 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0102       0.519      2544.50       0.539
     ANGL bond angles (degs)        6406       2.000        1.23       0.768      7549.02       1.178
     TORS split-harmonic tors       1049       0.000       22.78       1.456         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.78                  3079.28       2.935
     TRIG.onal planes (angs)         110       2.000      0.0080       0.399        34.98       0.318
     PLAN general plane (angs)       666       5.000      0.0156       0.778      2016.95       3.028
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6786.43       1.438
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5071       4.000                             30475.17
     CHIRAL (gelly semiharmon)       584       5.000                                 7.01
     SIM similarity restraint for NCS and/or TARGET                               9275.34
     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                           2.92 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.3 sigs   134.97 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.228  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.395       1.338      -0.057       0.019      -3.018    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.966     121.700     -13.266       2.500      -5.306    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     123.237     110.500     -12.737       3.000      -4.246    B|104:CD1=CG=CD2 (LEU)
      99.728     111.000      11.272       2.700       4.175    A|86:N=CA=C (ASP)
     131.235     121.700      -9.535       2.500      -3.814    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.853     111.000      10.147       2.700       3.758    B|218:N=CA=C (GLU)
     121.014     111.000     -10.014       2.700      -3.709    B|86:N=CA=C (ASP)
     101.068     111.000       9.932       2.700       3.678    B|222:N=CA=C (PHE)
     130.788     121.700      -9.088       2.500      -3.635    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     130.751     121.700      -9.051       2.500      -3.620    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.633     121.700      -8.933       2.500      -3.573    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.573     121.700      -8.873       2.500      -3.549    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     123.420     115.300      -8.120       2.300      -3.531    B|215:CA=CB=CG (LEU)
     117.355     110.400      -6.955       2.000      -3.478    A|86:CB=CA=C (ASP)
     130.318     121.700      -8.618       2.500      -3.447    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     116.790     110.300      -6.490       1.900      -3.416    A|154:N=CA=CB (THR)
     101.893     111.000       9.107       2.700       3.373    B|155:N=CA=C (TRP)
     130.106     121.700      -8.406       2.500      -3.362    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.290     113.600      -5.690       1.700      -3.347    A|186:CA=CB=CG (HIS)
     120.007     111.000      -9.007       2.700      -3.336    B|239:N=CA=C (ASN)
     119.979     111.000      -8.979       2.700      -3.326    A|239:N=CA=C (ASN)
     119.721     111.000      -8.721       2.700      -3.230    B|292:N=CA=C (ARG)
     120.485     112.100      -8.385       2.600      -3.225    A|87:N=CA=C (PRO)
     102.307     111.000       8.693       2.700       3.220    A|94:N=CA=C (GLU)
     116.365     110.600      -5.765       1.800      -3.203    B|156:N=CA=CB (ASP)
     119.599     111.000      -8.599       2.700      -3.185    A|147:N=CA=C (LYS)
     103.826     112.100       8.274       2.600       3.182    A|90:N=CA=C (PRO)
     134.626     127.000      -7.626       2.400      -3.178    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     119.529     111.000      -8.529       2.700      -3.159    A|292:N=CA=C (ARG)
     116.292     111.000      -5.292       1.700      -3.113    B|104:CB=CG=CD1 (LEU)
     125.720     117.100      -8.620       2.800      -3.078    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     129.373     121.700      -7.673       2.500      -3.069    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     129.336     121.700      -7.636       2.500      -3.054    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     102.786     111.000       8.214       2.700       3.042    B|46:N=CA=C (TYR)
     119.146     111.000      -8.146       2.700      -3.017    B|122:N=CA=C (LYS)
