 
 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       0.525      2601.76       0.551
     ANGL bond angles (degs)        6406       2.000        1.23       0.767      7532.33       1.176
     TORS split-harmonic tors       1049       0.000       23.09       1.475         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.09                  3133.49       2.987
     TRIG.onal planes (angs)         110       2.000      0.0079       0.394        34.09       0.310
     PLAN general plane (angs)       666       5.000      0.0156       0.780      2026.81       3.043
     BCORrelations (angs*2)         4718      20.000       1.571       0.268      6778.48       1.437
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5090       4.000                             30754.70
     CHIRAL (gelly semiharmon)       584       5.000                                 9.11
     SIM similarity restraint for NCS and/or TARGET                               9446.79
     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                           2.93 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   135.12 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.227  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.628       1.506      -0.122       0.039      -3.130    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.123     121.700     -13.423       2.500      -5.369    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.174     111.000      11.826       2.700       4.380    A|86:N=CA=C (ASP)
      99.824     111.000      11.176       2.700       4.139    B|222:N=CA=C (PHE)
     131.663     121.700      -9.963       2.500      -3.985    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.246     111.000      10.754       2.700       3.983    B|218:N=CA=C (GLU)
     121.041     111.000     -10.041       2.700      -3.719    B|86:N=CA=C (ASP)
     121.640     110.500     -11.140       3.000      -3.713    B|104:CD1=CG=CD2 (LEU)
     130.963     121.700      -9.263       2.500      -3.705    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.780     121.700      -9.080       2.500      -3.632    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.736     121.700      -9.036       2.500      -3.614    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     121.279     111.600      -9.679       2.700      -3.585    B|185:CB=CA=C (THR)
     130.604     121.700      -8.904       2.500      -3.562    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     135.284     127.000      -8.284       2.400      -3.452    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     101.709     111.000       9.291       2.700       3.441    B|155:N=CA=C (TRP)
     121.002     112.100      -8.902       2.600      -3.424    A|87:N=CA=C (PRO)
     123.144     115.300      -7.844       2.300      -3.410    B|215:CA=CB=CG (LEU)
     120.200     111.000      -9.200       2.700      -3.407    A|239:N=CA=C (ASN)
     130.215     121.700      -8.515       2.500      -3.406    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.145     111.000      -9.145       2.700      -3.387    B|239:N=CA=C (ASN)
     119.939     111.000      -8.939       2.700      -3.311    B|122:N=CA=C (LYS)
     119.170     113.600      -5.570       1.700      -3.276    A|186:CA=CB=CG (HIS)
     116.508     110.300      -6.208       1.900      -3.267    A|154:N=CA=CB (THR)
     102.219     111.000       8.781       2.700       3.252    A|93:N=CA=C (LEU)
     129.831     121.700      -8.131       2.500      -3.252    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.763     111.000      -8.763       2.700      -3.245    A|147:N=CA=C (LYS)
     119.610     111.000      -8.610       2.700      -3.189    B|292:N=CA=C (ARG)
     119.409     111.000      -8.409       2.700      -3.115    A|292:N=CA=C (ARG)
