 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0102       0.521      2557.14       0.542
     ANGL bond angles (degs)        6406       2.000        1.23       0.767      7531.13       1.176
     TORS split-harmonic tors       1049       0.000       22.98       1.468         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.98                  3111.25       2.966
     TRIG.onal planes (angs)         110       2.000      0.0078       0.390        33.49       0.304
     PLAN general plane (angs)       666       5.000      0.0155       0.776      2002.85       3.007
     BCORrelations (angs*2)         4718      20.000       1.569       0.268      6767.04       1.434
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5084       4.000                             30612.64
     CHIRAL (gelly semiharmon)       584       5.000                                 7.99
     SIM similarity restraint for NCS and/or TARGET                               9356.52
     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                           2.90 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.3 sigs   134.98 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.227  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.627       1.506      -0.121       0.039      -3.097    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.976     121.700     -13.276       2.500      -5.311    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.556     111.000      11.444       2.700       4.239    A|86:N=CA=C (ASP)
     131.958     121.700     -10.258       2.500      -4.103    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     122.147     110.500     -11.647       3.000      -3.882    B|104:CD1=CG=CD2 (LEU)
     100.585     111.000      10.415       2.700       3.857    B|222:N=CA=C (PHE)
     100.721     111.000      10.279       2.700       3.807    B|218:N=CA=C (GLU)
     130.919     121.700      -9.219       2.500      -3.688    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     120.924     111.000      -9.924       2.700      -3.676    B|86:N=CA=C (ASP)
     130.704     121.700      -9.004       2.500      -3.602    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.688     121.700      -8.988       2.500      -3.595    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.646     121.700      -8.946       2.500      -3.578    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.732     111.000       9.268       2.700       3.433    B|155:N=CA=C (TRP)
     123.136     115.300      -7.836       2.300      -3.407    B|215:CA=CB=CG (LEU)
     130.168     121.700      -8.468       2.500      -3.387    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.133     111.000      -9.133       2.700      -3.382    B|239:N=CA=C (ASN)
     120.067     111.000      -9.067       2.700      -3.358    A|239:N=CA=C (ASN)
     119.284     113.600      -5.684       1.700      -3.344    A|186:CA=CB=CG (HIS)
     116.616     110.300      -6.316       1.900      -3.324    A|154:N=CA=CB (THR)
     120.735     112.100      -8.635       2.600      -3.321    A|87:N=CA=C (PRO)
     129.984     121.700      -8.284       2.500      -3.314    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     134.905     127.000      -7.905       2.400      -3.294    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.681     111.000      -8.681       2.700      -3.215    B|292:N=CA=C (ARG)
     116.345     110.600      -5.745       1.800      -3.192    B|156:N=CA=CB (ASP)
     119.599     111.000      -8.599       2.700      -3.185    A|147:N=CA=C (LYS)
     119.454     111.000      -8.454       2.700      -3.131    A|292:N=CA=C (ARG)
     119.418     111.000      -8.418       2.700      -3.118    B|122:N=CA=C (LYS)
     118.240     111.700      -6.540       2.100      -3.114    A|87:CB=CA=C (PRO)
     116.624     110.400      -6.224       2.000      -3.112    A|86:CB=CA=C (ASP)
     102.717     111.000       8.283       2.700       3.068    A|93:N=CA=C (LEU)
     102.736     111.000       8.264       2.700       3.061    B|223:N=CA=C (MET)
     125.580     117.100      -8.480       2.800      -3.029    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     120.057     113.400      -6.657       2.200      -3.026    B|178:CA=CB=CG (GLU)
     102.860     111.000       8.140       2.700       3.015    B|46:N=CA=C (TYR)
     129.218     121.700      -7.518       2.500      -3.007    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.862      90.000      86.138      20.000       4.307    B|81:CA=CB=CG=CD1 (PHE)
       8.703      90.000      81.297      20.000       4.065    B|53:CA=CB=CG=CD1 (TRP)
       9.750      90.000      80.250      20.000       4.013    A|53:CA=CB=CG=CD1 (TRP)
