 
 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       0.527      2620.75       0.555
     ANGL bond angles (degs)        6406       2.000        1.24       0.774      7667.27       1.197
     TORS split-harmonic tors       1049       0.000       23.26       1.487         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.26                  3172.48       3.024
     TRIG.onal planes (angs)         110       2.000      0.0084       0.422        39.13       0.356
     PLAN general plane (angs)       666       5.000      0.0158       0.792      2088.61       3.136
     BCORrelations (angs*2)         4718      20.000       1.567       0.267      6749.32       1.431
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5095       4.000                             31108.08
     CHIRAL (gelly semiharmon)       584       5.000                                 8.79
     SIM similarity restraint for NCS and/or TARGET                               9827.25
     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         1.238  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.658       1.506      -0.152       0.039      -3.903    A|187:CB=CG (PRO)
       1.585       1.524      -0.061       0.020      -3.041    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.237     121.700     -13.537       2.500      -5.415    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.924     111.000      12.076       2.700       4.472    A|86:N=CA=C (ASP)
      99.099     111.000      11.901       2.700       4.408    B|222:N=CA=C (PHE)
     132.711     121.700     -11.011       2.500      -4.404    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      99.488     111.000      11.512       2.700       4.264    B|218:N=CA=C (GLU)
     122.110     111.600     -10.510       2.700      -3.893    B|185:CB=CA=C (THR)
     136.179     127.000      -9.179       2.400      -3.825    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     131.135     121.700      -9.435       2.500      -3.774    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     131.091     121.700      -9.391       2.500      -3.756    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     121.061     111.000     -10.061       2.700      -3.726    B|86:N=CA=C (ASP)
     100.995     111.000      10.005       2.700       3.705    A|186:N=CA=C (HIS)
     130.898     121.700      -9.198       2.500      -3.679    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.789     121.700      -9.089       2.500      -3.636    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     123.606     115.300      -8.306       2.300      -3.611    B|215:CA=CB=CG (LEU)
     121.314     110.500     -10.814       3.000      -3.605    B|104:CD1=CG=CD2 (LEU)
     101.399     111.000       9.601       2.700       3.556    B|155:N=CA=C (TRP)
     127.005     117.100      -9.905       2.800      -3.538    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.355     121.700      -8.655       2.500      -3.462    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     118.907     111.700      -7.207       2.100      -3.432    A|87:CB=CA=C (PRO)
     101.789     111.000       9.211       2.700       3.411    A|93:N=CA=C (LEU)
     120.194     111.000      -9.194       2.700      -3.405    B|239:N=CA=C (ASN)
     120.161     111.000      -9.161       2.700      -3.393    A|239:N=CA=C (ASN)
     126.522     117.100      -9.422       2.800      -3.365    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     130.055     121.700      -8.355       2.500      -3.342    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     114.761     121.100       6.339       1.900       3.337    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     119.832     111.000      -8.832       2.700      -3.271    A|147:N=CA=C (LYS)
