 
 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      2627.27       0.557
     ANGL bond angles (degs)        6406       2.000        1.24       0.777      7728.76       1.206
     TORS split-harmonic tors       1049       0.000       23.28       1.488         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.28                  3175.39       3.027
     TRIG.onal planes (angs)         110       2.000      0.0085       0.424        39.51       0.359
     PLAN general plane (angs)       666       5.000      0.0159       0.793      2095.79       3.147
     BCORrelations (angs*2)         4718      20.000       1.567       0.267      6743.88       1.429
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5094       4.000                             31147.89
     CHIRAL (gelly semiharmon)       584       5.000                                 9.07
     SIM similarity restraint for NCS and/or TARGET                               9829.33
     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                           2.98 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         1.243  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.657       1.506      -0.151       0.039      -3.872    A|187:CB=CG (PRO)
       1.585       1.524      -0.061       0.020      -3.051    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.235     121.700     -13.535       2.500      -5.414    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.009     111.000      11.991       2.700       4.441    A|86:N=CA=C (ASP)
     132.798     121.700     -11.098       2.500      -4.439    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      99.028     111.000      11.972       2.700       4.434    B|222:N=CA=C (PHE)
      99.446     111.000      11.554       2.700       4.279    B|218:N=CA=C (GLU)
     136.356     127.000      -9.356       2.400      -3.898    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.097     111.600     -10.497       2.700      -3.888    B|185:CB=CA=C (THR)
     100.769     111.000      10.231       2.700       3.789    A|186:N=CA=C (HIS)
     131.116     121.700      -9.416       2.500      -3.767    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.076     121.700      -9.376       2.500      -3.750    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.908     121.700      -9.208       2.500      -3.683    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.759     121.700      -9.059       2.500      -3.623    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.310     110.500     -10.810       3.000      -3.603    B|104:CD1=CG=CD2 (LEU)
     120.698     111.000      -9.698       2.700      -3.592    B|86:N=CA=C (ASP)
     101.370     111.000       9.630       2.700       3.567    B|155:N=CA=C (TRP)
     127.054     117.100      -9.954       2.800      -3.555    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     123.381     115.300      -8.081       2.300      -3.514    B|215:CA=CB=CG (LEU)
     130.346     121.700      -8.646       2.500      -3.458    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     130.344     121.700      -8.644       2.500      -3.458    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     101.783     111.000       9.217       2.700       3.414    A|93:N=CA=C (LEU)
     120.182     111.000      -9.182       2.700      -3.401    B|239:N=CA=C (ASN)
     120.165     111.000      -9.165       2.700      -3.394    A|239:N=CA=C (ASN)
     114.732     121.100       6.368       1.900       3.351    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     118.732     111.700      -7.032       2.100      -3.349    A|87:CB=CA=C (PRO)
     120.679     112.100      -8.579       2.600      -3.300    A|87:N=CA=C (PRO)
     126.318     117.100      -9.218       2.800      -3.292    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.855     111.000      -8.855       2.700      -3.279    A|147:N=CA=C (LYS)