       9.768      90.000      80.232      20.000       4.012    A|81:CA=CB=CG=CD1 (PHE)
    -119.908     -60.000      59.908      15.000       3.994    B|60:N=CA=CB=CG (MET)
    -119.459     -60.000      59.459      15.000       3.964    A|60:N=CA=CB=CG (MET)
    -121.499    -180.000     -58.501      15.000      -3.900    B|31:N=CA=CB=CG (LEU)
    -118.482     -60.000      58.482      15.000       3.899    A|122:N=CA=CB=CG (LYS)
      12.304      90.000      77.696      20.000       3.885    A|139:CA=CB=CG=CD1 (TYR)
    -121.834    -180.000     -58.166      15.000      -3.878    B|94:N=CA=CB=CG (GLU)
     121.851     180.000      58.149      15.000       3.877    A|58:CA=CB=CG=CD2 (LEU)
      12.964      90.000      77.036      20.000       3.852    B|139:CA=CB=CG=CD1 (TYR)
     122.571     180.000      57.429      15.000       3.829    B|201:CG=CD=CE=NZ (LYS)
     116.756      60.000     -56.756      15.000      -3.784    B|223:CB=CG=SD=CE (MET)
    -123.669    -180.000     -56.331      15.000      -3.755    B|242:N=CA=CB=CG2 (THR)
    -115.921     -60.000      55.921      15.000       3.728    B|208:N=CA=CB=CG (LEU)
     124.301     180.000      55.699      15.000       3.713    A|201:CG=CD=CE=NZ (LYS)
    -124.405    -180.000     -55.595      15.000      -3.706    A|31:N=CA=CB=CG (LEU)
     124.418     180.000      55.582      15.000       3.705    A|289:CA=CB=CG=CD2 (LEU)
       4.434      60.000      55.566      15.000       3.704    B|215:N=CA=CB=CG (LEU)
     124.617     180.000      55.383      15.000       3.692    B|289:CA=CB=CG=CD2 (LEU)
     114.492      60.000     -54.492      15.000      -3.633    A|22:CB=CG=CD=CE (LYS)
    -125.586    -180.000     -54.414      15.000      -3.628    B|287:N=CA=CB=SG (CYS)
     126.019     180.000      53.981      15.000       3.599    B|220:CA=CB=CG=SD (MET)
    -126.022    -180.000     -53.978      15.000      -3.599    A|275:CA=CB=CG=CD (ARG)
    -126.069    -180.000     -53.931      15.000      -3.595    B|275:CA=CB=CG=CD (ARG)
    -126.300    -180.000     -53.700      15.000      -3.580    B|20:N=CA=CB=CG (LEU)
    -113.629     -60.000      53.629      15.000       3.575    A|206:CB=CG=CD=CE (LYS)
    -126.430    -180.000     -53.570      15.000      -3.571    A|287:N=CA=CB=SG (CYS)
    -112.712     -60.000      52.712      15.000       3.514    B|206:CB=CG=CD=CE (LYS)
    -112.281     -60.000      52.281      15.000       3.485    B|58:CA=CB=CG=CD2 (LEU)
     127.795     180.000      52.205      15.000       3.480    A|111:CA=CB=CG=CD2 (LEU)
     127.799     180.000      52.201      15.000       3.480    B|111:CA=CB=CG=CD2 (LEU)
     129.059     180.000      50.941      15.000       3.396    A|16:CG=CD=CE=NZ (LYS)
    -129.427    -180.000     -50.573      15.000      -3.372    A|93:CA=CB=CG=CD2 (LEU)
    -110.057     -60.000      50.057      15.000       3.337    A|58:N=CA=CB=CG (LEU)
     129.962     180.000      50.038      15.000       3.336    B|104:CA=CB=CG=CD2 (LEU)
    -131.086    -180.000     -48.914      15.000      -3.261    A|12:N=CA=CB=CG (LEU)
    -108.740     -60.000      48.740      15.000       3.249    A|122:CB=CG=CD=CE (LYS)
    -108.733     -60.000      48.733      15.000       3.249    A|220:N=CA=CB=CG (MET)
     108.116      60.000     -48.116      15.000      -3.208    A|94:CA=CB=CG=CD (GLU)
    -131.954    -180.000     -48.046      15.000      -3.203    B|260:N=CA=CB=CG (MET)
     -12.000     -60.000     -48.000      15.000      -3.200    B|72:N=CA=CB=CG (ARG)
    -132.641    -180.000     -47.359      15.000      -3.157    A|186:N=CA=CB=CG (HIS)
    -107.238     -60.000      47.238      15.000       3.149    B|58:N=CA=CB=CG (LEU)
    -106.874     -60.000      46.874      15.000       3.125    A|209:N=CA=CB=CG (GLU)
    -133.346    -180.000     -46.654      15.000      -3.110    A|292:N=CA=CB=CG (ARG)
    -133.570    -180.000     -46.430      15.000      -3.095    A|7:N=CA=CB=CG2 (THR)
    -133.683    -180.000     -46.317      15.000      -3.088    B|292:N=CA=CB=CG (ARG)
    -106.196     -60.000      46.196      15.000       3.080    B|209:N=CA=CB=CG (GLU)
    -134.230    -180.000     -45.770      15.000      -3.051    A|182:CA=CB=CG=CD2 (LEU)
     105.685      60.000     -45.685      15.000      -3.046    A|122:CA=CB=CG=CD (LYS)
    -134.325    -180.000     -45.675      15.000      -3.045    B|182:CA=CB=CG=CD2 (LEU)
    -105.228     -60.000      45.228      15.000       3.015    B|41:CA=CB=CG=CD2 (LEU)
    -105.195     -60.000      45.195      15.000       3.013    B|234:N=CA=CB=CG (LYS)
    -134.880    -180.000     -45.120      15.000      -3.008    A|289:N=CA=CB=CG (LEU)
    -105.032     -60.000      45.032      15.000       3.002    A|41:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.066       0.020       3.282    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.094    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