     120.618     113.100      -7.518       2.500      -3.007    A|88:N=CA=C (GLY)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.516      90.000      85.484      20.000       4.274    B|81:CA=CB=CG=CD1 (PHE)
       8.259      90.000      81.741      20.000       4.087    B|53:CA=CB=CG=CD1 (TRP)
       9.297      90.000      80.703      20.000       4.035    A|53:CA=CB=CG=CD1 (TRP)
    -120.051    -180.000     -59.949      15.000      -3.997    B|60:N=CA=CB=CG (MET)
      10.150      90.000      79.850      20.000       3.992    A|81:CA=CB=CG=CD1 (PHE)
    -119.824     -60.000      59.824      15.000       3.988    A|60:N=CA=CB=CG (MET)
    -119.115     -60.000      59.115      15.000       3.941    B|31:N=CA=CB=CG (LEU)
     118.824      60.000     -58.824      15.000      -3.922    A|22:CB=CG=CD=CE (LYS)
      11.882      90.000      78.118      20.000       3.906    A|139:CA=CB=CG=CD1 (TYR)
      12.579      90.000      77.421      20.000       3.871    B|139:CA=CB=CG=CD1 (TYR)
    -117.492     -60.000      57.492      15.000       3.833    B|94:N=CA=CB=CG (GLU)
       2.577      60.000      57.423      15.000       3.828    B|215:N=CA=CB=CG (LEU)
    -122.910    -180.000     -57.090      15.000      -3.806    B|242:N=CA=CB=CG2 (THR)
    -123.159    -180.000     -56.841      15.000      -3.789    A|31:N=CA=CB=CG (LEU)
     115.052      60.000     -55.052      15.000      -3.670    A|58:CA=CB=CG=CD2 (LEU)
    -114.943     -60.000      54.943      15.000       3.663    B|208:N=CA=CB=CG (LEU)
    -114.817     -60.000      54.817      15.000       3.654    B|206:CB=CG=CD=CE (LYS)
    -114.775     -60.000      54.775      15.000       3.652    A|206:CB=CG=CD=CE (LYS)
    -125.326    -180.000     -54.674      15.000      -3.645    B|275:CA=CB=CG=CD (ARG)
    -125.366    -180.000     -54.634      15.000      -3.642    A|275:CA=CB=CG=CD (ARG)
    -114.524     -60.000      54.524      15.000       3.635    A|122:N=CA=CB=CG (LYS)
    -125.831    -180.000     -54.169      15.000      -3.611    B|287:N=CA=CB=SG (CYS)
     126.626     180.000      53.374      15.000       3.558    B|289:CA=CB=CG=CD2 (LEU)
    -126.631    -180.000     -53.369      15.000      -3.558    A|287:N=CA=CB=SG (CYS)
     126.685     180.000      53.315      15.000       3.554    A|289:CA=CB=CG=CD2 (LEU)
    -126.698    -180.000     -53.302      15.000      -3.553    B|20:N=CA=CB=CG (LEU)
     127.171     180.000      52.829      15.000       3.522    B|111:CA=CB=CG=CD2 (LEU)
     127.376     180.000      52.624      15.000       3.508    A|111:CA=CB=CG=CD2 (LEU)
    -112.114     -60.000      52.114      15.000       3.474    A|122:CB=CG=CD=CE (LYS)
     127.942     180.000      52.058      15.000       3.471    B|220:CA=CB=CG=SD (MET)
     128.157     180.000      51.843      15.000       3.456    A|16:CG=CD=CE=NZ (LYS)
    -110.914     -60.000      50.914      15.000       3.394    B|234:N=CA=CB=CG (LYS)
     130.667     180.000      49.333      15.000       3.289    B|201:CG=CD=CE=NZ (LYS)
     130.696     180.000      49.304      15.000       3.287    B|104:CA=CB=CG=CD2 (LEU)
    -130.808    -180.000     -49.192      15.000      -3.279    A|12:N=CA=CB=CG (LEU)
     109.004      60.000     -49.004      15.000      -3.267    B|223:CB=CG=SD=CE (MET)
     -11.711     -60.000     -48.289      15.000      -3.219    B|72:N=CA=CB=CG (ARG)
    -131.985    -180.000     -48.015      15.000      -3.201    B|260:N=CA=CB=CG (MET)
    -131.993    -180.000     -48.007      15.000      -3.200    A|292:N=CA=CB=CG (ARG)
    -132.126    -180.000     -47.874      15.000      -3.192    A|7:N=CA=CB=CG2 (THR)
    -132.183    -180.000     -47.817      15.000      -3.188    B|292:N=CA=CB=CG (ARG)
     132.789     180.000      47.211      15.000       3.147    A|201:CG=CD=CE=NZ (LYS)
    -106.900     -60.000      46.900      15.000       3.127    A|209:N=CA=CB=CG (GLU)
    -106.600     -60.000      46.600      15.000       3.107    A|58:N=CA=CB=CG (LEU)
    -133.651    -180.000     -46.349      15.000      -3.090    A|182:CA=CB=CG=CD2 (LEU)
    -133.812    -180.000     -46.188      15.000      -3.079    A|186:N=CA=CB=CG (HIS)
    -106.180     -60.000      46.180      15.000       3.079    B|209:N=CA=CB=CG (GLU)
    -106.094     -60.000      46.094      15.000       3.073    B|41:CA=CB=CG=CD2 (LEU)
    -134.151    -180.000     -45.849      15.000      -3.057    B|182:CA=CB=CG=CD2 (LEU)
    -105.795     -60.000      45.795      15.000       3.053    A|41:CA=CB=CG=CD2 (LEU)
    -134.695    -180.000     -45.305      15.000      -3.020    A|93:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.070       0.020       3.503    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