     116.192     110.600      -5.592       1.800      -3.107    B|156:N=CA=CB (ASP)
     118.223     111.700      -6.523       2.100      -3.106    A|87:CB=CA=C (PRO)
     129.333     121.700      -7.633       2.500      -3.053    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     120.114     113.400      -6.714       2.200      -3.052    B|178:CA=CB=CG (GLU)
     125.612     117.100      -8.512       2.800      -3.040    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     102.864     111.000       8.136       2.700       3.013    B|46:N=CA=C (TYR)
     102.891     111.000       8.109       2.700       3.003    B|223:N=CA=C (MET)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.323      90.000      86.677      20.000       4.334    B|81:CA=CB=CG=CD1 (PHE)
       8.754      90.000      81.246      20.000       4.062    B|53:CA=CB=CG=CD1 (TRP)
       8.954      90.000      81.046      20.000       4.052    A|81:CA=CB=CG=CD1 (PHE)
       9.696      90.000      80.304      20.000       4.015    A|53:CA=CB=CG=CD1 (TRP)
    -119.770     -60.000      59.770      15.000       3.985    B|60:N=CA=CB=CG (MET)
    -119.513     -60.000      59.513      15.000       3.968    A|60:N=CA=CB=CG (MET)
    -120.893    -180.000     -59.107      15.000      -3.940    B|58:CA=CB=CG=CD2 (LEU)
    -121.502    -180.000     -58.498      15.000      -3.900    A|122:N=CA=CB=CG (LYS)
     118.224      60.000     -58.224      15.000      -3.882    A|201:CG=CD=CE=NZ (LYS)
      12.541      90.000      77.459      20.000       3.873    A|139:CA=CB=CG=CD1 (TYR)
      13.201      90.000      76.799      20.000       3.840    B|139:CA=CB=CG=CD1 (TYR)
    -122.518    -180.000     -57.482      15.000      -3.832    B|31:N=CA=CB=CG (LEU)
     122.557     180.000      57.443      15.000       3.830    B|289:CA=CB=CG=CD2 (LEU)
     122.558     180.000      57.442      15.000       3.829    B|223:CB=CG=SD=CE (MET)
     122.594     180.000      57.406      15.000       3.827    A|289:CA=CB=CG=CD2 (LEU)
     117.295      60.000     -57.295      15.000      -3.820    B|201:CG=CD=CE=NZ (LYS)
    -116.783     -60.000      56.783      15.000       3.786    B|208:N=CA=CB=CG (LEU)
    -123.843    -180.000     -56.157      15.000      -3.744    B|242:N=CA=CB=CG2 (THR)
     124.666     180.000      55.334      15.000       3.689    B|220:CA=CB=CG=SD (MET)
    -124.768    -180.000     -55.232      15.000      -3.682    B|20:N=CA=CB=CG (LEU)
    -124.777    -180.000     -55.223      15.000      -3.682    A|31:N=CA=CB=CG (LEU)
    -125.160    -180.000     -54.840      15.000      -3.656    B|287:N=CA=CB=SG (CYS)
    -125.383    -180.000     -54.617      15.000      -3.641    A|93:CA=CB=CG=CD2 (LEU)
    -125.984    -180.000     -54.016      15.000      -3.601    B|94:N=CA=CB=CG (GLU)
    -126.027    -180.000     -53.973      15.000      -3.598    A|287:N=CA=CB=SG (CYS)
       6.408      60.000      53.592      15.000       3.573    B|215:N=CA=CB=CG (LEU)
     113.542      60.000     -53.542      15.000      -3.569    A|94:CA=CB=CG=CD (GLU)
    -126.589    -180.000     -53.411      15.000      -3.561    B|275:CA=CB=CG=CD (ARG)
    -126.649    -180.000     -53.351      15.000      -3.557    A|275:CA=CB=CG=CD (ARG)
    -113.335     -60.000      53.335      15.000       3.556    A|220:N=CA=CB=CG (MET)
    -112.776     -60.000      52.776      15.000       3.518    A|58:N=CA=CB=CG (LEU)
     112.548      60.000     -52.548      15.000      -3.503    A|22:CB=CG=CD=CE (LYS)
     127.998     180.000      52.002      15.000       3.467    A|111:CA=CB=CG=CD2 (LEU)
    -111.776     -60.000      51.776      15.000       3.452    A|206:CB=CG=CD=CE (LYS)
     128.314     180.000      51.686      15.000       3.446    B|111:CA=CB=CG=CD2 (LEU)
     128.606     180.000      51.394      15.000       3.426    A|16:CG=CD=CE=NZ (LYS)
