 
 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       0.529      2644.34       0.560
     ANGL bond angles (degs)        6406       2.000        1.23       0.772      7628.19       1.191
     TORS split-harmonic tors       1049       0.000       23.23       1.484         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.23                  3165.26       3.017
     TRIG.onal planes (angs)         110       2.000      0.0084       0.418        38.45       0.350
     PLAN general plane (angs)       666       5.000      0.0158       0.790      2079.14       3.122
     BCORrelations (angs*2)         4718      20.000       1.570       0.268      6768.67       1.435
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5084       4.000                             31023.66
     CHIRAL (gelly semiharmon)       584       5.000                                 8.16
     SIM similarity restraint for NCS and/or TARGET                               9805.46
     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                           2.97 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      0.0104         1.235  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.659       1.506      -0.153       0.039      -3.914    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.238     121.700     -13.538       2.500      -5.415    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.812     111.000      12.188       2.700       4.514    A|86:N=CA=C (ASP)
      99.272     111.000      11.728       2.700       4.344    B|222:N=CA=C (PHE)
     132.468     121.700     -10.768       2.500      -4.307    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      99.645     111.000      11.355       2.700       4.205    B|218:N=CA=C (GLU)
     122.145     111.600     -10.545       2.700      -3.906    B|185:CB=CA=C (THR)
     121.511     111.000     -10.511       2.700      -3.893    B|86:N=CA=C (ASP)
     131.167     121.700      -9.467       2.500      -3.787    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     135.987     127.000      -8.987       2.400      -3.744    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     131.026     121.700      -9.326       2.500      -3.730    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     123.809     115.300      -8.509       2.300      -3.699    B|215:CA=CB=CG (LEU)
     130.871     121.700      -9.171       2.500      -3.668    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.805     121.700      -9.105       2.500      -3.642    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.367     110.500     -10.867       3.000      -3.622    B|104:CD1=CG=CD2 (LEU)
     101.454     111.000       9.546       2.700       3.535    B|155:N=CA=C (TRP)
     101.498     111.000       9.502       2.700       3.519    A|186:N=CA=C (HIS)
     130.354     121.700      -8.654       2.500      -3.462    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     126.694     117.100      -9.594       2.800      -3.426    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.202     111.000      -9.202       2.700      -3.408    B|239:N=CA=C (ASN)
     120.189     111.000      -9.189       2.700      -3.403    A|239:N=CA=C (ASN)
     101.836     111.000       9.164       2.700       3.394    A|93:N=CA=C (LEU)
     118.732     111.700      -7.032       2.100      -3.349    A|87:CB=CA=C (PRO)
     119.817     111.000      -8.817       2.700      -3.266    A|147:N=CA=C (LYS)
     116.484     110.300      -6.184       1.900      -3.255    A|154:N=CA=CB (THR)
     116.418     110.600      -5.818       1.800      -3.232    B|89:N=CA=CB (GLU)
     119.723     111.000      -8.723       2.700      -3.231    B|122:N=CA=C (LYS)
