 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0103       0.527      2622.64       0.556
     ANGL bond angles (degs)        6406       2.000        1.24       0.774      7682.78       1.199
     TORS split-harmonic tors       1049       0.000       23.27       1.487         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.27                  3174.17       3.026
     TRIG.onal planes (angs)         110       2.000      0.0085       0.423        39.31       0.357
     PLAN general plane (angs)       666       5.000      0.0159       0.793      2092.55       3.142
     BCORrelations (angs*2)         4718      20.000       1.567       0.267      6746.01       1.430
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5092       4.000                             31132.36
     CHIRAL (gelly semiharmon)       584       5.000                                 9.03
     SIM similarity restraint for NCS and/or TARGET                               9830.78
     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                           2.98 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   135.24 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.239  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.658       1.506      -0.152       0.039      -3.897    A|187:CB=CG (PRO)
       1.585       1.524      -0.061       0.020      -3.065    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.236     121.700     -13.536       2.500      -5.415    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.963     111.000      12.037       2.700       4.458    A|86:N=CA=C (ASP)
      99.054     111.000      11.946       2.700       4.425    B|222:N=CA=C (PHE)
     132.759     121.700     -11.059       2.500      -4.423    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      99.460     111.000      11.540       2.700       4.274    B|218:N=CA=C (GLU)
     122.087     111.600     -10.487       2.700      -3.884    B|185:CB=CA=C (THR)
     136.254     127.000      -9.254       2.400      -3.856    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     131.109     121.700      -9.409       2.500      -3.764    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.094     121.700      -9.394       2.500      -3.757    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     100.857     111.000      10.143       2.700       3.757    A|186:N=CA=C (HIS)
     130.905     121.700      -9.205       2.500      -3.682    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     120.831     111.000      -9.831       2.700      -3.641    B|86:N=CA=C (ASP)
     130.769     121.700      -9.069       2.500      -3.628    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.309     110.500     -10.809       3.000      -3.603    B|104:CD1=CG=CD2 (LEU)
     101.385     111.000       9.615       2.700       3.561    B|155:N=CA=C (TRP)
     127.049     117.100      -9.949       2.800      -3.553    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     123.469     115.300      -8.169       2.300      -3.552    B|215:CA=CB=CG (LEU)
     130.346     121.700      -8.646       2.500      -3.458    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     101.775     111.000       9.225       2.700       3.416    A|93:N=CA=C (LEU)
     130.214     121.700      -8.514       2.500      -3.405    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     120.187     111.000      -9.187       2.700      -3.402    B|239:N=CA=C (ASN)
     118.841     111.700      -7.141       2.100      -3.400    A|87:CB=CA=C (PRO)
     120.164     111.000      -9.164       2.700      -3.394    A|239:N=CA=C (ASN)
     126.512     117.100      -9.412       2.800      -3.362    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     114.725     121.100       6.375       1.900       3.355    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     119.853     111.000      -8.853       2.700      -3.279    A|147:N=CA=C (LYS)
