 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0105       0.534      2692.67       0.571
     ANGL bond angles (degs)        6406       2.000        1.26       0.787      7943.47       1.240
     TORS split-harmonic tors       1049       0.000       23.33       1.491         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.33                  3188.25       3.039
     TRIG.onal planes (angs)         110       2.000      0.0088       0.442        43.06       0.391
     PLAN general plane (angs)       666       5.000      0.0160       0.800      2130.34       3.199
     BCORrelations (angs*2)         4718      20.000       1.564       0.267      6720.48       1.424
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5087       4.000                             31254.60
     CHIRAL (gelly semiharmon)       584       5.000                                 6.78
     SIM similarity restraint for NCS and/or TARGET                              10107.39
     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                           3.00 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   135.19 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0105         1.260  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.650       1.506      -0.144       0.039      -3.695    A|187:CB=CG (PRO)
       1.587       1.524      -0.063       0.020      -3.145    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.191     121.700     -13.491       2.500      -5.396    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.248     121.700     -11.548       2.500      -4.619    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.835     111.000      12.165       2.700       4.505    B|222:N=CA=C (PHE)
      99.223     111.000      11.777       2.700       4.362    A|86:N=CA=C (ASP)
      99.662     111.000      11.338       2.700       4.199    B|218:N=CA=C (GLU)
     100.002     111.000      10.998       2.700       4.073    A|186:N=CA=C (HIS)
     136.773     127.000      -9.773       2.400      -4.072    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.367     111.600     -10.767       2.700      -3.988    B|185:CB=CA=C (THR)
     131.596     121.700      -9.896       2.500      -3.959    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.109     121.700      -9.409       2.500      -3.763    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.946     121.700      -9.246       2.500      -3.699    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.922     121.700      -9.222       2.500      -3.689    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     127.419     117.100     -10.319       2.800      -3.685    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     123.721     115.300      -8.421       2.300      -3.661    B|215:CA=CB=CG (LEU)
     101.218     111.000       9.782       2.700       3.623    B|155:N=CA=C (TRP)
     121.366     110.500     -10.866       3.000      -3.622    B|104:CD1=CG=CD2 (LEU)
     130.740     121.700      -9.040       2.500      -3.616    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     120.545     111.000      -9.545       2.700      -3.535    B|86:N=CA=C (ASP)
     130.412     121.700      -8.712       2.500      -3.485    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     114.541     121.100       6.559       1.900       3.452    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     120.233     111.000      -9.233       2.700      -3.420    B|239:N=CA=C (ASN)
     120.105     111.000      -9.105       2.700      -3.372    A|239:N=CA=C (ASN)
     101.964     111.000       9.036       2.700       3.347    A|93:N=CA=C (LEU)
     119.972     111.000      -8.972       2.700      -3.323    A|147:N=CA=C (LYS)
     116.529     110.600      -5.929       1.800      -3.294    A|9:N=CA=CB (ARG)
     120.633     112.100      -8.533       2.600      -3.282    A|87:N=CA=C (PRO)
