 
 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      2628.09       0.557
     ANGL bond angles (degs)        6406       2.000        1.24       0.773      7654.32       1.195
     TORS split-harmonic tors       1049       0.000       23.25       1.486         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.25                  3169.86       3.022
     TRIG.onal planes (angs)         110       2.000      0.0084       0.420        38.84       0.353
     PLAN general plane (angs)       666       5.000      0.0158       0.791      2084.01       3.129
     BCORrelations (angs*2)         4718      20.000       1.568       0.268      6757.11       1.432
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5085       4.000                             31074.05
     CHIRAL (gelly semiharmon)       584       5.000                                 8.46
     SIM similarity restraint for NCS and/or TARGET                               9817.96
     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      0.0103         1.237  (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      -3.916    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.240     121.700     -13.540       2.500      -5.416    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.860     111.000      12.140       2.700       4.496    A|86:N=CA=C (ASP)
      99.161     111.000      11.839       2.700       4.385    B|222:N=CA=C (PHE)
     132.630     121.700     -10.930       2.500      -4.372    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      99.542     111.000      11.458       2.700       4.244    B|218:N=CA=C (GLU)
     122.125     111.600     -10.525       2.700      -3.898    B|185:CB=CA=C (THR)
     121.313     111.000     -10.313       2.700      -3.820    B|86:N=CA=C (ASP)
     136.105     127.000      -9.105       2.400      -3.794    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     131.167     121.700      -9.467       2.500      -3.787    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.063     121.700      -9.363       2.500      -3.745    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.891     121.700      -9.191       2.500      -3.676    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     123.749     115.300      -8.449       2.300      -3.673    B|215:CA=CB=CG (LEU)
     130.808     121.700      -9.108       2.500      -3.643    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.170     111.000       9.830       2.700       3.641    A|186:N=CA=C (HIS)
     121.329     110.500     -10.829       3.000      -3.610    B|104:CD1=CG=CD2 (LEU)
     101.423     111.000       9.577       2.700       3.547    B|155:N=CA=C (TRP)
     126.899     117.100      -9.799       2.800      -3.500    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.356     121.700      -8.656       2.500      -3.462    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     118.895     111.700      -7.195       2.100      -3.426    A|87:CB=CA=C (PRO)
     120.203     111.000      -9.203       2.700      -3.408    B|239:N=CA=C (ASN)
     101.801     111.000       9.199       2.700       3.407    A|93:N=CA=C (LEU)
     120.163     111.000      -9.163       2.700      -3.394    A|239:N=CA=C (ASN)
     126.336     117.100      -9.236       2.800      -3.299    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     114.859     121.100       6.241       1.900       3.285    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     119.827     111.000      -8.827       2.700      -3.269    A|147:N=CA=C (LYS)
     116.464     110.600      -5.864       1.800      -3.258    B|89:N=CA=CB (GLU)
     116.485     110.300      -6.185       1.900      -3.255    A|154:N=CA=CB (THR)
     129.833     121.700      -8.133       2.500      -3.253    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     119.699     111.000      -8.699       2.700      -3.222    B|122:N=CA=C (LYS)
     120.305     112.100      -8.205       2.600      -3.156    A|87:N=CA=C (PRO)
     120.294     113.400      -6.894       2.200      -3.133    B|178:CA=CB=CG (GLU)
     119.388     111.000      -8.388       2.700      -3.107    B|292:N=CA=C (ARG)
     129.365     121.700      -7.665       2.500      -3.066    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     102.793     111.000       8.207       2.700       3.040    B|223:N=CA=C (MET)
     102.810     111.000       8.190       2.700       3.033    B|46:N=CA=C (TYR)
     116.035     110.600      -5.435       1.800      -3.019    B|156:N=CA=CB (ASP)
     119.139     111.000      -8.139       2.700      -3.014    A|292:N=CA=C (ARG)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.850      90.000      87.150      20.000       4.358    B|81:CA=CB=CG=CD1 (PHE)