     120.580     112.100      -8.480       2.600      -3.262    A|87:N=CA=C (PRO)
     116.460     110.300      -6.160       1.900      -3.242    A|154:N=CA=CB (THR)
     119.732     111.000      -8.732       2.700      -3.234    B|122:N=CA=C (LYS)
     116.379     110.600      -5.779       1.800      -3.211    B|89:N=CA=CB (GLU)
     120.310     113.400      -6.910       2.200      -3.141    B|178:CA=CB=CG (GLU)
     119.337     111.000      -8.337       2.700      -3.088    B|292:N=CA=C (ARG)
     129.352     121.700      -7.652       2.500      -3.061    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     102.748     111.000       8.252       2.700       3.056    B|223:N=CA=C (MET)
     102.824     111.000       8.176       2.700       3.028    B|46:N=CA=C (TYR)
     116.029     110.600      -5.429       1.800      -3.016    B|156:N=CA=CB (ASP)
     119.135     111.000      -8.135       2.700      -3.013    B|147:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.785      90.000      87.215      20.000       4.361    B|81:CA=CB=CG=CD1 (PHE)
       8.297      90.000      81.703      20.000       4.085    A|81:CA=CB=CG=CD1 (PHE)
       8.387      90.000      81.613      20.000       4.081    B|53:CA=CB=CG=CD1 (TRP)
       9.356      90.000      80.644      20.000       4.032    A|53:CA=CB=CG=CD1 (TRP)
    -119.966     -60.000      59.966      15.000       3.998    B|60:N=CA=CB=CG (MET)
     119.879      60.000     -59.879      15.000      -3.992    A|22:CB=CG=CD=CE (LYS)
    -119.366     -60.000      59.366      15.000       3.958    A|60:N=CA=CB=CG (MET)
     119.334      60.000     -59.334      15.000      -3.956    A|289:CA=CB=CG=CD2 (LEU)
     119.297      60.000     -59.297      15.000      -3.953    B|289:CA=CB=CG=CD2 (LEU)
    -119.237     -60.000      59.237      15.000       3.949    A|93:CA=CB=CG=CD2 (LEU)
     121.161     180.000      58.839      15.000       3.923    A|94:CA=CB=CG=CD (GLU)
    -118.779     -60.000      58.779      15.000       3.919    A|220:N=CA=CB=CG (MET)
    -121.697    -180.000     -58.303      15.000      -3.887    B|31:N=CA=CB=CG (LEU)
      12.446      90.000      77.554      20.000       3.878    A|139:CA=CB=CG=CD1 (TYR)
    -118.084     -60.000      58.084      15.000       3.872    B|58:N=CA=CB=CG (LEU)
     122.076     180.000      57.924      15.000       3.862    B|220:CA=CB=CG=SD (MET)
      13.110      90.000      76.890      20.000       3.845    B|139:CA=CB=CG=CD1 (TYR)
    -117.508     -60.000      57.508      15.000       3.834    B|208:N=CA=CB=CG (LEU)
    -123.729    -180.000     -56.271      15.000      -3.751    B|20:N=CA=CB=CG (LEU)
    -123.889    -180.000     -56.111      15.000      -3.741    A|58:N=CA=CB=CG (LEU)
    -124.272    -180.000     -55.728      15.000      -3.715    B|287:N=CA=CB=SG (CYS)
     115.378      60.000     -55.378      15.000      -3.692    A|122:CA=CB=CG=CD (LYS)
    -125.266    -180.000     -54.734      15.000      -3.649    A|287:N=CA=CB=SG (CYS)
    -125.534    -180.000     -54.466      15.000      -3.631    B|242:N=CA=CB=CG2 (THR)
    -125.626    -180.000     -54.374      15.000      -3.625    A|31:N=CA=CB=CG (LEU)
    -126.011    -180.000     -53.989      15.000      -3.599    A|122:N=CA=CB=CG (LYS)
     126.011     180.000      53.989      15.000       3.599    B|104:CA=CB=CG=CD2 (LEU)
       7.284      60.000      52.716      15.000       3.514    B|215:N=CA=CB=CG (LEU)
    -127.699    -180.000     -52.301      15.000      -3.487    A|275:CA=CB=CG=CD (ARG)
    -127.787    -180.000     -52.213      15.000      -3.481    B|275:CA=CB=CG=CD (ARG)
     128.047     180.000      51.953      15.000       3.464    A|16:CG=CD=CE=NZ (LYS)
     111.706      60.000     -51.706      15.000      -3.447    A|201:CG=CD=CE=NZ (LYS)
     128.674     180.000      51.326      15.000       3.422    A|111:CA=CB=CG=CD2 (LEU)