    -111.225     -60.000      51.225      15.000       3.415    B|58:N=CA=CB=CG (LEU)
     128.844     180.000      51.156      15.000       3.410    B|104:CA=CB=CG=CD2 (LEU)
    -111.112     -60.000      51.112      15.000       3.407    B|206:CB=CG=CD=CE (LYS)
     130.385     180.000      49.615      15.000       3.308    A|58:CA=CB=CG=CD2 (LEU)
     109.554      60.000     -49.554      15.000      -3.304    A|122:CA=CB=CG=CD (LYS)
    -130.468    -180.000     -49.532      15.000      -3.302    B|9:N=CA=CB=CG (ARG)
    -131.694    -180.000     -48.306      15.000      -3.220    A|12:N=CA=CB=CG (LEU)
    -131.850    -180.000     -48.150      15.000      -3.210    A|186:N=CA=CB=CG (HIS)
    -131.983    -180.000     -48.017      15.000      -3.201    B|260:N=CA=CB=CG (MET)
     -12.581     -60.000     -47.419      15.000      -3.161    B|72:N=CA=CB=CG (ARG)
      12.713      60.000      47.287      15.000       3.152    A|247:N=CA=CB=CG (LEU)
    -106.783     -60.000      46.783      15.000       3.119    A|209:N=CA=CB=CG (GLU)
    -133.584    -180.000     -46.416      15.000      -3.094    B|289:N=CA=CB=CG (LEU)
    -133.602    -180.000     -46.398      15.000      -3.093    A|289:N=CA=CB=CG (LEU)
    -106.393     -60.000      46.393      15.000       3.093    A|122:CB=CG=CD=CE (LYS)
    -106.374     -60.000      46.374      15.000       3.092    B|209:N=CA=CB=CG (GLU)
    -133.663    -180.000     -46.337      15.000      -3.089    A|106:CA=CB=CG=CD (LYS)
    -134.154    -180.000     -45.846      15.000      -3.056    A|182:CA=CB=CG=CD2 (LEU)
    -134.569    -180.000     -45.431      15.000      -3.029    A|292:N=CA=CB=CG (ARG)
    -134.688    -180.000     -45.312      15.000      -3.021    B|292:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.068       0.020       3.381    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.064       0.020       3.209    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
       3.121       3.870       0.749       0.200       3.746    B|215:CB(LEU)=B|216:CA(PRO)
       2.737       3.460       0.723       0.200       3.614    B|24:O(PHE)=B|28:CD2(LEU)
       2.880       3.590       0.710       0.200       3.548    A|111:CA=CD1 (LEU)
       2.885       3.590       0.705       0.200       3.525    B|111:CA=CD1 (LEU)
       2.906       3.590       0.684       0.200       3.420    A|58:CA=CD1 (LEU)
       2.910       3.590       0.680       0.200       3.399    B|31:CA=CD2 (LEU)
       2.772       3.440       0.668       0.200       3.339    A|93:O(LEU)=A|94:CB(GLU)
       2.606       3.270       0.664       0.200       3.322    A|86:O(ASP)=A|87:C(PRO)
       2.933       3.590       0.657       0.200       3.285    A|289:CA=CD1 (LEU)
       2.937       3.590       0.653       0.200       3.263    B|289:CA=CD1 (LEU)
       2.792       3.440       0.648       0.200       3.241    A|217:O(GLU)=A|218:CB(GLU)
       2.814       3.460       0.646       0.200       3.228    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.544       3.190       0.646       0.200       3.228    A|186:O(HIS)=A|187:CD(PRO)
       2.809       3.440       0.631       0.200       3.154    B|222:O(PHE)=B|223:CB(MET)
       2.641       3.270       0.629       0.200       3.147    A|185:C(THR)=A|186:O(HIS)
       2.841       3.470       0.629       0.200       3.146    B|218:O(GLU)=B|219:CB(THR)
       2.950       3.570       0.620       0.200       3.098    A|86:CA(ASP)=A|87:CD(PRO)
       2.970       3.590       0.620       0.200       3.098    B|104:CA=CD1 (LEU)
       2.923       3.540       0.617       0.200       3.085    B|122:CB=CE (LYS)
       2.834       3.440       0.606       0.200       3.031    A|89:O(GLU)=A|90:CD(PRO) symm: 1555=2675
 

  Have      0 atom centres with inverted chirality and 
           10 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)
             5.13                A|7:O (THR)          