       2.655       3.460       0.805       0.200       4.026    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.111       3.870       0.759       0.200       3.797    B|215:CB(LEU)=B|216:CA(PRO)
       2.877       3.590       0.713       0.200       3.565    A|111:CA=CD1 (LEU)
       2.888       3.590       0.702       0.200       3.511    B|111:CA=CD1 (LEU)
       2.911       3.590       0.679       0.200       3.395    B|31:CA=CD2 (LEU)
       2.783       3.460       0.677       0.200       3.387    B|24:O(PHE)=B|28:CD2(LEU)
       2.765       3.440       0.675       0.200       3.373    A|217:O(GLU)=A|218:CB(GLU)
       2.769       3.440       0.671       0.200       3.354    A|93:O(LEU)=A|94:CB(GLU)
       2.928       3.590       0.662       0.200       3.308    A|58:CA=CD1 (LEU)
       2.930       3.590       0.660       0.200       3.298    A|289:CA=CD1 (LEU)
       2.615       3.270       0.655       0.200       3.273    A|86:O(ASP)=A|87:C(PRO)
       2.936       3.590       0.654       0.200       3.269    B|289:CA=CD1 (LEU)
       2.850       3.470       0.620       0.200       3.101    B|218:O(GLU)=B|219:CB(THR)
       2.575       3.190       0.615       0.200       3.073    A|186:O(HIS)=A|187:CD(PRO)
       2.982       3.590       0.608       0.200       3.041    B|104:CA=CD1 (LEU)
       2.964       3.570       0.606       0.200       3.030    A|86:CA(ASP)=A|87:CD(PRO)
       2.937       3.540       0.603       0.200       3.014    B|122:CB=CE (LYS)
 

  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)
             5.20                A|21:O (ILE)         
             5.06                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.70                B|156:N (ASP)        
             4.38                A|7:C (THR)          
             3.52                A|21:CG2 (ILE)       
             3.39                A|21:CA (ILE)        
             3.22                A|80:O (PRO)         
             3.21                B|80:O (PRO)         
             3.16                A|21:C (ILE)         
             3.10                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                B|23:OH (TYR)        
           100.00                A|23:OH (TYR)        
            95.44                A|35:CG (GLN)        
            95.44                B|35:CG (GLN)        
            93.10                B|154:CG2 (THR)      
            93.10                A|154:CG2 (THR)      
            91.11                A|31:CD2 (LEU)       
            91.11                B|31:CD2 (LEU)       
            90.72                A|154:OG1 (THR)      
            90.72                B|154:OG1 (THR)      
            89.50                A|260:CG (MET)       
            89.50                B|260:CG (MET)       
            89.04                B|104:CD1 (LEU)      
            89.04                A|104:CD1 (LEU)      
            88.03                A|177:OE1 (GLN)      
            88.03                B|177:OE1 (GLN)      
            87.72                B|28:CD1 (LEU)       
            87.72                A|28:CD1 (LEU)       
            87.11                A|22:CG (LYS)        
            87.11                B|22:CG (LYS)        
            86.27                B|260:CE (MET)       
            86.27                A|260:CE (MET)       
            86.12                B|177:NE2 (GLN)      
            86.12                A|177:NE2 (GLN)      
            84.71                B|104:CD2 (LEU)      
            84.71                A|104:CD2 (LEU)      
            84.35                A|230:CE (LYS)       
            84.35                B|230:CE (LYS)       
            84.31                B|26:OE2 (GLU)       
            84.31                A|26:OE2 (GLU)       
            83.06                A|28:CD2 (LEU)       
            83.06                B|28:CD2 (LEU)       
            81.82                A|116:NE2 (GLN)      
            81.82                B|116:NE2 (GLN)      
            81.23                A|230:CD (LYS)       
            81.23                B|230:CD (LYS)       
            80.72                A|31:CD1 (LEU)       
            80.72                B|31:CD1 (LEU)       
            80.29                A|26:OE1 (GLU)       
            80.29                B|26:OE1 (GLU)       
            78.83                B|35:OE1 (GLN)       
            78.83                A|35:OE1 (GLN)       
            77.72                A|9:CG (ARG)         
            77.72                B|9:CG (ARG)         
            77.51                B|116:OE1 (GLN)      
            77.51                A|116:OE1 (GLN)      
            77.12                A|9:CD (ARG)         