     126.236     117.100      -9.136       2.800      -3.263    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     113.451     120.600       7.149       2.200       3.250    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     116.870     110.400      -6.470       2.000      -3.235    B|247:N=CA=CB (LEU)
     102.322     111.000       8.678       2.700       3.214    B|223:N=CA=C (MET)
     116.391     110.300      -6.091       1.900      -3.206    A|154:N=CA=CB (THR)
     119.624     111.000      -8.624       2.700      -3.194    B|122:N=CA=C (LYS)
     120.333     113.400      -6.933       2.200      -3.151    B|178:CA=CB=CG (GLU)
     101.226     110.500       9.274       3.000       3.091    B|247:CD1=CG=CD2 (LEU)
     116.158     110.600      -5.558       1.800      -3.088    B|89:N=CA=CB (GLU)
     129.390     121.700      -7.690       2.500      -3.076    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     104.258     110.400       6.142       2.000       3.071    B|178:CB=CA=C (GLU)
     116.113     110.600      -5.513       1.800      -3.063    B|156:N=CA=CB (ASP)
     119.212     111.000      -8.212       2.700      -3.041    B|292:N=CA=C (ARG)
     102.814     111.000       8.186       2.700       3.032    B|46:N=CA=C (TYR)
     120.643     113.100      -7.543       2.500      -3.017    B|88:N=CA=C (GLY)
     116.432     110.400      -6.032       2.000      -3.016    B|89:CB=CA=C (GLU)
     119.132     111.000      -8.132       2.700      -3.012    B|147:N=CA=C (LYS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.487      90.000      87.513      20.000       4.376    B|81:CA=CB=CG=CD1 (PHE)
       8.142      90.000      81.858      20.000       4.093    B|53:CA=CB=CG=CD1 (TRP)
       8.273      90.000      81.727      20.000       4.086    A|81:CA=CB=CG=CD1 (PHE)
       9.422      90.000      80.578      20.000       4.029    A|53:CA=CB=CG=CD1 (TRP)
    -120.075    -180.000     -59.925      15.000      -3.995    B|60:N=CA=CB=CG (MET)
    -120.140    -180.000     -59.860      15.000      -3.991    B|58:N=CA=CB=CG (LEU)
    -120.202    -180.000     -59.798      15.000      -3.987    A|220:N=CA=CB=CG (MET)
    -119.339     -60.000      59.339      15.000       3.956    A|60:N=CA=CB=CG (MET)
     121.180     180.000      58.820      15.000       3.921    B|220:CA=CB=CG=SD (MET)
     118.811      60.000     -58.811      15.000      -3.921    B|289:CA=CB=CG=CD2 (LEU)
     118.505      60.000     -58.505      15.000      -3.900    A|289:CA=CB=CG=CD2 (LEU)
      12.073      90.000      77.927      20.000       3.896    A|139:CA=CB=CG=CD1 (TYR)
      12.889      90.000      77.111      20.000       3.856    B|139:CA=CB=CG=CD1 (TYR)
     122.245     180.000      57.755      15.000       3.850    A|22:CB=CG=CD=CE (LYS)
    -117.653     -60.000      57.653      15.000       3.844    A|93:CA=CB=CG=CD2 (LEU)
    -117.509     -60.000      57.509      15.000       3.834    B|208:N=CA=CB=CG (LEU)
    -123.098    -180.000     -56.902      15.000      -3.793    B|20:N=CA=CB=CG (LEU)
     123.151     180.000      56.849      15.000       3.790    A|94:CA=CB=CG=CD (GLU)
    -123.230    -180.000     -56.770      15.000      -3.785    A|31:N=CA=CB=CG (LEU)
     116.601      60.000     -56.601      15.000      -3.773    A|122:CA=CB=CG=CD (LYS)
    -123.810    -180.000     -56.190      15.000      -3.746    B|31:N=CA=CB=CG (LEU)
    -123.855    -180.000     -56.145      15.000      -3.743    B|287:N=CA=CB=SG (CYS)
    -125.325    -180.000     -54.675      15.000      -3.645    A|287:N=CA=CB=SG (CYS)
     125.705     180.000      54.295      15.000       3.620    B|104:CA=CB=CG=CD2 (LEU)
    -125.835    -180.000     -54.165      15.000      -3.611    A|58:N=CA=CB=CG (LEU)
    -125.959    -180.000     -54.041      15.000      -3.603    B|242:N=CA=CB=CG2 (THR)
    -127.129    -180.000     -52.871      15.000      -3.525    A|122:N=CA=CB=CG (LYS)
       7.451      60.000      52.549      15.000       3.503    B|215:N=CA=CB=CG (LEU)
     127.987     180.000      52.013      15.000       3.468    A|16:CG=CD=CE=NZ (LYS)
