 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0105       0.537      2716.34       0.576
     ANGL bond angles (degs)        6406       2.000        1.27       0.793      8051.74       1.257
     TORS split-harmonic tors       1049       0.000       23.19       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.19                  3180.13       3.032
     TRIG.onal planes (angs)         110       2.000      0.0084       0.422        39.10       0.355
     PLAN general plane (angs)       666       5.000      0.0167       0.834      2318.95       3.482
     BCORrelations (angs*2)         4718      20.000       1.626       0.277      7265.83       1.540
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5121       4.000                             32152.37
     CHIRAL (gelly semiharmon)       584       5.000                                11.22
     SIM similarity restraint for NCS and/or TARGET                               5898.94
     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                           3.14 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   135.11 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0105         1.269  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.686       1.506      -0.180       0.039      -4.614    A|187:CB=CG (PRO)
       1.590       1.524      -0.066       0.020      -3.322    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.107     121.700     -13.407       2.500      -5.363    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.136     111.000      12.864       2.700       4.765    B|222:N=CA=C (PHE)
      98.642     111.000      12.358       2.700       4.577    A|186:N=CA=C (HIS)
     129.909     117.100     -12.809       2.800      -4.575    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
      98.852     111.000      12.148       2.700       4.499    A|86:N=CA=C (ASP)
     132.867     121.700     -11.167       2.500      -4.467    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      99.131     111.000      11.869       2.700       4.396    B|218:N=CA=C (GLU)
     137.402     127.000     -10.402       2.400      -4.334    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.051     111.000     -11.051       2.700      -4.093    B|86:N=CA=C (ASP)
     131.759     121.700     -10.059       2.500      -4.024    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     128.323     117.100     -11.223       2.800      -4.008    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     113.785     121.100       7.315       1.900       3.850    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     131.265     121.700      -9.565       2.500      -3.826    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     100.734     111.000      10.266       2.700       3.802    A|93:N=CA=C (LEU)
     100.987     111.000      10.013       2.700       3.708    B|155:N=CA=C (TRP)
     130.956     121.700      -9.256       2.500      -3.703    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.930     121.700      -9.230       2.500      -3.692    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     112.513     120.600       8.087       2.200       3.676    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     121.515     111.600      -9.915       2.700      -3.672    B|185:CB=CA=C (THR)
     117.131     110.600      -6.531       1.800      -3.628    B|89:N=CA=CB (GLU)
     130.535     121.700      -8.835       2.500      -3.534    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.266     111.000      -9.266       2.700      -3.432    A|239:N=CA=C (ASN)
     120.235     111.000      -9.235       2.700      -3.420    B|122:N=CA=C (LYS)
     120.180     111.000      -9.180       2.700      -3.400    B|239:N=CA=C (ASN)
     130.141     121.700      -8.441       2.500      -3.376    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     124.230     119.300      -4.930       1.500      -3.286    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     120.605     113.400      -7.205       2.200      -3.275    B|178:CA=CB=CG (GLU)