       8.713      60.000      51.287      15.000       3.419    B|247:N=CA=CB=CG (LEU)
     129.153     180.000      50.847      15.000       3.390    B|223:CB=CG=SD=CE (MET)
    -129.153    -180.000     -50.847      15.000      -3.390    B|9:N=CA=CB=CG (ARG)
     129.156     180.000      50.844      15.000       3.390    B|111:CA=CB=CG=CD2 (LEU)
    -110.571     -60.000      50.571      15.000       3.371    B|206:CB=CG=CD=CE (LYS)
    -110.259     -60.000      50.259      15.000       3.351    A|206:CB=CG=CD=CE (LYS)
     109.959      60.000     -49.959      15.000      -3.331    B|201:CG=CD=CE=NZ (LYS)
    -130.191    -180.000     -49.809      15.000      -3.321    A|106:CA=CB=CG=CD (LYS)
    -131.228    -180.000     -48.772      15.000      -3.251    A|289:N=CA=CB=CG (LEU)
    -131.257    -180.000     -48.743      15.000      -3.250    B|289:N=CA=CB=CG (LEU)
     108.275      60.000     -48.275      15.000      -3.218    B|154:N=CA=CB=CG2 (THR)
    -131.750    -180.000     -48.250      15.000      -3.217    A|12:N=CA=CB=CG (LEU)
    -132.066    -180.000     -47.934      15.000      -3.196    A|186:N=CA=CB=CG (HIS)
    -132.435    -180.000     -47.565      15.000      -3.171    B|260:N=CA=CB=CG (MET)
    -132.439    -180.000     -47.561      15.000      -3.171    B|22:CG=CD=CE=NZ (LYS)
    -132.533    -180.000     -47.467      15.000      -3.164    B|94:N=CA=CB=CG (GLU)
      13.472      60.000      46.528      15.000       3.102    A|247:N=CA=CB=CG (LEU)
    -106.101     -60.000      46.101      15.000       3.073    A|209:N=CA=CB=CG (GLU)
    -105.575     -60.000      45.575      15.000       3.038    B|209:N=CA=CB=CG (GLU)
    -134.505    -180.000     -45.495      15.000      -3.033    B|58:CA=CB=CG=CD2 (LEU)
     134.693     180.000      45.307      15.000       3.020    A|204:CA=CB=CG1=CD1 (ILE)
    -134.885    -180.000     -45.115      15.000      -3.008    A|7:N=CA=CB=CG2 (THR)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.074       0.020       3.712    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.487       3.270       0.783       0.200       3.917    A|185:C(THR)=A|186:O(HIS)
       3.101       3.870       0.769       0.200       3.845    B|215:CB(LEU)=B|216:CA(PRO)
       2.466       3.190       0.724       0.200       3.619    A|186:O(HIS)=A|187:CD(PRO)
       2.873       3.590       0.717       0.200       3.587    A|111:CA=CD1 (LEU)
       2.881       3.590       0.709       0.200       3.545    B|111:CA=CD1 (LEU)
       2.569       3.270       0.701       0.200       3.505    A|86:O(ASP)=A|87:C(PRO)
       2.749       3.440       0.691       0.200       3.455    B|222:O(PHE)=B|223:CB(MET)
       2.759       3.440       0.681       0.200       3.404    A|93:O(LEU)=A|94:CB(GLU)
       2.942       3.590       0.648       0.200       3.238    B|31:CA=CD2 (LEU)
       2.823       3.470       0.647       0.200       3.235    B|218:O(GLU)=B|219:CB(THR)
       2.944       3.590       0.646       0.200       3.229    A|289:CA=CD1 (LEU)
       2.948       3.590       0.642       0.200       3.212    B|289:CA=CD1 (LEU)
       2.898       3.540       0.642       0.200       3.209    B|122:CB=CE (LYS)
       2.956       3.590       0.634       0.200       3.172    A|58:CA=CD1 (LEU)
       2.954       3.570       0.616       0.200       3.082    A|86:CA(ASP)=A|87:CD(PRO)
       3.264       3.880       0.616       0.200       3.082    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.975       3.590       0.615       0.200       3.073    B|104:CA=CD1 (LEU)
       2.908       3.520       0.612       0.200       3.062    B|184:CG=NH1 (ARG)
       2.850       3.460       0.610       0.200       3.048    B|24:O(PHE)=B|28:CD2(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)
             5.04                A|7:C (THR)          
             4.86                A|7:O (THR)          
