 
 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       0.526      2607.58       0.553
     ANGL bond angles (degs)        6406       2.000        1.24       0.776      7713.89       1.204
     TORS split-harmonic tors       1049       0.000       23.29       1.488         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.29                  3178.03       3.030
     TRIG.onal planes (angs)         110       2.000      0.0085       0.427        40.19       0.365
     PLAN general plane (angs)       666       5.000      0.0159       0.795      2103.04       3.158
     BCORrelations (angs*2)         4718      20.000       1.566       0.267      6736.50       1.428
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5090       4.000                             31182.21
     CHIRAL (gelly semiharmon)       584       5.000                                 8.97
     SIM similarity restraint for NCS and/or TARGET                               9827.19
     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                           2.99 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      0.0103         1.242  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.653       1.506      -0.147       0.039      -3.777    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.228     121.700     -13.528       2.500      -5.411    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     132.903     121.700     -11.203       2.500      -4.481    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.988     111.000      12.012       2.700       4.449    B|222:N=CA=C (PHE)
      99.155     111.000      11.845       2.700       4.387    A|86:N=CA=C (ASP)
      99.408     111.000      11.592       2.700       4.293    B|218:N=CA=C (GLU)
     136.583     127.000      -9.583       2.400      -3.993    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.196     111.600     -10.596       2.700      -3.924    B|185:CB=CA=C (THR)
     100.613     111.000      10.387       2.700       3.847    A|186:N=CA=C (HIS)
     131.119     121.700      -9.419       2.500      -3.768    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.080     121.700      -9.380       2.500      -3.752    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.904     121.700      -9.204       2.500      -3.682    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.745     121.700      -9.045       2.500      -3.618    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     121.316     110.500     -10.816       3.000      -3.605    B|104:CD1=CG=CD2 (LEU)
     101.325     111.000       9.675       2.700       3.583    B|155:N=CA=C (TRP)
     127.104     117.100     -10.004       2.800      -3.573    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.630     111.000      -9.630       2.700      -3.567    B|86:N=CA=C (ASP)
     130.602     121.700      -8.902       2.500      -3.561    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     123.314     115.300      -8.014       2.300      -3.485    B|215:CA=CB=CG (LEU)
     130.364     121.700      -8.664       2.500      -3.465    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     101.822     111.000       9.178       2.700       3.399    A|93:N=CA=C (LEU)
     120.169     111.000      -9.169       2.700      -3.396    B|239:N=CA=C (ASN)
     120.165     111.000      -9.165       2.700      -3.394    A|239:N=CA=C (ASN)
     114.745     121.100       6.355       1.900       3.345    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.789     112.100      -8.689       2.600      -3.342    A|87:N=CA=C (PRO)
     119.790     111.000      -8.790       2.700      -3.256    A|147:N=CA=C (LYS)
     118.531     111.700      -6.831       2.100      -3.253    A|87:CB=CA=C (PRO)
     119.709     111.000      -8.709       2.700      -3.226    B|122:N=CA=C (LYS)
     116.410     110.300      -6.110       1.900      -3.216    A|154:N=CA=CB (THR)
     120.329     113.400      -6.929       2.200      -3.150    B|178:CA=CB=CG (GLU)
     102.623     111.000       8.377       2.700       3.103    B|223:N=CA=C (MET)
     113.776     120.600       6.824       2.200       3.102    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     125.776     117.100      -8.676       2.800      -3.099    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.319     111.000      -8.319       2.700      -3.081    B|292:N=CA=C (ARG)
     129.323     121.700      -7.623       2.500      -3.049    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.197     111.000      -8.197       2.700      -3.036    B|147:N=CA=C (LYS)
     116.058     110.600      -5.458       1.800      -3.032    B|89:N=CA=CB (GLU)
     116.032     110.600      -5.432       1.800      -3.018    B|156:N=CA=CB (ASP)