     116.475     110.300      -6.175       1.900      -3.250    A|154:N=CA=CB (THR)
     116.429     110.600      -5.829       1.800      -3.238    B|89:N=CA=CB (GLU)
     119.711     111.000      -8.711       2.700      -3.226    B|122:N=CA=C (LYS)
     120.433     112.100      -8.333       2.600      -3.205    A|87:N=CA=C (PRO)
     120.303     113.400      -6.903       2.200      -3.138    B|178:CA=CB=CG (GLU)
     119.360     111.000      -8.360       2.700      -3.096    B|292:N=CA=C (ARG)
     129.359     121.700      -7.659       2.500      -3.064    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     102.763     111.000       8.237       2.700       3.051    B|223:N=CA=C (MET)
     102.817     111.000       8.183       2.700       3.031    B|46:N=CA=C (TYR)
     116.032     110.600      -5.432       1.800      -3.018    B|156:N=CA=CB (ASP)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.807      90.000      87.193      20.000       4.360    B|81:CA=CB=CG=CD1 (PHE)
       8.293      90.000      81.707      20.000       4.085    A|81:CA=CB=CG=CD1 (PHE)
       8.407      90.000      81.593      20.000       4.080    B|53:CA=CB=CG=CD1 (TRP)
       9.362      90.000      80.638      20.000       4.032    A|53:CA=CB=CG=CD1 (TRP)
    -119.965     -60.000      59.965      15.000       3.998    B|60:N=CA=CB=CG (MET)
    -119.483     -60.000      59.483      15.000       3.966    A|93:CA=CB=CG=CD2 (LEU)
     119.468      60.000     -59.468      15.000      -3.965    A|289:CA=CB=CG=CD2 (LEU)
     119.419      60.000     -59.419      15.000      -3.961    B|289:CA=CB=CG=CD2 (LEU)
     119.392      60.000     -59.392      15.000      -3.959    A|22:CB=CG=CD=CE (LYS)
    -119.356     -60.000      59.356      15.000       3.957    A|60:N=CA=CB=CG (MET)
     120.895     180.000      59.105      15.000       3.940    A|94:CA=CB=CG=CD (GLU)
    -118.618     -60.000      58.618      15.000       3.908    A|220:N=CA=CB=CG (MET)
      12.446      90.000      77.554      20.000       3.878    A|139:CA=CB=CG=CD1 (TYR)
    -121.899    -180.000     -58.101      15.000      -3.873    B|31:N=CA=CB=CG (LEU)
    -117.794     -60.000      57.794      15.000       3.853    B|58:N=CA=CB=CG (LEU)
     122.211     180.000      57.789      15.000       3.853    B|220:CA=CB=CG=SD (MET)
      13.143      90.000      76.857      20.000       3.843    B|139:CA=CB=CG=CD1 (TYR)
    -117.493     -60.000      57.493      15.000       3.833    B|208:N=CA=CB=CG (LEU)
    -123.540    -180.000     -56.460      15.000      -3.764    A|58:N=CA=CB=CG (LEU)
    -123.764    -180.000     -56.236      15.000      -3.749    B|20:N=CA=CB=CG (LEU)
    -124.315    -180.000     -55.685      15.000      -3.712    B|287:N=CA=CB=SG (CYS)
     115.157      60.000     -55.157      15.000      -3.677    A|122:CA=CB=CG=CD (LYS)
    -125.293    -180.000     -54.707      15.000      -3.647    A|287:N=CA=CB=SG (CYS)
    -125.448    -180.000     -54.552      15.000      -3.637    B|242:N=CA=CB=CG2 (THR)
    -125.469    -180.000     -54.531      15.000      -3.635    A|31:N=CA=CB=CG (LEU)
    -125.840    -180.000     -54.160      15.000      -3.611    A|122:N=CA=CB=CG (LYS)
     126.118     180.000      53.882      15.000       3.592    B|104:CA=CB=CG=CD2 (LEU)
       7.258      60.000      52.742      15.000       3.516    B|215:N=CA=CB=CG (LEU)
    -127.669    -180.000     -52.331      15.000      -3.489    A|275:CA=CB=CG=CD (ARG)
    -127.755    -180.000     -52.245      15.000      -3.483    B|275:CA=CB=CG=CD (ARG)
     111.969      60.000     -51.969      15.000      -3.465    A|201:CG=CD=CE=NZ (LYS)
     128.056     180.000      51.944      15.000       3.463    A|16:CG=CD=CE=NZ (LYS)
       8.336      60.000      51.664      15.000       3.444    B|247:N=CA=CB=CG (LEU)
