 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0104       0.531      2663.27       0.564
     ANGL bond angles (degs)        6406       2.000        1.25       0.784      7867.70       1.228
     TORS split-harmonic tors       1049       0.000       23.33       1.491         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.33                  3187.92       3.039
     TRIG.onal planes (angs)         110       2.000      0.0088       0.441        42.80       0.389
     PLAN general plane (angs)       666       5.000      0.0160       0.799      2124.65       3.190
     BCORrelations (angs*2)         4718      20.000       1.564       0.267      6716.63       1.424
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5085       4.000                             31257.06
     CHIRAL (gelly semiharmon)       584       5.000                                 6.99
     SIM similarity restraint for NCS and/or TARGET                              10077.42
     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                           2.99 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   135.18 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.254  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.650       1.506      -0.144       0.039      -3.695    A|187:CB=CG (PRO)
       1.588       1.524      -0.064       0.020      -3.183    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.177     121.700     -13.477       2.500      -5.391    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.268     121.700     -11.568       2.500      -4.627    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.843     111.000      12.157       2.700       4.503    B|222:N=CA=C (PHE)
      99.254     111.000      11.746       2.700       4.350    A|86:N=CA=C (ASP)
      99.620     111.000      11.380       2.700       4.215    B|218:N=CA=C (GLU)
     100.024     111.000      10.976       2.700       4.065    A|186:N=CA=C (HIS)
     136.748     127.000      -9.748       2.400      -4.061    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.409     111.600     -10.809       2.700      -4.004    B|185:CB=CA=C (THR)
     131.499     121.700      -9.799       2.500      -3.920    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.113     121.700      -9.413       2.500      -3.765    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.479     117.100     -10.379       2.800      -3.707    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.941     121.700      -9.241       2.500      -3.696    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     123.794     115.300      -8.494       2.300      -3.693    B|215:CA=CB=CG (LEU)
     130.929     121.700      -9.229       2.500      -3.692    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.217     111.000       9.783       2.700       3.623    B|155:N=CA=C (TRP)
     121.369     110.500     -10.869       3.000      -3.623    B|104:CD1=CG=CD2 (LEU)
     120.771     111.000      -9.771       2.700      -3.619    B|86:N=CA=C (ASP)
     130.722     121.700      -9.022       2.500      -3.609    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.419     121.700      -8.719       2.500      -3.488    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     114.531     121.100       6.569       1.900       3.458    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.220     111.000      -9.220       2.700      -3.415    B|239:N=CA=C (ASN)
     120.117     111.000      -9.117       2.700      -3.377    A|239:N=CA=C (ASN)
     101.938     111.000       9.062       2.700       3.356    A|93:N=CA=C (LEU)
     119.924     111.000      -8.924       2.700      -3.305    A|147:N=CA=C (LYS)
     120.681     112.100      -8.581       2.600      -3.300    A|87:N=CA=C (PRO)
     126.290     117.100      -9.190       2.800      -3.282    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     116.485     110.600      -5.885       1.800      -3.269    A|9:N=CA=CB (ARG)