     122.725     115.300      -7.425       2.300      -3.228    B|215:CA=CB=CG (LEU)
     102.284     111.000       8.716       2.700       3.228    B|223:N=CA=C (MET)
     119.710     111.000      -8.710       2.700      -3.226    A|147:N=CA=C (LYS)
     126.110     117.100      -9.010       2.800      -3.218    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     119.999     110.500      -9.499       3.000      -3.166    B|104:CD1=CG=CD2 (LEU)
     104.079     110.400       6.321       2.000       3.160    B|178:CB=CA=C (GLU)
     129.551     121.700      -7.851       2.500      -3.140    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     118.262     111.700      -6.562       2.100      -3.125    A|87:CB=CA=C (PRO)
     119.437     111.000      -8.437       2.700      -3.125    B|186:N=CA=C (HIS)
     119.259     111.000      -8.259       2.700      -3.059    B|147:N=CA=C (LYS)
      99.244     102.600       3.356       1.100       3.051    A|187:N=CA=CB (PRO)
     104.259     112.100       7.841       2.600       3.016    A|216:N=CA=C (PRO)
     118.720     113.600      -5.120       1.700      -3.012    A|186:CA=CB=CG (HIS)
     116.008     110.300      -5.708       1.900      -3.004    A|154:N=CA=CB (THR)
     125.502     117.100      -8.402       2.800      -3.001    B|186:CA(HIS)=B|186:C(HIS)=B|187:N(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.591      90.000      87.409      20.000       4.370    B|81:CA=CB=CG=CD1 (PHE)
       8.044      90.000      81.956      20.000       4.098    B|53:CA=CB=CG=CD1 (TRP)
       9.014      90.000      80.986      20.000       4.049    A|53:CA=CB=CG=CD1 (TRP)
       9.212      90.000      80.788      20.000       4.039    A|81:CA=CB=CG=CD1 (PHE)
    -120.112    -180.000     -59.888      15.000      -3.993    A|60:N=CA=CB=CG (MET)
    -119.755     -60.000      59.755      15.000       3.984    A|220:N=CA=CB=CG (MET)
     119.259      60.000     -59.259      15.000      -3.951    B|220:CA=CB=CG=SD (MET)
    -120.841    -180.000     -59.159      15.000      -3.944    B|60:N=CA=CB=CG (MET)
     121.048     180.000      58.952      15.000       3.930    A|122:CA=CB=CG=CD (LYS)
      12.986      90.000      77.014      20.000       3.851    A|139:CA=CB=CG=CD1 (TYR)
     122.244     180.000      57.756      15.000       3.850    B|104:CA=CB=CG=CD2 (LEU)
    -117.522     -60.000      57.522      15.000       3.835    B|208:N=CA=CB=CG (LEU)
    -122.556    -180.000     -57.444      15.000      -3.830    A|230:N=CA=CB=CG (LYS)
      13.586      90.000      76.414      20.000       3.821    B|139:CA=CB=CG=CD1 (TYR)
    -122.804    -180.000     -57.196      15.000      -3.813    B|58:N=CA=CB=CG (LEU)
    -123.360    -180.000     -56.640      15.000      -3.776    B|20:N=CA=CB=CG (LEU)
    -124.042    -180.000     -55.958      15.000      -3.731    B|287:N=CA=CB=SG (CYS)
    -124.186    -180.000     -55.814      15.000      -3.721    A|287:N=CA=CB=SG (CYS)
     115.731      60.000     -55.731      15.000      -3.715    B|289:CA=CB=CG=CD2 (LEU)
     115.317      60.000     -55.317      15.000      -3.688    A|289:CA=CB=CG=CD2 (LEU)
    -126.453    -180.000     -53.547      15.000      -3.570    A|106:CA=CB=CG=CD (LYS)
     126.578     180.000      53.422      15.000       3.561    A|94:CA=CB=CG=CD (GLU)
    -126.826    -180.000     -53.174      15.000      -3.545    B|242:N=CA=CB=CG2 (THR)
    -113.123     -60.000      53.123      15.000       3.542    A|93:CA=CB=CG=CD2 (LEU)
    -127.319    -180.000     -52.681      15.000      -3.512    B|247:CA=CB=CG=CD2 (LEU)
     127.501     180.000      52.499      15.000       3.500    A|16:CG=CD=CE=NZ (LYS)
    -127.746    -180.000     -52.254      15.000      -3.484    B|9:N=CA=CB=CG (ARG)
     111.658      60.000     -51.658      15.000      -3.444    B|154:N=CA=CB=CG2 (THR)
    -128.413    -180.000     -51.587      15.000      -3.439    A|275:CA=CB=CG=CD (ARG)
    -128.593    -180.000     -51.407      15.000      -3.427    B|275:CA=CB=CG=CD (ARG)