     119.735     111.000      -8.735       2.700      -3.235    B|122:N=CA=C (LYS)
     116.444     110.300      -6.144       1.900      -3.234    A|154:N=CA=CB (THR)
     116.290     110.600      -5.690       1.800      -3.161    B|89:N=CA=CB (GLU)
     120.312     113.400      -6.912       2.200      -3.142    B|178:CA=CB=CG (GLU)
     119.326     111.000      -8.326       2.700      -3.084    B|292:N=CA=C (ARG)
     102.720     111.000       8.280       2.700       3.067    B|223:N=CA=C (MET)
     129.345     121.700      -7.645       2.500      -3.058    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     113.937     120.600       6.663       2.200       3.029    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     102.831     111.000       8.169       2.700       3.025    B|46:N=CA=C (TYR)
     119.160     111.000      -8.160       2.700      -3.022    B|147:N=CA=C (LYS)
     116.029     110.600      -5.429       1.800      -3.016    B|156:N=CA=CB (ASP)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.759      90.000      87.241      20.000       4.362    B|81:CA=CB=CG=CD1 (PHE)
       8.293      90.000      81.707      20.000       4.085    A|81:CA=CB=CG=CD1 (PHE)
       8.377      90.000      81.623      20.000       4.081    B|53:CA=CB=CG=CD1 (TRP)
       9.361      90.000      80.639      20.000       4.032    A|53:CA=CB=CG=CD1 (TRP)
    -119.971     -60.000      59.971      15.000       3.998    B|60:N=CA=CB=CG (MET)
     120.157     180.000      59.843      15.000       3.990    A|22:CB=CG=CD=CE (LYS)
    -119.367     -60.000      59.367      15.000       3.958    A|60:N=CA=CB=CG (MET)
     119.241      60.000     -59.241      15.000      -3.949    A|289:CA=CB=CG=CD2 (LEU)
     119.228      60.000     -59.228      15.000      -3.949    B|289:CA=CB=CG=CD2 (LEU)
    -119.067     -60.000      59.067      15.000       3.938    A|93:CA=CB=CG=CD2 (LEU)
    -118.906     -60.000      58.906      15.000       3.927    A|220:N=CA=CB=CG (MET)
     121.361     180.000      58.639      15.000       3.909    A|94:CA=CB=CG=CD (GLU)
    -121.702    -180.000     -58.298      15.000      -3.887    B|31:N=CA=CB=CG (LEU)
    -118.297     -60.000      58.297      15.000       3.886    B|58:N=CA=CB=CG (LEU)
      12.443      90.000      77.557      20.000       3.878    A|139:CA=CB=CG=CD1 (TYR)
     121.985     180.000      58.015      15.000       3.868    B|220:CA=CB=CG=SD (MET)
      13.076      90.000      76.924      20.000       3.846    B|139:CA=CB=CG=CD1 (TYR)
    -117.518     -60.000      57.518      15.000       3.835    B|208:N=CA=CB=CG (LEU)
    -123.711    -180.000     -56.289      15.000      -3.753    B|20:N=CA=CB=CG (LEU)
    -124.117    -180.000     -55.883      15.000      -3.726    A|58:N=CA=CB=CG (LEU)
    -124.233    -180.000     -55.767      15.000      -3.718    B|287:N=CA=CB=SG (CYS)
     115.533      60.000     -55.533      15.000      -3.702    A|122:CA=CB=CG=CD (LYS)
    -125.258    -180.000     -54.742      15.000      -3.649    A|287:N=CA=CB=SG (CYS)
    -125.590    -180.000     -54.410      15.000      -3.627    B|242:N=CA=CB=CG2 (THR)
    -125.638    -180.000     -54.362      15.000      -3.624    A|31:N=CA=CB=CG (LEU)
     125.946     180.000      54.054      15.000       3.604    B|104:CA=CB=CG=CD2 (LEU)
    -126.123    -180.000     -53.877      15.000      -3.592    A|122:N=CA=CB=CG (LYS)
       7.322      60.000      52.678      15.000       3.512    B|215:N=CA=CB=CG (LEU)
    -127.729    -180.000     -52.271      15.000      -3.485    A|275:CA=CB=CG=CD (ARG)
    -127.816    -180.000     -52.184      15.000      -3.479    B|275:CA=CB=CG=CD (ARG)
     128.043     180.000      51.957      15.000       3.464    A|16:CG=CD=CE=NZ (LYS)
     111.520      60.000     -51.520      15.000      -3.435    A|201:CG=CD=CE=NZ (LYS)
       8.605      60.000      51.395      15.000       3.426    B|247:N=CA=CB=CG (LEU)