     115.043     121.100       6.057       1.900       3.188    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     125.976     117.100      -8.876       2.800      -3.170    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     120.321     112.100      -8.221       2.600      -3.162    A|87:N=CA=C (PRO)
     129.517     121.700      -7.817       2.500      -3.127    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     120.278     113.400      -6.878       2.200      -3.126    B|178:CA=CB=CG (GLU)
     119.440     111.000      -8.440       2.700      -3.126    B|292:N=CA=C (ARG)
     129.380     121.700      -7.680       2.500      -3.072    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     120.725     113.100      -7.625       2.500      -3.050    B|88:N=CA=C (GLY)
     119.209     111.000      -8.209       2.700      -3.040    A|292:N=CA=C (ARG)
     102.814     111.000       8.186       2.700       3.032    B|46:N=CA=C (TYR)
     116.049     110.600      -5.449       1.800      -3.027    B|156:N=CA=CB (ASP)
     102.833     111.000       8.167       2.700       3.025    B|223:N=CA=C (MET)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.918      90.000      87.082      20.000       4.354    B|81:CA=CB=CG=CD1 (PHE)
       8.325      90.000      81.675      20.000       4.084    A|81:CA=CB=CG=CD1 (PHE)
       8.446      90.000      81.554      20.000       4.078    B|53:CA=CB=CG=CD1 (TRP)
       9.354      90.000      80.646      20.000       4.032    A|53:CA=CB=CG=CD1 (TRP)
     119.979      60.000     -59.979      15.000      -3.999    A|289:CA=CB=CG=CD2 (LEU)
    -119.949     -60.000      59.949      15.000       3.997    B|60:N=CA=CB=CG (MET)
     119.933      60.000     -59.933      15.000      -3.996    B|289:CA=CB=CG=CD2 (LEU)
     119.705      60.000     -59.705      15.000      -3.980    A|94:CA=CB=CG=CD (GLU)
    -120.474    -180.000     -59.526      15.000      -3.968    A|93:CA=CB=CG=CD2 (LEU)
    -119.350     -60.000      59.350      15.000       3.957    A|60:N=CA=CB=CG (MET)
      12.466      90.000      77.534      20.000       3.877    A|139:CA=CB=CG=CD1 (TYR)
    -121.967    -180.000     -58.033      15.000      -3.869    A|58:N=CA=CB=CG (LEU)
    -117.898     -60.000      57.898      15.000       3.860    A|220:N=CA=CB=CG (MET)
     117.711      60.000     -57.711      15.000      -3.847    A|22:CB=CG=CD=CE (LYS)
      13.228      90.000      76.772      20.000       3.839    B|139:CA=CB=CG=CD1 (TYR)
    -122.514    -180.000     -57.486      15.000      -3.832    B|31:N=CA=CB=CG (LEU)
    -117.395     -60.000      57.395      15.000       3.826    B|208:N=CA=CB=CG (LEU)
     122.728     180.000      57.272      15.000       3.818    B|220:CA=CB=CG=SD (MET)
    -116.602     -60.000      56.602      15.000       3.773    B|58:N=CA=CB=CG (LEU)
    -123.983    -180.000     -56.017      15.000      -3.734    B|20:N=CA=CB=CG (LEU)
    -124.493    -180.000     -55.507      15.000      -3.700    B|287:N=CA=CB=SG (CYS)
    -124.729    -180.000     -55.271      15.000      -3.685    A|31:N=CA=CB=CG (LEU)
    -125.141    -180.000     -54.859      15.000      -3.657    B|242:N=CA=CB=CG2 (THR)
    -125.236    -180.000     -54.764      15.000      -3.651    A|122:N=CA=CB=CG (LYS)
    -125.369    -180.000     -54.631      15.000      -3.642    A|287:N=CA=CB=SG (CYS)
     114.287      60.000     -54.287      15.000      -3.619    A|122:CA=CB=CG=CD (LYS)
     126.548     180.000      53.452      15.000       3.563    B|104:CA=CB=CG=CD2 (LEU)
     113.039      60.000     -53.039      15.000      -3.536    A|201:CG=CD=CE=NZ (LYS)
       7.094      60.000      52.906      15.000       3.527    B|215:N=CA=CB=CG (LEU)
    -127.516    -180.000     -52.484      15.000      -3.499    A|275:CA=CB=CG=CD (ARG)
    -127.586    -180.000     -52.414      15.000      -3.494    B|275:CA=CB=CG=CD (ARG)