             4.80                A|156:N (ASP)        
             4.70                B|156:N (ASP)        
             4.54                A|21:O (ILE)         
             4.48                A|7:C (THR)          
             3.62                A|21:CG2 (ILE)       
             3.55                A|21:CA (ILE)        
             3.43                A|21:CG1 (ILE)       
             3.09                A|21:C (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)        
            95.64                B|35:CG (GLN)        
            95.64                A|35:CG (GLN)        
            93.68                A|154:CG2 (THR)      
            93.68                B|154:CG2 (THR)      
            91.51                A|31:CD2 (LEU)       
            91.51                B|31:CD2 (LEU)       
            89.54                A|260:CG (MET)       
            89.54                B|260:CG (MET)       
            89.03                B|104:CD1 (LEU)      
            89.03                A|104:CD1 (LEU)      
            88.70                B|154:OG1 (THR)      
            88.70                A|154:OG1 (THR)      
            88.02                A|177:OE1 (GLN)      
            88.02                B|177:OE1 (GLN)      
            87.19                A|28:CD1 (LEU)       
            87.19                B|28:CD1 (LEU)       
            86.73                B|22:CG (LYS)        
            86.73                A|22:CG (LYS)        
            86.32                B|260:CE (MET)       
            86.32                A|260:CE (MET)       
            86.09                B|177:NE2 (GLN)      
            86.09                A|177:NE2 (GLN)      
            84.42                A|230:CE (LYS)       
            84.42                B|230:CE (LYS)       
            84.36                B|104:CD2 (LEU)      
            84.36                A|104:CD2 (LEU)      
            84.01                A|26:OE2 (GLU)       
            84.01                B|26:OE2 (GLU)       
            83.22                A|28:CD2 (LEU)       
            83.22                B|28:CD2 (LEU)       
            82.12                A|116:NE2 (GLN)      
            82.12                B|116:NE2 (GLN)      
            81.98                A|230:CD (LYS)       
            81.98                B|230:CD (LYS)       
            81.40                B|31:CD1 (LEU)       
            81.40                A|31:CD1 (LEU)       
            80.15                A|26:OE1 (GLU)       
            80.15                B|26:OE1 (GLU)       
            78.50                B|234:CG (LYS)       
            78.50                A|234:CG (LYS)       
            78.05                B|35:OE1 (GLN)       
            78.05                A|35:OE1 (GLN)       
            77.97                A|116:OE1 (GLN)      
            77.97                B|116:OE1 (GLN)      
            77.53                A|9:CG (ARG)         
            77.53                B|9:CG (ARG)         
            76.73                A|120:OD2 (ASP)      
            76.73                B|120:OD2 (ASP)      
            76.14                A|9:CD (ARG)         
            76.14                B|9:CD (ARG)         
            73.79                A|230:NZ (LYS)       
            73.79                B|230:NZ (LYS)       
            73.70                B|35:NE2 (GLN)       
            73.70                A|35:NE2 (GLN)       
            72.52                B|120:OD1 (ASP)      
            72.52                A|120:OD1 (ASP)      
            68.82                A|234:CD (LYS)       
            68.82                B|234:CD (LYS)       
            68.74                B|234:CE (LYS)       
            68.74                A|234:CE (LYS)       
            68.36                B|23:CE1 (TYR)       