     128.705     180.000      51.295      15.000       3.420    A|111:CA=CB=CG=CD2 (LEU)
     129.178     180.000      50.822      15.000       3.388    B|111:CA=CB=CG=CD2 (LEU)
    -129.219    -180.000     -50.781      15.000      -3.385    B|9:N=CA=CB=CG (ARG)
     129.306     180.000      50.694      15.000       3.380    B|223:CB=CG=SD=CE (MET)
    -110.542     -60.000      50.542      15.000       3.369    B|206:CB=CG=CD=CE (LYS)
    -110.293     -60.000      50.293      15.000       3.353    A|206:CB=CG=CD=CE (LYS)
    -130.083    -180.000     -49.917      15.000      -3.328    A|106:CA=CB=CG=CD (LYS)
     109.809      60.000     -49.809      15.000      -3.321    B|201:CG=CD=CE=NZ (LYS)
    -131.163    -180.000     -48.837      15.000      -3.256    A|289:N=CA=CB=CG (LEU)
    -131.200    -180.000     -48.800      15.000      -3.253    B|289:N=CA=CB=CG (LEU)
     108.391      60.000     -48.391      15.000      -3.226    B|154:N=CA=CB=CG2 (THR)
    -131.778    -180.000     -48.222      15.000      -3.215    A|12:N=CA=CB=CG (LEU)
    -132.045    -180.000     -47.955      15.000      -3.197    A|186:N=CA=CB=CG (HIS)
    -132.081    -180.000     -47.919      15.000      -3.195    B|22:CG=CD=CE=NZ (LYS)
    -132.446    -180.000     -47.554      15.000      -3.170    B|260:N=CA=CB=CG (MET)
    -132.714    -180.000     -47.286      15.000      -3.152    B|94:N=CA=CB=CG (GLU)
      13.217      60.000      46.783      15.000       3.119    A|247:N=CA=CB=CG (LEU)
    -106.083     -60.000      46.083      15.000       3.072    A|209:N=CA=CB=CG (GLU)
     134.003     180.000      45.997      15.000       3.066    A|204:CA=CB=CG1=CD1 (ILE)
    -105.524     -60.000      45.524      15.000       3.035    B|209:N=CA=CB=CG (GLU)
    -134.827    -180.000     -45.173      15.000      -3.012    B|58:CA=CB=CG=CD2 (LEU)
    -134.828    -180.000     -45.172      15.000      -3.011    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
       0.075       0.020       3.732    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
       2.483       3.270       0.787       0.200       3.934    A|185:C(THR)=A|186:O(HIS)
       3.099       3.870       0.771       0.200       3.853    B|215:CB(LEU)=B|216:CA(PRO)
       2.465       3.190       0.725       0.200       3.625    A|186:O(HIS)=A|187:CD(PRO)
       2.872       3.590       0.718       0.200       3.590    A|111:CA=CD1 (LEU)
       2.881       3.590       0.709       0.200       3.544    B|111:CA=CD1 (LEU)
       2.570       3.270       0.700       0.200       3.502    A|86:O(ASP)=A|87:C(PRO)
       2.748       3.440       0.692       0.200       3.461    B|222:O(PHE)=B|223:CB(MET)
       2.758       3.440       0.682       0.200       3.408    A|93:O(LEU)=A|94:CB(GLU)
       2.822       3.470       0.648       0.200       3.241    B|218:O(GLU)=B|219:CB(THR)
       2.943       3.590       0.647       0.200       3.234    B|31:CA=CD2 (LEU)
       2.944       3.590       0.646       0.200       3.228    A|289:CA=CD1 (LEU)
       2.898       3.540       0.642       0.200       3.212    B|122:CB=CE (LYS)
       2.948       3.590       0.642       0.200       3.209    B|289:CA=CD1 (LEU)
       2.958       3.590       0.632       0.200       3.160    A|58:CA=CD1 (LEU)
       3.261       3.880       0.619       0.200       3.097    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.902       3.520       0.618       0.200       3.090    B|184:CG=NH1 (ARG)
       2.953       3.570       0.617       0.200       3.083    A|86:CA(ASP)=A|87:CD(PRO)
       2.976       3.590       0.614       0.200       3.072    B|104:CA=CD1 (LEU)
       3.085       3.690       0.605       0.200       3.026    A|87:C(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.855       3.460       0.605       0.200       3.026    B|24:O(PHE)=B|28:CD2(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)
             5.06                A|7:C (THR)          
