#CCP4I VERSION CCP4Interface 1.4.4.2 #CCP4I SCRIPT LOG refmac5 #CCP4I DATE 01 Oct 2008 14:32:19 #CCP4I USER chris #CCP4I PROJECT SSADH_comb #CCP4I JOB_ID 96 #CCP4I SCRATCH /tmp/chris #CCP4I HOSTNAME cl13d520c2.med.monash.edu.au #CCP4I PID 2344 
 
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 ### CCP4 6.0: Refmac_5.2.0019    version 5.2.0019  : 06/09/05##
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 User: chris  Run date:  1/10/2008 Run time: 14:32:19 


 Please reference: Collaborative Computational Project, Number 4. 1994.
 "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
 as well as any specific reference in the program write-up.


 $TEXT:Reference1: $$ comment $$ 
   "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

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

 Data line--- make check NONE
 Data line--- make     hydrogen YES     hout NO     peptide NO     cispeptide YES     ssbridge YES     symmetry YES     sugar YES     connectivity NO     link NO
 Data line--- refi     type REST     resi MLKF     meth CGMAT     bref ISOT
 Data line--- ncyc 20
 Data line--- scal     type BULK     reso 2.300 166.667     LSSC     ANISO     EXPE
 Data line--- solvent YES     VDWProb 1.2     IONProb 0.8     RSHRink 0.8
 Data line--- weight     MATRIX 0.08
 Data line--- monitor MEDIUM     torsion 10.0     distance 10.0     angle 10.0     plane 10.0     chiral 10.0     bfactor 10.0     bsphere 10.0     rbond 10.0     ncsr 10.0
 Data line--- labin  FP=F_combined_Hr_Lr SIGFP=SIGF_combined_Hr_Lr    FREE=FreeR_flag
 Data line--- labout  FC=FC FWT=FWT PHIC=PHIC PHWT=PHWT DELFWT=DELFWT PHDELWT=PHDELWT FOM=FOM
 Data line--- PNAME SSADH
 Data line--- DNAME combined_Hr_Lr
 Data line--- RSIZE 80
 Data line--- END

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: /Users/chris/SSADH/AS_march08/Comb_ccp4/SSADH_comb_P4_scala2.mtz 


 Spacegroup information obtained from library file: 
 Logical Name: SYMINFO   Filename: /usr/local/lib/solve//syminfo.lib

 
    ****           Input and Default parameters#            ****
 
 
Input coordinate file.  Logical name - XYZIN actual file name  - /Users/chris/SSADH/AS_march08/Comb_ccp4/Refmac92_rotamer-coot-1.pdb
Output coordinate file. Logical name - XYZOUT actual file name - /tmp/chris/SSADH_comb_96_2_pdb_1.tmp
Input reflection file.  Logical name - HKLIN actual file name  - /Users/chris/SSADH/AS_march08/Comb_ccp4/SSADH_comb_P4_scala2.mtz
Output reflection file. Logical name - HKLOUT actual file name - /tmp/chris/SSADH_comb_96_4_mtz_1.tmp
 
Cell from mtz :   151.885   151.885   165.772    90.000    90.000    90.000
Space group from mtz: number -   90; name - P 4 21 2
 
  Refinement type                        : Restrained
 
 
    ****                 Makecif parameters                 ****
 
Dictionary files for restraints : /usr/local/ccp4-6.0.2/lib/data/monomers/mon*cif
Parameters for new entry and VDW: /usr/local/ccp4-6.0.2/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 in input coordinate file will be kept
    Links between monomers will be checked. Only those links present in the coordinate file will be used
    All links to sugar 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
Bulk solvent based on Babinet"s principle
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
 
  Method of minimisation                 : Sparse Matrix
  Experimental sigmas used for weighting
  Number of Bins and width:    20       0.0095
  Refinement of individual isotropic Bfactors
  Refinement resln        :   166.6667  2.3000
  Estimated number of reflections :     104863
  Free R exclusion - flag equals:     0
  Weighting by comparison of trace of matrix
  Weighting parameters   :     0.0800
  Refinement cycles       :    20
  Scaling type                           :
          Bulk solvent using using Babinet principle
  using working set of reflns and experimental sigmas
 
  Estimation of SigmaA Using 2 Gaussians:
  using  free set of reflns with experimental sigmas
  using  free set of reflns with experimental sigmas
 
  Scaling and SigmaA resln:   166.6670  2.3000
 
  Damping factors:     1.0000  1.0000
 
 
    ****          Geometry restraints and weights           ****
 
 
                                              Sigma:
 Bonding distances
          Weight =  1.00
 
 Bond angles
          Weight =  1.00
 
 Planar groups
          WEIGHT= 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)         1.50A**2
     Main chain angle (1-3 neighbour)        2.00A**2
     Side chain bond                         3.00A**2
     Side chain angle                        4.50A**2
 
 RESTRAINTS AGAINST EXCESSIVE SHIFTS
     Positional parameters                   0.00A
     Thermal parameters                      0.00A
     Occupancy parameters                    0.00
 
 RADIUS OF CONFIDENCE
     Positional parameters 0.30A
     Thermal parameters    0.03A**2
     Occupancy parameters  0.50
 
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
---------------------------------------------------------------
 
 Input file :/Users/chris/SSADH/AS_march08/Comb_ccp4/Refmac92_rotamer-coot-1.pd
  ------------------------------
  ---  LIBRARY OF MONOMERS   ---
 _lib_name         mon_lib
 _lib_version      4.11
 _lib_update       15/04/05
  ------------------------------
  NUMBER OF MONOMERS IN THE LIBRARY          :  2432
                with complete description    :   449
  NUMBER OF MODIFICATIONS                    :    46
  NUMBER OF LINKS                            :    64
  I am reading libraries. Please wait.
      - energy parameters
      - monomer"s description (links & mod )

FORMATTED      OLD     file opened on unit  45

Logical name: ATOMSF, Filename: /usr/local/ccp4-6.0.2/lib/data/atomsf.lib


  Number of atoms    :   15197
  Number of residues :    2457
  Number of chains   :       9
  I am reading library. Please wait.
                mon_lib.cif
  WARNING : TRANS peptide bond (not be changed CIS) angle =    162.72
            ch:DD res:   2  LEU      -->   3  ASN
  WARNING : TRANS peptide bond (not be changed CIS) angle =    176.34
            ch:DD res:   4  ASP      -->   5  SER
  WARNING : CIS peptide bond is found, angle =     22.25
            ch:DD res:   5  SER      -->   6  ASN
  WARNING : TRANS peptide bond (not be changed CIS) angle =    165.53
            ch:DD res: 134  GLN      --> 135  ALA
  WARNING : CIS peptide bond is found, angle =     15.29
            ch:DD res: 135  ALA      --> 136  ASP
  WARNING : TRANS peptide bond (not be changed CIS) angle =    160.03
            ch:DD res: 355  CYS      --> 356  GLY
  WARNING : CIS peptide bond is found, angle =      7.56
            ch:DD res: 356  GLY      --> 357  GLY
  WARNING : TRANS peptide bond (not be changed CIS) angle =    173.75
            ch:DD res: 362  ARG      --> 363  GLY
  WARNING : CIS peptide bond is found, angle =      8.72
            ch:DD res: 363  GLY      --> 364  GLY
 No match for atom ID P giving up!
  No match for ATOM IDP
  --------------------------------
  --- title of input coord file ---
 
  PDB_code:xxxx
  PDB_name:----
  PDB_date:XX-XXX-9-
  --------------------------------
  ATTENTION: atom:CG   GLU      AA 273  is missing in the structure
  ATTENTION: atom:CD   GLU      AA 273  is missing in the structure
  ATTENTION: atom:OE1  GLU      AA 273  is missing in the structure
  ATTENTION: atom:OE2  GLU      AA 273  is missing in the structure
  ATTENTION: atom:CG   LYS      AA 357  is missing in the structure
  ATTENTION: atom:CD   LYS      AA 357  is missing in the structure
  ATTENTION: atom:CE   LYS      AA 357  is missing in the structure
  ATTENTION: atom:NZ   LYS      AA 357  is missing in the structure
  ATTENTION: atom:CG   GLU      BB 332  is missing in the structure
  ATTENTION: atom:CD   GLU      BB 332  is missing in the structure
  ATTENTION: atom:OE1  GLU      BB 332  is missing in the structure
  ATTENTION: atom:OE2  GLU      BB 332  is missing in the structure
  ATTENTION: atom:CG   GLU      CC 332  is missing in the structure
  ATTENTION: atom:CD   GLU      CC 332  is missing in the structure
  ATTENTION: atom:OE1  GLU      CC 332  is missing in the structure
  ATTENTION: atom:OE2  GLU      CC 332  is missing in the structure
  ATTENTION: atom:CG   GLU      CC 409  is missing in the structure
  ATTENTION: atom:CD   GLU      CC 409  is missing in the structure
  ATTENTION: atom:OE1  GLU      CC 409  is missing in the structure
  ATTENTION: atom:OE2  GLU      CC 409  is missing in the structure
   ... and more ...
  Number of chains                  :       9
  Total number of monomers          :    2457
  Number of atoms                   :   15231
  Number of missing atoms           :      34
  Number of rebuilt atoms           :       0
  Number of unknown atoms           :       0
  Number of deleted atoms           :       0
 
  Number of bonds restraints    :   14944
  Number of angles restraints   :   20265
  Number of torsions restraints :   10207
  Number of chiralities         :    2264
  Number of planar groups       :    2649
 
 
 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     12.2126   0.0057   3.1322   9.8933   2.0125  28.9975   1.1663   0.5826 -11.5290
  C      2.3100  20.8439   1.0200  10.2075   1.5886   0.5687   0.8650  51.6512   0.2156
  O      3.0485  13.2771   2.2868   5.7011   1.5463   0.3239   0.8670  32.9089   0.2508
  S      6.9053   1.4679   5.2034  22.2151   1.4379   0.2536   1.5863  56.1720   0.8669
  P      6.4345   1.9067   4.1791  27.1570   1.7800   0.5260   1.4908  68.1645   1.1149
 
 
 Number of reflections in file      86348
 Number of reflection read          86347
 
