 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0105       0.533      2684.09       0.569
     ANGL bond angles (degs)        6406       2.000        1.27       0.793      8060.37       1.258
     TORS split-harmonic tors       1049       0.000       23.19       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.19                  3180.25       3.032
     TRIG.onal planes (angs)         110       2.000      0.0086       0.432        41.11       0.374
     PLAN general plane (angs)       666       5.000      0.0168       0.838      2340.11       3.514
     BCORrelations (angs*2)         4718      20.000       1.623       0.277      7235.83       1.534
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5123       4.000                             32227.79
     CHIRAL (gelly semiharmon)       584       5.000                                12.85
     SIM similarity restraint for NCS and/or TARGET                               5922.25
     OCCSUM restraint on sum of occupanies                                           0.00       as none defined
     DISTAN utility restraints interatomic distance                                  0.00       as none defined
     UTILANGLE utility angle restraints                                              0.00       as none defined
     UTILTOR utility restraints on torsion angles                                    0.00       as none defined
     Peptide omega torsion angles                           3.15 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.4 sigs   135.25 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0105         1.269  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.676       1.506      -0.170       0.039      -4.353    A|187:CB=CG (PRO)
       1.592       1.524      -0.068       0.020      -3.376    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.254     121.700     -13.554       2.500      -5.422    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      97.963     111.000      13.037       2.700       4.828    B|222:N=CA=C (PHE)
      98.032     111.000      12.968       2.700       4.803    A|186:N=CA=C (HIS)
      98.322     111.000      12.678       2.700       4.696    A|86:N=CA=C (ASP)
     133.417     121.700     -11.717       2.500      -4.687    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.211     117.100     -13.111       2.800      -4.682    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     138.038     127.000     -11.038       2.400      -4.599    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
      98.774     111.000      12.226       2.700       4.528    B|218:N=CA=C (GLU)
     131.878     121.700     -10.178       2.500      -4.071    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     113.551     121.100       7.549       1.900       3.973    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     111.935     120.600       8.665       2.200       3.939    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     121.602     111.000     -10.602       2.700      -3.926    B|86:N=CA=C (ASP)
     127.947     117.100     -10.847       2.800      -3.874    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     131.267     121.700      -9.567       2.500      -3.827    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.954     121.700      -9.254       2.500      -3.702    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.006     111.000       9.994       2.700       3.702    B|155:N=CA=C (TRP)
     130.908     121.700      -9.208       2.500      -3.683    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.169     111.000       9.831       2.700       3.641    A|93:N=CA=C (LEU)
     130.514     121.700      -8.814       2.500      -3.526    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.484     121.700      -8.784       2.500      -3.513    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     124.516     119.300      -5.216       1.500      -3.477    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     120.214     111.000      -9.214       2.700      -3.412    B|122:N=CA=C (LYS)
     120.202     111.000      -9.202       2.700      -3.408    A|239:N=CA=C (ASN)