     128.013     180.000      51.987      15.000       3.466    B|223:CB=CG=SD=CE (MET)
     128.094     180.000      51.906      15.000       3.460    A|16:CG=CD=CE=NZ (LYS)
     128.473     180.000      51.527      15.000       3.435    A|111:CA=CB=CG=CD2 (LEU)
     111.136      60.000     -51.136      15.000      -3.409    B|201:CG=CD=CE=NZ (LYS)
    -128.937    -180.000     -51.063      15.000      -3.404    B|9:N=CA=CB=CG (ARG)
     129.000     180.000      51.000      15.000       3.400    B|111:CA=CB=CG=CD2 (LEU)
       9.300      60.000      50.700      15.000       3.380    B|247:N=CA=CB=CG (LEU)
    -110.567     -60.000      50.567      15.000       3.371    B|206:CB=CG=CD=CE (LYS)
    -110.322     -60.000      50.322      15.000       3.355    A|206:CB=CG=CD=CE (LYS)
    -130.969    -180.000     -49.031      15.000      -3.269    A|106:CA=CB=CG=CD (LYS)
    -131.151    -180.000     -48.849      15.000      -3.257    B|94:N=CA=CB=CG (GLU)
    -131.622    -180.000     -48.378      15.000      -3.225    A|12:N=CA=CB=CG (LEU)
    -131.665    -180.000     -48.335      15.000      -3.222    A|289:N=CA=CB=CG (LEU)
    -131.773    -180.000     -48.227      15.000      -3.215    B|289:N=CA=CB=CG (LEU)
    -132.050    -180.000     -47.950      15.000      -3.197    A|186:N=CA=CB=CG (HIS)
    -132.068    -180.000     -47.932      15.000      -3.195    B|58:CA=CB=CG=CD2 (LEU)
    -132.387    -180.000     -47.613      15.000      -3.174    B|260:N=CA=CB=CG (MET)
     107.466      60.000     -47.466      15.000      -3.164    B|154:N=CA=CB=CG2 (THR)
    -106.228     -60.000      46.228      15.000       3.082    A|209:N=CA=CB=CG (GLU)
    -105.888     -60.000      45.888      15.000       3.059    B|209:N=CA=CB=CG (GLU)
     -14.466     -60.000     -45.534      15.000      -3.036    B|72:N=CA=CB=CG (ARG)
    -134.693    -180.000     -45.307      15.000      -3.020    B|22:CG=CD=CE=NZ (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.072       0.020       3.602    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.060       0.020       3.001    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
       2.513       3.270       0.757       0.200       3.787    A|185:C(THR)=A|186:O(HIS)
       3.113       3.870       0.757       0.200       3.785    B|215:CB(LEU)=B|216:CA(PRO)
       2.876       3.590       0.714       0.200       3.568    A|111:CA=CD1 (LEU)
       2.478       3.190       0.712       0.200       3.561    A|186:O(HIS)=A|187:CD(PRO)
       2.880       3.590       0.710       0.200       3.548    B|111:CA=CD1 (LEU)
       2.571       3.270       0.699       0.200       3.497    A|86:O(ASP)=A|87:C(PRO)
       2.758       3.440       0.682       0.200       3.408    B|222:O(PHE)=B|223:CB(MET)
       2.765       3.440       0.675       0.200       3.375    A|93:O(LEU)=A|94:CB(GLU)
       2.935       3.590       0.655       0.200       3.273    B|31:CA=CD2 (LEU)
       2.940       3.590       0.650       0.200       3.251    A|58:CA=CD1 (LEU)
       2.942       3.590       0.648       0.200       3.242    A|289:CA=CD1 (LEU)
       2.813       3.460       0.647       0.200       3.236    B|24:O(PHE)=B|28:CD2(LEU)
       2.945       3.590       0.645       0.200       3.223    B|289:CA=CD1 (LEU)
       2.830       3.470       0.640       0.200       3.200    B|218:O(GLU)=B|219:CB(THR)
       2.903       3.540       0.637       0.200       3.187    B|122:CB=CE (LYS)
       2.953       3.570       0.617       0.200       3.083    A|86:CA(ASP)=A|87:CD(PRO)
       2.974       3.590       0.616       0.200       3.082    B|104:CA=CD1 (LEU)
 

  Have      0 atom centres with inverted chirality and 
           10 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)
             4.89                A|7:O (THR)          
             4.82                A|7:C (THR)          