    -128.631    -180.000     -51.369      15.000      -3.425    B|289:N=CA=CB=CG (LEU)
    -128.654    -180.000     -51.346      15.000      -3.423    A|289:N=CA=CB=CG (LEU)
       9.030      60.000      50.970      15.000       3.398    B|215:N=CA=CB=CG (LEU)
    -110.686     -60.000      50.686      15.000       3.379    A|206:CB=CG=CD=CE (LYS)
     129.449     180.000      50.551      15.000       3.370    A|111:CA=CB=CG=CD2 (LEU)
     110.422      60.000     -50.422      15.000      -3.361    B|204:CA=CB=CG1=CD1 (ILE)
    -110.257     -60.000      50.257      15.000       3.350    B|31:N=CA=CB=CG (LEU)
    -110.120     -60.000      50.120      15.000       3.341    B|206:CB=CG=CD=CE (LYS)
     130.141     180.000      49.859      15.000       3.324    B|111:CA=CB=CG=CD2 (LEU)
    -130.682    -180.000     -49.318      15.000      -3.288    A|58:N=CA=CB=CG (LEU)
    -131.286    -180.000     -48.714      15.000      -3.248    B|22:CG=CD=CE=NZ (LYS)
    -131.322    -180.000     -48.678      15.000      -3.245    A|122:N=CA=CB=CG (LYS)
    -131.460    -180.000     -48.540      15.000      -3.236    B|260:N=CA=CB=CG (MET)
    -108.239     -60.000      48.239      15.000       3.216    A|184:CB=CG=CD=NE (ARG)
    -132.136    -180.000     -47.864      15.000      -3.191    A|186:N=CA=CB=CG (HIS)
    -132.512    -180.000     -47.488      15.000      -3.166    A|31:N=CA=CB=CG (LEU)
    -132.822    -180.000     -47.178      15.000      -3.145    A|12:N=CA=CB=CG (LEU)
     107.092      60.000     -47.092      15.000      -3.139    B|217:CA=CB=CG=CD (GLU)
     -13.030     -60.000     -46.970      15.000      -3.131    B|12:CA=CB=CG=CD2 (LEU)
     133.133     180.000      46.867      15.000       3.124    B|223:CB=CG=SD=CE (MET)
     106.756      60.000     -46.756      15.000      -3.117    A|201:CG=CD=CE=NZ (LYS)
    -134.214    -180.000     -45.786      15.000      -3.052    B|184:CB=CG=CD=NE (ARG)
    -105.781     -60.000      45.781      15.000       3.052    B|181:N=CA=CB=CG (GLU)
    -105.562     -60.000      45.562      15.000       3.037    A|209:N=CA=CB=CG (GLU)
     105.423      60.000     -45.423      15.000      -3.028    B|201:CG=CD=CE=NZ (LYS)
    -134.872    -180.000     -45.128      15.000      -3.009    A|7:N=CA=CB=CG2 (THR)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.081       0.020       4.032    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.099    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
       0.061       0.020       3.050    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.392       3.270       0.878       0.200       4.390    A|185:C(THR)=A|186:O(HIS)
       3.054       3.870       0.816       0.200       4.081    B|215:CB(LEU)=B|216:CA(PRO)
       2.409       3.190       0.781       0.200       3.905    A|186:O(HIS)=A|187:CD(PRO)
       2.756       3.520       0.764       0.200       3.822    B|184:CG=NH1 (ARG)
       2.828       3.570       0.742       0.200       3.709    B|18:CA(VAL)=B|19:CD(PRO)
       2.699       3.440       0.741       0.200       3.704    B|222:O(PHE)=B|223:CB(MET)
       2.851       3.590       0.739       0.200       3.697    A|111:CA=CD1 (LEU)
       2.851       3.590       0.739       0.200       3.695    B|111:CA=CD1 (LEU)
       2.541       3.270       0.729       0.200       3.645    A|86:O(ASP)=A|87:C(PRO)
       2.828       3.540       0.712       0.200       3.558    B|122:CB=CE (LYS)
       2.730       3.440       0.710       0.200       3.549    A|93:O(LEU)=A|94:CB(GLU)
       3.160       3.860       0.700       0.200       3.499    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.160       3.860       0.700       0.200       3.498    A|215:CD2(LEU)=A|220:CG(MET)
       2.788       3.470       0.682       0.200       3.412    B|218:O(GLU)=B|219:CB(THR)
       2.604       3.270       0.666       0.200       3.330    A|216:C(PRO)=A|217:O(GLU)
       3.159       3.820       0.661       0.200       3.306    A|215:CD2(LEU)=A|220:SD(MET)