             4.71                A|156:N (ASP)        
             4.62                B|156:N (ASP)        
             4.61                A|21:O (ILE)         
             3.49                A|21:CG2 (ILE)       
             3.22                A|21:CA (ILE)        
 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
           100.00                B|23:OH (TYR)        
           100.00                A|23:OH (TYR)        
            96.14                B|35:CG (GLN)        
            96.14                A|35:CG (GLN)        
            93.92                A|154:CG2 (THR)      
            93.92                B|154:CG2 (THR)      
            92.83                B|31:CD2 (LEU)       
            92.83                A|31:CD2 (LEU)       
            92.40                A|28:CD1 (LEU)       
            92.40                B|28:CD1 (LEU)       
            89.83                A|260:CG (MET)       
            89.83                B|260:CG (MET)       
            88.85                A|104:CD1 (LEU)      
            88.85                B|104:CD1 (LEU)      
            87.90                A|177:OE1 (GLN)      
            87.90                B|177:OE1 (GLN)      
            86.67                A|260:CE (MET)       
            86.67                B|260:CE (MET)       
            86.20                B|22:CG (LYS)        
            86.20                A|22:CG (LYS)        
            85.89                A|177:NE2 (GLN)      
            85.89                B|177:NE2 (GLN)      
            85.60                A|104:CD2 (LEU)      
            85.60                B|104:CD2 (LEU)      
            85.38                B|154:OG1 (THR)      
            85.38                A|154:OG1 (THR)      
            85.10                A|230:CE (LYS)       
            85.10                B|230:CE (LYS)       
            83.39                B|26:OE2 (GLU)       
            83.39                A|26:OE2 (GLU)       
            82.57                A|31:CD1 (LEU)       
            82.57                B|31:CD1 (LEU)       
            82.39                A|28:CD2 (LEU)       
            82.39                B|28:CD2 (LEU)       
            82.22                A|230:CD (LYS)       
            82.22                B|230:CD (LYS)       
            81.83                B|234:CG (LYS)       
            81.83                A|234:CG (LYS)       
            80.91                B|116:NE2 (GLN)      
            80.91                A|116:NE2 (GLN)      
            79.67                A|26:OE1 (GLU)       
            79.67                B|26:OE1 (GLU)       
            79.24                A|234:CD (LYS)       
            79.24                B|234:CD (LYS)       
            79.03                B|35:OE1 (GLN)       
            79.03                A|35:OE1 (GLN)       
            79.00                B|116:OE1 (GLN)      
            79.00                A|116:OE1 (GLN)      
            78.13                A|9:CG (ARG)         
            78.13                B|9:CG (ARG)         
            76.21                A|9:CD (ARG)         
            76.21                B|9:CD (ARG)         
            75.16                A|120:OD2 (ASP)      
            75.16                B|120:OD2 (ASP)      
            74.53                A|230:NZ (LYS)       
            74.53                B|230:NZ (LYS)       
            73.84                A|35:NE2 (GLN)       
            73.84                B|35:NE2 (GLN)       
            72.50                B|120:OD1 (ASP)      
            72.50                A|120:OD1 (ASP)      
            70.78                B|230:CG (LYS)       
            70.78                A|230:CG (LYS)       
            68.88                B|23:CE1 (TYR)       
            68.88                A|23:CE1 (TYR)       
            66.13                B|234:CE (LYS)       