     102.852     111.000       8.148       2.700       3.018    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.688      90.000      87.312      20.000       4.366    B|81:CA=CB=CG=CD1 (PHE)
       8.277      90.000      81.723      20.000       4.086    A|81:CA=CB=CG=CD1 (PHE)
       8.368      90.000      81.632      20.000       4.082    B|53:CA=CB=CG=CD1 (TRP)
       9.374      90.000      80.626      20.000       4.031    A|53:CA=CB=CG=CD1 (TRP)
    -120.009    -180.000     -59.991      15.000      -3.999    B|60:N=CA=CB=CG (MET)
    -119.362     -60.000      59.362      15.000       3.957    A|60:N=CA=CB=CG (MET)
     120.757     180.000      59.243      15.000       3.950    A|22:CB=CG=CD=CE (LYS)
    -119.201     -60.000      59.201      15.000       3.947    A|220:N=CA=CB=CG (MET)
     119.075      60.000     -59.075      15.000      -3.938    B|289:CA=CB=CG=CD2 (LEU)
     119.031      60.000     -59.031      15.000      -3.935    A|289:CA=CB=CG=CD2 (LEU)
    -118.780     -60.000      58.780      15.000       3.919    B|58:N=CA=CB=CG (LEU)
    -118.672     -60.000      58.672      15.000       3.911    A|93:CA=CB=CG=CD2 (LEU)
     121.788     180.000      58.212      15.000       3.881    B|220:CA=CB=CG=SD (MET)
      12.412      90.000      77.588      20.000       3.879    A|139:CA=CB=CG=CD1 (TYR)
     121.834     180.000      58.166      15.000       3.878    A|94:CA=CB=CG=CD (GLU)
    -121.870    -180.000     -58.130      15.000      -3.875    B|31:N=CA=CB=CG (LEU)
      13.039      90.000      76.961      20.000       3.848    B|139:CA=CB=CG=CD1 (TYR)
    -117.549     -60.000      57.549      15.000       3.837    B|208:N=CA=CB=CG (LEU)
    -123.688    -180.000     -56.312      15.000      -3.754    B|20:N=CA=CB=CG (LEU)
     115.893      60.000     -55.893      15.000      -3.726    A|122:CA=CB=CG=CD (LYS)
    -124.136    -180.000     -55.864      15.000      -3.724    B|287:N=CA=CB=SG (CYS)
    -124.604    -180.000     -55.396      15.000      -3.693    A|58:N=CA=CB=CG (LEU)
    -125.248    -180.000     -54.752      15.000      -3.650    A|287:N=CA=CB=SG (CYS)
    -125.542    -180.000     -54.458      15.000      -3.631    A|31:N=CA=CB=CG (LEU)
    -125.695    -180.000     -54.305      15.000      -3.620    B|242:N=CA=CB=CG2 (THR)
     125.790     180.000      54.210      15.000       3.614    B|104:CA=CB=CG=CD2 (LEU)
    -126.388    -180.000     -53.612      15.000      -3.574    A|122:N=CA=CB=CG (LYS)
       7.495      60.000      52.505      15.000       3.500    B|215:N=CA=CB=CG (LEU)
       7.667      60.000      52.333      15.000       3.489    B|247:N=CA=CB=CG (LEU)
    -127.816    -180.000     -52.184      15.000      -3.479    A|275:CA=CB=CG=CD (ARG)
    -127.904    -180.000     -52.096      15.000      -3.473    B|275:CA=CB=CG=CD (ARG)
     128.033     180.000      51.967      15.000       3.464    A|16:CG=CD=CE=NZ (LYS)
     128.771     180.000      51.229      15.000       3.415    A|111:CA=CB=CG=CD2 (LEU)
     111.107      60.000     -51.107      15.000      -3.407    A|201:CG=CD=CE=NZ (LYS)
     129.219     180.000      50.781      15.000       3.385    B|111:CA=CB=CG=CD2 (LEU)
    -129.448    -180.000     -50.552      15.000      -3.370    B|9:N=CA=CB=CG (ARG)
    -110.434     -60.000      50.434      15.000       3.362    A|206:CB=CG=CD=CE (LYS)
    -110.414     -60.000      50.414      15.000       3.361    B|206:CB=CG=CD=CE (LYS)
     129.659     180.000      50.341      15.000       3.356    B|223:CB=CG=SD=CE (MET)
    -129.854    -180.000     -50.146      15.000      -3.343    A|106:CA=CB=CG=CD (LYS)
     109.457      60.000     -49.457      15.000      -3.297    B|201:CG=CD=CE=NZ (LYS)
    -131.013    -180.000     -48.987      15.000      -3.266    A|289:N=CA=CB=CG (LEU)
    -131.088    -180.000     -48.912      15.000      -3.261    B|289:N=CA=CB=CG (LEU)
    -131.241    -180.000     -48.759      15.000      -3.251    B|22:CG=CD=CE=NZ (LYS)
     108.666      60.000     -48.666      15.000      -3.244    B|154:N=CA=CB=CG2 (THR)
    -131.836    -180.000     -48.164      15.000      -3.211    A|12:N=CA=CB=CG (LEU)
    -131.958    -180.000     -48.042      15.000      -3.203    A|186:N=CA=CB=CG (HIS)
     132.152     180.000      47.848      15.000       3.190    A|204:CA=CB=CG1=CD1 (ILE)
    -132.474    -180.000     -47.526      15.000      -3.168    B|260:N=CA=CB=CG (MET)
    -133.090    -180.000     -46.910      15.000      -3.127    B|94:N=CA=CB=CG (GLU)
      13.409      60.000      46.591      15.000       3.106    A|247:N=CA=CB=CG (LEU)
    -106.030     -60.000      46.030      15.000       3.069    A|209:N=CA=CB=CG (GLU)
    -105.413     -60.000      45.413      15.000       3.028    B|209:N=CA=CB=CG (GLU)