     128.627     180.000      51.373      15.000       3.425    A|111:CA=CB=CG=CD2 (LEU)
     128.942     180.000      51.058      15.000       3.404    B|223:CB=CG=SD=CE (MET)
     129.119     180.000      50.881      15.000       3.392    B|111:CA=CB=CG=CD2 (LEU)
    -129.127    -180.000     -50.873      15.000      -3.392    B|9:N=CA=CB=CG (ARG)
    -110.570     -60.000      50.570      15.000       3.371    B|206:CB=CG=CD=CE (LYS)
    -110.260     -60.000      50.260      15.000       3.351    A|206:CB=CG=CD=CE (LYS)
     110.168      60.000     -50.168      15.000      -3.345    B|201:CG=CD=CE=NZ (LYS)
    -130.355    -180.000     -49.645      15.000      -3.310    A|106:CA=CB=CG=CD (LYS)
    -131.317    -180.000     -48.683      15.000      -3.246    A|289:N=CA=CB=CG (LEU)
    -131.356    -180.000     -48.644      15.000      -3.243    B|289:N=CA=CB=CG (LEU)
    -131.716    -180.000     -48.284      15.000      -3.219    A|12:N=CA=CB=CG (LEU)
     108.111      60.000     -48.111      15.000      -3.207    B|154:N=CA=CB=CG2 (THR)
    -132.064    -180.000     -47.936      15.000      -3.196    A|186:N=CA=CB=CG (HIS)
    -132.232    -180.000     -47.768      15.000      -3.185    B|94:N=CA=CB=CG (GLU)
    -132.427    -180.000     -47.573      15.000      -3.172    B|260:N=CA=CB=CG (MET)
    -132.855    -180.000     -47.145      15.000      -3.143    B|22:CG=CD=CE=NZ (LYS)
    -106.125     -60.000      46.125      15.000       3.075    A|209:N=CA=CB=CG (GLU)
    -134.048    -180.000     -45.952      15.000      -3.063    B|58:CA=CB=CG=CD2 (LEU)
    -105.642     -60.000      45.642      15.000       3.043    B|209:N=CA=CB=CG (GLU)
      14.451      60.000      45.549      15.000       3.037    A|247:N=CA=CB=CG (LEU)
     -14.919     -60.000     -45.081      15.000      -3.005    B|72:N=CA=CB=CG (ARG)
    -134.939    -180.000     -45.061      15.000      -3.004    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
       0.074       0.020       3.685    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
       2.492       3.270       0.778       0.200       3.890    A|185:C(THR)=A|186:O(HIS)
       3.106       3.870       0.764       0.200       3.822    B|215:CB(LEU)=B|216:CA(PRO)
       2.468       3.190       0.722       0.200       3.610    A|186:O(HIS)=A|187:CD(PRO)
       2.874       3.590       0.716       0.200       3.582    A|111:CA=CD1 (LEU)
       2.881       3.590       0.709       0.200       3.545    B|111:CA=CD1 (LEU)
       2.568       3.270       0.702       0.200       3.508    A|86:O(ASP)=A|87:C(PRO)
       2.751       3.440       0.689       0.200       3.446    B|222:O(PHE)=B|223:CB(MET)
       2.760       3.440       0.680       0.200       3.398    A|93:O(LEU)=A|94:CB(GLU)
       2.941       3.590       0.649       0.200       3.246    B|31:CA=CD2 (LEU)
       2.944       3.590       0.646       0.200       3.232    A|289:CA=CD1 (LEU)
       2.825       3.470       0.645       0.200       3.227    B|218:O(GLU)=B|219:CB(THR)
       2.947       3.590       0.643       0.200       3.214    B|289:CA=CD1 (LEU)
       2.899       3.540       0.641       0.200       3.204    B|122:CB=CE (LYS)
       2.952       3.590       0.638       0.200       3.189    A|58:CA=CD1 (LEU)
       2.842       3.460       0.618       0.200       3.092    B|24:O(PHE)=B|28:CD2(LEU)
       2.954       3.570       0.616       0.200       3.079    A|86:CA(ASP)=A|87:CD(PRO)
       2.975       3.590       0.615       0.200       3.074    B|104:CA=CD1 (LEU)
       3.268       3.880       0.612       0.200       3.061    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.917       3.520       0.603       0.200       3.016    B|184:CG=NH1 (ARG)
 

  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)
             5.01                A|7:C (THR)          
             4.87                A|7:O (THR)          
