 
 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       0.528      2627.47       0.557
     ANGL bond angles (degs)        6406       2.000        1.23       0.769      7581.95       1.184
     TORS split-harmonic tors       1049       0.000       23.14       1.479         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.14                  3147.27       3.000
     TRIG.onal planes (angs)         110       2.000      0.0081       0.405        36.04       0.328
     PLAN general plane (angs)       666       5.000      0.0158       0.789      2073.70       3.114
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6786.94       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5087       4.000                             30870.28
     CHIRAL (gelly semiharmon)       584       5.000                                 9.24
     SIM similarity restraint for NCS and/or TARGET                               9619.40
     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                           2.96 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      0.0103         1.231  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.642       1.506      -0.136       0.039      -3.499    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.249     121.700     -13.549       2.500      -5.420    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.088     111.000      11.912       2.700       4.412    A|86:N=CA=C (ASP)
      99.662     111.000      11.338       2.700       4.199    B|222:N=CA=C (PHE)
     131.914     121.700     -10.214       2.500      -4.086    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.015     111.000      10.985       2.700       4.069    B|218:N=CA=C (GLU)
     121.972     111.600     -10.372       2.700      -3.841    B|185:CB=CA=C (THR)
     131.007     121.700      -9.307       2.500      -3.723    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.890     121.700      -9.190       2.500      -3.676    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     121.508     110.500     -11.008       3.000      -3.669    B|104:CD1=CG=CD2 (LEU)
     130.850     121.700      -9.150       2.500      -3.660    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     135.671     127.000      -8.671       2.400      -3.613    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     130.657     121.700      -8.957       2.500      -3.583    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.568     111.000       9.432       2.700       3.493    B|155:N=CA=C (TRP)
     120.382     111.000      -9.382       2.700      -3.475    B|86:N=CA=C (ASP)
     121.072     112.100      -8.972       2.600      -3.451    A|87:N=CA=C (PRO)
     120.296     111.000      -9.296       2.700      -3.443    A|239:N=CA=C (ASN)
     130.282     121.700      -8.582       2.500      -3.433    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     123.073     115.300      -7.773       2.300      -3.380    B|215:CA=CB=CG (LEU)
     120.082     111.000      -9.082       2.700      -3.364    B|239:N=CA=C (ASN)
     119.925     111.000      -8.925       2.700      -3.306    B|122:N=CA=C (LYS)
     102.119     111.000       8.881       2.700       3.289    A|93:N=CA=C (LEU)
     126.218     117.100      -9.118       2.800      -3.256    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     116.412     110.300      -6.112       1.900      -3.217    A|154:N=CA=CB (THR)
     118.443     111.700      -6.743       2.100      -3.211    A|87:CB=CA=C (PRO)
     119.658     111.000      -8.658       2.700      -3.207    A|147:N=CA=C (LYS)
     119.028     113.600      -5.428       1.700      -3.193    A|186:CA=CB=CG (HIS)
     129.585     121.700      -7.885       2.500      -3.154    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.511     111.000      -8.511       2.700      -3.152    B|292:N=CA=C (ARG)