    -127.997    -180.000     -52.003      15.000      -3.467    A|275:CA=CB=CG=CD (ARG)
    -128.107    -180.000     -51.893      15.000      -3.460    B|275:CA=CB=CG=CD (ARG)
     128.261     180.000      51.739      15.000       3.449    A|204:CA=CB=CG1=CD1 (ILE)
    -128.338    -180.000     -51.662      15.000      -3.444    B|22:CG=CD=CE=NZ (LYS)
       8.561      60.000      51.439      15.000       3.429    B|247:N=CA=CB=CG (LEU)
    -111.142     -60.000      51.142      15.000       3.409    A|206:CB=CG=CD=CE (LYS)
     128.906     180.000      51.094      15.000       3.406    A|111:CA=CB=CG=CD2 (LEU)
    -129.036    -180.000     -50.964      15.000      -3.398    A|106:CA=CB=CG=CD (LYS)
       9.344      60.000      50.656      15.000       3.377    A|247:N=CA=CB=CG (LEU)
     129.504     180.000      50.496      15.000       3.366    B|111:CA=CB=CG=CD2 (LEU)
    -109.951     -60.000      49.951      15.000       3.330    B|206:CB=CG=CD=CE (LYS)
     109.760      60.000     -49.760      15.000      -3.317    A|201:CG=CD=CE=NZ (LYS)
    -130.510    -180.000     -49.490      15.000      -3.299    A|289:N=CA=CB=CG (LEU)
     109.357      60.000     -49.357      15.000      -3.290    B|154:N=CA=CB=CG2 (THR)
     130.677     180.000      49.323      15.000       3.288    B|223:CB=CG=SD=CE (MET)
    -130.891    -180.000     -49.109      15.000      -3.274    B|289:N=CA=CB=CG (LEU)
    -130.972    -180.000     -49.028      15.000      -3.269    B|9:N=CA=CB=CG (ARG)
     108.716      60.000     -48.716      15.000      -3.248    B|201:CG=CD=CE=NZ (LYS)
    -131.776    -180.000     -48.224      15.000      -3.215    A|186:N=CA=CB=CG (HIS)
    -132.045    -180.000     -47.955      15.000      -3.197    A|12:N=CA=CB=CG (LEU)
    -132.671    -180.000     -47.329      15.000      -3.155    B|260:N=CA=CB=CG (MET)
    -105.922     -60.000      45.922      15.000       3.061    A|209:N=CA=CB=CG (GLU)
    -134.179    -180.000     -45.821      15.000      -3.055    B|94:N=CA=CB=CG (GLU)
    -134.257    -180.000     -45.743      15.000      -3.050    A|7:N=CA=CB=CG2 (THR)
     105.470      60.000     -45.470      15.000      -3.031    B|217:CA=CB=CG=CD (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.078       0.020       3.894    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
       2.459       3.270       0.811       0.200       4.057    A|185:C(THR)=A|186:O(HIS)
       3.110       3.870       0.760       0.200       3.799    B|215:CB(LEU)=B|216:CA(PRO)
       2.451       3.190       0.739       0.200       3.697    A|186:O(HIS)=A|187:CD(PRO)
       2.873       3.590       0.717       0.200       3.583    A|111:CA=CD1 (LEU)
       2.878       3.590       0.712       0.200       3.560    B|111:CA=CD1 (LEU)
       2.739       3.440       0.701       0.200       3.506    B|222:O(PHE)=B|223:CB(MET)
       2.574       3.270       0.696       0.200       3.478    A|86:O(ASP)=A|87:C(PRO)
       2.749       3.440       0.691       0.200       3.453    A|93:O(LEU)=A|94:CB(GLU)
       2.838       3.520       0.682       0.200       3.408    B|184:CG=NH1 (ARG)
       2.811       3.470       0.659       0.200       3.293    B|218:O(GLU)=B|219:CB(THR)
       2.944       3.590       0.646       0.200       3.228    B|31:CA=CD2 (LEU)
       3.235       3.880       0.645       0.200       3.224    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.896       3.540       0.644       0.200       3.221    B|122:CB=CE (LYS)
       2.951       3.590       0.639       0.200       3.197    A|289:CA=CD1 (LEU)
       2.952       3.590       0.638       0.200       3.191    B|289:CA=CD1 (LEU)
       3.243       3.860       0.617       0.200       3.087    A|215:CD2(LEU)=A|220:CG(MET)
       2.975       3.590       0.615       0.200       3.076    B|104:CA=CD1 (LEU)
       2.657       3.270       0.613       0.200       3.065    A|216:C(PRO)=A|217:O(GLU)
       2.981       3.590       0.609       0.200       3.045    A|58:CA=CD1 (LEU)
