 
 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      2658.02       0.563
     ANGL bond angles (degs)        6406       2.000        1.23       0.770      7590.66       1.185
     TORS split-harmonic tors       1049       0.000       23.19       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.19                  3157.51       3.010
     TRIG.onal planes (angs)         110       2.000      0.0083       0.415        37.97       0.345
     PLAN general plane (angs)       666       5.000      0.0158       0.790      2077.21       3.119
     BCORrelations (angs*2)         4718      20.000       1.571       0.268      6783.11       1.438
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5090       4.000                             30956.58
     CHIRAL (gelly semiharmon)       584       5.000                                 7.93
     SIM similarity restraint for NCS and/or TARGET                               9775.54
     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   135.23 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.232  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.656       1.506      -0.150       0.039      -3.842    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.234     121.700     -13.534       2.500      -5.414    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.826     111.000      12.174       2.700       4.509    A|86:N=CA=C (ASP)
      99.451     111.000      11.549       2.700       4.277    B|222:N=CA=C (PHE)
     132.193     121.700     -10.493       2.500      -4.197    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      99.830     111.000      11.170       2.700       4.137    B|218:N=CA=C (GLU)
     122.157     111.600     -10.557       2.700      -3.910    B|185:CB=CA=C (THR)
     121.351     111.000     -10.351       2.700      -3.834    B|86:N=CA=C (ASP)
     131.078     121.700      -9.378       2.500      -3.751    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.981     121.700      -9.281       2.500      -3.712    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     135.819     127.000      -8.819       2.400      -3.675    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     130.842     121.700      -9.142       2.500      -3.657    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.446     110.500     -10.946       3.000      -3.649    B|104:CD1=CG=CD2 (LEU)
     123.636     115.300      -8.336       2.300      -3.625    B|215:CA=CB=CG (LEU)
     130.750     121.700      -9.050       2.500      -3.620    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.503     111.000       9.497       2.700       3.518    B|155:N=CA=C (TRP)
     130.334     121.700      -8.634       2.500      -3.453    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.255     111.000      -9.255       2.700      -3.428    A|239:N=CA=C (ASN)
     120.175     111.000      -9.175       2.700      -3.398    B|239:N=CA=C (ASN)
     101.916     111.000       9.084       2.700       3.364    A|93:N=CA=C (LEU)
     102.044     111.000       8.956       2.700       3.317    A|186:N=CA=C (HIS)
     126.353     117.100      -9.253       2.800      -3.305    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.592     112.100      -8.492       2.600      -3.266    A|87:N=CA=C (PRO)
     119.812     111.000      -8.812       2.700      -3.264    B|122:N=CA=C (LYS)
     119.809     111.000      -8.809       2.700      -3.263    A|147:N=CA=C (LYS)
     116.453     110.300      -6.153       1.900      -3.238    A|154:N=CA=CB (THR)
     118.364     111.700      -6.664       2.100      -3.173    A|87:CB=CA=C (PRO)
     119.506     111.000      -8.506       2.700      -3.150    B|292:N=CA=C (ARG)
     120.241     113.400      -6.841       2.200      -3.109    B|178:CA=CB=CG (GLU)
     120.871     113.100      -7.771       2.500      -3.109    B|88:N=CA=C (GLY)
     116.165     110.600      -5.565       1.800      -3.092    B|89:N=CA=CB (GLU)
     129.411     121.700      -7.711       2.500      -3.084    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.293     111.000      -8.293       2.700      -3.071    A|292:N=CA=C (ARG)
     118.782     113.600      -5.182       1.700      -3.048    A|186:CA=CB=CG (HIS)
     116.061     110.600      -5.461       1.800      -3.034    B|156:N=CA=CB (ASP)
     115.359     121.100       5.741       1.900       3.021    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     102.847     111.000       8.153       2.700       3.020    B|46:N=CA=C (TYR)
     102.864     111.000       8.136       2.700       3.013    B|223:N=CA=C (MET)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.026      90.000      86.974      20.000       4.349    B|81:CA=CB=CG=CD1 (PHE)