 
     CGMAT cycle number =      1
 
    ****               Bond distance outliers               ****
 
Bond distance deviations from the ideal >10.000Sigma will be monitored
 
A  22 ASN C   . - A  23 GLY N   . mod.= 0.979 id.= 1.329 dev=  0.350 sig.= 0.014
A  23 GLY C   . - A  24 GLU N   . mod.= 1.144 id.= 1.329 dev=  0.185 sig.= 0.014
A  35 ASP C   . - A  36 LYS N   . mod.= 1.145 id.= 1.329 dev=  0.184 sig.= 0.014
A  68 LYS C   . - A  69 GLU N   . mod.= 0.958 id.= 1.329 dev=  0.371 sig.= 0.014
A  95 GLN C   . - A  96 GLN N   . mod.= 1.514 id.= 1.329 dev= -0.185 sig.= 0.014
A  97 GLY C   . - A  98 LYS N   . mod.= 0.404 id.= 1.329 dev=  0.925 sig.= 0.014
A  98 LYS C   . - A  99 PRO N   . mod.= 1.553 id.= 1.341 dev= -0.212 sig.= 0.016
A 101 ALA C   . - A 102 GLU N   . mod.= 0.919 id.= 1.329 dev=  0.410 sig.= 0.014
A 123 ARG C   . - A 124 ILE N   . mod.= 1.120 id.= 1.329 dev=  0.209 sig.= 0.014
A 124 ILE C   . - A 125 TYR N   . mod.= 1.140 id.= 1.329 dev=  0.189 sig.= 0.014
A 159 ALA C   . - A 160 MET N   . mod.= 0.566 id.= 1.329 dev=  0.763 sig.= 0.014
A 161 ILE C   . - A 162 THR N   . mod.= 1.624 id.= 1.329 dev= -0.295 sig.= 0.014
A 176 VAL C   . - A 177 LEU N   . mod.= 1.094 id.= 1.329 dev=  0.235 sig.= 0.014
A 192 GLU C   . - A 193 LEU N   . mod.= 1.097 id.= 1.329 dev=  0.232 sig.= 0.014
A 224 VAL C   . - A 225 ARG N   . mod.= 1.170 id.= 1.329 dev=  0.159 sig.= 0.014
A 225 ARG C   . - A 226 LYS N   . mod.= 1.008 id.= 1.329 dev=  0.321 sig.= 0.014
A 237 ARG C   . - A 238 GLN N   . mod.= 0.273 id.= 1.329 dev=  1.056 sig.= 0.014
A 238 GLN C   . - A 239 LEU N   . mod.= 1.088 id.= 1.329 dev=  0.241 sig.= 0.014
A 245 LYS C   . - A 246 ASP N   . mod.= 1.124 id.= 1.329 dev=  0.205 sig.= 0.014
A 253 GLU C   . - A 254 LEU N   . mod.= 1.049 id.= 1.329 dev=  0.280 sig.= 0.014
A 261 ILE C   . - A 262 VAL N   . mod.= 1.152 id.= 1.329 dev=  0.177 sig.= 0.014
A 263 PHE C   . - A 264 ASP N   . mod.= 0.385 id.= 1.329 dev=  0.944 sig.= 0.014
A 264 ASP C   . - A 265 ASP N   . mod.= 0.989 id.= 1.329 dev=  0.340 sig.= 0.014
A 268 LEU C   . - A 269 ASP N   . mod.= 1.168 id.= 1.329 dev=  0.161 sig.= 0.014
A 279 LYS C   . - A 280 PHE N   . mod.= 1.066 id.= 1.329 dev=  0.263 sig.= 0.014
A 280 PHE C   . - A 281 ARG N   . mod.= 0.774 id.= 1.329 dev=  0.555 sig.= 0.014
A 291 ASN C   . - A 292 ARG N   . mod.= 1.133 id.= 1.329 dev=  0.196 sig.= 0.014
A 315 HIS C   . - A 316 ILE N   . mod.= 0.906 id.= 1.329 dev=  0.423 sig.= 0.014
A 341 HIS C   . - A 342 ILE N   . mod.= 1.120 id.= 1.329 dev=  0.209 sig.= 0.014
A 346 LEU C   . - A 347 GLU N   . mod.= 0.231 id.= 1.329 dev=  1.098 sig.= 0.014
A 347 GLU C   . - A 348 LYS N   . mod.= 1.075 id.= 1.329 dev=  0.254 sig.= 0.014
A 357 LYS C   . - A 358 ALA N   . mod.= 1.158 id.= 1.329 dev=  0.171 sig.= 0.014
A 359 HIS C   . - A 360 GLU N   . mod.= 1.166 id.= 1.329 dev=  0.163 sig.= 0.014
A 396 LYS C   . - A 397 ASP N   . mod.= 1.116 id.= 1.329 dev=  0.213 sig.= 0.014
A 399 ALA C   . - A 400 ASP N   . mod.= 1.169 id.= 1.329 dev=  0.160 sig.= 0.014
A 407 ASP C   . - A 408 THR N   . mod.= 0.992 id.= 1.329 dev=  0.337 sig.= 0.014
A 408 THR C   . - A 409 GLU N   . mod.= 0.902 id.= 1.329 dev=  0.427 sig.= 0.014
A 409 GLU C   . - A 410 PHE N   . mod.= 1.180 id.= 1.329 dev=  0.149 sig.= 0.014
A 450 PHE C   . - A 451 GLY N   . mod.= 1.073 id.= 1.329 dev=  0.256 sig.= 0.014
B   0 LYS C   . - B   1 LEU N   . mod.= 1.129 id.= 1.329 dev=  0.200 sig.= 0.014
B  40 VAL C   . - B  41 PRO N   . mod.= 1.129 id.= 1.341 dev=  0.212 sig.= 0.016
B  67 ALA C   . - B  68 LYS N   . mod.= 1.487 id.= 1.329 dev= -0.158 sig.= 0.014
B  78 PHE C   . - B  79 LEU N   . mod.= 1.104 id.= 1.329 dev=  0.225 sig.= 0.014
B  82 MET C   . - B  83 GLU N   . mod.= 1.094 id.= 1.329 dev=  0.235 sig.= 0.014
B  83 GLU C   . - B  84 HIS N   . mod.= 1.102 id.= 1.329 dev=  0.227 sig.= 0.014
B  95 GLN C   . - B  96 GLN N   . mod.= 1.499 id.= 1.329 dev= -0.170 sig.= 0.014
B  96 GLN C   . - B  97 GLY N   . mod.= 1.148 id.= 1.329 dev=  0.181 sig.= 0.014
B  97 GLY C   . - B  98 LYS N   . mod.= 0.450 id.= 1.329 dev=  0.879 sig.= 0.014
B  98 LYS C   . - B  99 PRO N   . mod.= 1.595 id.= 1.341 dev= -0.254 sig.= 0.016
B 101 ALA C   . - B 102 GLU N   . mod.= 1.472 id.= 1.329 dev= -0.143 sig.= 0.014
B 123 ARG C   . - B 124 ILE N   . mod.= 1.129 id.= 1.329 dev=  0.200 sig.= 0.014
B 124 ILE C   . - B 125 TYR N   . mod.= 1.160 id.= 1.329 dev=  0.169 sig.= 0.014
B 127 ASP C   . - B 128 THR N   . mod.= 1.475 id.= 1.329 dev= -0.146 sig.= 0.014
B 128 THR C   . - B 129 ILE N   . mod.= 1.002 id.= 1.329 dev=  0.327 sig.= 0.014
B 131 GLY C   . - B 132 HIS N   . mod.= 1.049 id.= 1.329 dev=  0.280 sig.= 0.014
B 132 HIS C   . - B 133 GLN N   . mod.= 1.110 id.= 1.329 dev=  0.219 sig.= 0.014
B 159 ALA C   . - B 160 MET N   . mod.= 0.393 id.= 1.329 dev=  0.936 sig.= 0.014
B 161 ILE C   . - B 162 THR N   . mod.= 1.583 id.= 1.329 dev= -0.254 sig.= 0.014
B 162 THR C   . - B 163 ARG N   . mod.= 1.516 id.= 1.329 dev= -0.187 sig.= 0.014
B 181 SER C   . - B 182 GLN N   . mod.= 0.982 id.= 1.329 dev=  0.347 sig.= 0.014
B 192 GLU C   . - B 193 LEU N   . mod.= 1.170 id.= 1.329 dev=  0.159 sig.= 0.014
B 209 GLY C   . - B 210 SER N   . mod.= 1.053 id.= 1.329 dev=  0.276 sig.= 0.014
B 210 SER C   . - B 211 ALA N   . mod.= 1.166 id.= 1.329 dev=  0.163 sig.= 0.014
B 224 VAL C   . - B 225 ARG N   . mod.= 1.188 id.= 1.329 dev=  0.141 sig.= 0.014
B 225 ARG C   . - B 226 LYS N   . mod.= 1.008 id.= 1.329 dev=  0.321 sig.= 0.014
B 290 ALA C   . - B 291 ASN N   . mod.= 1.015 id.= 1.329 dev=  0.314 sig.= 0.014
B 312 SER C   . - B 313 LYS N   . mod.= 1.134 id.= 1.329 dev=  0.195 sig.= 0.014
B 321 ASP C   . - B 322 ASN N   . mod.= 1.069 id.= 1.329 dev=  0.260 sig.= 0.014
B 346 LEU C   . - B 347 GLU N   . mod.= 1.092 id.= 1.329 dev=  0.237 sig.= 0.014
B 372 VAL C   . - B 373 ASP N   . mod.= 1.067 id.= 1.329 dev=  0.262 sig.= 0.014
B 378 ALA C   . - B 379 LYS N   . mod.= 0.557 id.= 1.329 dev=  0.772 sig.= 0.014
B 380 VAL C   . - B 381 SER N   . mod.= 0.427 id.= 1.329 dev=  0.902 sig.= 0.014
B 381 SER C   . - B 382 LYS N   . mod.= 1.173 id.= 1.329 dev=  0.156 sig.= 0.014
B 391 PRO C   . - B 392 LEU N   . mod.= 1.091 id.= 1.329 dev=  0.238 sig.= 0.014
B 394 ARG C   . - B 395 PHE N   . mod.= 0.939 id.= 1.329 dev=  0.390 sig.= 0.014
B 437 GLY C   . - B 438 ILE N   . mod.= 1.101 id.= 1.329 dev=  0.228 sig.= 0.014
