5143   0.820  0.951  0.9078  0.9262  0.7964  0.8853
  0.2248   5601   0.845    166   0.690   5767   0.841  0.994  0.9180  0.9339  0.8325  0.8976
  0.2746   6179   0.839    159   0.691   6338   0.835  0.970  0.9113  0.9363  0.8227  0.9234
  0.3245   6707   0.833    163   0.751   6870   0.831  0.952  0.9082  0.9302  0.8213  0.9263
  0.3743   7203   0.798    164   0.691   7367   0.796  0.911  0.8790  0.9028  0.7921  0.9120
  0.4241   7593   0.735    173   0.664   7766   0.733  0.874  0.8339  0.8564  0.7635  0.8792
  0.4740   7983   0.679    163   0.546   8146   0.677  0.808  0.7890  0.7986  0.7510  0.8247
  0.5238   8393   0.502    167   0.426   8560   0.500  0.600  0.6314  0.6353  0.6738  0.6860
 $$
Resolution limits                    =     42.684     1.350
Number of used reflections           =      65615
Percentage observed                  =    97.5899
Percentage of free reflections       =     5.0159
Overall R factor                     =     0.2074
Free R factor                        =     0.2566
Average Fourier shell correlation    =     0.8662
AverageFree Fourier shell correlation=     0.8501
Overall weighted R factor            =     0.1999
Free weighted R factor               =     0.2442
Overall weighted R2 factor           =     0.2751
Free weighted R2 factor              =     0.2737
Average correlation coefficient      =     0.8636
Overall correlation coefficient      =     0.9497
Free correlation coefficient         =     0.9340
Cruickshanks DPI for coordinate error=     0.0683
DPI based on free R factor           =     0.0688
Overall figure of merit              =     0.7583
ML based su of positional parameters =     0.0601
ML based su of thermal parameters    =     3.4525
-----------------------------------------------------------------------------
  Time in seconds: CPU =        62.58
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.2099   0.2592   0.778      279179.   15205.8   0.0171  1.370   1.846  1.136   0.090
       1   0.2083   0.2573   0.767      279457.   15233.5   0.0145  1.119   1.797  1.105   0.090
       2   0.2078   0.2569   0.762      279951.   15264.6   0.0140  1.061   1.784  1.098   0.090
       3   0.2075   0.2567   0.759      280239.   15282.1   0.0139  1.054   1.782  1.096   0.091
       4   0.2075   0.2566   0.758      280364.   15289.0   0.0139  1.053   1.781  1.096   0.091
       5   0.2075   0.2566   0.758      280388.   15290.6   0.0139  1.052   1.781  1.096   0.091
       6   0.2074   0.2566   0.758      280488.   15296.3   0.0139  1.051   1.781  1.096   0.091
       7   0.2074   0.2566   0.758      280466.   15295.5   0.0139  1.051   1.781  1.096   0.091
       8   0.2074   0.2566   0.758      280479.   15296.2   0.0139  1.051   1.781  1.096   0.091
       9   0.2074   0.2566   0.758      280489.   15296.7   0.0139  1.051   1.781  1.096   0.091
      10   0.2074   0.2566   0.758      280487.   15296.6   0.0139  1.051   1.781  1.096   0.091
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.2099   0.2074
             R free    0.2592   0.2566
     Rms BondLength    0.0171   0.0139
      Rms BondAngle    1.8461   1.7808
     Rms ChirVolume    0.0903   0.0909
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      97.1s System:    0.4s Elapsed:     1:37