       2.647       3.460       0.813       0.200       4.067    A|205:OE1(GLN)=A|215:CD2(LEU)
       3.108       3.870       0.762       0.200       3.808    B|215:CB(LEU)=B|216:CA(PRO)
       2.883       3.590       0.707       0.200       3.535    A|111:CA=CD1 (LEU)
       2.888       3.590       0.702       0.200       3.509    B|111:CA=CD1 (LEU)
       2.922       3.590       0.668       0.200       3.340    B|31:CA=CD2 (LEU)
       2.776       3.440       0.664       0.200       3.320    A|93:O(LEU)=A|94:CB(GLU)
       2.928       3.590       0.662       0.200       3.309    A|289:CA=CD1 (LEU)
       2.609       3.270       0.661       0.200       3.303    A|86:O(ASP)=A|87:C(PRO)
       2.933       3.590       0.657       0.200       3.283    A|58:CA=CD1 (LEU)
       2.934       3.590       0.656       0.200       3.281    B|289:CA=CD1 (LEU)
       2.800       3.440       0.640       0.200       3.199    A|217:O(GLU)=A|218:CB(GLU)
       2.962       3.570       0.608       0.200       3.039    B|18:CA(VAL)=B|19:CD(PRO)
       2.867       3.470       0.603       0.200       3.013    B|218:O(GLU)=B|219:CB(THR)
 

  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)
             5.45                A|21:O (ILE)         
             5.21                A|7:O (THR)          
             4.80                A|156:N (ASP)        
             4.70                B|156:N (ASP)        
             3.60                A|7:C (THR)          
             3.28                A|28:CG (LEU)        
             3.27                B|28:CG (LEU)        
             3.23                A|21:CA (ILE)        
             3.21                A|21:CG1 (ILE)       
             3.20                A|21:CG2 (ILE)       
             3.08                A|80:O (PRO)         
             3.08                B|80:O (PRO)         
             3.07                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)        
            95.17                A|35:CG (GLN)        
            95.17                B|35:CG (GLN)        
            93.07                A|154:OG1 (THR)      
            93.07                B|154:OG1 (THR)      
            92.08                B|154:CG2 (THR)      
            92.08                A|154:CG2 (THR)      
            91.06                B|31:CD2 (LEU)       
            91.06                A|31:CD2 (LEU)       
            89.42                A|28:CD1 (LEU)       
            89.42                B|28:CD1 (LEU)       
            89.36                A|260:CG (MET)       
            89.36                B|260:CG (MET)       
            89.10                B|104:CD1 (LEU)      
            89.10                A|104:CD1 (LEU)      
            88.04                B|177:OE1 (GLN)      
            88.04                A|177:OE1 (GLN)      
            87.13                B|22:CG (LYS)        
            87.13                A|22:CG (LYS)        
            86.61                A|260:CE (MET)       
            86.61                B|260:CE (MET)       
            86.09                B|177:NE2 (GLN)      
            86.09                A|177:NE2 (GLN)      
            85.74                B|104:CD2 (LEU)      
            85.74                A|104:CD2 (LEU)      
            84.69                A|26:OE2 (GLU)       
            84.69                B|26:OE2 (GLU)       
            84.45                A|230:CE (LYS)       
            84.45                B|230:CE (LYS)       
            82.04                A|28:CD2 (LEU)       
            82.04                B|28:CD2 (LEU)       
            81.05                B|116:NE2 (GLN)      
            81.05                A|116:NE2 (GLN)      
            80.70                A|31:CD1 (LEU)       
            80.70                B|31:CD1 (LEU)       
            80.47                A|230:CD (LYS)       
            80.47                B|230:CD (LYS)       
            80.26                B|26:OE1 (GLU)       
            80.26                A|26:OE1 (GLU)       
            79.32                A|35:OE1 (GLN)       
            79.32                B|35:OE1 (GLN)       
            77.83                A|116:OE1 (GLN)      
            77.83                B|116:OE1 (GLN)      
            76.47                A|9:CG (ARG)         
            76.47                B|9:CG (ARG)         
            75.88                A|9:CD (ARG)         
            75.88                B|9:CD (ARG)         
            74.99                A|120:OD2 (ASP)      
            74.99                B|120:OD2 (ASP)      
            73.44                A|230:NZ (LYS)       