     113.457     120.600       7.143       2.200       3.247    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     102.331     111.000       8.669       2.700       3.211    B|223:N=CA=C (MET)
     116.399     110.300      -6.099       1.900      -3.210    A|154:N=CA=CB (THR)
     119.621     111.000      -8.621       2.700      -3.193    B|122:N=CA=C (LYS)
     116.744     110.400      -6.344       2.000      -3.172    B|247:N=CA=CB (LEU)
     120.362     113.400      -6.962       2.200      -3.165    B|178:CA=CB=CG (GLU)
     116.235     110.600      -5.635       1.800      -3.131    B|89:N=CA=CB (GLU)
     129.388     121.700      -7.688       2.500      -3.075    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     116.122     110.600      -5.522       1.800      -3.068    B|156:N=CA=CB (ASP)
     104.279     110.400       6.121       2.000       3.061    B|178:CB=CA=C (GLU)
     119.223     111.000      -8.223       2.700      -3.046    B|292:N=CA=C (ARG)
     102.818     111.000       8.182       2.700       3.030    B|46:N=CA=C (TYR)
     118.048     111.700      -6.348       2.100      -3.023    A|87:CB=CA=C (PRO)
     119.130     111.000      -8.130       2.700      -3.011    B|147:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.500      90.000      87.500      20.000       4.375    B|81:CA=CB=CG=CD1 (PHE)
       8.149      90.000      81.851      20.000       4.093    B|53:CA=CB=CG=CD1 (TRP)
       8.278      90.000      81.722      20.000       4.086    A|81:CA=CB=CG=CD1 (PHE)
       9.404      90.000      80.596      20.000       4.030    A|53:CA=CB=CG=CD1 (TRP)
    -120.088    -180.000     -59.912      15.000      -3.994    B|60:N=CA=CB=CG (MET)
    -120.146    -180.000     -59.854      15.000      -3.990    B|58:N=CA=CB=CG (LEU)
    -120.188    -180.000     -59.812      15.000      -3.987    A|220:N=CA=CB=CG (MET)
    -119.346     -60.000      59.346      15.000       3.956    A|60:N=CA=CB=CG (MET)
     121.172     180.000      58.828      15.000       3.922    B|220:CA=CB=CG=SD (MET)
     118.752      60.000     -58.752      15.000      -3.917    B|289:CA=CB=CG=CD2 (LEU)
     118.511      60.000     -58.511      15.000      -3.901    A|289:CA=CB=CG=CD2 (LEU)
      12.117      90.000      77.883      20.000       3.894    A|139:CA=CB=CG=CD1 (TYR)
      12.885      90.000      77.115      20.000       3.856    B|139:CA=CB=CG=CD1 (TYR)
    -117.624     -60.000      57.624      15.000       3.842    A|93:CA=CB=CG=CD2 (LEU)
     122.390     180.000      57.610      15.000       3.841    A|22:CB=CG=CD=CE (LYS)
    -117.513     -60.000      57.513      15.000       3.834    B|208:N=CA=CB=CG (LEU)
    -123.125    -180.000     -56.875      15.000      -3.792    B|20:N=CA=CB=CG (LEU)
     123.143     180.000      56.857      15.000       3.790    A|94:CA=CB=CG=CD (GLU)
     116.645      60.000     -56.645      15.000      -3.776    A|122:CA=CB=CG=CD (LYS)
    -123.363    -180.000     -56.637      15.000      -3.776    A|31:N=CA=CB=CG (LEU)
    -123.601    -180.000     -56.399      15.000      -3.760    B|31:N=CA=CB=CG (LEU)
    -123.862    -180.000     -56.138      15.000      -3.743    B|287:N=CA=CB=SG (CYS)
    -125.305    -180.000     -54.695      15.000      -3.646    A|287:N=CA=CB=SG (CYS)
     125.652     180.000      54.348      15.000       3.623    B|104:CA=CB=CG=CD2 (LEU)
    -125.849    -180.000     -54.151      15.000      -3.610    A|58:N=CA=CB=CG (LEU)
    -125.955    -180.000     -54.045      15.000      -3.603    B|242:N=CA=CB=CG2 (THR)
    -127.172    -180.000     -52.828      15.000      -3.522    A|122:N=CA=CB=CG (LYS)
       7.596      60.000      52.404      15.000       3.494    B|215:N=CA=CB=CG (LEU)
     127.987     180.000      52.013      15.000       3.468    A|16:CG=CD=CE=NZ (LYS)
    -128.010    -180.000     -51.990      15.000      -3.466    A|275:CA=CB=CG=CD (ARG)
    -128.113    -180.000     -51.887      15.000      -3.459    B|275:CA=CB=CG=CD (ARG)