            77.12                B|9:CD (ARG)         
            75.16                A|120:OD2 (ASP)      
            75.16                B|120:OD2 (ASP)      
            75.08                A|234:CG (LYS)       
            75.08                B|234:CG (LYS)       
            73.31                A|230:NZ (LYS)       
            73.31                B|230:NZ (LYS)       
            73.27                A|35:NE2 (GLN)       
            73.27                B|35:NE2 (GLN)       
            72.73                B|120:OD1 (ASP)      
            72.73                A|120:OD1 (ASP)      
            67.82                B|23:CE1 (TYR)       
            67.82                A|23:CE1 (TYR)       
            67.07                B|234:CE (LYS)       
            67.07                A|234:CE (LYS)       
            67.01                A|234:CD (LYS)       
            67.01                B|234:CD (LYS)       
            63.29                B|230:CG (LYS)       
            63.29                A|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.411
         7.8     A|86:CA(ASP)        
         7.8     A|10:C(PRO)         
         6.9     B|155:C(TRP)        
         6.6     A|186:O(HIS)        
         6.4     B|215:CB(LEU)       
         6.3     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.0     A|186:CA(HIS)       
         6.0     A|187:CA(PRO)       
         5.9     A|10:CA(PRO)        
         5.9     B|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.8     A|86:N(ASP)         
         5.7     A|187:CD(PRO)       
         5.6     B|215:CA(LEU)       
         5.6     A|85:C(ASN)         
         5.5     A|87:C(PRO)         
         5.4     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.2     A|93:O(LEU)         
         5.2     A|186:C(HIS)        
         5.2     B|86:CA(ASP)        
         5.1     A|11:CA(PRO)        
         5.0     B|186:CA(HIS)       
         5.0     A|187:N(PRO)        
         5.0     A|90:CD(PRO)        
         5.0     B|222:O(PHE)        
         4.9     B|156:N(ASP)        
         4.9     A|11:C(PRO)         
         4.8     B|156:CA(ASP)       
         4.8     A|187:C(PRO)        
         4.7     A|89:O(GLU)         
         4.6     A|87:CA(PRO)        
         4.6     A|93:C(LEU)         
         4.6     A|84:C(VAL)         
         4.5     A|215:CD2(LEU)      
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     B|86:N(ASP)         
         4.4     A|86:C(ASP)         
         4.4     B|216:CA(PRO)       
         4.4     B|104:CD1(LEU)      
         4.3     B|104:CA(LEU)       
         4.3     A|89:CB(GLU)        
         4.3     B|11:CA(PRO)        
         4.3     A|152:O(PRO)        
         4.3     B|11:C(PRO)         
         4.3     B|89:CA(GLU)        
         4.2     B|20:CA(LEU)        
         4.2     A|205:OE1(GLN)      
         4.2     A|9:CA(ARG)         
         4.2     B|152:O(PRO)        
         4.2     A|89:CA(GLU)        
         4.2     B|12:CA(LEU)        
         4.2     A|217:O(GLU)        
         4.1     A|11:N(PRO)         
         4.1     B|122:N(LYS)        
         4.1     B|85:CA(ASN)        
         4.1     A|94:CB(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.1     A|218:CB(GLU)       
         4.0     A|58:CA(LEU)        
         4.0     A|84:CA(VAL)        
         4.0     B|114:CA(LEU)       
         4.0     B|87:CA(PRO)        
         4.0     B|90:C(PRO)         
         4.0     A|81:CA(PHE)        
         4.0     B|46:O(TYR)         
         4.0     B|101:CA(PRO)       
         4.0     B|84:C(VAL)         
         4.0     B|155:CA(TRP)       
         3.9     A|9:O(ARG)          
         3.9     A|101:CA(PRO)       
         3.9     A|46:O(TYR)         
         3.9     A|289:CA(LEU)       
         3.9     B|122:CB(LYS)       
         3.9     B|28:CD2(LEU)       
         3.8     B|289:CA(LEU)       
         3.8     A|131:CA(ASN)       
         3.8     B|24:O(PHE)         
         3.8     B|222:C(PHE)        
         3.8     A|131:C(ASN)        
         3.8     A|114:CA(LEU)       
         3.8     A|154:CA(THR)       
         3.7     A|89:C(GLU)         
         3.7     A|99:CA(THR)        
         3.7     A|90:C(PRO)         
         3.7     B|218:N(GLU)        
         3.7     A|185:O(THR)        
         3.7     B|9:O(ARG)          
         3.7     B|86:C(ASP)         
         3.7     B|186:C(HIS)        
         3.7     B|292:CA(ARG)       
         3.7     B|178:CB(GLU)       
         3.7     A|185:C(THR)        
         3.6     B|186:CB(HIS)       
         3.6     A|292:CA(ARG)       
         3.6     B|90:CD(PRO)        
         3.6     B|122:CA(LYS)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