             4.72                A|156:N (ASP)        
             4.63                B|156:N (ASP)        
             4.61                A|21:O (ILE)         
             3.51                A|21:CG2 (ILE)       
             3.26                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)        
            96.11                B|35:CG (GLN)        
            96.11                A|35:CG (GLN)        
            93.91                B|154:CG2 (THR)      
            93.91                A|154:CG2 (THR)      
            92.77                A|31:CD2 (LEU)       
            92.77                B|31:CD2 (LEU)       
            92.04                A|28:CD1 (LEU)       
            92.04                B|28:CD1 (LEU)       
            89.81                A|260:CG (MET)       
            89.81                B|260:CG (MET)       
            88.86                B|104:CD1 (LEU)      
            88.86                A|104:CD1 (LEU)      
            87.91                A|177:OE1 (GLN)      
            87.91                B|177:OE1 (GLN)      
            86.66                B|260:CE (MET)       
            86.66                A|260:CE (MET)       
            86.21                A|22:CG (LYS)        
            86.21                B|22:CG (LYS)        
            85.90                B|177:NE2 (GLN)      
            85.90                A|177:NE2 (GLN)      
            85.56                A|104:CD2 (LEU)      
            85.56                B|104:CD2 (LEU)      
            85.50                B|154:OG1 (THR)      
            85.50                A|154:OG1 (THR)      
            85.04                B|230:CE (LYS)       
            85.04                A|230:CE (LYS)       
            83.41                B|26:OE2 (GLU)       
            83.41                A|26:OE2 (GLU)       
            82.58                A|31:CD1 (LEU)       
            82.58                B|31:CD1 (LEU)       
            82.41                A|28:CD2 (LEU)       
            82.41                B|28:CD2 (LEU)       
            82.21                A|230:CD (LYS)       
            82.21                B|230:CD (LYS)       
            81.77                B|234:CG (LYS)       
            81.77                A|234:CG (LYS)       
            80.96                A|116:NE2 (GLN)      
            80.96                B|116:NE2 (GLN)      
            79.68                A|26:OE1 (GLU)       
            79.68                B|26:OE1 (GLU)       
            78.96                B|116:OE1 (GLN)      
            78.96                A|116:OE1 (GLN)      
            78.91                B|35:OE1 (GLN)       
            78.91                A|35:OE1 (GLN)       
            78.78                A|234:CD (LYS)       
            78.78                B|234:CD (LYS)       
            78.12                A|9:CG (ARG)         
            78.12                B|9:CG (ARG)         
            76.20                A|9:CD (ARG)         
            76.20                B|9:CD (ARG)         
            75.20                A|120:OD2 (ASP)      
            75.20                B|120:OD2 (ASP)      
            74.48                A|230:NZ (LYS)       
            74.48                B|230:NZ (LYS)       
            73.85                A|35:NE2 (GLN)       
            73.85                B|35:NE2 (GLN)       
            72.56                B|120:OD1 (ASP)      
            72.56                A|120:OD1 (ASP)      
            70.68                B|230:CG (LYS)       
            70.68                A|230:CG (LYS)       
            68.86                A|23:CE1 (TYR)       
            68.86                B|23:CE1 (TYR)       
            66.21                B|234:CE (LYS)       