     128.304     180.000      51.696      15.000       3.446    A|204:CA=CB=CG1=CD1 (ILE)
    -128.426    -180.000     -51.574      15.000      -3.438    B|22:CG=CD=CE=NZ (LYS)
       8.833      60.000      51.167      15.000       3.411    B|247:N=CA=CB=CG (LEU)
    -111.112     -60.000      51.112      15.000       3.407    A|206:CB=CG=CD=CE (LYS)
     128.916     180.000      51.084      15.000       3.406    A|111:CA=CB=CG=CD2 (LEU)
       8.991      60.000      51.009      15.000       3.401    A|247:N=CA=CB=CG (LEU)
    -129.029    -180.000     -50.971      15.000      -3.398    A|106:CA=CB=CG=CD (LYS)
     129.504     180.000      50.496      15.000       3.366    B|111:CA=CB=CG=CD2 (LEU)
    -109.968     -60.000      49.968      15.000       3.331    B|206:CB=CG=CD=CE (LYS)
     109.763      60.000     -49.763      15.000      -3.318    A|201:CG=CD=CE=NZ (LYS)
    -130.513    -180.000     -49.487      15.000      -3.299    A|289:N=CA=CB=CG (LEU)
     109.405      60.000     -49.405      15.000      -3.294    B|154:N=CA=CB=CG2 (THR)
     130.678     180.000      49.322      15.000       3.288    B|223:CB=CG=SD=CE (MET)
    -130.871    -180.000     -49.129      15.000      -3.275    B|289:N=CA=CB=CG (LEU)
    -130.884    -180.000     -49.116      15.000      -3.274    B|9:N=CA=CB=CG (ARG)
     108.700      60.000     -48.700      15.000      -3.247    B|201:CG=CD=CE=NZ (LYS)
    -131.772    -180.000     -48.228      15.000      -3.215    A|186:N=CA=CB=CG (HIS)
    -132.024    -180.000     -47.976      15.000      -3.198    A|12:N=CA=CB=CG (LEU)
    -132.660    -180.000     -47.340      15.000      -3.156    B|260:N=CA=CB=CG (MET)
    -105.908     -60.000      45.908      15.000       3.061    A|209:N=CA=CB=CG (GLU)
    -134.234    -180.000     -45.766      15.000      -3.051    B|94:N=CA=CB=CG (GLU)
    -134.269    -180.000     -45.731      15.000      -3.049    A|7:N=CA=CB=CG2 (THR)
     105.435      60.000     -45.435      15.000      -3.029    B|217:CA=CB=CG=CD (GLU)
    -105.008     -60.000      45.008      15.000       3.001    B|209:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.078       0.020       3.889    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
       2.458       3.270       0.812       0.200       4.062    A|185:C(THR)=A|186:O(HIS)
       3.108       3.870       0.762       0.200       3.809    B|215:CB(LEU)=B|216:CA(PRO)
       2.451       3.190       0.739       0.200       3.697    A|186:O(HIS)=A|187:CD(PRO)
       2.873       3.590       0.717       0.200       3.585    A|111:CA=CD1 (LEU)
       2.878       3.590       0.712       0.200       3.560    B|111:CA=CD1 (LEU)
       2.739       3.440       0.701       0.200       3.507    B|222:O(PHE)=B|223:CB(MET)
       2.574       3.270       0.696       0.200       3.482    A|86:O(ASP)=A|87:C(PRO)
       2.750       3.440       0.690       0.200       3.451    A|93:O(LEU)=A|94:CB(GLU)
       2.839       3.520       0.681       0.200       3.403    B|184:CG=NH1 (ARG)
       2.811       3.470       0.659       0.200       3.293    B|218:O(GLU)=B|219:CB(THR)
       2.944       3.590       0.646       0.200       3.228    B|31:CA=CD2 (LEU)
       2.895       3.540       0.645       0.200       3.224    B|122:CB=CE (LYS)
       3.236       3.880       0.644       0.200       3.222    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.950       3.590       0.640       0.200       3.198    A|289:CA=CD1 (LEU)
       2.952       3.590       0.638       0.200       3.191    B|289:CA=CD1 (LEU)
       3.243       3.860       0.617       0.200       3.087    A|215:CD2(LEU)=A|220:CG(MET)
       2.975       3.590       0.615       0.200       3.077    B|104:CA=CD1 (LEU)
       2.657       3.270       0.613       0.200       3.065    A|216:C(PRO)=A|217:O(GLU)
       2.981       3.590       0.609       0.200       3.045    A|58:CA=CD1 (LEU)