     125.913     117.100      -8.813       2.800      -3.147    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     119.290     111.000      -8.290       2.700      -3.070    A|292:N=CA=C (ARG)
     120.119     113.400      -6.719       2.200      -3.054    B|178:CA=CB=CG (GLU)
     102.778     111.000       8.222       2.700       3.045    B|223:N=CA=C (MET)
     116.007     110.600      -5.407       1.800      -3.004    B|156:N=CA=CB (ASP)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.123      90.000      86.877      20.000       4.344    B|81:CA=CB=CG=CD1 (PHE)
       8.556      90.000      81.444      20.000       4.072    A|81:CA=CB=CG=CD1 (PHE)
       8.558      90.000      81.442      20.000       4.072    B|53:CA=CB=CG=CD1 (TRP)
       9.457      90.000      80.543      20.000       4.027    A|53:CA=CB=CG=CD1 (TRP)
    -119.877     -60.000      59.877      15.000       3.992    B|60:N=CA=CB=CG (MET)
    -119.351     -60.000      59.351      15.000       3.957    A|60:N=CA=CB=CG (MET)
     121.109     180.000      58.891      15.000       3.926    A|289:CA=CB=CG=CD2 (LEU)
     121.354     180.000      58.646      15.000       3.910    B|289:CA=CB=CG=CD2 (LEU)
      12.614      90.000      77.386      20.000       3.869    A|139:CA=CB=CG=CD1 (TYR)
      13.181      90.000      76.819      20.000       3.841    B|139:CA=CB=CG=CD1 (TYR)
    -117.224     -60.000      57.224      15.000       3.815    A|58:N=CA=CB=CG (LEU)
    -122.842    -180.000     -57.158      15.000      -3.811    A|93:CA=CB=CG=CD2 (LEU)
    -117.124     -60.000      57.124      15.000       3.808    B|208:N=CA=CB=CG (LEU)
    -123.143    -180.000     -56.857      15.000      -3.790    B|31:N=CA=CB=CG (LEU)
     116.608      60.000     -56.608      15.000      -3.774    A|94:CA=CB=CG=CD (GLU)
    -123.692    -180.000     -56.308      15.000      -3.754    A|122:N=CA=CB=CG (LYS)
     123.788     180.000      56.212      15.000       3.747    B|220:CA=CB=CG=SD (MET)
    -123.896    -180.000     -56.104      15.000      -3.740    A|31:N=CA=CB=CG (LEU)
    -115.710     -60.000      55.710      15.000       3.714    A|220:N=CA=CB=CG (MET)
     115.634      60.000     -55.634      15.000      -3.709    A|201:CG=CD=CE=NZ (LYS)
    -124.506    -180.000     -55.494      15.000      -3.700    B|20:N=CA=CB=CG (LEU)
    -124.624    -180.000     -55.376      15.000      -3.692    B|242:N=CA=CB=CG2 (THR)
    -124.793    -180.000     -55.207      15.000      -3.680    B|287:N=CA=CB=SG (CYS)
     114.571      60.000     -54.571      15.000      -3.638    A|22:CB=CG=CD=CE (LYS)
     125.454     180.000      54.546      15.000       3.636    B|223:CB=CG=SD=CE (MET)
    -125.644    -180.000     -54.356      15.000      -3.624    A|287:N=CA=CB=SG (CYS)
     113.975      60.000     -53.975      15.000      -3.598    B|201:CG=CD=CE=NZ (LYS)
    -113.817     -60.000      53.817      15.000       3.588    B|58:N=CA=CB=CG (LEU)
    -126.662    -180.000     -53.338      15.000      -3.556    B|58:CA=CB=CG=CD2 (LEU)
    -127.007    -180.000     -52.993      15.000      -3.533    B|275:CA=CB=CG=CD (ARG)
       7.011      60.000      52.989      15.000       3.533    B|215:N=CA=CB=CG (LEU)
    -127.088    -180.000     -52.912      15.000      -3.527    A|275:CA=CB=CG=CD (ARG)
     127.610     180.000      52.390      15.000       3.493    B|104:CA=CB=CG=CD2 (LEU)
     112.128      60.000     -52.128      15.000      -3.475    A|122:CA=CB=CG=CD (LYS)
     128.203     180.000      51.797      15.000       3.453    A|111:CA=CB=CG=CD2 (LEU)
     128.262     180.000      51.738      15.000       3.449    A|16:CG=CD=CE=NZ (LYS)
    -128.616    -180.000     -51.384      15.000      -3.426    B|94:N=CA=CB=CG (GLU)