       2.962       3.570       0.608       0.200       3.040    A|86:CA(ASP)=A|87:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            8 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)
             4.91                A|7:C (THR)          
             4.64                A|21:O (ILE)         
             4.63                A|7:O (THR)          
             4.63                A|156:N (ASP)        
             4.55                B|156:N (ASP)        
             3.50                B|247:CD2 (LEU)      
             3.47                A|247:CD2 (LEU)      
             3.15                A|21:CG2 (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)        
            96.38                B|35:CG (GLN)        
            96.38                A|35:CG (GLN)        
            94.60                A|28:CD1 (LEU)       
            94.60                B|28:CD1 (LEU)       
            93.99                A|154:CG2 (THR)      
            93.99                B|154:CG2 (THR)      
            93.45                A|31:CD2 (LEU)       
            93.45                B|31:CD2 (LEU)       
            90.00                B|260:CG (MET)       
            90.00                A|260:CG (MET)       
            88.79                B|104:CD1 (LEU)      
            88.79                A|104:CD1 (LEU)      
            87.86                B|177:OE1 (GLN)      
            87.86                A|177:OE1 (GLN)      
            86.68                B|260:CE (MET)       
            86.68                A|260:CE (MET)       
            86.12                B|22:CG (LYS)        
            86.12                A|22:CG (LYS)        
            85.82                B|177:NE2 (GLN)      
            85.82                A|177:NE2 (GLN)      
            85.70                B|104:CD2 (LEU)      
            85.70                A|104:CD2 (LEU)      
            85.65                B|230:CE (LYS)       
            85.65                A|230:CE (LYS)       
            84.66                B|154:OG1 (THR)      
            84.66                A|154:OG1 (THR)      
            83.20                B|26:OE2 (GLU)       
            83.20                A|26:OE2 (GLU)       
            82.56                B|28:CD2 (LEU)       
            82.56                A|28:CD2 (LEU)       
            82.55                B|234:CD (LYS)       
            82.55                A|234:CD (LYS)       
            82.53                A|234:CG (LYS)       
            82.53                B|234:CG (LYS)       
            82.11                A|230:CD (LYS)       
            82.11                B|230:CD (LYS)       
            81.99                A|31:CD1 (LEU)       
            81.99                B|31:CD1 (LEU)       
            80.32                A|116:NE2 (GLN)      
            80.32                B|116:NE2 (GLN)      
            79.62                A|26:OE1 (GLU)       
            79.62                B|26:OE1 (GLU)       
            79.47                A|35:OE1 (GLN)       
            79.47                B|35:OE1 (GLN)       
            78.63                B|116:OE1 (GLN)      
            78.63                A|116:OE1 (GLN)      
            78.43                A|9:CG (ARG)         
            78.43                B|9:CG (ARG)         
            76.83                A|9:CD (ARG)         
            76.83                B|9:CD (ARG)         
            74.76                B|230:NZ (LYS)       
            74.76                A|230:NZ (LYS)       
            74.59                A|120:OD2 (ASP)      
            74.59                B|120:OD2 (ASP)      
            73.82                A|35:NE2 (GLN)       
            73.82                B|35:NE2 (GLN)       
            71.59                A|120:OD1 (ASP)      
            71.59                B|120:OD1 (ASP)      
            71.14                A|230:CG (LYS)       
            71.14                B|230:CG (LYS)       
            68.97                B|23:CE1 (TYR)       