             4.86                A|7:O (THR)          
             4.71                A|156:N (ASP)        
             4.62                B|156:N (ASP)        
             4.61                A|21:O (ILE)         
             3.47                A|21:CG2 (ILE)       
             3.19                A|21:CA (ILE)        
             3.00                A|28:CG (LEU)        
             3.00                B|28:CG (LEU)        
 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)        
            96.16                A|35:CG (GLN)        
            96.16                B|35:CG (GLN)        
            93.93                A|154:CG2 (THR)      
            93.93                B|154:CG2 (THR)      
            92.88                B|31:CD2 (LEU)       
            92.88                A|31:CD2 (LEU)       
            92.64                A|28:CD1 (LEU)       
            92.64                B|28:CD1 (LEU)       
            89.84                A|260:CG (MET)       
            89.84                B|260:CG (MET)       
            88.85                B|104:CD1 (LEU)      
            88.85                A|104:CD1 (LEU)      
            87.90                B|177:OE1 (GLN)      
            87.90                A|177:OE1 (GLN)      
            86.67                B|260:CE (MET)       
            86.67                A|260:CE (MET)       
            86.20                B|22:CG (LYS)        
            86.20                A|22:CG (LYS)        
            85.89                A|177:NE2 (GLN)      
            85.89                B|177:NE2 (GLN)      
            85.62                A|104:CD2 (LEU)      
            85.62                B|104:CD2 (LEU)      
            85.30                B|154:OG1 (THR)      
            85.30                A|154:OG1 (THR)      
            85.15                A|230:CE (LYS)       
            85.15                B|230:CE (LYS)       
            83.37                B|26:OE2 (GLU)       
            83.37                A|26:OE2 (GLU)       
            82.54                B|31:CD1 (LEU)       
            82.54                A|31:CD1 (LEU)       
            82.40                A|28:CD2 (LEU)       
            82.40                B|28:CD2 (LEU)       
            82.22                B|230:CD (LYS)       
            82.22                A|230:CD (LYS)       
            81.88                B|234:CG (LYS)       
            81.88                A|234:CG (LYS)       
            80.89                B|116:NE2 (GLN)      
            80.89                A|116:NE2 (GLN)      
            79.66                A|26:OE1 (GLU)       
            79.66                B|26:OE1 (GLU)       
            79.57                A|234:CD (LYS)       
            79.57                B|234:CD (LYS)       
            79.09                A|35:OE1 (GLN)       
            79.09                B|35:OE1 (GLN)       
            78.97                B|116:OE1 (GLN)      
            78.97                A|116:OE1 (GLN)      
            78.14                A|9:CG (ARG)         
            78.14                B|9:CG (ARG)         
            76.23                A|9:CD (ARG)         
            76.23                B|9:CD (ARG)         
            75.07                B|120:OD2 (ASP)      
            75.07                A|120:OD2 (ASP)      
            74.56                A|230:NZ (LYS)       
            74.56                B|230:NZ (LYS)       
            73.84                A|35:NE2 (GLN)       
            73.84                B|35:NE2 (GLN)       
            72.44                B|120:OD1 (ASP)      
            72.44                A|120:OD1 (ASP)      
            70.85                B|230:CG (LYS)       
            70.85                A|230:CG (LYS)       
            68.88                B|23:CE1 (TYR)       
            68.88                A|23:CE1 (TYR)       