       2.962       3.570       0.608       0.200       3.041    A|86:CA(ASP)=A|87:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            8 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:C (THR)          
             4.65                A|21:O (ILE)         
             4.65                A|156:N (ASP)        
             4.64                A|7:O (THR)          
             4.57                B|156:N (ASP)        
             3.53                B|247:CD2 (LEU)      
             3.49                A|247:CD2 (LEU)      
             3.17                A|21:CG2 (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)        
            96.36                B|35:CG (GLN)        
            96.36                A|35:CG (GLN)        
            94.61                A|28:CD1 (LEU)       
            94.61                B|28:CD1 (LEU)       
            93.99                B|154:CG2 (THR)      
            93.99                A|154:CG2 (THR)      
            93.42                A|31:CD2 (LEU)       
            93.42                B|31:CD2 (LEU)       
            89.99                A|260:CG (MET)       
            89.99                B|260:CG (MET)       
            88.79                B|104:CD1 (LEU)      
            88.79                A|104:CD1 (LEU)      
            87.85                B|177:OE1 (GLN)      
            87.85                A|177:OE1 (GLN)      
            86.69                B|260:CE (MET)       
            86.69                A|260:CE (MET)       
            86.12                B|22:CG (LYS)        
            86.12                A|22:CG (LYS)        
            85.83                B|177:NE2 (GLN)      
            85.83                A|177:NE2 (GLN)      
            85.71                B|104:CD2 (LEU)      
            85.71                A|104:CD2 (LEU)      
            85.57                B|230:CE (LYS)       
            85.57                A|230:CE (LYS)       
            84.66                A|154:OG1 (THR)      
            84.66                B|154:OG1 (THR)      
            83.20                A|26:OE2 (GLU)       
            83.20                B|26:OE2 (GLU)       
            82.57                A|234:CG (LYS)       
            82.57                B|234:CG (LYS)       
            82.56                B|28:CD2 (LEU)       
            82.56                A|28:CD2 (LEU)       
            82.51                B|234:CD (LYS)       
            82.51                A|234:CD (LYS)       
            82.13                B|230:CD (LYS)       
            82.13                A|230:CD (LYS)       
            81.95                A|31:CD1 (LEU)       
            81.95                B|31:CD1 (LEU)       
            80.31                A|116:NE2 (GLN)      
            80.31                B|116:NE2 (GLN)      
            79.62                A|26:OE1 (GLU)       
            79.62                B|26:OE1 (GLU)       
            79.51                A|35:OE1 (GLN)       
            79.51                B|35:OE1 (GLN)       
            78.68                B|116:OE1 (GLN)      
            78.68                A|116:OE1 (GLN)      
            78.42                A|9:CG (ARG)         
            78.42                B|9:CG (ARG)         
            76.80                A|9:CD (ARG)         
            76.80                B|9:CD (ARG)         
            74.69                B|230:NZ (LYS)       
            74.69                A|230:NZ (LYS)       
            74.59                A|120:OD2 (ASP)      
            74.59                B|120:OD2 (ASP)      
            73.82                A|35:NE2 (GLN)       
            73.82                B|35:NE2 (GLN)       
            71.59                B|120:OD1 (ASP)      
            71.59                A|120:OD1 (ASP)      
            71.14                A|230:CG (LYS)       
            71.14                B|230:CG (LYS)       
            68.97                B|23:CE1 (TYR)       
            68.97                A|23:CE1 (TYR)       