     128.726     180.000      51.274      15.000       3.418    B|111:CA=CB=CG=CD2 (LEU)
    -128.751    -180.000     -51.249      15.000      -3.417    B|9:N=CA=CB=CG (ARG)
    -111.133     -60.000      51.133      15.000       3.409    A|206:CB=CG=CD=CE (LYS)
    -110.355     -60.000      50.355      15.000       3.357    B|206:CB=CG=CD=CE (LYS)
    -131.627    -180.000     -48.373      15.000      -3.225    A|12:N=CA=CB=CG (LEU)
    -131.806    -180.000     -48.194      15.000      -3.213    A|186:N=CA=CB=CG (HIS)
    -132.211    -180.000     -47.789      15.000      -3.186    B|260:N=CA=CB=CG (MET)
    -132.421    -180.000     -47.579      15.000      -3.172    A|106:CA=CB=CG=CD (LYS)
    -132.571    -180.000     -47.429      15.000      -3.162    A|289:N=CA=CB=CG (LEU)
      12.755      60.000      47.245      15.000       3.150    B|247:N=CA=CB=CG (LEU)
    -132.795    -180.000     -47.205      15.000      -3.147    B|289:N=CA=CB=CG (LEU)
     -13.436     -60.000     -46.564      15.000      -3.104    B|72:N=CA=CB=CG (ARG)
    -106.542     -60.000      46.542      15.000       3.103    A|209:N=CA=CB=CG (GLU)
    -106.304     -60.000      46.304      15.000       3.087    B|209:N=CA=CB=CG (GLU)
     105.833      60.000     -45.833      15.000      -3.056    B|154:N=CA=CB=CG2 (THR)
      14.486      60.000      45.514      15.000       3.034    A|247:N=CA=CB=CG (LEU)
    -134.648    -180.000     -45.352      15.000      -3.023    A|182:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.070       0.020       3.521    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.099    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       3.114       3.870       0.756       0.200       3.781    B|215:CB(LEU)=B|216:CA(PRO)
       2.877       3.590       0.713       0.200       3.563    A|111:CA=CD1 (LEU)
       2.883       3.590       0.707       0.200       3.536    B|111:CA=CD1 (LEU)
       2.572       3.270       0.698       0.200       3.488    A|185:C(THR)=A|186:O(HIS)
       2.765       3.460       0.695       0.200       3.477    B|24:O(PHE)=B|28:CD2(LEU)
       2.589       3.270       0.681       0.200       3.403    A|86:O(ASP)=A|87:C(PRO)
       2.512       3.190       0.678       0.200       3.388    A|186:O(HIS)=A|187:CD(PRO)
       2.917       3.590       0.673       0.200       3.367    A|58:CA=CD1 (LEU)
       2.771       3.440       0.669       0.200       3.344    A|93:O(LEU)=A|94:CB(GLU)
       2.930       3.590       0.660       0.200       3.302    B|31:CA=CD2 (LEU)
       2.782       3.440       0.658       0.200       3.291    B|222:O(PHE)=B|223:CB(MET)
       2.935       3.590       0.655       0.200       3.275    A|289:CA=CD1 (LEU)
       2.941       3.590       0.649       0.200       3.243    B|289:CA=CD1 (LEU)
       2.835       3.470       0.635       0.200       3.175    B|218:O(GLU)=B|219:CB(THR)
       2.911       3.540       0.629       0.200       3.145    B|122:CB=CE (LYS)
       2.947       3.570       0.623       0.200       3.116    A|86:CA(ASP)=A|87:CD(PRO)
       2.971       3.590       0.619       0.200       3.093    B|104:CA=CD1 (LEU)
       2.838       3.440       0.602       0.200       3.011    A|217:O(GLU)=A|218:CB(GLU)
 

  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)
             4.93                A|7:O (THR)          
             4.78                A|156:N (ASP)        
             4.68                B|156:N (ASP)        
             4.47                A|21:O (ILE)         
             4.45                A|7:C (THR)          
             3.99                A|204:CD1 (ILE)      
             3.97                B|204:CD1 (ILE)      
             3.65                A|21:CG2 (ILE)       
             3.56                A|21:CA (ILE)        