C   0 LYS C   . - C   1 LEU N   . mod.= 0.234 id.= 1.329 dev=  1.095 sig.= 0.014
C   1 LEU C   . - C   2 ASN N   . mod.= 1.472 id.= 1.329 dev= -0.143 sig.= 0.014
C  23 GLY C   . - C  24 GLU N   . mod.= 0.662 id.= 1.329 dev=  0.667 sig.= 0.014
C  34 GLY C   . - C  35 ASP N   . mod.= 1.140 id.= 1.329 dev=  0.189 sig.= 0.014
C  40 VAL C   . - C  41 PRO N   . mod.= 1.063 id.= 1.341 dev=  0.278 sig.= 0.016
C  52 ILE C   . - C  53 ASP N   . mod.= 0.944 id.= 1.329 dev=  0.385 sig.= 0.014
C  53 ASP C   . - C  54 ALA N   . mod.= 1.174 id.= 1.329 dev=  0.155 sig.= 0.014
C  56 ASN C   . - C  57 ARG N   . mod.= 0.479 id.= 1.329 dev=  0.850 sig.= 0.014
C  68 LYS C   . - C  69 GLU N   . mod.= 0.882 id.= 1.329 dev=  0.447 sig.= 0.014
C  78 PHE C   . - C  79 LEU N   . mod.= 1.096 id.= 1.329 dev=  0.233 sig.= 0.014
C  79 LEU C   . - C  80 LEU N   . mod.= 0.222 id.= 1.329 dev=  1.107 sig.= 0.014
C 101 ALA C   . - C 102 GLU N   . mod.= 0.956 id.= 1.329 dev=  0.373 sig.= 0.014
C 102 GLU C   . - C 103 ALA N   . mod.= 1.172 id.= 1.329 dev=  0.157 sig.= 0.014
C 123 ARG C   . - C 124 ILE N   . mod.= 1.085 id.= 1.329 dev=  0.244 sig.= 0.014
C 124 ILE C   . - C 125 TYR N   . mod.= 1.118 id.= 1.329 dev=  0.211 sig.= 0.014
C 134 ALA C   . - C 135 ASP N   . mod.= 1.101 id.= 1.329 dev=  0.228 sig.= 0.014
C 135 ASP C   . - C 136 LYS N   . mod.= 0.975 id.= 1.329 dev=  0.354 sig.= 0.014
C 161 ILE C   . - C 162 THR N   . mod.= 1.583 id.= 1.329 dev= -0.254 sig.= 0.014
C 177 LEU C   . - C 178 LYS N   . mod.= 1.163 id.= 1.329 dev=  0.166 sig.= 0.014
C 178 LYS C   . - C 179 PRO N   . mod.= 1.179 id.= 1.341 dev=  0.162 sig.= 0.016
C 191 ALA C   . - C 192 GLU N   . mod.= 1.097 id.= 1.329 dev=  0.232 sig.= 0.014
C 192 GLU C   . - C 193 LEU N   . mod.= 0.851 id.= 1.329 dev=  0.478 sig.= 0.014
C 209 GLY C   . - C 210 SER N   . mod.= 1.156 id.= 1.329 dev=  0.173 sig.= 0.014
C 210 SER C   . - C 211 ALA N   . mod.= 1.173 id.= 1.329 dev=  0.156 sig.= 0.014
C 233 THR C   . - C 234 GLU N   . mod.= 0.820 id.= 1.329 dev=  0.509 sig.= 0.014
C 234 GLU C   . - C 235 ILE N   . mod.= 1.033 id.= 1.329 dev=  0.296 sig.= 0.014
C 249 LYS C   . - C 250 VAL N   . mod.= 1.116 id.= 1.329 dev=  0.213 sig.= 0.014
C 253 GLU C   . - C 254 LEU N   . mod.= 1.092 id.= 1.329 dev=  0.237 sig.= 0.014
C 272 VAL C   . - C 273 GLU N   . mod.= 1.076 id.= 1.329 dev=  0.253 sig.= 0.014
C 279 LYS C   . - C 280 PHE N   . mod.= 1.014 id.= 1.329 dev=  0.315 sig.= 0.014
C 280 PHE C   . - C 281 ARG N   . mod.= 0.919 id.= 1.329 dev=  0.410 sig.= 0.014
C 290 ALA C   . - C 291 ASN N   . mod.= 0.704 id.= 1.329 dev=  0.625 sig.= 0.014
C 291 ASN C   . - C 292 ARG N   . mod.= 1.142 id.= 1.329 dev=  0.187 sig.= 0.014
C 304 ALA C   . - C 305 GLU N   . mod.= 0.403 id.= 1.329 dev=  0.926 sig.= 0.014
C 332 GLU C   . - C 333 LYS N   . mod.= 0.742 id.= 1.329 dev=  0.587 sig.= 0.014
C 333 LYS C   . - C 334 ALA N   . mod.= 0.916 id.= 1.329 dev=  0.413 sig.= 0.014
C 336 ALA C   . - C 337 LYS N   . mod.= 0.714 id.= 1.329 dev=  0.615 sig.= 0.014
C 337 LYS C   . - C 338 VAL N   . mod.= 0.997 id.= 1.329 dev=  0.332 sig.= 0.014
C 339 GLU C   . - C 340 GLU N   . mod.= 0.978 id.= 1.329 dev=  0.351 sig.= 0.014
C 341 HIS C   . - C 342 ILE N   . mod.= 0.961 id.= 1.329 dev=  0.368 sig.= 0.014
C 376 ALA C   . - C 377 ASN N   . mod.= 1.121 id.= 1.329 dev=  0.208 sig.= 0.014
C 377 ASN C   . - C 378 ALA N   . mod.= 0.912 id.= 1.329 dev=  0.417 sig.= 0.014
C 378 ALA C   . - C 379 LYS N   . mod.= 0.625 id.= 1.329 dev=  0.704 sig.= 0.014
C 396 LYS C   . - C 397 ASP N   . mod.= 1.125 id.= 1.329 dev=  0.204 sig.= 0.014
C 400 ASP C   . - C 401 VAL N   . mod.= 1.003 id.= 1.329 dev=  0.326 sig.= 0.014
C 473 ILE C   . - C 474 LYS N   . mod.= 1.177 id.= 1.329 dev=  0.152 sig.= 0.014
D   2 LEU C   . - D   3 ASN N   . mod.= 0.435 id.= 1.329 dev=  0.894 sig.= 0.014
D   3 ASN C   . - D   4 ASP N   . mod.= 1.183 id.= 1.329 dev=  0.146 sig.= 0.014
D   6 ASN C   . - D   7 LEU N   . mod.= 0.788 id.= 1.329 dev=  0.541 sig.= 0.014
D  22 ASN C   . - D  23 ASN N   . mod.= 0.908 id.= 1.329 dev=  0.421 sig.= 0.014
D  23 ASN C   . - D  24 GLY N   . mod.= 0.922 id.= 1.329 dev=  0.407 sig.= 0.014
D  36 ASP C   . - D  37 LYS N   . mod.= 1.120 id.= 1.329 dev=  0.209 sig.= 0.014
D  69 LYS C   . - D  70 GLU N   . mod.= 1.000 id.= 1.329 dev=  0.329 sig.= 0.014
D 102 ALA C   . - D 103 GLU N   . mod.= 1.548 id.= 1.329 dev= -0.219 sig.= 0.014
D 103 GLU C   . - D 104 ALA N   . mod.= 1.167 id.= 1.329 dev=  0.162 sig.= 0.014
D 124 ARG C   . - D 125 ILE N   . mod.= 1.111 id.= 1.329 dev=  0.218 sig.= 0.014
D 125 ILE C   . - D 126 TYR N   . mod.= 1.171 id.= 1.329 dev=  0.158 sig.= 0.014
D 178 LEU C   . - D 179 LYS N   . mod.= 1.133 id.= 1.329 dev=  0.196 sig.= 0.014
D 179 LYS C   . - D 180 PRO N   . mod.= 1.045 id.= 1.341 dev=  0.296 sig.= 0.016
D 182 SER C   . - D 183 GLN N   . mod.= 1.126 id.= 1.329 dev=  0.203 sig.= 0.014
D 193 GLU C   . - D 194 LEU N   . mod.= 1.019 id.= 1.329 dev=  0.310 sig.= 0.014
D 225 VAL C   . - D 226 ARG N   . mod.= 1.074 id.= 1.329 dev=  0.255 sig.= 0.014
D 226 ARG C   . - D 227 LYS N   . mod.= 1.106 id.= 1.329 dev=  0.223 sig.= 0.014
D 235 GLU C   . - D 236 ILE N   . mod.= 1.118 id.= 1.329 dev=  0.211 sig.= 0.014
D 254 GLU C   . - D 255 LEU N   . mod.= 1.146 id.= 1.329 dev=  0.183 sig.= 0.014
D 269 LEU C   . - D 270 ASP N   . mod.= 0.478 id.= 1.329 dev=  0.851 sig.= 0.014
D 280 LYS C   . - D 281 PHE N   . mod.= 0.969 id.= 1.329 dev=  0.360 sig.= 0.014
D 292 ASN C   . - D 293 ARG N   . mod.= 1.185 id.= 1.329 dev=  0.144 sig.= 0.014
D 312 MET C   . - D 313 SER N   . mod.= 0.348 id.= 1.329 dev=  0.981 sig.= 0.014
D 313 SER C   . - D 314 LYS N   . mod.= 0.664 id.= 1.329 dev=  0.665 sig.= 0.014
D 322 ASP C   . - D 323 ASP N   . mod.= 0.234 id.= 1.329 dev=  1.095 sig.= 0.014
D 340 GLU C   . - D 341 GLU N   . mod.= 1.158 id.= 1.329 dev=  0.171 sig.= 0.014
D 358 LYS C   . - D 359 ALA N   . mod.= 1.136 id.= 1.329 dev=  0.193 sig.= 0.014
D 362 ARG C   . - D 363 GLY N   . mod.= 1.010 id.= 1.329 dev=  0.319 sig.= 0.014
D 379 ALA C   . - D 380 LYS N   . mod.= 0.762 id.= 1.329 dev=  0.567 sig.= 0.014
D 380 LYS C   . - D 381 VAL N   . mod.= 1.107 id.= 1.329 dev=  0.222 sig.= 0.014
D 409 THR C   . - D 410 GLU N   . mod.= 0.582 id.= 1.329 dev=  0.747 sig.= 0.014
D 410 GLU C   . - D 411 PHE N   . mod.= 1.171 id.= 1.329 dev=  0.158 sig.= 0.014
D 438 GLY C   . - D 439 ILE N   . mod.= 1.142 id.= 1.329 dev=  0.187 sig.= 0.014
 