     120.955     112.100      -8.855       2.600      -3.406    A|87:N=CA=C (PRO)
     120.184     111.000      -9.184       2.700      -3.402    B|239:N=CA=C (ASN)
     120.764     111.600      -9.164       2.700      -3.394    B|185:CB=CA=C (THR)
     116.606     110.600      -6.006       1.800      -3.337    B|89:N=CA=CB (GLU)
     126.339     117.100      -9.239       2.800      -3.300    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     120.636     113.400      -7.236       2.200      -3.289    B|178:CA=CB=CG (GLU)
     119.757     111.000      -8.757       2.700      -3.243    A|147:N=CA=C (LYS)
     120.071     110.500      -9.571       3.000      -3.190    B|104:CD1=CG=CD2 (LEU)
     113.459     120.100       6.641       2.100       3.163    B|215:CA=C=O (LEU)
     104.083     110.400       6.317       2.000       3.159    B|178:CB=CA=C (GLU)
     102.480     111.000       8.520       2.700       3.156    B|223:N=CA=C (MET)
     129.564     121.700      -7.864       2.500      -3.146    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     122.514     115.300      -7.214       2.300      -3.137    B|215:CA=CB=CG (LEU)
     104.014     112.100       8.086       2.600       3.110    A|216:N=CA=C (PRO)
     118.861     113.600      -5.261       1.700      -3.095    A|186:CA=CB=CG (HIS)
     119.289     111.000      -8.289       2.700      -3.070    B|147:N=CA=C (LYS)
     116.065     110.300      -5.765       1.900      -3.034    A|154:N=CA=CB (THR)
     118.068     111.700      -6.368       2.100      -3.032    A|87:CB=CA=C (PRO)
     116.038     110.600      -5.438       1.800      -3.021    A|9:N=CA=CB (ARG)
     125.501     117.100      -8.401       2.800      -3.000    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.587      90.000      87.413      20.000       4.371    B|81:CA=CB=CG=CD1 (PHE)
       8.173      90.000      81.827      20.000       4.091    B|53:CA=CB=CG=CD1 (TRP)
       9.038      90.000      80.962      20.000       4.048    A|53:CA=CB=CG=CD1 (TRP)
       9.076      90.000      80.924      20.000       4.046    A|81:CA=CB=CG=CD1 (PHE)
    -120.494    -180.000     -59.506      15.000      -3.967    A|60:N=CA=CB=CG (MET)
    -119.353     -60.000      59.353      15.000       3.957    A|220:N=CA=CB=CG (MET)
     119.259      60.000     -59.259      15.000      -3.951    B|220:CA=CB=CG=SD (MET)
    -121.044    -180.000     -58.956      15.000      -3.930    B|60:N=CA=CB=CG (MET)
     121.833     180.000      58.167      15.000       3.878    A|122:CA=CB=CG=CD (LYS)
    -118.134     -60.000      58.134      15.000       3.876    B|208:N=CA=CB=CG (LEU)
    -121.898    -180.000     -58.102      15.000      -3.873    A|230:N=CA=CB=CG (LYS)
      12.874      90.000      77.126      20.000       3.856    A|139:CA=CB=CG=CD1 (TYR)
     122.531     180.000      57.469      15.000       3.831    B|104:CA=CB=CG=CD2 (LEU)
      13.500      90.000      76.500      20.000       3.825    B|139:CA=CB=CG=CD1 (TYR)
    -123.937    -180.000     -56.063      15.000      -3.738    B|287:N=CA=CB=SG (CYS)
    -124.023    -180.000     -55.977      15.000      -3.732    B|20:N=CA=CB=CG (LEU)
    -124.161    -180.000     -55.839      15.000      -3.723    B|58:N=CA=CB=CG (LEU)
    -124.169    -180.000     -55.831      15.000      -3.722    A|287:N=CA=CB=SG (CYS)
     115.480      60.000     -55.480      15.000      -3.699    B|289:CA=CB=CG=CD2 (LEU)
     114.947      60.000     -54.947      15.000      -3.663    A|289:CA=CB=CG=CD2 (LEU)
    -126.141    -180.000     -53.859      15.000      -3.591    A|106:CA=CB=CG=CD (LYS)
    -126.943    -180.000     -53.057      15.000      -3.537    B|242:N=CA=CB=CG2 (THR)
     127.237     180.000      52.763      15.000       3.518    A|94:CA=CB=CG=CD (GLU)
    -112.721     -60.000      52.721      15.000       3.515    A|93:CA=CB=CG=CD2 (LEU)
    -127.332    -180.000     -52.668      15.000      -3.511    B|9:N=CA=CB=CG (ARG)
     127.693     180.000      52.307      15.000       3.487    A|16:CG=CD=CE=NZ (LYS)
     111.885      60.000     -51.885      15.000      -3.459    B|154:N=CA=CB=CG2 (THR)
    -128.223    -180.000     -51.777      15.000      -3.452    A|289:N=CA=CB=CG (LEU)