            66.09                A|234:CE (LYS)       
            66.09                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.450
        11.1     A|186:O(HIS)        
         8.9     A|186:C(HIS)        
         7.9     A|86:CA(ASP)        
         7.6     A|87:C(PRO)         
         7.6     A|10:C(PRO)         
         7.6     A|187:CD(PRO)       
         7.3     A|186:CA(HIS)       
         7.2     A|187:N(PRO)        
         7.0     B|155:C(TRP)        
         6.9     B|215:CB(LEU)       
         6.7     A|187:CA(PRO)       
         6.5     B|10:C(PRO)         
         6.4     A|109:CA(LEU)       
         6.4     A|86:N(ASP)         
         6.2     A|86:O(ASP)         
         6.0     A|185:C(THR)        
         6.0     B|222:O(PHE)        
         6.0     A|87:CA(PRO)        
         5.8     B|215:CA(LEU)       
         5.8     A|85:C(ASN)         
         5.8     B|186:CA(HIS)       
         5.8     A|10:CA(PRO)        
         5.7     A|217:O(GLU)        
         5.7     B|10:CA(PRO)        
         5.5     B|187:CA(PRO)       
         5.3     A|187:C(PRO)        
         5.3     A|247:CD2(LEU)      
         5.2     A|93:O(LEU)         
         5.2     A|11:C(PRO)         
         5.2     B|86:CA(ASP)        
         5.1     B|109:CA(LEU)       
         5.0     A|215:CD2(LEU)      
         5.0     A|185:O(THR)        
         4.9     A|11:CA(PRO)        
         4.8     B|156:N(ASP)        
         4.8     A|86:OD1(ASP)       
         4.8     A|186:N(HIS)        
         4.8     A|9:CA(ARG)         
         4.8     B|104:CD1(LEU)      
         4.8     B|156:CA(ASP)       
         4.8     B|12:CA(LEU)        
         4.6     A|58:CD1(LEU)       
         4.5     A|93:C(LEU)         
         4.5     B|46:CA(TYR)        
         4.5     A|94:CB(GLU)        
         4.4     A|46:CA(TYR)        
         4.4     A|84:C(VAL)         
         4.4     B|216:CA(PRO)       
         4.4     B|85:CA(ASN)        
         4.4     B|86:N(ASP)         
         4.4     B|222:C(PHE)        
         4.4     A|87:CB(PRO)        
         4.4     A|207:CG2(ILE)      
         4.3     B|89:CA(GLU)        
         4.3     B|186:C(HIS)        
         4.3     B|122:CB(LYS)       
         4.2     B|11:CA(PRO)        
         4.2     B|104:CA(LEU)       
         4.2     A|89:CB(GLU)        
         4.2     B|223:CB(MET)       
         4.2     B|20:CA(LEU)        
         4.2     B|155:CA(TRP)       
         4.1     A|11:N(PRO)         
         4.1     B|90:CD(PRO)        
         4.1     B|122:N(LYS)        
         4.1     A|84:CA(VAL)        
         4.1     B|114:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     A|86:C(ASP)         
         4.1     A|111:CA(LEU)       
         4.1     A|89:O(GLU)         
         4.0     B|90:C(PRO)         
         4.0     B|218:N(GLU)        
         4.0     A|152:O(PRO)        
         4.0     A|9:O(ARG)          
         4.0     B|11:C(PRO)         
         4.0     A|101:CA(PRO)       
         4.0     B|152:O(PRO)        
         4.0     B|9:CA(ARG)         
         4.0     B|9:O(ARG)          
         3.9     B|46:O(TYR)         
         3.9     B|184:CG(ARG)       
         3.9     A|81:CA(PHE)        
         3.9     B|84:C(VAL)         
         3.9     A|46:O(TYR)         
         3.8     B|87:CA(PRO)        
         3.8     B|178:CB(GLU)       
         3.8     B|219:CB(THR)       
         3.8     A|289:CA(LEU)       
         3.8     A|114:CA(LEU)       
         3.8     A|131:CA(ASN)       
         3.8     A|154:CB(THR)       
         3.8     A|131:C(ASN)        
         3.7     A|58:CA(LEU)        
         3.7     B|187:N(PRO)        
         3.7     A|154:CA(THR)       
         3.7     B|122:CA(LYS)       
         3.7     B|289:CA(LEU)       
         3.6     B|90:CA(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