       8.301      90.000      81.699      20.000       4.085    A|81:CA=CB=CG=CD1 (PHE)
       8.420      90.000      81.580      20.000       4.079    B|53:CA=CB=CG=CD1 (TRP)
       9.358      90.000      80.642      20.000       4.032    A|53:CA=CB=CG=CD1 (TRP)
    -119.959     -60.000      59.959      15.000       3.997    B|60:N=CA=CB=CG (MET)
    -119.846     -60.000      59.846      15.000       3.990    A|93:CA=CB=CG=CD2 (LEU)
     119.660      60.000     -59.660      15.000      -3.977    A|289:CA=CB=CG=CD2 (LEU)
     119.600      60.000     -59.600      15.000      -3.973    B|289:CA=CB=CG=CD2 (LEU)
     120.467     180.000      59.533      15.000       3.969    A|94:CA=CB=CG=CD (GLU)
    -119.351     -60.000      59.351      15.000       3.957    A|60:N=CA=CB=CG (MET)
     118.750      60.000     -58.750      15.000      -3.917    A|22:CB=CG=CD=CE (LYS)
    -118.366     -60.000      58.366      15.000       3.891    A|220:N=CA=CB=CG (MET)
      12.455      90.000      77.545      20.000       3.877    A|139:CA=CB=CG=CD1 (TYR)
    -122.153    -180.000     -57.847      15.000      -3.856    B|31:N=CA=CB=CG (LEU)
      13.178      90.000      76.822      20.000       3.841    B|139:CA=CB=CG=CD1 (TYR)
     122.403     180.000      57.597      15.000       3.840    B|220:CA=CB=CG=SD (MET)
    -117.459     -60.000      57.459      15.000       3.831    B|208:N=CA=CB=CG (LEU)
    -117.357     -60.000      57.357      15.000       3.824    B|58:N=CA=CB=CG (LEU)
    -122.989    -180.000     -57.011      15.000      -3.801    A|58:N=CA=CB=CG (LEU)
    -123.826    -180.000     -56.174      15.000      -3.745    B|20:N=CA=CB=CG (LEU)
    -124.380    -180.000     -55.620      15.000      -3.708    B|287:N=CA=CB=SG (CYS)
     114.830      60.000     -54.830      15.000      -3.655    A|122:CA=CB=CG=CD (LYS)
    -125.174    -180.000     -54.826      15.000      -3.655    A|31:N=CA=CB=CG (LEU)
    -125.325    -180.000     -54.675      15.000      -3.645    A|287:N=CA=CB=SG (CYS)
    -125.328    -180.000     -54.672      15.000      -3.645    B|242:N=CA=CB=CG2 (THR)
    -125.616    -180.000     -54.384      15.000      -3.626    A|122:N=CA=CB=CG (LYS)
     126.279     180.000      53.721      15.000       3.581    B|104:CA=CB=CG=CD2 (LEU)
       7.189      60.000      52.811      15.000       3.521    B|215:N=CA=CB=CG (LEU)
    -127.616    -180.000     -52.384      15.000      -3.492    A|275:CA=CB=CG=CD (ARG)
     112.357      60.000     -52.357      15.000      -3.490    A|201:CG=CD=CE=NZ (LYS)
    -127.697    -180.000     -52.303      15.000      -3.487    B|275:CA=CB=CG=CD (ARG)
     128.069     180.000      51.931      15.000       3.462    A|16:CG=CD=CE=NZ (LYS)
     128.565     180.000      51.435      15.000       3.429    A|111:CA=CB=CG=CD2 (LEU)
       8.608      60.000      51.392      15.000       3.426    B|247:N=CA=CB=CG (LEU)
     128.611     180.000      51.389      15.000       3.426    B|223:CB=CG=SD=CE (MET)
    -129.072    -180.000     -50.928      15.000      -3.395    B|9:N=CA=CB=CG (ARG)
     129.072     180.000      50.928      15.000       3.395    B|111:CA=CB=CG=CD2 (LEU)
    -110.578     -60.000      50.578      15.000       3.372    B|206:CB=CG=CD=CE (LYS)
     110.511      60.000     -50.511      15.000      -3.367    B|201:CG=CD=CE=NZ (LYS)
    -110.267     -60.000      50.267      15.000       3.351    A|206:CB=CG=CD=CE (LYS)
    -130.580    -180.000     -49.420      15.000      -3.295    A|106:CA=CB=CG=CD (LYS)
    -131.445    -180.000     -48.555      15.000      -3.237    A|289:N=CA=CB=CG (LEU)
    -131.508    -180.000     -48.492      15.000      -3.233    B|289:N=CA=CB=CG (LEU)
    -131.675    -180.000     -48.325      15.000      -3.222    A|12:N=CA=CB=CG (LEU)
    -131.833    -180.000     -48.167      15.000      -3.211    B|94:N=CA=CB=CG (GLU)
    -132.074    -180.000     -47.926      15.000      -3.195    A|186:N=CA=CB=CG (HIS)
     107.872      60.000     -47.872      15.000      -3.191    B|154:N=CA=CB=CG2 (THR)
    -132.417    -180.000     -47.583      15.000      -3.172    B|260:N=CA=CB=CG (MET)
    -133.342    -180.000     -46.658      15.000      -3.111    B|58:CA=CB=CG=CD2 (LEU)
    -133.522    -180.000     -46.478      15.000      -3.099    B|22:CG=CD=CE=NZ (LYS)
    -106.161     -60.000      46.161      15.000       3.077    A|209:N=CA=CB=CG (GLU)
    -105.735     -60.000      45.735      15.000       3.049    B|209:N=CA=CB=CG (GLU)
     -14.754     -60.000     -45.246      15.000      -3.016    B|72:N=CA=CB=CG (ARG)
      14.905      60.000      45.095      15.000       3.006    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