             4.74                A|156:N (ASP)        
             4.64                B|156:N (ASP)        
             4.61                A|21:O (ILE)         
             3.59                A|21:CG2 (ILE)       
             3.41                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)        
            96.02                B|35:CG (GLN)        
            96.02                A|35:CG (GLN)        
            93.88                A|154:CG2 (THR)      
            93.88                B|154:CG2 (THR)      
            92.47                A|31:CD2 (LEU)       
            92.47                B|31:CD2 (LEU)       
            90.71                B|28:CD1 (LEU)       
            90.71                A|28:CD1 (LEU)       
            89.76                A|260:CG (MET)       
            89.76                B|260:CG (MET)       
            88.89                B|104:CD1 (LEU)      
            88.89                A|104:CD1 (LEU)      
            87.93                B|177:OE1 (GLN)      
            87.93                A|177:OE1 (GLN)      
            86.63                A|260:CE (MET)       
            86.63                B|260:CE (MET)       
            86.23                B|22:CG (LYS)        
            86.23                A|22:CG (LYS)        
            86.01                A|154:OG1 (THR)      
            86.01                B|154:OG1 (THR)      
            85.93                B|177:NE2 (GLN)      
            85.93                A|177:NE2 (GLN)      
            85.37                B|104:CD2 (LEU)      
            85.37                A|104:CD2 (LEU)      
            84.88                B|230:CE (LYS)       
            84.88                A|230:CE (LYS)       
            83.51                A|26:OE2 (GLU)       
            83.51                B|26:OE2 (GLU)       
            82.52                B|31:CD1 (LEU)       
            82.52                A|31:CD1 (LEU)       
            82.45                A|28:CD2 (LEU)       
            82.45                B|28:CD2 (LEU)       
            82.19                A|230:CD (LYS)       
            82.19                B|230:CD (LYS)       
            81.43                B|234:CG (LYS)       
            81.43                A|234:CG (LYS)       
            81.11                B|116:NE2 (GLN)      
            81.11                A|116:NE2 (GLN)      
            79.75                B|26:OE1 (GLU)       
            79.75                A|26:OE1 (GLU)       
            78.95                B|116:OE1 (GLN)      
            78.95                A|116:OE1 (GLN)      
            78.55                B|35:OE1 (GLN)       
            78.55                A|35:OE1 (GLN)       
            78.03                A|9:CG (ARG)         
            78.03                B|9:CG (ARG)         
            76.75                A|234:CD (LYS)       
            76.75                B|234:CD (LYS)       
            76.04                A|9:CD (ARG)         
            76.04                B|9:CD (ARG)         
            75.54                B|120:OD2 (ASP)      
            75.54                A|120:OD2 (ASP)      
            74.32                B|230:NZ (LYS)       
            74.32                A|230:NZ (LYS)       
            73.88                A|35:NE2 (GLN)       
            73.88                B|35:NE2 (GLN)       
            72.84                A|120:OD1 (ASP)      
            72.84                B|120:OD1 (ASP)      
            70.15                A|230:CG (LYS)       
            70.15                B|230:CG (LYS)       
            68.76                B|23:CE1 (TYR)       
            68.76                A|23:CE1 (TYR)       
            66.55                A|234:CE (LYS)       
            66.55                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.424