       8.398      90.000      81.602      20.000       4.080    A|81:CA=CB=CG=CD1 (PHE)
       8.470      90.000      81.530      20.000       4.076    B|53:CA=CB=CG=CD1 (TRP)
       9.343      90.000      80.657      20.000       4.033    A|53:CA=CB=CG=CD1 (TRP)
    -119.932     -60.000      59.932      15.000       3.995    B|60:N=CA=CB=CG (MET)
    -120.160    -180.000     -59.840      15.000      -3.989    A|58:N=CA=CB=CG (LEU)
     120.451     180.000      59.549      15.000       3.970    A|289:CA=CB=CG=CD2 (LEU)
     120.493     180.000      59.507      15.000       3.967    B|289:CA=CB=CG=CD2 (LEU)
    -119.357     -60.000      59.357      15.000       3.957    A|60:N=CA=CB=CG (MET)
    -121.454    -180.000     -58.546      15.000      -3.903    A|93:CA=CB=CG=CD2 (LEU)
     118.431      60.000     -58.431      15.000      -3.895    A|94:CA=CB=CG=CD (GLU)
      12.534      90.000      77.466      20.000       3.873    A|139:CA=CB=CG=CD1 (TYR)
      13.229      90.000      76.771      20.000       3.839    B|139:CA=CB=CG=CD1 (TYR)
    -117.272     -60.000      57.272      15.000       3.818    B|208:N=CA=CB=CG (LEU)
    -117.091     -60.000      57.091      15.000       3.806    A|220:N=CA=CB=CG (MET)
    -123.050    -180.000     -56.950      15.000      -3.797    B|31:N=CA=CB=CG (LEU)
     123.211     180.000      56.789      15.000       3.786    B|220:CA=CB=CG=SD (MET)
     116.274      60.000     -56.274      15.000      -3.752    A|22:CB=CG=CD=CE (LYS)
    -123.929    -180.000     -56.071      15.000      -3.738    A|31:N=CA=CB=CG (LEU)
    -124.275    -180.000     -55.725      15.000      -3.715    B|20:N=CA=CB=CG (LEU)
    -115.417     -60.000      55.417      15.000       3.694    B|58:N=CA=CB=CG (LEU)
    -124.651    -180.000     -55.349      15.000      -3.690    B|287:N=CA=CB=SG (CYS)
    -124.685    -180.000     -55.315      15.000      -3.688    A|122:N=CA=CB=CG (LYS)
    -124.892    -180.000     -55.108      15.000      -3.674    B|242:N=CA=CB=CG2 (THR)
    -125.445    -180.000     -54.555      15.000      -3.637    A|287:N=CA=CB=SG (CYS)
     114.121      60.000     -54.121      15.000      -3.608    A|201:CG=CD=CE=NZ (LYS)
     113.440      60.000     -53.440      15.000      -3.563    A|122:CA=CB=CG=CD (LYS)
       6.894      60.000      53.106      15.000       3.540    B|215:N=CA=CB=CG (LEU)
     126.970     180.000      53.030      15.000       3.535    B|104:CA=CB=CG=CD2 (LEU)
     127.009     180.000      52.991      15.000       3.533    B|223:CB=CG=SD=CE (MET)
    -127.344    -180.000     -52.656      15.000      -3.510    A|275:CA=CB=CG=CD (ARG)
    -127.381    -180.000     -52.619      15.000      -3.508    B|275:CA=CB=CG=CD (ARG)
     112.223      60.000     -52.223      15.000      -3.482    B|201:CG=CD=CE=NZ (LYS)
     128.142     180.000      51.858      15.000       3.457    A|16:CG=CD=CE=NZ (LYS)
     128.354     180.000      51.646      15.000       3.443    A|111:CA=CB=CG=CD2 (LEU)
    -128.756    -180.000     -51.244      15.000      -3.416    B|9:N=CA=CB=CG (ARG)
     128.901     180.000      51.099      15.000       3.407    B|111:CA=CB=CG=CD2 (LEU)
    -110.537     -60.000      50.537      15.000       3.369    A|206:CB=CG=CD=CE (LYS)
    -110.494     -60.000      50.494      15.000       3.366    B|206:CB=CG=CD=CE (LYS)
    -129.939    -180.000     -50.061      15.000      -3.337    B|58:CA=CB=CG=CD2 (LEU)
    -130.138    -180.000     -49.862      15.000      -3.324    B|94:N=CA=CB=CG (GLU)
      11.393      60.000      48.607      15.000       3.240    B|247:N=CA=CB=CG (LEU)
    -131.563    -180.000     -48.437      15.000      -3.229    A|106:CA=CB=CG=CD (LYS)
    -131.576    -180.000     -48.424      15.000      -3.228    A|12:N=CA=CB=CG (LEU)
    -131.966    -180.000     -48.034      15.000      -3.202    A|186:N=CA=CB=CG (HIS)
    -132.006    -180.000     -47.994      15.000      -3.200    A|289:N=CA=CB=CG (LEU)
    -132.213    -180.000     -47.787      15.000      -3.186    B|289:N=CA=CB=CG (LEU)
    -132.336    -180.000     -47.664      15.000      -3.178    B|260:N=CA=CB=CG (MET)
     106.840      60.000     -46.840      15.000      -3.123    B|154:N=CA=CB=CG2 (THR)
    -106.338     -60.000      46.338      15.000       3.089    A|209:N=CA=CB=CG (GLU)
    -106.100     -60.000      46.100      15.000       3.073    B|209:N=CA=CB=CG (GLU)
     -14.016     -60.000     -45.984      15.000      -3.066    B|72:N=CA=CB=CG (ARG)
      14.529      60.000      45.471      15.000       3.031    A|247:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.071       0.020       3.547    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.061       0.020       3.075    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