    -134.669    -180.000     -45.331      15.000      -3.022    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       3.774    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
       2.476       3.270       0.794       0.200       3.968    A|185:C(THR)=A|186:O(HIS)
       3.100       3.870       0.770       0.200       3.849    B|215:CB(LEU)=B|216:CA(PRO)
       2.462       3.190       0.728       0.200       3.639    A|186:O(HIS)=A|187:CD(PRO)
       2.871       3.590       0.719       0.200       3.593    A|111:CA=CD1 (LEU)
       2.881       3.590       0.709       0.200       3.544    B|111:CA=CD1 (LEU)
       2.571       3.270       0.699       0.200       3.497    A|86:O(ASP)=A|87:C(PRO)
       2.745       3.440       0.695       0.200       3.473    B|222:O(PHE)=B|223:CB(MET)
       2.756       3.440       0.684       0.200       3.418    A|93:O(LEU)=A|94:CB(GLU)
       2.819       3.470       0.651       0.200       3.256    B|218:O(GLU)=B|219:CB(THR)
       2.944       3.590       0.646       0.200       3.229    B|31:CA=CD2 (LEU)
       2.945       3.590       0.645       0.200       3.224    A|289:CA=CD1 (LEU)
       2.896       3.540       0.644       0.200       3.218    B|122:CB=CE (LYS)
       2.949       3.590       0.641       0.200       3.203    B|289:CA=CD1 (LEU)
       2.885       3.520       0.635       0.200       3.174    B|184:CG=NH1 (ARG)
       2.963       3.590       0.627       0.200       3.133    A|58:CA=CD1 (LEU)
       3.253       3.880       0.627       0.200       3.133    A|58:CD1(LEU)=A|207:CG2(ILE)
       3.070       3.690       0.620       0.200       3.098    A|87:C(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.954       3.570       0.616       0.200       3.082    A|86:CA(ASP)=A|87:CD(PRO)
       2.976       3.590       0.614       0.200       3.071    B|104:CA=CD1 (LEU)
       2.440       3.040       0.600       0.200       3.002    A|185:O(THR)=A|186:O(HIS)
 

  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)
             5.10                A|7:C (THR)          
             4.85                A|7:O (THR)          
             4.72                A|156:N (ASP)        
             4.65                A|21:O (ILE)         
             4.63                B|156:N (ASP)        
             3.42                A|21:CG2 (ILE)       
             3.15                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)        
            96.20                B|35:CG (GLN)        
            96.20                A|35:CG (GLN)        
            93.94                A|154:CG2 (THR)      
            93.94                B|154:CG2 (THR)      
            93.18                A|28:CD1 (LEU)       
            93.18                B|28:CD1 (LEU)       
            93.00                A|31:CD2 (LEU)       
            93.00                B|31:CD2 (LEU)       
            89.87                A|260:CG (MET)       
            89.87                B|260:CG (MET)       
            88.83                A|104:CD1 (LEU)      
            88.83                B|104:CD1 (LEU)      
            87.89                B|177:OE1 (GLN)      
            87.89                A|177:OE1 (GLN)      
            86.67                A|260:CE (MET)       
            86.67                B|260:CE (MET)       
            86.19                B|22:CG (LYS)        
            86.19                A|22:CG (LYS)        
            85.88                B|177:NE2 (GLN)      
            85.88                A|177:NE2 (GLN)      
            85.66                B|104:CD2 (LEU)      
            85.66                A|104:CD2 (LEU)      
            85.24                B|230:CE (LYS)       
            85.24                A|230:CE (LYS)       
            85.12                B|154:OG1 (THR)      
            85.12                A|154:OG1 (THR)      
            83.32                B|26:OE2 (GLU)       
            83.32                A|26:OE2 (GLU)       
            82.44                A|28:CD2 (LEU)       
            82.44                B|28:CD2 (LEU)       
            82.42                A|31:CD1 (LEU)       
            82.42                B|31:CD1 (LEU)       
            82.18                A|230:CD (LYS)       
            82.18                B|230:CD (LYS)       
            82.03                B|234:CG (LYS)       
            82.03                A|234:CG (LYS)       
            80.87                A|116:NE2 (GLN)      
            80.87                B|116:NE2 (GLN)      
            80.28                A|234:CD (LYS)       
            80.28                B|234:CD (LYS)       
            79.66                A|26:OE1 (GLU)       
            79.66                B|26:OE1 (GLU)       