            66.13                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.444
        11.1     A|186:O(HIS)        
         8.8     A|186:C(HIS)        
         7.9     A|86:CA(ASP)        
         7.6     A|10:C(PRO)         
         7.6     A|87:C(PRO)         
         7.6     A|187:CD(PRO)       
         7.2     A|186:CA(HIS)       
         7.1     A|187:N(PRO)        
         7.0     B|155:C(TRP)        
         6.8     B|215:CB(LEU)       
         6.7     A|187:CA(PRO)       
         6.4     A|86:N(ASP)         
         6.4     A|109:CA(LEU)       
         6.4     B|10:C(PRO)         
         6.2     A|86:O(ASP)         
         6.0     A|185:C(THR)        
         6.0     B|222:O(PHE)        
         5.9     A|87:CA(PRO)        
         5.9     B|215:CA(LEU)       
         5.8     A|85:C(ASN)         
         5.8     A|10:CA(PRO)        
         5.8     B|186:CA(HIS)       
         5.7     B|10:CA(PRO)        
         5.7     A|217:O(GLU)        
         5.4     A|187:C(PRO)        
         5.4     B|187:CA(PRO)       
         5.2     A|93:O(LEU)         
         5.2     A|11:C(PRO)         
         5.2     B|86:CA(ASP)        
         5.1     A|247:CD2(LEU)      
         5.1     B|109:CA(LEU)       
         5.0     A|185:O(THR)        
         4.9     A|215:CD2(LEU)      
         4.9     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.8     A|86:OD1(ASP)       
         4.8     A|9:CA(ARG)         
         4.8     A|186:N(HIS)        
         4.8     B|156:CA(ASP)       
         4.8     B|104:CD1(LEU)      
         4.7     B|12:CA(LEU)        
         4.6     A|58:CD1(LEU)       
         4.5     A|93:C(LEU)         
         4.5     B|46:CA(TYR)        
         4.5     A|94:CB(GLU)        
         4.5     A|46:CA(TYR)        
         4.4     A|84:C(VAL)         
         4.4     B|216:CA(PRO)       
         4.4     B|86:N(ASP)         
         4.4     B|186:C(HIS)        
         4.4     B|85:CA(ASN)        
         4.4     B|222:C(PHE)        
         4.3     B|89:CA(GLU)        
         4.3     A|207:CG2(ILE)      
         4.3     A|87:CB(PRO)        
         4.3     B|11:CA(PRO)        
         4.3     B|122:CB(LYS)       
         4.2     B|104:CA(LEU)       
         4.2     A|89:CB(GLU)        
         4.2     B|20:CA(LEU)        
         4.2     B|223:CB(MET)       
         4.2     B|155:CA(TRP)       
         4.2     A|11:N(PRO)         
         4.1     B|122:N(LYS)        
         4.1     B|90:CD(PRO)        
         4.1     A|84:CA(VAL)        
         4.1     B|114:CA(LEU)       
         4.1     A|89:O(GLU)         
         4.1     B|90:C(PRO)         
         4.1     B|111:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     A|86:C(ASP)         
         4.1     A|111:CA(LEU)       
         4.0     A|152:O(PRO)        
         4.0     B|218:N(GLU)        
         4.0     A|9:O(ARG)          
         4.0     B|11:C(PRO)         
         4.0     A|101:CA(PRO)       
         4.0     B|152:O(PRO)        
         4.0     B|9:O(ARG)          
         3.9     B|9:CA(ARG)         
         3.9     B|46:O(TYR)         
         3.9     A|81:CA(PHE)        
         3.9     B|84:C(VAL)         
         3.9     A|46:O(TYR)         
         3.9     B|87:CA(PRO)        
         3.9     B|184:CG(ARG)       
         3.8     B|178:CB(GLU)       
         3.8     A|289:CA(LEU)       
         3.8     B|219:CB(THR)       
         3.8     A|131:CA(ASN)       
         3.8     A|114:CA(LEU)       
         3.8     B|187:N(PRO)        
         3.8     A|154:CB(THR)       
         3.8     A|58:CA(LEU)        
         3.8     A|131:C(ASN)        
         3.7     A|154:CA(THR)       
         3.7     B|122:CA(LYS)       
         3.7     B|289:CA(LEU)       
         3.6     B|90:CA(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