             3.21                A|21:CG1 (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                A|23:OH (TYR)        
           100.00                B|23:OH (TYR)        
            95.84                A|35:CG (GLN)        
            95.84                B|35:CG (GLN)        
            93.82                B|154:CG2 (THR)      
            93.82                A|154:CG2 (THR)      
            91.89                B|31:CD2 (LEU)       
            91.89                A|31:CD2 (LEU)       
            89.64                A|260:CG (MET)       
            89.64                B|260:CG (MET)       
            88.95                A|104:CD1 (LEU)      
            88.95                B|104:CD1 (LEU)      
            88.73                A|28:CD1 (LEU)       
            88.73                B|28:CD1 (LEU)       
            87.96                A|177:OE1 (GLN)      
            87.96                B|177:OE1 (GLN)      
            87.32                A|154:OG1 (THR)      
            87.32                B|154:OG1 (THR)      
            86.54                A|260:CE (MET)       
            86.54                B|260:CE (MET)       
            86.45                B|22:CG (LYS)        
            86.45                A|22:CG (LYS)        
            86.03                B|177:NE2 (GLN)      
            86.03                A|177:NE2 (GLN)      
            84.82                A|230:CE (LYS)       
            84.82                B|230:CE (LYS)       
            84.76                A|104:CD2 (LEU)      
            84.76                B|104:CD2 (LEU)      
            83.88                A|26:OE2 (GLU)       
            83.88                B|26:OE2 (GLU)       
            82.82                B|28:CD2 (LEU)       
            82.82                A|28:CD2 (LEU)       
            82.17                A|230:CD (LYS)       
            82.17                B|230:CD (LYS)       
            81.98                A|31:CD1 (LEU)       
            81.98                B|31:CD1 (LEU)       
            81.72                A|116:NE2 (GLN)      
            81.72                B|116:NE2 (GLN)      
            80.18                A|234:CG (LYS)       
            80.18                B|234:CG (LYS)       
            79.95                A|26:OE1 (GLU)       
            79.95                B|26:OE1 (GLU)       
            78.90                B|116:OE1 (GLN)      
            78.90                A|116:OE1 (GLN)      
            78.09                B|35:OE1 (GLN)       
            78.09                A|35:OE1 (GLN)       
            77.76                A|9:CG (ARG)         
            77.76                B|9:CG (ARG)         
            76.84                B|120:OD2 (ASP)      
            76.84                A|120:OD2 (ASP)      
            75.67                B|9:CD (ARG)         
            75.67                A|9:CD (ARG)         
            74.10                A|230:NZ (LYS)       
            74.10                B|230:NZ (LYS)       
            73.83                A|35:NE2 (GLN)       
            73.83                B|35:NE2 (GLN)       
            73.16                B|120:OD1 (ASP)      
            73.16                A|120:OD1 (ASP)      
            71.86                A|234:CD (LYS)       
            71.86                B|234:CD (LYS)       
            69.04                B|230:CG (LYS)       
            69.04                A|230:CG (LYS)       
            68.53                B|23:CE1 (TYR)       
            68.53                A|23:CE1 (TYR)       
            67.60                A|234:CE (LYS)       
            67.60                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.421
         9.3     A|186:O(HIS)        