       3.113       3.870       0.757       0.200       3.784    B|215:CB(LEU)=B|216:CA(PRO)
       2.534       3.270       0.736       0.200       3.678    A|185:C(THR)=A|186:O(HIS)
       2.878       3.590       0.712       0.200       3.560    A|111:CA=CD1 (LEU)
       2.880       3.590       0.710       0.200       3.550    B|111:CA=CD1 (LEU)
       2.490       3.190       0.700       0.200       3.501    A|186:O(HIS)=A|187:CD(PRO)
       2.577       3.270       0.693       0.200       3.467    A|86:O(ASP)=A|87:C(PRO)
       2.767       3.440       0.673       0.200       3.365    B|222:O(PHE)=B|223:CB(MET)
       2.769       3.440       0.671       0.200       3.355    A|93:O(LEU)=A|94:CB(GLU)
       2.789       3.460       0.671       0.200       3.355    B|24:O(PHE)=B|28:CD2(LEU)
       2.929       3.590       0.661       0.200       3.307    A|58:CA=CD1 (LEU)
       2.932       3.590       0.658       0.200       3.291    B|31:CA=CD2 (LEU)
       2.939       3.590       0.651       0.200       3.254    A|289:CA=CD1 (LEU)
       2.944       3.590       0.646       0.200       3.232    B|289:CA=CD1 (LEU)
       2.834       3.470       0.636       0.200       3.180    B|218:O(GLU)=B|219:CB(THR)
       2.905       3.540       0.635       0.200       3.173    B|122:CB=CE (LYS)
       2.950       3.570       0.620       0.200       3.098    A|86:CA(ASP)=A|87:CD(PRO)
       2.972       3.590       0.618       0.200       3.090    B|104:CA=CD1 (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)
             4.90                A|7:O (THR)          
             4.74                A|156:N (ASP)        
             4.65                B|156:N (ASP)        
             4.62                A|7:C (THR)          
             4.58                A|21:O (ILE)         
             3.98                A|204:CD1 (ILE)      
             3.95                B|204:CD1 (ILE)      
             3.64                A|21:CG2 (ILE)       
             3.51                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)        
            95.92                B|35:CG (GLN)        
            95.92                A|35:CG (GLN)        
            93.86                B|154:CG2 (THR)      
            93.86                A|154:CG2 (THR)      
            92.18                B|31:CD2 (LEU)       
            92.18                A|31:CD2 (LEU)       
            89.71                A|260:CG (MET)       
            89.71                B|260:CG (MET)       
            89.67                A|28:CD1 (LEU)       
            89.67                B|28:CD1 (LEU)       
            88.91                A|104:CD1 (LEU)      
            88.91                B|104:CD1 (LEU)      
            87.94                A|177:OE1 (GLN)      
            87.94                B|177:OE1 (GLN)      
            86.60                A|260:CE (MET)       
            86.60                B|260:CE (MET)       
            86.54                B|154:OG1 (THR)      
            86.54                A|154:OG1 (THR)      
            86.28                B|22:CG (LYS)        
            86.28                A|22:CG (LYS)        
            85.98                B|177:NE2 (GLN)      
            85.98                A|177:NE2 (GLN)      
            85.12                A|104:CD2 (LEU)      
            85.12                B|104:CD2 (LEU)      
            84.80                A|230:CE (LYS)       
            84.80                B|230:CE (LYS)       
            83.62                B|26:OE2 (GLU)       
            83.62                A|26:OE2 (GLU)       
            82.54                B|28:CD2 (LEU)       
            82.54                A|28:CD2 (LEU)       
            82.30                B|31:CD1 (LEU)       
            82.30                A|31:CD1 (LEU)       
            82.19                A|230:CD (LYS)       
            82.19                B|230:CD (LYS)       
            81.31                B|116:NE2 (GLN)      
            81.31                A|116:NE2 (GLN)      
            81.00                B|234:CG (LYS)       
            81.00                A|234:CG (LYS)       
            79.84                B|26:OE1 (GLU)       
            79.84                A|26:OE1 (GLU)       
            79.02                B|116:OE1 (GLN)      
            79.02                A|116:OE1 (GLN)      
            78.30                B|35:OE1 (GLN)       
            78.30                A|35:OE1 (GLN)       
            77.90                B|9:CG (ARG)         
            77.90                A|9:CG (ARG)         
            76.15                B|120:OD2 (ASP)      
            76.15                A|120:OD2 (ASP)      