        10.5     A|186:O(HIS)        
         8.3     A|186:C(HIS)        
         7.9     A|86:CA(ASP)        
         7.6     A|10:C(PRO)         
         7.2     A|187:CD(PRO)       
         7.1     A|87:C(PRO)         
         7.1     B|155:C(TRP)        
         7.0     A|186:CA(HIS)       
         6.8     B|215:CB(LEU)       
         6.7     A|187:N(PRO)        
         6.5     A|187:CA(PRO)       
         6.4     A|109:CA(LEU)       
         6.4     A|86:N(ASP)         
         6.4     B|10:C(PRO)         
         6.2     A|86:O(ASP)         
         5.9     B|222:O(PHE)        
         5.8     B|215:CA(LEU)       
         5.7     A|185:C(THR)        
         5.7     A|10:CA(PRO)        
         5.7     A|85:C(ASN)         
         5.6     B|10:CA(PRO)        
         5.6     A|87:CA(PRO)        
         5.5     B|186:CA(HIS)       
         5.4     B|187:CA(PRO)       
         5.3     A|187:C(PRO)        
         5.2     A|217:O(GLU)        
         5.2     A|93:O(LEU)         
         5.1     B|86:CA(ASP)        
         5.1     A|11:C(PRO)         
         5.1     B|109:CA(LEU)       
         5.0     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.8     A|185:O(THR)        
         4.8     B|156:CA(ASP)       
         4.8     B|104:CD1(LEU)      
         4.7     B|12:CA(LEU)        
         4.6     A|9:CA(ARG)         
         4.6     A|86:OD1(ASP)       
         4.6     B|86:N(ASP)         
         4.5     A|93:C(LEU)         
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     A|58:CD1(LEU)       
         4.5     B|11:CA(PRO)        
         4.4     A|84:C(VAL)         
         4.4     A|215:CD2(LEU)      
         4.4     A|186:N(HIS)        
         4.4     B|216:CA(PRO)       
         4.4     B|89:CA(GLU)        
         4.3     A|94:CB(GLU)        
         4.3     A|89:CB(GLU)        
         4.3     B|104:CA(LEU)       
         4.3     B|222:C(PHE)        
         4.3     B|186:C(HIS)        
         4.2     A|11:N(PRO)         
         4.2     A|207:CG2(ILE)      
         4.2     B|85:CA(ASN)        
         4.2     B|20:CA(LEU)        
         4.2     A|89:O(GLU)         
         4.2     B|122:CB(LYS)       
         4.2     B|122:N(LYS)        
         4.1     A|84:CA(VAL)        
         4.1     B|155:CA(TRP)       
         4.1     B|11:C(PRO)         
         4.1     B|114:CA(LEU)       
         4.1     B|90:C(PRO)         
         4.1     A|152:O(PRO)        
         4.1     B|111:CA(LEU)       
         4.1     B|223:CB(MET)       
         4.1     A|86:C(ASP)         
         4.1     B|101:CA(PRO)       
         4.1     A|111:CA(LEU)       
         4.1     B|187:N(PRO)        
         4.0     B|90:CD(PRO)        
         4.0     B|152:O(PRO)        
         4.0     A|101:CA(PRO)       
         4.0     B|9:O(ARG)          
         4.0     A|9:O(ARG)          
         4.0     B|218:N(GLU)        
         4.0     A|81:CA(PHE)        
         4.0     B|46:O(TYR)         
         4.0     B|87:CA(PRO)        
         3.9     A|247:CD2(LEU)      
         3.9     A|46:O(TYR)         
         3.9     B|84:C(VAL)         
         3.9     A|58:CA(LEU)        
         3.9     A|90:CD(PRO)        
         3.9     B|9:CA(ARG)         
         3.8     A|289:CA(LEU)       
         3.8     B|90:CA(PRO)        
         3.8     B|187:CD(PRO)       
         3.8     A|131:CA(ASN)       
         3.8     A|131:C(ASN)        
         3.8     A|154:CB(THR)       
         3.8     B|178:CB(GLU)       
         3.8     A|114:CA(LEU)       
         3.8     B|219:CB(THR)       
         3.7     A|154:CA(THR)       
         3.7     B|122:CA(LYS)       
         3.7     B|289:CA(LEU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