       3.219       3.880       0.661       0.200       3.304    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.935       3.590       0.655       0.200       3.274    A|289:CA=CD1 (LEU)
       2.897       3.550       0.653       0.200       3.264    B|86:N(ASP)=B|87:CA(PRO)
       2.943       3.590       0.647       0.200       3.237    B|289:CA=CD1 (LEU)
       2.395       3.040       0.645       0.200       3.226    A|185:O(THR)=A|186:O(HIS)
       2.954       3.590       0.636       0.200       3.182    B|12:CA=CD2 (LEU)
       2.937       3.570       0.633       0.200       3.163    A|86:CA(ASP)=A|87:CD(PRO)
       2.962       3.590       0.628       0.200       3.139    A|31:CA=CD1 (LEU)
       2.962       3.590       0.628       0.200       3.138    B|31:CA=CD2 (LEU)
       2.833       3.460       0.627       0.200       3.137    B|185:O=CG2 (THR)
       3.253       3.880       0.627       0.200       3.136    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.979       3.590       0.611       0.200       3.054    B|104:CA=CD1 (LEU)
       2.839       3.440       0.601       0.200       3.005    A|86:OD1(ASP)=A|87:CB(PRO) symm: 1555=2675
       2.989       3.590       0.601       0.200       3.003    B|208:CA=CD1 (LEU)
 

  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)
             6.83                B|178:O (GLU)        
             5.79                B|207:CG1 (ILE)      
             5.26                B|207:O (ILE)        
             4.96                A|183:OG (SER)       
             4.67                B|207:CD1 (ILE)      
             4.66                A|156:N (ASP)        
             4.58                B|156:N (ASP)        
             4.28                A|7:C (THR)          
             4.23                B|178:CB (GLU)       
             3.98                A|183:CB (SER)       
             3.93                B|207:CB (ILE)       
             3.86                B|207:C (ILE)        
             3.82                A|7:O (THR)          
             3.10                A|183:CA (SER)       
 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
            97.58                A|35:CG (GLN)        
            97.58                B|35:CG (GLN)        
            94.92                A|154:CG2 (THR)      
            94.92                B|154:CG2 (THR)      
            88.38                A|104:CD1 (LEU)      
            88.38                B|104:CD1 (LEU)      
            88.19                A|177:NE2 (GLN)      
            88.19                B|177:NE2 (GLN)      
            87.81                A|35:OE1 (GLN)       
            87.81                B|35:OE1 (GLN)       
            87.24                A|234:CD (LYS)       
            87.24                B|234:CD (LYS)       
            86.79                A|177:OE1 (GLN)      
            86.79                B|177:OE1 (GLN)      
            85.98                B|104:CD2 (LEU)      
            85.98                A|104:CD2 (LEU)      
            85.14                B|154:OG1 (THR)      
            85.14                A|154:OG1 (THR)      
            84.21                B|260:CG (MET)       
            84.21                A|260:CG (MET)       
            83.52                B|26:OE2 (GLU)       
            83.52                A|26:OE2 (GLU)       
            82.67                B|22:CG (LYS)        
            82.67                A|22:CG (LYS)        
            82.23                B|260:CE (MET)       
            82.23                A|260:CE (MET)       
            79.80                A|234:CG (LYS)       
            79.80                B|234:CG (LYS)       
            76.52                B|26:OE1 (GLU)       
            76.52                A|26:OE1 (GLU)       
            72.41                A|35:NE2 (GLN)       
            72.41                B|35:NE2 (GLN)       
            70.31                B|178:OE2 (GLU)      
            69.21                A|22:CD (LYS)        
            69.21                B|22:CD (LYS)        