    ****                Bond angle outliers                 ****
 
Bond angle deviations from the ideal >10.000Sigma will be monitored
 
A  22 ASN O     - A  23 GLY N     mod.=  98.48 id.= 123.00 dev= 24.518 sig.=  1.600
A  22 ASN CA    - A  23 GLY N     mod.= 143.98 id.= 116.20 dev=-27.777 sig.=  2.000
A  70 ARG O     - A  71 ALA N     mod.= 106.86 id.= 123.00 dev= 16.141 sig.=  1.600
A  95 GLN O     - A  96 GLN N     mod.= 102.37 id.= 123.00 dev= 20.626 sig.=  1.600
A  95 GLN C     - A  96 GLN CA    mod.= 148.16 id.= 121.70 dev=-26.463 sig.=  1.800
A  97 GLY O     - A  98 LYS N     mod.=  91.08 id.= 123.00 dev= 31.916 sig.=  1.600
A 159 ALA O     - A 160 MET N     mod.=  33.50 id.= 123.00 dev= 89.505 sig.=  1.600
A 159 ALA CA    - A 160 MET N     mod.= 138.57 id.= 116.20 dev=-22.368 sig.=  2.000
A 176 VAL C     - A 177 LEU CA    mod.= 140.72 id.= 121.70 dev=-19.022 sig.=  1.800
A 237 ARG O     - A 238 GLN N     mod.=  49.39 id.= 123.00 dev= 73.612 sig.=  1.600
A 237 ARG CA    - A 238 GLN N     mod.= 163.32 id.= 116.20 dev=-47.119 sig.=  2.000
A 238 GLN O     - A 239 LEU N     mod.= 103.43 id.= 123.00 dev= 19.573 sig.=  1.600
A 252 LEU C     - A 253 GLU CA    mod.= 142.10 id.= 121.70 dev=-20.404 sig.=  1.800
A 253 GLU O     - A 254 LEU N     mod.= 106.54 id.= 123.00 dev= 16.464 sig.=  1.600
A 263 PHE O     - A 264 ASP N     mod.=  84.13 id.= 123.00 dev= 38.867 sig.=  1.600
A 263 PHE CA    - A 264 ASP N     mod.=  62.53 id.= 116.20 dev= 53.669 sig.=  2.000
A 263 PHE C     - A 264 ASP CA    mod.=  47.41 id.= 121.70 dev= 74.286 sig.=  1.800
A 264 ASP O     - A 265 ASP N     mod.=  92.50 id.= 123.00 dev= 30.503 sig.=  1.600
A 264 ASP CA    - A 265 ASP N     mod.= 146.32 id.= 116.20 dev=-30.118 sig.=  2.000
A 264 ASP C     - A 265 ASP CA    mod.= 141.47 id.= 121.70 dev=-19.767 sig.=  1.800
A 280 PHE O     - A 281 ARG N     mod.=  88.26 id.= 123.00 dev= 34.743 sig.=  1.600
A 280 PHE CA    - A 281 ARG N     mod.= 150.58 id.= 116.20 dev=-34.378 sig.=  2.000
A 280 PHE C     - A 281 ARG CA    mod.= 170.42 id.= 121.70 dev=-48.720 sig.=  1.800
A 408 THR O     - A 409 GLU N     mod.=  87.78 id.= 123.00 dev= 35.216 sig.=  1.600
A 408 THR CA    - A 409 GLU N     mod.= 151.23 id.= 116.20 dev=-35.030 sig.=  2.000
A 408 THR C     - A 409 GLU CA    mod.= 174.20 id.= 121.70 dev=-52.503 sig.=  1.800
A 450 PHE O     - A 451 GLY N     mod.=  98.12 id.= 123.00 dev= 24.877 sig.=  1.600
A 450 PHE CA    - A 451 GLY N     mod.= 140.71 id.= 116.20 dev=-24.511 sig.=  2.000
A 463 SER CB    - A 463 SER C     mod.=  78.91 id.= 110.10 dev= 31.190 sig.=  1.900
A 463 SER N     - A 463 SER C     mod.= 157.35 id.= 111.20 dev=-46.147 sig.=  2.800
A 464 LYS N     - A 464 LYS CB    mod.= 141.04 id.= 110.50 dev=-30.540 sig.=  1.700
B   0 LYS O     - B   1 LEU N     mod.= 105.59 id.= 123.00 dev= 17.408 sig.=  1.600
B  39 SER C     - B  40 VAL CA    mod.= 142.72 id.= 121.70 dev=-21.022 sig.=  1.800
B  95 GLN O     - B  96 GLN N     mod.= 101.76 id.= 123.00 dev= 21.242 sig.=  1.600
B  95 GLN CA    - B  96 GLN N     mod.= 136.66 id.= 116.20 dev=-20.457 sig.=  2.000
B  95 GLN C     - B  96 GLN CA    mod.= 149.41 id.= 121.70 dev=-27.712 sig.=  1.800
B  97 GLY O     - B  98 LYS N     mod.= 101.29 id.= 123.00 dev= 21.709 sig.=  1.600
B 159 ALA O     - B 160 MET N     mod.=  25.59 id.= 123.00 dev= 97.406 sig.=  1.600
B 159 ALA C     - B 160 MET CA    mod.=  91.73 id.= 121.70 dev= 29.974 sig.=  1.800
B 210 SER O     - B 211 ALA N     mod.= 102.72 id.= 123.00 dev= 20.281 sig.=  1.600
B 210 SER CA    - B 211 ALA N     mod.= 136.75 id.= 116.20 dev=-20.553 sig.=  2.000
B 380 VAL O     - B 381 SER N     mod.= 156.65 id.= 123.00 dev=-33.653 sig.=  1.600
B 380 VAL CA    - B 381 SER N     mod.=  81.38 id.= 116.20 dev= 34.820 sig.=  2.000
B 381 SER O     - B 382 LYS N     mod.=  83.06 id.= 123.00 dev= 39.942 sig.=  1.600
B 381 SER CA    - B 382 LYS N     mod.= 152.93 id.= 116.20 dev=-36.733 sig.=  2.000
B 381 SER C     - B 382 LYS CA    mod.= 157.50 id.= 121.70 dev=-35.803 sig.=  1.800
B 393 PHE O     - B 394 ARG N     mod.=  99.06 id.= 123.00 dev= 23.939 sig.=  1.600
B 393 PHE CA    - B 394 ARG N     mod.= 139.71 id.= 116.20 dev=-23.509 sig.=  2.000
B 393 PHE C     - B 394 ARG CA    mod.= 151.73 id.= 121.70 dev=-30.028 sig.=  1.800
B 394 ARG O     - B 395 PHE N     mod.= 101.98 id.= 123.00 dev= 21.016 sig.=  1.600
B 394 ARG CA    - B 395 PHE N     mod.= 137.66 id.= 116.20 dev=-21.459 sig.=  2.000
C   0 LYS O     - C   1 LEU N     mod.=  72.50 id.= 123.00 dev= 50.502 sig.=  1.600
C   0 LYS CA    - C   1 LEU N     mod.=  57.92 id.= 116.20 dev= 58.281 sig.=  2.000
C   0 LYS C     - C   1 LEU CA    mod.=  34.58 id.= 121.70 dev= 87.125 sig.=  1.800
C   1 LEU O     - C   2 ASN N     mod.=  89.07 id.= 123.00 dev= 33.933 sig.=  1.600
C   1 LEU CA    - C   2 ASN N     mod.= 147.07 id.= 116.20 dev=-30.872 sig.=  2.000
C   1 LEU C     - C   2 ASN CA    mod.= 143.02 id.= 121.70 dev=-21.322 sig.=  1.800
C  23 GLY O     - C  24 GLU N     mod.=  98.94 id.= 123.00 dev= 24.058 sig.=  1.600
C  23 GLY CA    - C  24 GLU N     mod.= 140.46 id.= 116.20 dev=-24.265 sig.=  2.000
C  23 GLY C     - C  24 GLU CA    mod.= 156.22 id.= 121.70 dev=-34.519 sig.=  1.800
C  24 GLU O     - C  25 ALA N     mod.=  87.46 id.= 123.00 dev= 35.542 sig.=  1.600
C  24 GLU CA    - C  25 ALA N     mod.= 145.41 id.= 116.20 dev=-29.210 sig.=  2.000
C  24 GLU C     - C  25 ALA CA    mod.= 142.94 id.= 121.70 dev=-21.244 sig.=  1.800
C  56 ASN O     - C  57 ARG N     mod.= 100.96 id.= 123.00 dev= 22.042 sig.=  1.600
C  70 ARG O     - C  71 ALA N     mod.= 104.68 id.= 123.00 dev= 18.318 sig.=  1.600
C  79 LEU O     - C  80 LEU N     mod.=  71.87 id.= 123.00 dev= 51.133 sig.=  1.600
C  79 LEU C     - C  80 LEU CA    mod.= 102.18 id.= 121.70 dev= 19.518 sig.=  1.800
C 135 ASP O     - C 136 LYS N     mod.=  99.00 id.= 123.00 dev= 24.001 sig.=  1.600
C 135 ASP CA    - C 136 LYS N     mod.= 139.05 id.= 116.20 dev=-22.848 sig.=  2.000
C 233 THR C     - C 234 GLU CA    mod.= 139.70 id.= 121.70 dev=-18.002 sig.=  1.800
C 250 VAL O     - C 251 SER N     mod.= 103.83 id.= 123.00 dev= 19.170 sig.=  1.600
C 272 VAL C     - C 273 GLU CA    mod.= 140.41 id.= 121.70 dev=-18.708 sig.=  1.800
C 280 PHE O     - C 281 ARG N     mod.=  89.97 id.= 123.00 dev= 33.031 sig.=  1.600
C 280 PHE CA    - C 281 ARG N     mod.= 149.37 id.= 116.20 dev=-33.166 sig.=  2.000
C 280 PHE C     - C 281 ARG CA    mod.= 167.73 id.= 121.70 dev=-46.027 sig.=  1.800
C 291 ASN O     - C 292 ARG N     mod.=  81.12 id.= 123.00 dev= 41.883 sig.=  1.600
C 291 ASN CA    - C 292 ARG N     mod.= 157.66 id.= 116.20 dev=-41.455 sig.=  2.000
C 291 ASN C     - C 292 ARG CA    mod.= 151.70 id.= 121.70 dev=-29.996 sig.=  1.800
C 304 ALA O     - C 305 GLU N     mod.=  99.28 id.= 123.00 dev= 23.715 sig.=  1.600
C 304 ALA CA    - C 305 GLU N     mod.= 140.57 id.= 116.20 dev=-24.365 sig.=  2.000
C 304 ALA C     - C 305 GLU CA    mod.= 164.14 id.= 121.70 dev=-42.444 sig.=  1.800
C 332 GLU O     - C 333 LYS N     mod.= 141.45 id.= 123.00 dev=-18.452 sig.=  1.600
C 333 LYS O     - C 334 ALA N     mod.= 104.07 id.= 123.00 dev= 18.928 sig.=  1.600
D   2 LEU O     - D   3 ASN N     mod.= 141.71 id.= 123.00 dev=-18.711 sig.=  1.600
D   2 LEU CA    - D   3 ASN N     mod.=  22.98 id.= 116.20 dev= 93.221 sig.=  2.000
D   2 LEU C     - D   3 ASN CA    mod.=  41.93 id.= 121.70 dev= 79.771 sig.=  1.800
D   3 ASN O     - D   4 ASP N     mod.=  84.44 id.= 123.00 dev= 38.564 sig.=  1.600
D   3 ASN CA    - D   4 ASP N     mod.= 157.84 id.= 116.20 dev=-41.641 sig.=  2.000
D   3 ASN C     - D   4 ASP CA    mod.= 142.28 id.= 121.70 dev=-20.581 sig.=  1.800
D   4 ASP O     - D   5 SER N     mod.= 105.91 id.= 123.00 dev= 17.094 sig.=  1.600
D   4 ASP CA    - D   5 SER N     mod.= 137.21 id.= 116.20 dev=-21.009 sig.=  2.000
D  22 ASN O     - D  23 ASN N     mod.= 139.74 id.= 123.00 dev=-16.740 sig.=  1.600
D  23 ASN O     - D  24 GLY N     mod.= 101.48 id.= 123.00 dev= 21.522 sig.=  1.600
D  23 ASN CA    - D  24 GLY N     mod.= 137.73 id.= 116.20 dev=-21.533 sig.=  2.000
D  23 ASN C     - D  24 GLY CA    mod.= 141.03 id.= 121.70 dev=-19.329 sig.=  1.800
D  71 ARG O     - D  72 ALA N     mod.= 104.33 id.= 123.00 dev= 18.668 sig.=  1.600
D  96 GLN O     - D  97 GLN N     mod.= 105.11 id.= 123.00 dev= 17.890 sig.=  1.600
D  96 GLN C     - D  97 GLN CA    mod.= 151.84 id.= 121.70 dev=-30.140 sig.=  1.800
D 179 LYS O     - D 180 PRO N     mod.= 103.85 id.= 123.00 dev= 19.150 sig.=  1.600
D 269 LEU O     - D 270 ASP N     mod.=  19.69 id.= 123.00 dev=103.309 sig.=  1.600
D 269 LEU C     - D 270 ASP CA    mod.=  86.81 id.= 121.70 dev= 34.893 sig.=  1.800
D 280 LYS O     - D 281 PHE N     mod.=  99.11 id.= 123.00 dev= 23.887 sig.=  1.600
D 280 LYS CA    - D 281 PHE N     mod.= 140.86 id.= 116.20 dev=-24.655 sig.=  2.000
D 281 PHE O     - D 282 ARG N     mod.= 102.46 id.= 123.00 dev= 20.541 sig.=  1.600
D 281 PHE CA    - D 282 ARG N     mod.= 136.97 id.= 116.20 dev=-20.768 sig.=  2.000
D 281 PHE C     - D 282 ARG CA    mod.= 150.60 id.= 121.70 dev=-28.903 sig.=  1.800
D 312 MET O     - D 313 SER N     mod.= 153.65 id.= 123.00 dev=-30.646 sig.=  1.600
D 312 MET CA    - D 313 SER N     mod.=  82.27 id.= 116.20 dev= 33.933 sig.=  2.000
D 312 MET C     - D 313 SER CA    mod.= 100.69 id.= 121.70 dev= 21.015 sig.=  1.800
D 313 SER O     - D 314 LYS N     mod.=  83.89 id.= 123.00 dev= 39.106 sig.=  1.600
D 313 SER CA    - D 314 LYS N     mod.= 147.73 id.= 116.20 dev=-31.526 sig.=  2.000
D 322 ASP O     - D 323 ASP N     mod.=  73.42 id.= 123.00 dev= 49.582 sig.=  1.600
D 322 ASP CA    - D 323 ASP N     mod.= 150.43 id.= 116.20 dev=-34.225 sig.=  2.000
D 322 ASP C     - D 323 ASP CA    mod.= 140.04 id.= 121.70 dev=-18.335 sig.=  1.800
D 358 LYS O     - D 359 ALA N     mod.=  99.28 id.= 123.00 dev= 23.716 sig.=  1.600
D 358 LYS CA    - D 359 ALA N     mod.= 140.62 id.= 116.20 dev=-24.418 sig.=  2.000
D 361 GLU O     - D 362 ARG N     mod.= 140.32 id.= 123.00 dev=-17.323 sig.=  1.600
D 361 GLU C     - D 362 ARG CA    mod.= 103.47 id.= 121.70 dev= 18.233 sig.=  1.800
D 379 ALA O     - D 380 LYS N     mod.= 141.30 id.= 123.00 dev=-18.295 sig.=  1.600
D 379 ALA C     - D 380 LYS CA    mod.= 102.38 id.= 121.70 dev= 19.324 sig.=  1.800
D 380 LYS O     - D 381 VAL N     mod.= 103.99 id.= 123.00 dev= 19.012 sig.=  1.600
D 409 THR C     - D 410 GLU CA    mod.= 144.71 id.= 121.70 dev=-23.007 sig.=  1.800
D 410 GLU O     - D 411 PHE N     mod.= 106.49 id.= 123.00 dev= 16.512 sig.=  1.600
 