       0.073       0.020       3.652    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
       2.499       3.270       0.771       0.200       3.853    A|185:C(THR)=A|186:O(HIS)
       3.110       3.870       0.760       0.200       3.800    B|215:CB(LEU)=B|216:CA(PRO)
       2.471       3.190       0.719       0.200       3.593    A|186:O(HIS)=A|187:CD(PRO)
       2.875       3.590       0.715       0.200       3.576    A|111:CA=CD1 (LEU)
       2.881       3.590       0.709       0.200       3.547    B|111:CA=CD1 (LEU)
       2.569       3.270       0.701       0.200       3.506    A|86:O(ASP)=A|87:C(PRO)
       2.753       3.440       0.687       0.200       3.433    B|222:O(PHE)=B|223:CB(MET)
       2.762       3.440       0.678       0.200       3.389    A|93:O(LEU)=A|94:CB(GLU)
       2.939       3.590       0.651       0.200       3.257    B|31:CA=CD2 (LEU)
       2.943       3.590       0.647       0.200       3.235    A|289:CA=CD1 (LEU)
       2.947       3.590       0.643       0.200       3.217    B|289:CA=CD1 (LEU)
       2.827       3.470       0.643       0.200       3.216    B|218:O(GLU)=B|219:CB(THR)
       2.948       3.590       0.642       0.200       3.212    A|58:CA=CD1 (LEU)
       2.901       3.540       0.639       0.200       3.197    B|122:CB=CE (LYS)
       2.831       3.460       0.629       0.200       3.147    B|24:O(PHE)=B|28:CD2(LEU)
       2.955       3.570       0.615       0.200       3.077    A|86:CA(ASP)=A|87:CD(PRO)
       2.975       3.590       0.615       0.200       3.077    B|104:CA=CD1 (LEU)
       3.275       3.880       0.605       0.200       3.026    A|58:CD1(LEU)=A|207:CG2(ILE)
 

  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)
             4.94                A|7:C (THR)          
             4.88                A|7:O (THR)          
             4.73                A|156:N (ASP)        
             4.64                B|156:N (ASP)        
             4.61                A|21:O (ILE)         
             3.55                A|21:CG2 (ILE)       
             3.32                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)        
            96.08                B|35:CG (GLN)        
            96.08                A|35:CG (GLN)        
            93.90                B|154:CG2 (THR)      
            93.90                A|154:CG2 (THR)      
            92.66                B|31:CD2 (LEU)       
            92.66                A|31:CD2 (LEU)       
            91.53                A|28:CD1 (LEU)       
            91.53                B|28:CD1 (LEU)       
            89.79                A|260:CG (MET)       
            89.79                B|260:CG (MET)       
            88.87                B|104:CD1 (LEU)      
            88.87                A|104:CD1 (LEU)      
            87.92                A|177:OE1 (GLN)      
            87.92                B|177:OE1 (GLN)      
            86.64                A|260:CE (MET)       
            86.64                B|260:CE (MET)       
            86.21                B|22:CG (LYS)        
            86.21                A|22:CG (LYS)        
            85.91                A|177:NE2 (GLN)      
            85.91                B|177:NE2 (GLN)      
            85.68                A|154:OG1 (THR)      
            85.68                B|154:OG1 (THR)      
            85.49                B|104:CD2 (LEU)      
            85.49                A|104:CD2 (LEU)      
            84.96                B|230:CE (LYS)       
            84.96                A|230:CE (LYS)       
            83.44                A|26:OE2 (GLU)       
            83.44                B|26:OE2 (GLU)       
            82.57                A|31:CD1 (LEU)       
            82.57                B|31:CD1 (LEU)       
            82.42                A|28:CD2 (LEU)       
            82.42                B|28:CD2 (LEU)       
            82.20                A|230:CD (LYS)       
            82.20                B|230:CD (LYS)       
            81.66                B|234:CG (LYS)       
            81.66                A|234:CG (LYS)       
            81.01                A|116:NE2 (GLN)      
            81.01                B|116:NE2 (GLN)      
            79.70                A|26:OE1 (GLU)       
            79.70                B|26:OE1 (GLU)       
            78.95                B|116:OE1 (GLN)      
            78.95                A|116:OE1 (GLN)      
            78.77                A|35:OE1 (GLN)       
            78.77                B|35:OE1 (GLN)       
            78.09                A|9:CG (ARG)         
            78.09                B|9:CG (ARG)         
            78.07                A|234:CD (LYS)       
            78.07                B|234:CD (LYS)       