            68.36                A|23:CE1 (TYR)       
            67.27                B|230:CG (LYS)       
            67.27                A|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.385
         8.0     A|186:O(HIS)        
         7.8     A|86:CA(ASP)        
         7.5     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.5     B|10:C(PRO)         
         6.5     A|186:CA(HIS)       
         6.4     B|215:CB(LEU)       
         6.4     A|109:CA(LEU)       
         6.3     A|186:C(HIS)        
         6.2     A|187:CA(PRO)       
         6.1     A|86:O(ASP)         
         6.1     A|87:C(PRO)         
         6.0     A|187:CD(PRO)       
         6.0     A|86:N(ASP)         
         5.9     B|215:CA(LEU)       
         5.8     A|10:CA(PRO)        
         5.7     B|187:CA(PRO)       
         5.6     A|187:N(PRO)        
         5.5     A|85:C(ASN)         
         5.3     B|222:O(PHE)        
         5.3     B|186:CA(HIS)       
         5.2     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.2     A|93:O(LEU)         
         5.1     B|86:CA(ASP)        
         5.0     A|11:C(PRO)         
         5.0     A|87:CA(PRO)        
         5.0     A|187:C(PRO)        
         5.0     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.9     A|90:CD(PRO)        
         4.8     B|156:CA(ASP)       
         4.7     A|89:O(GLU)         
         4.6     A|93:C(LEU)         
         4.6     B|104:CD1(LEU)      
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     A|84:C(VAL)         
         4.4     B|11:CA(PRO)        
         4.4     B|11:C(PRO)         
         4.4     B|86:N(ASP)         
         4.4     B|12:CA(LEU)        
         4.4     B|28:CD2(LEU)       
         4.4     B|104:CA(LEU)       
         4.4     A|89:CB(GLU)        
         4.4     A|9:CA(ARG)         
         4.3     B|89:CA(GLU)        
         4.3     A|217:O(GLU)        
         4.3     A|152:O(PRO)        
         4.3     B|216:CA(PRO)       
         4.2     A|185:C(THR)        
         4.2     B|122:N(LYS)        
         4.2     A|86:C(ASP)         
         4.2     B|152:O(PRO)        
         4.2     B|20:CA(LEU)        
         4.2     B|24:O(PHE)         
         4.1     B|85:CA(ASN)        
         4.1     A|89:CA(GLU)        
         4.1     A|215:CD2(LEU)      
         4.1     A|11:N(PRO)         
         4.1     B|87:CA(PRO)        
         4.1     A|84:CA(VAL)        
         4.1     B|114:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|58:CA(LEU)        
         4.1     A|185:O(THR)        
         4.1     A|94:CB(GLU)        
         4.1     B|9:O(ARG)          
         4.0     A|111:CA(LEU)       
         4.0     B|101:CA(PRO)       
         4.0     B|90:C(PRO)         
         4.0     A|81:CA(PHE)        
         4.0     B|222:C(PHE)        
         4.0     B|155:CA(TRP)       
         4.0     B|46:O(TYR)         
         4.0     A|101:CA(PRO)       
         4.0     B|122:CB(LYS)       
         3.9     B|84:C(VAL)         
         3.9     A|46:O(TYR)         
         3.9     A|58:CD1(LEU)       
         3.9     A|218:CB(GLU)       
         3.9     A|289:CA(LEU)       
         3.9     B|90:CD(PRO)        
         3.9     A|9:O(ARG)          
         3.8     A|131:CA(ASN)       
         3.8     B|218:N(GLU)        
         3.8     A|99:CA(THR)        
         3.8     B|289:CA(LEU)       
         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|154:CB(THR)       
         3.7     A|86:OD1(ASP)       
         3.7     B|219:CB(THR)       
         3.7     B|90:CA(PRO)        
         3.7     B|86:C(ASP)         
         3.7     B|186:C(HIS)        
         3.7     B|178:CB(GLU)       
         3.7     A|207:CG2(ILE)      
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