    ****               Torsion angle outliers               ****
 
Torsion angle deviations from the ideal >10.000Sigma will be monitored
 
A 280 PHE CA    - A 281 ARG CA    mod.= 113.37 id.= 180.00 per.= 1 dev=  66.63 sig.=   5.00
D   2 LEU CA    - D   3 ASN CA    mod.=-162.72 id.=   0.00 per.= 1 dev= 162.72 sig.=   5.00
D   3 ASN CA    - D   4 ASP CA    mod.= 122.73 id.= 180.00 per.= 1 dev=  57.27 sig.=   5.00
D   4 ASP CA    - D   5 SER CA    mod.=-176.34 id.=   0.00 per.= 1 dev= 176.34 sig.=   5.00
D 134 GLN CA    - D 135 ALA CA    mod.=-165.55 id.=   0.00 per.= 1 dev= 165.55 sig.=   5.00
D 322 ASP CA    - D 323 ASP CA    mod.=-123.11 id.= 180.00 per.= 1 dev= -56.89 sig.=   5.00
D 355 CYS CA    - D 356 GLY CA    mod.=-160.03 id.=   0.00 per.= 1 dev= 160.03 sig.=   5.00
D 362 ARG CA    - D 363 GLY CA    mod.=-173.75 id.=   0.00 per.= 1 dev= 173.75 sig.=   5.00
 
    ****               Chiral volume outliers               ****
 
Chiral volume deviations from the ideal >10.000Sigma will be monitored
 
C 134 ALA CA    mod.=   2.29 id.=  -2.48 dev= -4.764 sig.=  0.200
D   1 LYS CA    mod.=   2.34 id.=  -2.56 dev= -4.902 sig.=  0.200
 
    ****      Large deviation of atoms from planarity       ****
 
Deviations from the planarity >10.000Sigma will be monitored
Atom: B  96 GLN C     deviation=  -0.20 sigma.=   0.02
 
 w_average   0.4083305    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   4.940000      Angstrom^2 for B
 