            76.16                A|9:CD (ARG)         
            76.16                B|9:CD (ARG)         
            75.31                A|120:OD2 (ASP)      
            75.31                B|120:OD2 (ASP)      
            74.40                A|230:NZ (LYS)       
            74.40                B|230:NZ (LYS)       
            73.87                B|35:NE2 (GLN)       
            73.87                A|35:NE2 (GLN)       
            72.65                B|120:OD1 (ASP)      
            72.65                A|120:OD1 (ASP)      
            70.48                A|230:CG (LYS)       
            70.48                B|230:CG (LYS)       
            68.83                A|23:CE1 (TYR)       
            68.83                B|23:CE1 (TYR)       
            66.33                A|234:CE (LYS)       
            66.33                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.435
        10.8     A|186:O(HIS)        
         8.6     A|186:C(HIS)        
         7.9     A|86:CA(ASP)        
         7.6     A|10:C(PRO)         
         7.4     A|87:C(PRO)         
         7.4     A|187:CD(PRO)       
         7.1     A|186:CA(HIS)       
         7.0     B|155:C(TRP)        
         6.9     A|187:N(PRO)        
         6.8     B|215:CB(LEU)       
         6.6     A|187:CA(PRO)       
         6.5     A|86:N(ASP)         
         6.4     A|109:CA(LEU)       
         6.4     B|10:C(PRO)         
         6.2     A|86:O(ASP)         
         6.0     B|222:O(PHE)        
         5.9     A|185:C(THR)        
         5.8     B|215:CA(LEU)       
         5.8     A|87:CA(PRO)        
         5.7     A|85:C(ASN)         
         5.7     A|10:CA(PRO)        
         5.7     B|10:CA(PRO)        
         5.6     B|186:CA(HIS)       
         5.4     A|217:O(GLU)        
         5.4     A|187:C(PRO)        
         5.3     B|187:CA(PRO)       
         5.2     A|93:O(LEU)         
         5.2     A|11:C(PRO)         
         5.1     B|86:CA(ASP)        
         5.1     B|109:CA(LEU)       
         5.0     A|11:CA(PRO)        
         4.9     A|185:O(THR)        
         4.9     B|156:N(ASP)        
         4.8     B|104:CD1(LEU)      
         4.8     B|156:CA(ASP)       
         4.7     A|9:CA(ARG)         
         4.7     B|12:CA(LEU)        
         4.7     A|86:OD1(ASP)       
         4.7     A|215:CD2(LEU)      
         4.6     A|186:N(HIS)        
         4.5     A|93:C(LEU)         
         4.5     A|58:CD1(LEU)       
         4.5     B|86:N(ASP)         
         4.5     A|247:CD2(LEU)      
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     B|216:CA(PRO)       
         4.4     A|84:C(VAL)         
         4.4     A|94:CB(GLU)        
         4.4     B|11:CA(PRO)        
         4.4     B|89:CA(GLU)        
         4.3     B|222:C(PHE)        
         4.3     A|207:CG2(ILE)      
         4.3     B|186:C(HIS)        
         4.3     B|104:CA(LEU)       
         4.2     A|89:CB(GLU)        
         4.2     B|85:CA(ASN)        
         4.2     B|122:CB(LYS)       
         4.2     B|20:CA(LEU)        
         4.2     A|11:N(PRO)         
         4.2     B|155:CA(TRP)       
         4.1     B|122:N(LYS)        
         4.1     A|89:O(GLU)         
         4.1     B|223:CB(MET)       
         4.1     A|84:CA(VAL)        
         4.1     B|90:C(PRO)         
         4.1     B|114:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|86:C(ASP)         
         4.1     B|90:CD(PRO)        
         4.1     B|101:CA(PRO)       
         4.1     A|152:O(PRO)        
         4.1     A|111:CA(LEU)       
         4.1     B|11:C(PRO)         
         4.0     A|101:CA(PRO)       
         4.0     B|218:N(GLU)        
         4.0     A|9:O(ARG)          
         4.0     B|152:O(PRO)        
         4.0     A|87:CB(PRO)        
         4.0     B|9:O(ARG)          
         4.0     B|87:CA(PRO)        
         4.0     B|46:O(TYR)         
         4.0     A|81:CA(PHE)        
         3.9     B|84:C(VAL)         
         3.9     B|187:N(PRO)        
         3.9     A|46:O(TYR)         
         3.9     B|9:CA(ARG)         
         3.8     A|58:CA(LEU)        
         3.8     A|289:CA(LEU)       
         3.8     A|131:CA(ASN)       
         3.8     B|178:CB(GLU)       
         3.8     B|219:CB(THR)       
         3.8     A|131:C(ASN)        
         3.8     A|114:CA(LEU)       
         3.8     A|154:CB(THR)       
         3.7     A|90:CD(PRO)        
         3.7     B|90:CA(PRO)        
         3.7     A|154:CA(THR)       
         3.7     B|122:CA(LYS)       
         3.7     B|187:CD(PRO)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