            63.71                B|178:CD (GLU)       
            60.35                A|7:O (THR)          
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.803
        13.0     A|186:O(HIS)        
        11.3     A|186:C(HIS)        
         9.1     A|187:CD(PRO)       
         8.8     A|217:O(GLU)        
         8.8     A|187:N(PRO)        
         8.0     A|186:CA(HIS)       
         7.9     A|86:CA(ASP)        
         7.5     A|187:CA(PRO)       
         7.4     A|215:CD2(LEU)      
         7.4     B|186:CA(HIS)       
         7.4     A|185:C(THR)        
         7.2     B|155:C(TRP)        
         7.1     B|215:CB(LEU)       
         7.1     B|215:CA(LEU)       
         6.8     A|86:O(ASP)         
         6.8     B|187:CA(PRO)       
         6.7     B|86:CA(ASP)        
         6.5     A|10:C(PRO)         
         6.3     B|222:O(PHE)        
         6.3     B|10:C(PRO)         
         6.3     A|87:C(PRO)         
         6.2     A|109:CA(LEU)       
         6.1     A|86:N(ASP)         
         6.1     B|186:C(HIS)        
         5.9     A|185:O(THR)        
         5.9     A|247:CD2(LEU)      
         5.9     A|186:N(HIS)        
         5.8     A|85:C(ASN)         
         5.8     A|87:CB(PRO)        
         5.8     A|86:OD1(ASP)       
         5.8     A|187:C(PRO)        
         5.8     A|87:CA(PRO)        
         5.6     A|89:CG(GLU)        
         5.6     B|187:N(PRO)        
         5.6     A|10:CA(PRO)        
         5.5     A|94:CB(GLU)        
         5.4     A|93:O(LEU)         
         5.3     B|215:C(LEU)        
         5.3     B|184:CG(ARG)       
         5.3     A|11:C(PRO)         
         5.2     B|216:CA(PRO)       
         5.2     B|89:CA(GLU)        
         5.1     B|10:CA(PRO)        
         5.1     B|12:CA(LEU)        
         5.0     A|11:CA(PRO)        
         5.0     B|86:N(ASP)         
         5.0     B|86:C(ASP)         
         4.9     B|109:CA(LEU)       
         4.9     A|89:CB(GLU)        
         4.9     B|87:CA(PRO)        
         4.9     A|86:C(ASP)         
         4.9     B|122:CB(LYS)       
         4.8     B|156:N(ASP)        
         4.8     A|90:CG(PRO)        
         4.7     B|156:CA(ASP)       
         4.7     B|222:C(PHE)        
         4.7     A|9:CA(ARG)         
         4.7     B|223:CB(MET)       
         4.7     A|93:C(LEU)         
         4.6     A|207:CG2(ILE)      
         4.5     A|90:CA(PRO)        
         4.5     B|90:C(PRO)         
         4.5     B|90:CA(PRO)        
         4.5     B|9:CA(ARG)         
         4.5     B|104:CD1(LEU)      
         4.4     B|85:CA(ASN)        
         4.4     A|58:CD1(LEU)       
         4.3     A|219:N(THR)        
         4.3     A|216:C(PRO)        
         4.3     B|46:CA(TYR)        
         4.3     A|46:CA(TYR)        
         4.3     B|18:CA(VAL)        
         4.3     B|155:CA(TRP)       
         4.3     B|90:CD(PRO)        
         4.2     A|90:O(PRO)         
         4.2     B|101:CA(PRO)       
         4.2     B|104:CA(LEU)       
         4.1     A|11:N(PRO)         
         4.1     B|218:N(GLU)        
         4.1     B|9:O(ARG)          
         4.1     B|111:CA(LEU)       
         4.0     A|111:CA(LEU)       
         4.0     B|84:C(VAL)         
         4.0     A|90:C(PRO)         
         4.0     B|19:CD(PRO)        
         4.0     A|216:CD(PRO)       
         4.0     B|243:CG1(VAL)      
         4.0     B|178:CB(GLU)       
         4.0     B|187:CD(PRO)       
         4.0     A|247:CA(LEU)       
         4.0     A|101:CA(PRO)       
         4.0     B|219:CB(THR)       
         4.0     A|84:C(VAL)         
         4.0     B|218:O(GLU)        
         3.9     B|114:CA(LEU)       
         3.9     B|185:O(THR)        
         3.9     A|220:SD(MET)       
         3.9     B|186:O(HIS)        
         3.9     A|89:CA(GLU)        
         3.8     A|187:CB(PRO)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