 
 special position -----------   2.587965    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.045     0.022
Bond angles  : refined atoms                  20265     3.492     1.980
Torsion angles, period  1. refined             1920    11.685     5.000
Torsion angles, period  2. refined              637    35.660    24.568
Torsion angles, period  3. refined             2451    14.221    15.000
Torsion angles, period  4. refined               91    15.362    15.000
Chiral centres: refined atoms                  2264     0.177     0.200
Planar groups: refined atoms                  11299     0.011     0.020
VDW repulsions: refined atoms                  7494     0.221     0.200
VDW; torsion: refined atoms                   10326     0.320     0.200
HBOND: refined atoms                            734     0.141     0.200
VDW repulsions; symmetry: refined atoms          44     0.220     0.200
HBOND; symmetry: refined atoms                   10     0.164     0.200
M. chain bond B values: refined atoms          9508     0.663     1.500
M. chain angle B values: refined atoms        15104     1.004     2.000
S. chain bond B values: refined atoms          5436     1.326     3.000
S. chain angle B values: refined atoms         5161     2.168     4.500
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    0.989, B  =   4.720
Babinet"s bulk solvent: scale =    0.366, B  =  71.321
Partial structure    1: scale =    0.333, B  =   1.945
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.005    1047  96.46  1030.4   980.0  0.19  0.18      44  1006.9   976.2  0.21  0.20
 0.014    1774 100.00  1217.3  1183.4  0.14  0.13     111  1082.9  1043.6  0.16  0.14
 0.024    2279 100.00   879.5   876.3  0.19  0.16     111   775.3   768.2  0.26  0.22
 0.033    2634 100.00  1004.5   986.8  0.17  0.15     155  1031.3  1032.6  0.21  0.18
 0.043    2937 100.00  1254.4  1217.6  0.14  0.13     169  1188.1  1164.3  0.19  0.17
 0.052    3274 100.00  1333.5  1287.8  0.14  0.12     176  1317.0  1290.0  0.17  0.16
 0.061    3540 100.00  1228.9  1189.0  0.15  0.13     177  1108.2  1066.6  0.21  0.19
 0.071    3795 100.00  1150.9  1104.0  0.15  0.13     195  1097.9  1062.4  0.22  0.19
 0.080    4024  99.98  1051.3  1002.3  0.16  0.13     209  1124.9  1095.5  0.22  0.19
 0.090    4110  98.00   932.4   894.9  0.18  0.15     245   952.8   907.5  0.23  0.19
 0.099    4131  92.36   816.4   780.4  0.19  0.16     194   845.4   809.3  0.26  0.23
 0.109    3916  84.66   752.5   718.7  0.20  0.17     211   732.9   713.1  0.26  0.22
 0.118    3711  77.05   665.2   628.1  0.21  0.18     207   706.7   656.2  0.28  0.25
 0.128    3848  76.53   618.8   588.9  0.22  0.19     189   639.6   588.1  0.31  0.28
 0.137    3986  76.80   592.1   552.4  0.22  0.19     206   559.1   509.6  0.31  0.29
 0.147    4114  76.60   563.1   528.8  0.22  0.19     200   537.7   531.5  0.29  0.25
 0.156    4249  76.78   523.1   492.9  0.23  0.20     216   509.1   484.5  0.29  0.27
 0.165    4360  76.99   483.9   454.6  0.24  0.21     231   483.5   445.4  0.31  0.28
 0.175    4500  76.87   469.6   434.4  0.24  0.22     225   469.1   433.0  0.30  0.28
 0.184    4599  77.17   447.9   411.3  0.24  0.23     246   436.6   402.3  0.29  0.27
$$
 
    ****            Fom and SigmaA vs resolution            ****
 
 $TABLE: Cycle    1. Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 $$
 $$
  0.0048   699   0.838   348   0.737  1047   0.804  0.627
  0.0142  1398   0.886   376   0.811  1774   0.870  0.693
  0.0237  1888   0.832   391   0.747  2279   0.818  0.748
  0.0331  2254   0.871   380   0.766  2634   0.856  0.791
  0.0426  2568   0.918   369   0.800  2937   0.903  0.824
  0.0520  2891   0.925   383   0.869  3274   0.918  0.849
  0.0615  3164   0.920   376   0.862  3540   0.914  0.869
  0.0709  3409   0.915   386   0.858  3795   0.909  0.883
  0.0804  3632   0.909   392   0.828  4024   0.901  0.893
  0.0898  3761   0.895   349   0.803  4110   0.887  0.901
  0.0993  3819   0.876   312   0.782  4131   0.869  0.906
  0.1087  3656   0.859   260   0.805  3916   0.856  0.909
  0.1182  3485   0.837   226   0.729  3711   0.831  0.911
  0.1276  3628   0.826   220   0.726  3848   0.820  0.912
  0.1371  3741   0.818   245   0.758  3986   0.814  0.911
  0.1465  3881   0.815   233   0.730  4114   0.810  0.910
  0.1560  4010   0.805   239   0.724  4249   0.800  0.909
  0.1654  4127   0.789   233   0.664  4360   0.782  0.907
  0.1749  4268   0.787   232   0.710  4500   0.783  0.904
  0.1843  4360   0.781   239   0.710  4599   0.777  0.902
 $$
Resolution limits                    =    166.667     2.300
Number of used reflections           =      70828
Percentage observed                  =    86.3319
Percentage of free reflections       =     4.9862
Overall R factor                     =     0.1827
Free R factor                        =     0.2412
Overall weighted R factor            =     0.1465
Free weighted R factor               =     0.1922
Overall correlation coefficient      =     0.9398
Free correlation coefficient         =     0.8904
Cruickshanks DPI for coordinate error=     0.5522
DPI based on free R factor           =     0.2745
Overall figure of merit              =     0.8441
ML based su of positional parameters =     0.1830
ML based su of thermal parameters    =     7.6676
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =      2
 
 w_average   0.4105629    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   4.960000      Angstrom^2 for B
 
 
 special position -----------   2.582603    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.015     0.022
Bond angles  : refined atoms                  20265     2.344     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.187, B  =   3.199
Babinet"s bulk solvent: scale =    0.462, B  =  45.804
Partial structure    1: scale =    0.335, B  =   5.690
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1753
Free R factor                        =     0.2369
Overall figure of merit              =     0.8483
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =      3
 
 w_average   0.4110370    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   4.980000      Angstrom^2 for B
 
 
 special position -----------   2.570692    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.014     0.022
Bond angles  : refined atoms                  20265     1.799     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.369, B  =   1.930
Babinet"s bulk solvent: scale =    0.528, B  =  35.592
Partial structure    1: scale =    0.337, B  =  11.475
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1744
Free R factor                        =     0.2367
Overall figure of merit              =     0.8493
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =      4
 
 w_average   0.4114174    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   4.960000      Angstrom^2 for B
 
 
 special position -----------   2.554142    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.011     0.022
Bond angles  : refined atoms                  20265     1.510     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.364, B  =  -0.072
Babinet"s bulk solvent: scale =    0.525, B  =  35.641
Partial structure    1: scale =    0.338, B  =  13.182
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1737
Free R factor                        =     0.2359
Overall figure of merit              =     0.8500
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =      5
 
 w_average   0.4114950    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   4.960000      Angstrom^2 for B
 
 
 special position -----------   2.543247    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.453     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.364, B  =   0.000
Babinet"s bulk solvent: scale =    0.525, B  =  35.641
Partial structure    1: scale =    0.338, B  =  13.182
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1731
Free R factor                        =     0.2359
Overall figure of merit              =     0.8501
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =      6
 
 w_average   0.4115256    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   4.960000      Angstrom^2 for B
 
 
 special position -----------   2.537668    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.378     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.355, B  =  -0.114
Babinet"s bulk solvent: scale =    0.522, B  =  35.964
Partial structure    1: scale =    0.337, B  =  13.170
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1727
Free R factor                        =     0.2357
Overall figure of merit              =     0.8501
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =      7
 
 w_average   0.4116136    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   4.940000      Angstrom^2 for B
 
 
 special position -----------   2.536211    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.364     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.344, B  =  -0.098
Babinet"s bulk solvent: scale =    0.518, B  =  36.451
Partial structure    1: scale =    0.337, B  =  12.887
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1724
Free R factor                        =     0.2358
Overall figure of merit              =     0.8502
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =      8
 
 w_average   0.4116468    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   4.920000      Angstrom^2 for B
 
 
 special position -----------   2.535583    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.359     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.343, B  =  -0.017
Babinet"s bulk solvent: scale =    0.517, B  =  36.556
Partial structure    1: scale =    0.337, B  =  12.864
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1722
Free R factor                        =     0.2361
Overall figure of merit              =     0.8503
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =      9
 
 w_average   0.4117039    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   4.920000      Angstrom^2 for B
 
 
 special position -----------   2.536766    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.355     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.343, B  =   0.002
Babinet"s bulk solvent: scale =    0.517, B  =  36.556
Partial structure    1: scale =    0.337, B  =  12.827
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1720
Free R factor                        =     0.2362
Overall figure of merit              =     0.8504
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =     10
 
 w_average   0.4117274    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   4.900000      Angstrom^2 for B
 
 
 special position -----------   2.538368    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.352     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.339, B  =  -0.033
Babinet"s bulk solvent: scale =    0.516, B  =  36.730
Partial structure    1: scale =    0.337, B  =  12.812
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1719
Free R factor                        =     0.2363
Overall figure of merit              =     0.8504
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =     11
 
 w_average   0.4117484    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   4.900000      Angstrom^2 for B
 
 
 special position -----------   2.541065    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.350     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.335, B  =  -0.040
Babinet"s bulk solvent: scale =    0.515, B  =  36.934
Partial structure    1: scale =    0.337, B  =  12.792
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1717
Free R factor                        =     0.2364
Overall figure of merit              =     0.8504
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =     12
 
 w_average   0.4117810    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   4.900000      Angstrom^2 for B
 
 
 special position -----------   2.544721    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.348     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.336, B  =   0.013
Babinet"s bulk solvent: scale =    0.515, B  =  36.935
Partial structure    1: scale =    0.337, B  =  12.592
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1716
Free R factor                        =     0.2364
Overall figure of merit              =     0.8505
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =     13
 
 w_average   0.4117979    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   5.083333      Angstrom^2 for B
 
 
 special position -----------   2.548263    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.347     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.307, B  =  -0.288
Babinet"s bulk solvent: scale =    0.505, B  =  38.354
Partial structure    1: scale =    0.337, B  =  12.602
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1715
Free R factor                        =     0.2364
Overall figure of merit              =     0.8505
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =     14
 
 w_average   0.4118859    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   5.083333      Angstrom^2 for B
 
 
 special position -----------   2.551016    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.346     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.305, B  =  -0.030
Babinet"s bulk solvent: scale =    0.504, B  =  38.564
Partial structure    1: scale =    0.337, B  =  12.278
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1715
Free R factor                        =     0.2363
Overall figure of merit              =     0.8506
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =     15
 
 w_average   0.4118578    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   5.083333      Angstrom^2 for B
 
 
 special position -----------   2.554095    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.345     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.305, B  =  -0.001
Babinet"s bulk solvent: scale =    0.504, B  =  38.573
Partial structure    1: scale =    0.337, B  =  12.281
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1714
Free R factor                        =     0.2365
Overall figure of merit              =     0.8505
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =     16
 
 w_average   0.4119428    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   5.062500      Angstrom^2 for B
 
 
 special position -----------   2.557632    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.344     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.305, B  =   0.000
Babinet"s bulk solvent: scale =    0.504, B  =  38.573
Partial structure    1: scale =    0.337, B  =  12.282
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1714
Free R factor                        =     0.2366
Overall figure of merit              =     0.8507
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =     17
 
 w_average   0.4119223    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   5.062500      Angstrom^2 for B
 
 
 special position -----------   2.561561    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.344     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.290, B  =  -0.149
Babinet"s bulk solvent: scale =    0.499, B  =  39.362
Partial structure    1: scale =    0.337, B  =  12.224
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1713
Free R factor                        =     0.2366
Overall figure of merit              =     0.8507
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =     18
 
 w_average   0.4119091    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   5.062500      Angstrom^2 for B
 
 
 special position -----------   2.566395    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.344     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.293, B  =   0.034
Babinet"s bulk solvent: scale =    0.500, B  =  39.232
Partial structure    1: scale =    0.337, B  =  12.077
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1713
Free R factor                        =     0.2367
Overall figure of merit              =     0.8506
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =     19
 
 w_average   0.4119090    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   5.062500      Angstrom^2 for B
 
 
 special position -----------   2.571328    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.343     1.980
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.294, B  =   0.008
Babinet"s bulk solvent: scale =    0.500, B  =  39.190
Partial structure    1: scale =    0.337, B  =  12.076
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall R factor                     =     0.1713
Free R factor                        =     0.2368
Overall figure of merit              =     0.8507
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
     CGMAT cycle number =     20
 