            66.37                A|234:CE (LYS)       
            66.37                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.487
        11.7     A|186:O(HIS)        
         9.7     A|186:C(HIS)        
         8.3     A|187:CD(PRO)       
         8.0     A|86:CA(ASP)        
         7.8     A|10:C(PRO)         
         7.8     A|187:N(PRO)        
         7.5     A|186:CA(HIS)       
         7.0     A|187:CA(PRO)       
         7.0     B|215:CB(LEU)       
         7.0     A|87:C(PRO)         
         6.9     B|155:C(TRP)        
         6.4     B|10:C(PRO)         
         6.4     A|109:CA(LEU)       
         6.4     A|86:N(ASP)         
         6.4     A|217:O(GLU)        
         6.3     A|185:C(THR)        
         6.2     B|222:O(PHE)        
         6.1     A|86:O(ASP)         
         6.1     A|87:CA(PRO)        
         6.0     B|186:CA(HIS)       
         5.9     A|10:CA(PRO)        
         5.8     B|215:CA(LEU)       
         5.8     A|215:CD2(LEU)      
         5.8     B|10:CA(PRO)        
         5.7     A|85:C(ASN)         
         5.6     A|187:C(PRO)        
         5.3     A|93:O(LEU)         
         5.3     A|11:C(PRO)         
         5.2     A|247:CD2(LEU)      
         5.1     A|185:O(THR)        
         5.1     A|11:CA(PRO)        
         5.1     A|86:OD1(ASP)       
         5.1     A|186:N(HIS)        
         5.1     B|187:CA(PRO)       
         5.1     A|9:CA(ARG)         
         5.0     B|109:CA(LEU)       
         5.0     B|86:CA(ASP)        
         4.8     B|12:CA(LEU)        
         4.8     B|104:CD1(LEU)      
         4.8     B|156:N(ASP)        
         4.8     A|87:CB(PRO)        
         4.7     B|156:CA(ASP)       
         4.7     A|58:CD1(LEU)       
         4.6     A|94:CB(GLU)        
         4.5     B|89:CA(GLU)        
         4.5     B|184:CG(ARG)       
         4.5     B|46:CA(TYR)        
         4.5     A|207:CG2(ILE)      
         4.4     A|84:C(VAL)         
         4.4     A|46:CA(TYR)        
         4.4     B|222:C(PHE)        
         4.4     A|93:C(LEU)         
         4.4     B|86:N(ASP)         
         4.4     B|85:CA(ASN)        
         4.3     B|122:CB(LYS)       
         4.3     A|11:N(PRO)         
         4.3     A|89:CB(GLU)        
         4.3     B|223:CB(MET)       
         4.3     B|216:CA(PRO)       
         4.2     B|90:CD(PRO)        
         4.2     B|104:CA(LEU)       
         4.2     B|20:CA(LEU)        
         4.2     B|186:C(HIS)        
         4.1     B|155:CA(TRP)       
         4.1     B|122:N(LYS)        
         4.1     A|86:C(ASP)         
         4.1     B|90:C(PRO)         
         4.1     A|9:O(ARG)          
         4.1     B|111:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     B|114:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.1     B|9:CA(ARG)         
         4.0     B|11:CA(PRO)        
         4.0     A|84:CA(VAL)        
         4.0     A|101:CA(PRO)       
         4.0     B|84:C(VAL)         
         4.0     B|9:O(ARG)          
         4.0     B|218:N(GLU)        
         4.0     A|152:O(PRO)        
         3.9     A|81:CA(PHE)        
         3.9     B|87:CA(PRO)        
         3.9     B|46:O(TYR)         
         3.9     B|152:O(PRO)        
         3.9     B|11:C(PRO)         
         3.9     B|219:CB(THR)       
         3.9     A|46:O(TYR)         
         3.9     B|178:CB(GLU)       
         3.8     A|89:O(GLU)         
         3.8     B|185:C(THR)        
         3.8     A|90:C(PRO)         
         3.8     B|90:CA(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     A|154:CB(THR)       
         3.8     A|216:CD(PRO)       
         3.7     A|131:CA(ASN)       
         3.7     A|131:C(ASN)        
         3.7     B|215:C(LEU)        
         3.7     A|289:CA(LEU)       
         3.7     A|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)