    -128.392    -180.000     -51.608      15.000      -3.441    B|289:N=CA=CB=CG (LEU)
    -128.439    -180.000     -51.561      15.000      -3.437    B|247:CA=CB=CG=CD2 (LEU)
    -111.195     -60.000      51.195      15.000       3.413    A|206:CB=CG=CD=CE (LYS)
    -128.848    -180.000     -51.152      15.000      -3.410    B|275:CA=CB=CG=CD (ARG)
    -128.848    -180.000     -51.152      15.000      -3.410    A|275:CA=CB=CG=CD (ARG)
    -110.627     -60.000      50.627      15.000       3.375    B|206:CB=CG=CD=CE (LYS)
     129.552     180.000      50.448      15.000       3.363    A|111:CA=CB=CG=CD2 (LEU)
    -129.942    -180.000     -50.058      15.000      -3.337    B|22:CG=CD=CE=NZ (LYS)
    -110.008     -60.000      50.008      15.000       3.334    B|31:N=CA=CB=CG (LEU)
     -10.086     -60.000     -49.914      15.000      -3.328    B|12:CA=CB=CG=CD2 (LEU)
     130.208     180.000      49.792      15.000       3.319    B|111:CA=CB=CG=CD2 (LEU)
      10.257      60.000      49.743      15.000       3.316    B|215:N=CA=CB=CG (LEU)
    -131.404    -180.000     -48.596      15.000      -3.240    B|260:N=CA=CB=CG (MET)
    -108.524     -60.000      48.524      15.000       3.235    A|184:CB=CG=CD=NE (ARG)
     108.429      60.000     -48.429      15.000      -3.229    B|204:CA=CB=CG1=CD1 (ILE)
     108.300      60.000     -48.300      15.000      -3.220    B|217:CA=CB=CG=CD (GLU)
    -131.759    -180.000     -48.241      15.000      -3.216    A|122:N=CA=CB=CG (LYS)
    -131.838    -180.000     -48.162      15.000      -3.211    A|58:N=CA=CB=CG (LEU)
    -132.056    -180.000     -47.944      15.000      -3.196    A|186:N=CA=CB=CG (HIS)
    -132.754    -180.000     -47.246      15.000      -3.150    A|12:N=CA=CB=CG (LEU)
    -132.922    -180.000     -47.078      15.000      -3.139    A|31:N=CA=CB=CG (LEU)
    -133.021    -180.000     -46.979      15.000      -3.132    B|184:CB=CG=CD=NE (ARG)
     133.575     180.000      46.425      15.000       3.095    B|223:CB=CG=SD=CE (MET)
    -106.327     -60.000      46.327      15.000       3.088    B|181:N=CA=CB=CG (GLU)
     106.195      60.000     -46.195      15.000      -3.080    A|201:CG=CD=CE=NZ (LYS)
    -105.288     -60.000      45.288      15.000       3.019    A|209:N=CA=CB=CG (GLU)
    -150.267     -90.000      60.267      20.000       3.013    A|186:CA=CB=CG=ND1 (HIS)
     105.072      60.000     -45.072      15.000      -3.005    B|201:CG=CD=CE=NZ (LYS)
    -134.954    -180.000     -45.046      15.000      -3.003    A|184:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.082       0.020       4.120    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.065       0.020       3.267    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.380       3.270       0.890       0.200       4.448    A|185:C(THR)=A|186:O(HIS)
       3.067       3.870       0.803       0.200       4.013    B|215:CB(LEU)=B|216:CA(PRO)
       2.393       3.190       0.797       0.200       3.986    A|186:O(HIS)=A|187:CD(PRO)
       2.749       3.520       0.771       0.200       3.854    B|184:CG=NH1 (ARG)
       2.689       3.440       0.751       0.200       3.753    B|222:O(PHE)=B|223:CB(MET)
       2.824       3.570       0.746       0.200       3.732    B|18:CA(VAL)=B|19:CD(PRO)
       2.850       3.590       0.740       0.200       3.702    A|111:CA=CD1 (LEU)
       2.852       3.590       0.738       0.200       3.691    B|111:CA=CD1 (LEU)
       3.126       3.860       0.734       0.200       3.668    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.725       3.440       0.715       0.200       3.575    A|93:O(LEU)=A|94:CB(GLU)
       2.826       3.540       0.714       0.200       3.568    B|122:CB=CE (LYS)
       2.557       3.270       0.713       0.200       3.565    A|86:O(ASP)=A|87:C(PRO)
       3.149       3.860       0.711       0.200       3.553    A|215:CD2(LEU)=A|220:CG(MET)
       2.789       3.470       0.681       0.200       3.406    B|218:O(GLU)=B|219:CB(THR)
       2.599       3.270       0.671       0.200       3.355    A|216:C(PRO)=A|217:O(GLU)
       3.150       3.820       0.670       0.200       3.348    A|215:CD2(LEU)=A|220:SD(MET)