    ****               Torsion angle outliers               ****
 
Torsion angle deviations from the ideal >10.000Sigma will be monitored
 
D 134 GLN CA    - D 135 ALA CA    mod.= -63.31 id.=   0.00 per.= 1 dev=  63.31 sig.=   5.00
 
 w_average   0.4119166    
           GRID VALUES: 
  0.1166667      Angstrom   for D
   5.062500      Angstrom^2 for B
 
 
 special position -----------   2.576609    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.343     1.980
Torsion angles, period  1. refined             1920     6.176     5.000
Torsion angles, period  2. refined              637    35.203    24.568
Torsion angles, period  3. refined             2451    16.386    15.000
Torsion angles, period  4. refined               91    17.352    15.000
Chiral centres: refined atoms                  2264     0.094     0.200
Planar groups: refined atoms                  11299     0.004     0.020
VDW repulsions: refined atoms                  7450     0.203     0.200
VDW; torsion: refined atoms                   10143     0.301     0.200
HBOND: refined atoms                            802     0.134     0.200
VDW repulsions; symmetry: refined atoms          48     0.161     0.200
HBOND; symmetry: refined atoms                   11     0.161     0.200
M. chain bond B values: refined atoms          9772     0.496     1.500
M. chain angle B values: refined atoms        15104     0.842     2.000
S. chain bond B values: refined atoms          5853     1.347     3.000
S. chain angle B values: refined atoms         5161     2.191     4.500
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.301, B  =   0.085
Babinet"s bulk solvent: scale =    0.503, B  =  38.772
Partial structure    1: scale =    0.337, B  =  12.080
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
 
    ****      Things for loggraph, R factor and others      ****
 
 
$TABLE: Cycle   20. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   20.  v. resln :N:1,6,7,11,12:
:Cycle   20.  and  v. resln :N:1,4,5,9,10:
:Cycle   20. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.005    1047  96.46   783.3   747.6  0.19  0.18      44   765.5   749.0  0.18  0.18
 0.014    1774 100.00   925.4   902.1  0.14  0.12     111   823.2   798.4  0.15  0.14
 0.024    2279 100.00   668.6   666.1  0.18  0.15     111   589.4   581.8  0.23  0.20
 0.033    2634 100.00   763.6   752.9  0.17  0.14     155   784.0   798.9  0.20  0.17
 0.043    2937 100.00   953.6   925.7  0.14  0.12     169   903.2   884.8  0.19  0.16
 0.052    3274 100.00  1013.7   985.1  0.13  0.11     176  1001.2   979.9  0.18  0.16
 0.061    3540 100.00   934.2   913.7  0.14  0.12     177   842.5   824.6  0.22  0.20
 0.071    3795 100.00   874.9   849.3  0.14  0.12     195   834.7   814.6  0.22  0.19
 0.080    4024  99.98   799.2   773.0  0.15  0.12     209   855.1   831.1  0.21  0.18
 0.090    4110  98.00   708.8   690.8  0.16  0.14     245   724.3   704.8  0.23  0.19
 0.099    4131  92.36   620.6   600.8  0.17  0.14     194   642.7   616.6  0.26  0.23
 0.109    3916  84.66   572.0   553.3  0.19  0.15     211   557.1   548.3  0.26  0.22
 0.118    3711  77.05   505.7   483.4  0.20  0.17     207   537.2   510.2  0.28  0.24
 0.128    3848  76.53   470.4   451.9  0.21  0.18     189   486.2   450.7  0.31  0.28
 0.137    3986  76.80   450.1   424.8  0.20  0.18     206   425.0   387.5  0.29  0.26
 0.147    4114  76.60   428.1   404.3  0.20  0.18     200   408.8   413.8  0.28  0.24
 0.156    4249  76.78   397.6   376.7  0.21  0.19     216   387.0   371.2  0.28  0.26
 0.165    4360  76.99   367.8   346.0  0.22  0.20     231   367.6   339.8  0.30  0.27
 0.175    4500  76.87   357.0   329.3  0.22  0.20     225   356.6   331.2  0.28  0.27
 0.184    4599  77.17   340.5   312.2  0.23  0.21     246   331.9   305.8  0.30  0.28
$$
 
    ****            Fom and SigmaA vs resolution            ****
 
 $TABLE: Cycle   20. Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   20. M(Fom) v. resln :N:1,3,5,7,8:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 $$
 $$
  0.0048   699   0.840   348   0.738  1047   0.806  0.489
  0.0142  1398   0.888   376   0.810  1774   0.872  0.543
  0.0237  1888   0.835   391   0.747  2279   0.820  0.590
  0.0331  2254   0.873   380   0.771  2634   0.858  0.629
  0.0426  2568   0.918   369   0.803  2937   0.904  0.661
  0.0520  2891   0.926   383   0.870  3274   0.920  0.688
  0.0615  3164   0.922   376   0.859  3540   0.915  0.711
  0.0709  3409   0.918   386   0.866  3795   0.913  0.730
  0.0804  3632   0.911   392   0.838  4024   0.904  0.747
  0.0898  3761   0.899   349   0.805  4110   0.891  0.761
  0.0993  3819   0.880   312   0.788  4131   0.873  0.774
  0.1087  3656   0.867   260   0.805  3916   0.863  0.785
  0.1182  3485   0.845   226   0.727  3711   0.838  0.795
  0.1276  3628   0.833   220   0.750  3848   0.829  0.805
  0.1371  3741   0.826   245   0.776  3986   0.823  0.814
  0.1465  3881   0.825   233   0.735  4114   0.820  0.822
  0.1560  4010   0.815   239   0.736  4249   0.811  0.830
  0.1654  4127   0.801   233   0.688  4360   0.795  0.837
  0.1749  4268   0.798   232   0.733  4500   0.794  0.844
  0.1843  4360   0.795   239   0.717  4599   0.791  0.851
 $$
Resolution limits                    =    166.667     2.300
Number of used reflections           =      70828
Percentage observed                  =    86.3319
Percentage of free reflections       =     4.9862
Overall R factor                     =     0.1712
Free R factor                        =     0.2369
Overall weighted R factor            =     0.1375
Free weighted R factor               =     0.1879
Overall correlation coefficient      =     0.9469
Free correlation coefficient         =     0.8948
Cruickshanks DPI for coordinate error=     0.5177
DPI based on free R factor           =     0.2696
Overall figure of merit              =     0.8507
ML based su of positional parameters =     0.1763
ML based su of thermal parameters    =     7.3701
-----------------------------------------------------------------------------
 Trying gamma equal   0.0000000E+00
 Convergence reached with no gamma cycles 
 
 
    ****               Torsion angle outliers               ****
 
Torsion angle deviations from the ideal >10.000Sigma will be monitored
 
D 134 GLN CA    - D 135 ALA CA    mod.= -62.19 id.=   0.00 per.= 1 dev=  62.19 sig.=   5.00
 

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: /tmp/chris/SSADH_comb_96_4_mtz_1.tmp 

 * Title:

   Output mtz file from refmac

 * Base dataset:

        0 HKL_base
          HKL_base
          HKL_base

 * Number of Datasets = 1

 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:

        1 SSADH
          SSADH_comb
          combined_Hr_Lr
            151.8846  151.8846  165.7717   90.0000   90.0000   90.0000
             0.95364

 * Number of Columns = 13

 * Number of Reflections = 86312

 * Missing value set to NaN in input mtz file

 * HISTORY for current MTZ file :


 * Column Labels, Types, Ranges [and Dataset IDs] :

 H                               H              0.0000             66.0000        0 
 K                               H              0.0000             46.0000        0 
 L                               H              0.0000             72.0000        0 
 FreeR_flag                      I              0.0000             19.0000        0 
 F_combined_Hr_Lr                F             59.4677           6093.7388        1 
 SIGF_combined_Hr_Lr             Q              3.2291            254.6864        1 
 FC                              F              0.0139          32882.6992        1 
 PHIC                            P              0.0000            360.0000        1 
 FWT                             F              0.0083           6595.6465        1 
 PHWT                            P              0.0000            360.0000        1 
 DELFWT                          F              0.0000           1149.5786        1 
 PHDELWT                         P              0.0000            360.0000        1 
 FOM                             W              0.0000              1.0000        1 


 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)

  151.8846  151.8846  165.7717   90.0000   90.0000   90.0000 

 *  Resolution Range :

    0.00071    0.18903     (     37.553 -      2.300 A )

 * Sort Order :

      1     2     3     0     0

 * Number of Symmetry Operations = 8 
 * Number of Primitive Operations = 8 
 * Space Group = 90 'P 4 21 2' 
 * Lattice Type = P 
 * Point Group Name = PG422 

 * Symmetry Operations : 