            66.21                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.443
        11.0     A|186:O(HIS)        
         8.7     A|186:C(HIS)        
         7.9     A|86:CA(ASP)        
         7.6     A|10:C(PRO)         
         7.5     A|87:C(PRO)         
         7.5     A|187:CD(PRO)       
         7.2     A|186:CA(HIS)       
         7.0     A|187:N(PRO)        
         7.0     B|155:C(TRP)        
         6.8     B|215:CB(LEU)       
         6.6     A|187:CA(PRO)       
         6.4     A|86:N(ASP)         
         6.4     A|109:CA(LEU)       
         6.4     B|10:C(PRO)         
         6.2     A|86:O(ASP)         
         6.0     B|222:O(PHE)        
         6.0     A|185:C(THR)        
         5.9     A|87:CA(PRO)        
         5.9     B|215:CA(LEU)       
         5.8     A|85:C(ASN)         
         5.7     A|10:CA(PRO)        
         5.7     B|10:CA(PRO)        
         5.7     B|186:CA(HIS)       
         5.6     A|217:O(GLU)        
         5.4     A|187:C(PRO)        
         5.3     B|187:CA(PRO)       
         5.2     A|93:O(LEU)         
         5.2     A|11:C(PRO)         
         5.1     B|86:CA(ASP)        
         5.1     B|109:CA(LEU)       
         5.0     A|11:CA(PRO)        
         5.0     A|185:O(THR)        
         4.9     A|247:CD2(LEU)      
         4.9     B|156:N(ASP)        
         4.8     A|215:CD2(LEU)      
         4.8     A|9:CA(ARG)         
         4.8     A|86:OD1(ASP)       
         4.8     B|104:CD1(LEU)      
         4.8     B|156:CA(ASP)       
         4.7     B|12:CA(LEU)        
         4.7     A|186:N(HIS)        
         4.6     A|58:CD1(LEU)       
         4.5     A|93:C(LEU)         
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.4     A|84:C(VAL)         
         4.4     B|86:N(ASP)         
         4.4     A|94:CB(GLU)        
         4.4     B|216:CA(PRO)       
         4.4     B|89:CA(GLU)        
         4.3     B|222:C(PHE)        
         4.3     B|11:CA(PRO)        
         4.3     A|207:CG2(ILE)      
         4.3     B|186:C(HIS)        
         4.3     B|85:CA(ASN)        
         4.3     B|122:CB(LYS)       
         4.2     B|104:CA(LEU)       
         4.2     A|89:CB(GLU)        
         4.2     B|20:CA(LEU)        
         4.2     A|87:CB(PRO)        
         4.2     B|223:CB(MET)       
         4.2     A|11:N(PRO)         
         4.2     B|155:CA(TRP)       
         4.1     B|122:N(LYS)        
         4.1     A|84:CA(VAL)        
         4.1     A|89:O(GLU)         
         4.1     B|90:C(PRO)         
         4.1     B|90:CD(PRO)        
         4.1     B|114:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|86:C(ASP)         
         4.1     B|101:CA(PRO)       
         4.1     A|111:CA(LEU)       
         4.1     A|152:O(PRO)        
         4.0     B|218:N(GLU)        
         4.0     B|11:C(PRO)         
         4.0     A|9:O(ARG)          
         4.0     A|101:CA(PRO)       
         4.0     B|152:O(PRO)        
         4.0     B|9:O(ARG)          
         3.9     B|46:O(TYR)         
         3.9     A|81:CA(PHE)        
         3.9     B|9:CA(ARG)         
         3.9     B|84:C(VAL)         
         3.9     A|46:O(TYR)         
         3.9     B|87:CA(PRO)        
         3.8     B|187:N(PRO)        
         3.8     A|289:CA(LEU)       
         3.8     B|178:CB(GLU)       
         3.8     A|58:CA(LEU)        
         3.8     B|219:CB(THR)       
         3.8     A|131:CA(ASN)       
         3.8     B|184:CG(ARG)       
         3.8     A|114:CA(LEU)       
         3.8     A|154:CB(THR)       
         3.8     A|131:C(ASN)        
         3.7     A|154:CA(THR)       
         3.7     B|122:CA(LYS)       
         3.7     B|289:CA(LEU)       
         3.7     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)