       2.893       3.550       0.657       0.200       3.284    B|86:N(ASP)=B|87:CA(PRO)
       2.935       3.590       0.655       0.200       3.273    A|289:CA=CD1 (LEU)
       3.227       3.880       0.653       0.200       3.265    B|243:CG1(VAL)=B|247:CD1(LEU)
       3.231       3.880       0.649       0.200       3.246    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.811       3.460       0.649       0.200       3.245    B|185:O=CG2 (THR)
       2.944       3.590       0.646       0.200       3.232    B|289:CA=CD1 (LEU)
       2.398       3.040       0.642       0.200       3.210    A|185:O(THR)=A|186:O(HIS)
       2.954       3.590       0.636       0.200       3.181    B|12:CA=CD2 (LEU)
       2.957       3.590       0.633       0.200       3.165    B|31:CA=CD2 (LEU)
       2.937       3.570       0.633       0.200       3.165    A|86:CA(ASP)=A|87:CD(PRO)
       2.964       3.590       0.626       0.200       3.128    A|31:CA=CD1 (LEU)
       2.978       3.590       0.612       0.200       3.058    B|104:CA=CD1 (LEU)
 

  Have      0 atom centres with inverted chirality and 
            9 atom centres with approaching-planar chirality
  
 LSSR restraints for NCS
    Atoms that are pulled the hardest by LSSR NCS restraints: 
    (Consider whether side chain or residue NCS partners could be close yet 
     distinct. If so you may want to prune this out from the relevant NCS set.) 
       LSSR_grad_norm/           atom
    avg(LSSR_grad_norm)
             6.83                B|178:O (GLU)        
             5.74                B|207:CG1 (ILE)      
             5.16                B|207:O (ILE)        
             5.05                A|183:OG (SER)       
             4.64                A|156:N (ASP)        
             4.57                B|207:CD1 (ILE)      
             4.57                B|156:N (ASP)        
             4.24                A|7:C (THR)          
             4.23                B|178:CB (GLU)       
             4.00                A|183:CB (SER)       
             3.88                B|207:CB (ILE)       
             3.85                A|7:O (THR)          
             3.77                B|207:C (ILE)        
             3.07                A|183:CA (SER)       
             3.03                B|92:CA (GLY)        
 LSSR restraints for NCS
    Atoms with the highest function contribution.
    (Shows atoms with most different local environment between related copies)
       %_max_LSSR_NCS_funct          atom
            97.53                A|35:CG (GLN)        
            97.53                B|35:CG (GLN)        
            94.88                A|154:CG2 (THR)      
            94.88                B|154:CG2 (THR)      
            88.49                A|35:OE1 (GLN)       
            88.49                B|35:OE1 (GLN)       
            88.45                B|104:CD1 (LEU)      
            88.45                A|104:CD1 (LEU)      
            88.12                A|177:NE2 (GLN)      
            88.12                B|177:NE2 (GLN)      
            87.46                A|234:CD (LYS)       
            87.46                B|234:CD (LYS)       
            86.71                B|177:OE1 (GLN)      
            86.71                A|177:OE1 (GLN)      
            86.04                A|104:CD2 (LEU)      
            86.04                B|104:CD2 (LEU)      
            85.02                B|154:OG1 (THR)      
            85.02                A|154:OG1 (THR)      
            84.30                B|260:CG (MET)       
            84.30                A|260:CG (MET)       
            83.51                B|26:OE2 (GLU)       
            83.51                A|26:OE2 (GLU)       
            82.71                B|22:CG (LYS)        
            82.71                A|22:CG (LYS)        
            81.98                A|260:CE (MET)       
            81.98                B|260:CE (MET)       
            79.96                B|234:CG (LYS)       
            79.96                A|234:CG (LYS)       
            76.53                B|26:OE1 (GLU)       
            76.53                A|26:OE1 (GLU)       