 Symmetry 1 X,  Y,  Z                                                   
  1.00  0.00  0.00  0.00 
  0.00  1.00  0.00  0.00 
  0.00  0.00  1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 2 -Y+1/2,  X+1/2,  Z                                          
  0.00 -1.00  0.00  0.50 
  1.00  0.00  0.00  0.50 
  0.00  0.00  1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 3 -X,  -Y,  Z                                                 
 -1.00  0.00  0.00  0.00 
  0.00 -1.00  0.00  0.00 
  0.00  0.00  1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 4 Y+1/2,  -X+1/2,  Z                                          
  0.00  1.00  0.00  0.50 
 -1.00  0.00  0.00  0.50 
  0.00  0.00  1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 5 X+1/2,  -Y+1/2,  -Z                                         
  1.00  0.00  0.00  0.50 
  0.00 -1.00  0.00  0.50 
  0.00  0.00 -1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 6 Y,  X,  -Z                                                  
  0.00  1.00  0.00  0.00 
  1.00  0.00  0.00  0.00 
  0.00  0.00 -1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 7 -X+1/2,  Y+1/2,  -Z                                         
 -1.00  0.00  0.00  0.50 
  0.00  1.00  0.00  0.50 
  0.00  0.00 -1.00  0.00 
  0.00  0.00  0.00  1.00 
 Symmetry 8 -Y,  -X,  -Z                                                
  0.00 -1.00  0.00  0.00 
 -1.00  0.00  0.00  0.00 
  0.00  0.00 -1.00  0.00 
  0.00  0.00  0.00  1.00 
 
 
 special position -----------   2.580953    
 
-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                 14944     0.010     0.022
Bond angles  : refined atoms                  20265     1.343     1.980
Torsion angles, period  1. refined             1920     6.167     5.000
Torsion angles, period  2. refined              637    35.193    24.568
Torsion angles, period  3. refined             2451    16.392    15.000
Torsion angles, period  4. refined               91    17.376    15.000
Chiral centres: refined atoms                  2264     0.094     0.200
Planar groups: refined atoms                  11299     0.004     0.020
VDW repulsions: refined atoms                  7450     0.203     0.200
VDW; torsion: refined atoms                   10148     0.301     0.200
HBOND: refined atoms                            800     0.134     0.200
VDW repulsions; symmetry: refined atoms          48     0.161     0.200
HBOND; symmetry: refined atoms                   11     0.161     0.200
M. chain bond B values: refined atoms          9770     0.495     1.500
M. chain angle B values: refined atoms        15104     0.842     2.000
S. chain bond B values: refined atoms          5852     1.347     3.000
S. chain angle B values: refined atoms         5161     2.190     4.500
-------------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
Overall               : scale =    1.301, B  =  -0.001
Babinet"s bulk solvent: scale =    0.503, B  =  38.777
Partial structure    1: scale =    0.337, B  =  12.081
Overall anisotropic scale factors
   B11 = -0.04 B22 = -0.04 B33 =  0.09 B12 =  0.00 B13 =  0.00 B23 =  0.00
-----------------------------------------------------------------------------
 
-----------------------------------------------------------------------------
 
    ****      Things for loggraph, R factor and others      ****
 
 
$TABLE: Cycle   21. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   21.  v. resln :N:1,6,7,11,12:
:Cycle   21.  and  v. resln :N:1,4,5,9,10:
:Cycle   21. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.005    1047  96.46   783.3   747.5  0.19  0.18      44   765.5   749.1  0.18  0.18
 0.014    1774 100.00   925.4   902.1  0.14  0.12     111   823.3   798.1  0.15  0.14
 0.024    2279 100.00   668.7   666.1  0.18  0.15     111   589.4   581.2  0.23  0.20
 0.033    2634 100.00   763.6   753.0  0.17  0.14     155   784.1   798.6  0.20  0.17
 0.043    2937 100.00   953.7   925.8  0.14  0.12     169   903.2   885.0  0.19  0.16
 0.052    3274 100.00  1013.8   985.3  0.13  0.11     176  1001.3   979.4  0.18  0.16
 0.061    3540 100.00   934.3   913.8  0.14  0.12     177   842.5   824.9  0.22  0.20
 0.071    3795 100.00   875.0   849.5  0.14  0.12     195   834.7   814.6  0.22  0.19
 0.080    4024  99.98   799.2   773.2  0.15  0.12     209   855.2   831.4  0.21  0.18
 0.090    4110  98.00   708.8   690.8  0.16  0.14     245   724.4   705.2  0.23  0.19
 0.099    4131  92.36   620.7   600.9  0.17  0.14     194   642.7   616.1  0.26  0.23
 0.109    3916  84.66   572.1   553.5  0.19  0.15     211   557.2   548.6  0.26  0.22
 0.118    3711  77.05   505.7   483.5  0.20  0.17     207   537.2   510.1  0.28  0.24
 0.128    3848  76.53   470.4   452.0  0.21  0.18     189   486.3   451.1  0.31  0.28
 0.137    3986  76.80   450.2   424.8  0.20  0.18     206   425.0   387.6  0.29  0.26
 0.147    4114  76.60   428.1   404.4  0.20  0.18     200   408.8   414.0  0.28  0.24
 0.156    4249  76.78   397.7   376.8  0.21  0.19     216   387.1   371.5  0.28  0.26
 0.165    4360  76.99   367.9   346.1  0.22  0.20     231   367.6   339.7  0.30  0.27
 0.175    4500  76.87   357.0   329.4  0.22  0.20     225   356.6   331.2  0.28  0.27
 0.184    4599  77.17   340.5   312.4  0.23  0.21     246   331.9   305.7  0.29  0.28
$$
 
    ****            Fom and SigmaA vs resolution            ****
 
 $TABLE: Cycle   21. Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   21. M(Fom) v. resln :N:1,3,5,7,8:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 $$
 $$
  0.0048   699   0.840   348   0.739  1047   0.807  0.489
  0.0142  1398   0.889   376   0.810  1774   0.872  0.543
  0.0237  1888   0.835   391   0.747  2279   0.820  0.590
  0.0331  2254   0.873   380   0.772  2634   0.859  0.629
  0.0426  2568   0.918   369   0.804  2937   0.904  0.661
  0.0520  2891   0.927   383   0.871  3274   0.920  0.688
  0.0615  3164   0.922   376   0.860  3540   0.915  0.711
  0.0709  3409   0.918   386   0.866  3795   0.913  0.730
  0.0804  3632   0.911   392   0.838  4024   0.904  0.747
  0.0898  3761   0.899   349   0.806  4110   0.891  0.761
  0.0993  3819   0.880   312   0.789  4131   0.873  0.774
  0.1087  3656   0.867   260   0.806  3916   0.863  0.785
  0.1182  3485   0.845   226   0.727  3711   0.837  0.795
  0.1276  3628   0.833   220   0.750  3848   0.828  0.805
  0.1371  3741   0.826   245   0.775  3986   0.823  0.813
  0.1465  3881   0.825   233   0.735  4114   0.820  0.822
  0.1560  4010   0.815   239   0.735  4249   0.810  0.829
  0.1654  4127   0.800   233   0.688  4360   0.794  0.837
  0.1749  4268   0.797   232   0.733  4500   0.794  0.844
  0.1843  4360   0.794   239   0.716  4599   0.790  0.851
 $$
Resolution limits                    =    166.667     2.300
Number of used reflections           =      70828
Percentage observed                  =    86.3319
Percentage of free reflections       =     4.9862
Overall R factor                     =     0.1712
Free R factor                        =     0.2370
Overall weighted R factor            =     0.1374
Free weighted R factor               =     0.1881
Overall correlation coefficient      =     0.9469
Free correlation coefficient         =     0.8948
Cruickshanks DPI for coordinate error=     0.5175
DPI based on free R factor           =     0.2698
Overall figure of merit              =     0.8505
ML based su of positional parameters =     0.1763
ML based su of thermal parameters    =     7.3701
-----------------------------------------------------------------------------
  Time in seconds: CPU =      1234.23
             Elapsed =        1280.00
 
    **** 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:
:-LLG vs cycle :N:1,5:
:Geometry vs cycle:N:1,6,7,8:
$$
      Ncyc   Rfact   Rfree     FOM         LLG  rmsBOND  rmsANGLE rmsCHIRAL $$
$$
         0   0.183   0.241    0.844      492521.4    0.045    3.492    0.177
         1   0.175   0.237    0.848      476867.3    0.015    2.344    0.143
         2   0.174   0.237    0.849      466106.3    0.014    1.799    0.111
         3   0.174   0.236    0.850      466169.1    0.011    1.510    0.098
         4   0.173   0.236    0.850      466086.1    0.010    1.453    0.096
         5   0.173   0.236    0.850      466510.2    0.010    1.378    0.096
         6   0.172   0.236    0.850      467025.5    0.010    1.364    0.096
         7   0.172   0.236    0.850      467136.5    0.010    1.359    0.095
         8   0.172   0.236    0.850      467092.9    0.010    1.355    0.095
         9   0.172   0.236    0.850      467276.1    0.010    1.352    0.095
        10   0.172   0.236    0.850      467472.0    0.010    1.350    0.094
        11   0.172   0.236    0.850      467413.8    0.010    1.348    0.094
        12   0.172   0.236    0.850      469012.8    0.010    1.347    0.094
        13   0.171   0.236    0.851      469122.0    0.010    1.346    0.094
        14   0.171   0.236    0.851      469127.6    0.010    1.345    0.094
        15   0.171   0.237    0.851      469117.5    0.010    1.344    0.094
        16   0.171   0.237    0.851      469929.1    0.010    1.344    0.094
        17   0.171   0.237    0.851      469761.5    0.010    1.344    0.094
        18   0.171   0.237    0.851      469730.8    0.010    1.343    0.094
        19   0.171   0.237    0.851      469275.2    0.010    1.343    0.094
        20   0.171   0.237    0.851      469279.1    0.010    1.343    0.094
 $$

 Refmac_5.2.0019:  End of Refmac_5.2.0019
Times: User:    1273.9s System:   20.4s Elapsed:    21:55
*************************************************************************** * Information from CCP4Interface script *************************************************************************** Writing final coordinates to /Users/chris/SSADH/AS_march08/Comb_ccp4/Refmac96_molprob.pdb *************************************************************************** *************************************************************************** * Information from CCP4Interface script *************************************************************************** Writing final phases to /Users/chris/SSADH/AS_march08/Comb_ccp4/Refmac96_molprob.mtz *************************************************************************** #CCP4I TERMINATION STATUS 1 #CCP4I TERMINATION TIME 01 Oct 2008 14:54:14 #CCP4I TERMINATION OUTPUT_FILES /Users/chris/SSADH/AS_march08/Comb_ccp4/SSADH_comb_96_combined_Hr_Lr.refmac.cif SSADH_comb #CCP4I MESSAGE Task completed successfully