            75.81                A|9:CD (ARG)         
            75.81                B|9:CD (ARG)         
            74.62                B|234:CD (LYS)       
            74.62                A|234:CD (LYS)       
            74.22                A|230:NZ (LYS)       
            74.22                B|230:NZ (LYS)       
            73.89                A|35:NE2 (GLN)       
            73.89                B|35:NE2 (GLN)       
            73.11                B|120:OD1 (ASP)      
            73.11                A|120:OD1 (ASP)      
            69.60                B|230:CG (LYS)       
            69.60                A|230:CG (LYS)       
            68.63                B|23:CE1 (TYR)       
            68.63                A|23:CE1 (TYR)       
            66.96                B|234:CE (LYS)       
            66.96                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.408
        10.1     A|186:O(HIS)        
         7.9     A|86:CA(ASP)        
         7.9     A|186:C(HIS)        
         7.6     A|10:C(PRO)         
         7.1     B|155:C(TRP)        
         6.9     A|186:CA(HIS)       
         6.9     A|187:CD(PRO)       
         6.7     B|215:CB(LEU)       
         6.7     A|87:C(PRO)         
         6.5     A|187:N(PRO)        
         6.4     A|109:CA(LEU)       
         6.4     B|10:C(PRO)         
         6.4     A|187:CA(PRO)       
         6.3     A|86:N(ASP)         
         6.2     A|86:O(ASP)         
         5.8     B|222:O(PHE)        
         5.7     A|10:CA(PRO)        
         5.7     B|215:CA(LEU)       
         5.7     A|85:C(ASN)         
         5.6     B|187:CA(PRO)       
         5.5     B|10:CA(PRO)        
         5.4     A|185:C(THR)        
         5.4     B|186:CA(HIS)       
         5.4     A|87:CA(PRO)        
         5.2     A|93:O(LEU)         
         5.1     A|187:C(PRO)        
         5.1     B|109:CA(LEU)       
         5.1     B|86:CA(ASP)        
         5.0     A|11:C(PRO)         
         4.9     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.9     A|217:O(GLU)        
         4.8     B|156:CA(ASP)       
         4.7     B|104:CD1(LEU)      
         4.7     A|185:O(THR)        
         4.6     B|12:CA(LEU)        
         4.6     A|93:C(LEU)         
         4.5     B|46:CA(TYR)        
         4.5     B|86:N(ASP)         
         4.5     A|46:CA(TYR)        
         4.5     A|9:CA(ARG)         
         4.5     B|11:CA(PRO)        
         4.4     A|84:C(VAL)         
         4.4     B|186:C(HIS)        
         4.4     B|89:CA(GLU)        
         4.4     A|86:OD1(ASP)       
         4.3     A|89:O(GLU)         
         4.3     A|58:CD1(LEU)       
         4.3     A|89:CB(GLU)        
         4.3     B|104:CA(LEU)       
         4.3     B|85:CA(ASN)        
         4.3     A|94:CB(GLU)        
         4.3     B|216:CA(PRO)       
         4.3     A|11:N(PRO)         
         4.2     B|20:CA(LEU)        
         4.2     B|11:C(PRO)         
         4.2     B|122:N(LYS)        
         4.2     A|186:N(HIS)        
         4.2     A|215:CD2(LEU)      
         4.2     B|187:N(PRO)        
         4.2     B|222:C(PHE)        
         4.2     B|122:CB(LYS)       
         4.1     A|152:O(PRO)        
         4.1     A|84:CA(VAL)        
         4.1     A|207:CG2(ILE)      
         4.1     B|155:CA(TRP)       
         4.1     B|111:CA(LEU)       
         4.1     B|114:CA(LEU)       
         4.1     A|90:CD(PRO)        
         4.1     A|86:C(ASP)         
         4.1     B|152:O(PRO)        
         4.1     B|101:CA(PRO)       
         4.1     A|111:CA(LEU)       
         4.0     B|90:C(PRO)         
         4.0     B|9:O(ARG)          
         4.0     A|101:CA(PRO)       
         4.0     B|90:CD(PRO)        
         4.0     B|223:CB(MET)       
         4.0     A|58:CA(LEU)        
         4.0     A|9:O(ARG)          
         4.0     B|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         4.0     B|218:N(GLU)        
         3.9     A|46:O(TYR)         
         3.9     B|87:CA(PRO)        
         3.9     A|289:CA(LEU)       
         3.9     B|90:CA(PRO)        
         3.9     B|84:C(VAL)         
         3.8     B|187:CD(PRO)       
         3.8     A|131:CA(ASN)       
         3.8     B|9:CA(ARG)         
         3.8     A|89:CA(GLU)        
         3.8     A|131:C(ASN)        
         3.8     B|215:C(LEU)        
         3.8     A|154:CB(THR)       
         3.8     B|28:CD2(LEU)       
         3.8     B|86:C(ASP)         
         3.8     B|289:CA(LEU)       
         3.8     A|114:CA(LEU)       
         3.7     A|154:CA(THR)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