            72.36                B|35:NE2 (GLN)       
            72.36                A|35:NE2 (GLN)       
            70.37                B|178:OE2 (GLU)      
            69.42                B|22:CD (LYS)        
            69.42                A|22:CD (LYS)        
            63.85                B|178:CD (GLU)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.792
        13.3     A|186:O(HIS)        
        11.7     A|186:C(HIS)        
         9.7     A|187:CD(PRO)       
         9.4     A|217:O(GLU)        
         9.1     A|187:N(PRO)        
         8.3     A|186:CA(HIS)       
         7.8     A|86:CA(ASP)        
         7.7     A|187:CA(PRO)       
         7.6     A|185:C(THR)        
         7.6     A|215:CD2(LEU)      
         7.4     B|186:CA(HIS)       
         7.4     B|215:CA(LEU)       
         7.3     B|155:C(TRP)        
         7.0     B|215:CB(LEU)       
         6.9     B|187:CA(PRO)       
         6.8     A|10:C(PRO)         
         6.6     B|86:CA(ASP)        
         6.6     A|86:O(ASP)         
         6.6     B|10:C(PRO)         
         6.5     B|222:O(PHE)        
         6.4     B|186:C(HIS)        
         6.3     A|86:N(ASP)         
         6.3     A|109:CA(LEU)       
         6.2     A|247:CD2(LEU)      
         6.1     A|185:O(THR)        
         6.1     A|87:C(PRO)         
         6.1     A|186:N(HIS)        
         6.0     A|87:CB(PRO)        
         5.9     A|10:CA(PRO)        
         5.9     B|187:N(PRO)        
         5.9     A|187:C(PRO)        
         5.8     A|86:OD1(ASP)       
         5.7     A|87:CA(PRO)        
         5.7     A|85:C(ASN)         
         5.7     A|89:CG(GLU)        
         5.5     A|94:CB(GLU)        
         5.5     A|11:C(PRO)         
         5.5     B|215:C(LEU)        
         5.4     A|93:O(LEU)         
         5.4     B|10:CA(PRO)        
         5.4     B|184:CG(ARG)       
         5.1     B|89:CA(GLU)        
         5.1     B|87:CA(PRO)        
         5.1     B|86:N(ASP)         
         5.0     B|86:C(ASP)         
         5.0     B|216:CA(PRO)       
         5.0     A|90:CG(PRO)        
         5.0     B|109:CA(LEU)       
         4.9     B|12:CA(LEU)        
         4.9     A|11:CA(PRO)        
         4.9     B|122:CB(LYS)       
         4.9     A|86:C(ASP)         
         4.9     B|156:N(ASP)        
         4.9     B|222:C(PHE)        
         4.8     A|9:CA(ARG)         
         4.8     B|223:CB(MET)       
         4.7     B|156:CA(ASP)       
         4.7     A|89:CB(GLU)        
         4.6     A|93:C(LEU)         
         4.6     A|90:CA(PRO)        
         4.5     A|207:CG2(ILE)      
         4.5     A|219:N(THR)        
         4.5     B|104:CD1(LEU)      
         4.4     B|9:CA(ARG)         
         4.4     A|216:C(PRO)        
         4.4     B|90:CD(PRO)        
         4.4     B|18:CA(VAL)        
         4.4     A|90:O(PRO)         
         4.4     B|90:C(PRO)         
         4.3     B|90:CA(PRO)        
         4.3     B|155:CA(TRP)       
         4.3     B|46:CA(TYR)        
         4.3     B|85:CA(ASN)        
         4.3     A|46:CA(TYR)        
         4.3     A|58:CD1(LEU)       
         4.3     B|185:O(THR)        
         4.2     B|218:N(GLU)        
         4.2     A|90:C(PRO)         
         4.2     B|187:CD(PRO)       
         4.2     B|186:O(HIS)        
         4.2     B|9:O(ARG)          
         4.2     B|243:CG1(VAL)      
         4.1     B|101:CA(PRO)       
         4.1     B|104:CA(LEU)       
         4.1     A|247:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|216:CD(PRO)       
         4.0     A|111:CA(LEU)       
         4.0     A|84:C(VAL)         
         4.0     B|19:CD(PRO)        
         4.0     B|84:C(VAL)         
         4.0     B|218:O(GLU)        
         4.0     B|178:CB(GLU)       
         4.0     B|219:CB(THR)       
         4.0     B|11:C(PRO)         
         3.9     A|101:CA(PRO)       
         3.9     B|114:CA(LEU)       
         3.9     A|91:O(SER)         
         3.9     A|220:SD(MET)       
         3.9     A|11:N(PRO)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