         7.8     A|86:CA(ASP)        
         7.5     A|10:C(PRO)         
         7.2     A|186:C(HIS)        
         7.0     B|155:C(TRP)        
         6.8     A|186:CA(HIS)       
         6.6     B|10:C(PRO)         
         6.5     B|215:CB(LEU)       
         6.4     A|109:CA(LEU)       
         6.4     A|187:CA(PRO)       
         6.4     A|187:CD(PRO)       
         6.4     A|87:C(PRO)         
         6.2     A|86:O(ASP)         
         6.2     A|187:N(PRO)        
         6.1     A|86:N(ASP)         
         5.9     B|215:CA(LEU)       
         5.9     A|10:CA(PRO)        
         5.8     B|187:CA(PRO)       
         5.6     B|222:O(PHE)        
         5.6     A|85:C(ASN)         
         5.5     B|10:CA(PRO)        
         5.5     B|186:CA(HIS)       
         5.4     B|86:CA(ASP)        
         5.2     B|109:CA(LEU)       
         5.1     A|93:O(LEU)         
         5.0     A|87:CA(PRO)        
         5.0     A|11:C(PRO)         
         5.0     A|187:C(PRO)        
         5.0     A|185:C(THR)        
         4.9     B|156:N(ASP)        
         4.8     A|11:CA(PRO)        
         4.8     B|156:CA(ASP)       
         4.7     B|104:CD1(LEU)      
         4.6     A|217:O(GLU)        
         4.6     A|93:C(LEU)         
         4.5     B|12:CA(LEU)        
         4.5     B|46:CA(TYR)        
         4.5     A|89:O(GLU)         
         4.5     A|46:CA(TYR)        
         4.5     A|84:C(VAL)         
         4.4     B|86:N(ASP)         
         4.4     A|185:O(THR)        
         4.4     A|9:CA(ARG)         
         4.4     B|11:CA(PRO)        
         4.3     A|90:CD(PRO)        
         4.3     B|11:C(PRO)         
         4.3     B|104:CA(LEU)       
         4.3     B|89:CA(GLU)        
         4.3     A|89:CB(GLU)        
         4.3     B|20:CA(LEU)        
         4.3     B|216:CA(PRO)       
         4.2     B|186:C(HIS)        
         4.2     B|122:N(LYS)        
         4.2     B|85:CA(ASN)        
         4.2     A|152:O(PRO)        
         4.2     A|94:CB(GLU)        
         4.1     A|58:CD1(LEU)       
         4.1     B|152:O(PRO)        
         4.1     A|86:C(ASP)         
         4.1     B|222:C(PHE)        
         4.1     B|155:CA(TRP)       
         4.1     B|111:CA(LEU)       
         4.1     A|86:OD1(ASP)       
         4.1     B|28:CD2(LEU)       
         4.1     B|9:O(ARG)          
         4.1     A|84:CA(VAL)        
         4.1     B|122:CB(LYS)       
         4.1     A|58:CA(LEU)        
         4.0     A|111:CA(LEU)       
         4.0     B|114:CA(LEU)       
         4.0     B|101:CA(PRO)       
         4.0     A|215:CD2(LEU)      
         4.0     A|11:N(PRO)         
         4.0     B|46:O(TYR)         
         4.0     A|101:CA(PRO)       
         4.0     A|207:CG2(ILE)      
         4.0     A|89:CA(GLU)        
         3.9     A|9:O(ARG)          
         3.9     A|81:CA(PHE)        
         3.9     A|46:O(TYR)         
         3.9     B|86:C(ASP)         
         3.9     A|186:N(HIS)        
         3.9     B|218:N(GLU)        
         3.9     B|90:CD(PRO)        
         3.9     B|24:O(PHE)         
         3.9     A|289:CA(LEU)       
         3.9     B|223:CB(MET)       
         3.8     B|87:CA(PRO)        
         3.8     B|187:N(PRO)        
         3.8     A|131:CA(ASN)       
         3.8     B|84:C(VAL)         
         3.8     A|114:CA(LEU)       
         3.8     A|131:C(ASN)        
         3.8     B|289:CA(LEU)       
         3.8     A|154:CA(THR)       
         3.7     A|154:CB(THR)       
         3.7     A|99:CA(THR)        
         3.7     B|215:C(LEU)        
         3.7     B|9:CA(ARG)         
         3.7     B|90:C(PRO)         
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