            79.19                A|35:OE1 (GLN)       
            79.19                B|35:OE1 (GLN)       
            78.91                A|116:OE1 (GLN)      
            78.91                B|116:OE1 (GLN)      
            78.21                A|9:CG (ARG)         
            78.21                B|9:CG (ARG)         
            76.32                A|9:CD (ARG)         
            76.32                B|9:CD (ARG)         
            74.90                B|120:OD2 (ASP)      
            74.90                A|120:OD2 (ASP)      
            74.59                A|230:NZ (LYS)       
            74.59                B|230:NZ (LYS)       
            73.82                A|35:NE2 (GLN)       
            73.82                B|35:NE2 (GLN)       
            72.31                A|120:OD1 (ASP)      
            72.31                B|120:OD1 (ASP)      
            71.04                B|230:CG (LYS)       
            71.04                A|230:CG (LYS)       
            68.89                B|23:CE1 (TYR)       
            68.89                A|23:CE1 (TYR)       
            66.05                A|234:CE (LYS)       
            66.05                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.433
        11.3     A|186:O(HIS)        
         9.2     A|186:C(HIS)        
         7.9     A|86:CA(ASP)        
         7.8     A|187:CD(PRO)       
         7.8     A|87:C(PRO)         
         7.7     A|10:C(PRO)         
         7.4     A|187:N(PRO)        
         7.3     A|186:CA(HIS)       
         7.0     B|155:C(TRP)        
         6.9     B|215:CB(LEU)       
         6.8     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|87:CA(PRO)        
         6.2     A|86:O(ASP)         
         6.1     A|185:C(THR)        
         6.1     B|222:O(PHE)        
         5.9     A|217:O(GLU)        
         5.8     B|215:CA(LEU)       
         5.8     A|85:C(ASN)         
         5.8     A|10:CA(PRO)        
         5.8     B|186:CA(HIS)       
         5.7     B|10:CA(PRO)        
         5.6     A|247:CD2(LEU)      
         5.6     B|187:CA(PRO)       
         5.3     A|187:C(PRO)        
         5.3     A|93:O(LEU)         
         5.2     A|215:CD2(LEU)      
         5.2     A|11:C(PRO)         
         5.2     B|86:CA(ASP)        
         5.1     B|109:CA(LEU)       
         5.1     A|185:O(THR)        
         5.0     A|11:CA(PRO)        
         4.9     A|86:OD1(ASP)       
         4.9     A|186:N(HIS)        
         4.9     A|9:CA(ARG)         
         4.8     B|156:N(ASP)        
         4.8     B|12:CA(LEU)        
         4.8     B|104:CD1(LEU)      
         4.8     B|156:CA(ASP)       
         4.7     A|58:CD1(LEU)       
         4.5     A|94:CB(GLU)        
         4.5     A|87:CB(PRO)        
         4.5     B|46:CA(TYR)        
         4.5     A|93:C(LEU)         
         4.5     B|216:CA(PRO)       
         4.5     A|46:CA(TYR)        
         4.4     A|84:C(VAL)         
         4.4     B|85:CA(ASN)        
         4.4     A|207:CG2(ILE)      
         4.4     B|89:CA(GLU)        
         4.4     B|222:C(PHE)        
         4.4     B|86:N(ASP)         
         4.3     B|122:CB(LYS)       
         4.3     B|186:C(HIS)        
         4.2     A|89:CB(GLU)        
         4.2     B|223:CB(MET)       
         4.2     B|104:CA(LEU)       
         4.2     B|11:CA(PRO)        
         4.2     B|20:CA(LEU)        
         4.2     A|11:N(PRO)         
         4.1     B|122:N(LYS)        
         4.1     B|155:CA(TRP)       
         4.1     B|90:CD(PRO)        
         4.1     A|84:CA(VAL)        
         4.1     B|111:CA(LEU)       
         4.1     B|114:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     B|184:CG(ARG)       
         4.1     A|111:CA(LEU)       
         4.0     B|218:N(GLU)        
         4.0     A|86:C(ASP)         
         4.0     A|152:O(PRO)        
         4.0     B|9:CA(ARG)         
         4.0     A|9:O(ARG)          
         4.0     A|89:O(GLU)         
         4.0     A|101:CA(PRO)       
         4.0     B|90:C(PRO)         
         4.0     B|9:O(ARG)          
         4.0     B|11:C(PRO)         
         4.0     B|152:O(PRO)        
         3.9     B|46:O(TYR)         
         3.9     B|84:C(VAL)         
         3.9     A|81:CA(PHE)        
         3.9     A|46:O(TYR)         
         3.9     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)        
         3.8     B|187:N(PRO)        
         3.7     A|58:CA(LEU)        
         3.7     B|122:CA(LYS)       
         3.7     B|90:CA(PRO)        
         3.7     A|154:CA(THR)       
         3.7     A|216: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)