            73.44                B|230:NZ (LYS)       
            73.08                A|35:NE2 (GLN)       
            73.08                B|35:NE2 (GLN)       
            72.86                A|120:OD1 (ASP)      
            72.86                B|120:OD1 (ASP)      
            69.90                A|234:CG (LYS)       
            69.90                B|234:CG (LYS)       
            67.42                B|23:CE1 (TYR)       
            67.42                A|23:CE1 (TYR)       
            64.43                B|234:CE (LYS)       
            64.43                A|234:CE (LYS)       
            63.58                B|234:CD (LYS)       
            63.58                A|234:CD (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.359
         7.7     A|86:CA(ASP)        
         7.7     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.7     B|10:C(PRO)         
         6.3     A|186:CA(HIS)       
         6.3     B|215:CB(LEU)       
         6.3     A|109:CA(LEU)       
         6.1     A|187:CA(PRO)       
         5.9     A|86:O(ASP)         
         5.9     B|187:CA(PRO)       
         5.9     A|10:CA(PRO)        
         5.8     A|86:N(ASP)         
         5.7     A|85:C(ASN)         
         5.7     A|186:O(HIS)        
         5.6     B|215:CA(LEU)       
         5.6     A|187:CD(PRO)       
         5.5     B|10:CA(PRO)        
         5.5     A|87:C(PRO)         
         5.3     B|86:CA(ASP)        
         5.2     A|93:O(LEU)         
         5.2     B|186:CA(HIS)       
         5.2     B|109:CA(LEU)       
         5.1     A|11:CA(PRO)        
         5.0     A|90:CD(PRO)        
         5.0     B|156:N(ASP)        
         4.9     A|11:C(PRO)         
         4.9     B|156:CA(ASP)       
         4.8     A|187:N(PRO)        
         4.7     B|222:O(PHE)        
         4.7     B|86:N(ASP)         
         4.7     A|84:C(VAL)         
         4.7     A|89:O(GLU)         
         4.6     A|86:C(ASP)         
         4.6     A|93:C(LEU)         
         4.6     B|46:CA(TYR)        
         4.6     A|186:C(HIS)        
         4.5     A|215:CD2(LEU)      
         4.5     A|87:CA(PRO)        
         4.5     A|46:CA(TYR)        
         4.5     A|187:C(PRO)        
         4.4     B|216:CA(PRO)       
         4.4     B|104:CD1(LEU)      
         4.3     A|9:CA(ARG)         
         4.3     A|89:CB(GLU)        
         4.3     B|11:CA(PRO)        
         4.3     A|205:OE1(GLN)      
         4.2     B|20:CA(LEU)        
         4.2     B|12:CA(LEU)        
         4.2     A|84:CA(VAL)        
         4.2     B|104:CA(LEU)       
         4.2     A|89:CA(GLU)        
         4.1     B|89:CA(GLU)        
         4.1     A|11:N(PRO)         
         4.1     A|94:CB(GLU)        
         4.1     B|111:CA(LEU)       
         4.1     B|11:C(PRO)         
         4.1     B|186:CB(HIS)       
         4.0     A|111:CA(LEU)       
         4.0     A|90:C(PRO)         
         4.0     A|152:O(PRO)        
         4.0     B|114:CA(LEU)       
         4.0     B|46:O(TYR)         
         4.0     B|101:CA(PRO)       
         4.0     B|90:C(PRO)         
         4.0     B|122:N(LYS)        
         4.0     B|85:CA(ASN)        
         4.0     A|101:CA(PRO)       
         4.0     A|81:CA(PHE)        
         4.0     A|46:O(TYR)         
         4.0     B|152:O(PRO)        
         4.0     B|87:CA(PRO)        
         4.0     B|84:C(VAL)         
         3.9     A|58:CA(LEU)        
         3.9     A|186:CB(HIS)       
         3.9     A|289:CA(LEU)       
         3.9     A|90:N(PRO)         
         3.9     A|89:C(GLU)         
         3.9     B|155:CA(TRP)       
         3.9     B|289:CA(LEU)       
         3.9     A|131:CA(ASN)       
         3.8     A|154:CA(THR)       
         3.8     B|90:CD(PRO)        
         3.8     A|90:CA(PRO)        
         3.8     A|131:C(ASN)        
         3.8     B|86:C(ASP)         
         3.8     B|122:CB(LYS)       
         3.8     B|292:CA(ARG)       
         3.8     B|186:C(HIS)        
         3.7     A|114:CA(LEU)       
         3.7     A|218:CB(GLU)       
         3.7     A|292:CA(ARG)       
         3.7     B|292:C(ARG)        
         3.7     B|178:CB(GLU)       
         3.7     A|292:C(ARG)        
         3.7     B|122:CA(LYS)       
         3.7     B|222:C(PHE)        
         3.7     A|9:O(ARG)          
         3.7     B|89:CB(GLU)        
         3.7     B|218:N(GLU)        
         3.6     A|99:CA(THR)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