            68.97                A|23:CE1 (TYR)       
            66.38                A|234:CE (LYS)       
            66.38                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.532
        11.6     A|186:O(HIS)        
         9.6     A|186:C(HIS)        
         8.2     A|187:CD(PRO)       
         7.9     A|86:CA(ASP)        
         7.8     A|10:C(PRO)         
         7.8     A|187:N(PRO)        
         7.5     A|186:CA(HIS)       
         7.0     A|187:CA(PRO)       
         6.9     A|87:C(PRO)         
         6.9     B|215:CB(LEU)       
         6.9     B|155:C(TRP)        
         6.4     B|10:C(PRO)         
         6.4     A|109:CA(LEU)       
         6.3     A|86:N(ASP)         
         6.3     A|217:O(GLU)        
         6.3     A|185:C(THR)        
         6.1     B|222:O(PHE)        
         6.1     A|86:O(ASP)         
         6.0     A|87:CA(PRO)        
         6.0     B|186:CA(HIS)       
         5.9     A|10:CA(PRO)        
         5.8     B|215:CA(LEU)       
         5.8     B|10:CA(PRO)        
         5.7     A|215:CD2(LEU)      
         5.7     A|85:C(ASN)         
         5.6     A|187:C(PRO)        
         5.3     A|93:O(LEU)         
         5.2     A|11:C(PRO)         
         5.2     B|187:CA(PRO)       
         5.1     A|247:CD2(LEU)      
         5.1     A|185:O(THR)        
         5.1     A|11:CA(PRO)        
         5.1     B|86:CA(ASP)        
         5.1     A|186:N(HIS)        
         5.1     A|86:OD1(ASP)       
         5.0     A|9:CA(ARG)         
         5.0     B|109:CA(LEU)       
         4.8     B|12:CA(LEU)        
         4.8     B|104:CD1(LEU)      
         4.8     B|156:N(ASP)        
         4.7     B|156:CA(ASP)       
         4.7     A|87:CB(PRO)        
         4.7     A|58:CD1(LEU)       
         4.6     A|94:CB(GLU)        
         4.5     B|89:CA(GLU)        
         4.4     B|46:CA(TYR)        
         4.4     B|184:CG(ARG)       
         4.4     A|84:C(VAL)         
         4.4     A|207:CG2(ILE)      
         4.4     B|222:C(PHE)        
         4.4     A|46:CA(TYR)        
         4.4     B|85:CA(ASN)        
         4.4     A|93:C(LEU)         
         4.4     B|86:N(ASP)         
         4.3     B|122:CB(LYS)       
         4.3     A|11:N(PRO)         
         4.3     A|89:CB(GLU)        
         4.3     B|216:CA(PRO)       
         4.3     B|223:CB(MET)       
         4.2     B|90:CD(PRO)        
         4.2     B|104:CA(LEU)       
         4.2     B|20:CA(LEU)        
         4.1     B|155:CA(TRP)       
         4.1     B|122:N(LYS)        
         4.1     A|86:C(ASP)         
         4.1     B|90:C(PRO)         
         4.1     A|9:O(ARG)          
         4.1     B|186:C(HIS)        
         4.0     B|111:CA(LEU)       
         4.0     B|101:CA(PRO)       
         4.0     B|114:CA(LEU)       
         4.0     A|111:CA(LEU)       
         4.0     B|9:CA(ARG)         
         4.0     A|84:CA(VAL)        
         4.0     A|101:CA(PRO)       
         4.0     B|11:CA(PRO)        
         4.0     B|84:C(VAL)         
         4.0     B|9:O(ARG)          
         3.9     A|152:O(PRO)        
         3.9     B|218:N(GLU)        
         3.9     A|81:CA(PHE)        
         3.9     B|46:O(TYR)         
         3.9     B|152:O(PRO)        
         3.9     B|11:C(PRO)         
         3.9     B|87:CA(PRO)        
         3.9     B|219:CB(THR)       
         3.9     B|185:C(THR)        
         3.9     A|46:O(TYR)         
         3.8     B|178:CB(GLU)       
         3.8     A|89:O(GLU)         
         3.8     B|90:CA(PRO)        
         3.8     A|90:C(PRO)         
         3.7     A|114:CA(LEU)       
         3.7     A|154:CB(THR)       
         3.7     A|216:CD(PRO)       
         3.7     B|215:C(LEU)        
         3.7     A|131:CA(ASN)       
         3.7     A|131:C(ASN)        
         3.7     A|289:CA(LEU)       
         3.7     A|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)
