 
 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      2619.33       0.555
     ANGL bond angles (degs)        6406       2.000        1.23       0.769      7576.36       1.183
     TORS split-harmonic tors       1049       0.000       23.12       1.477         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.12                  3143.14       2.996
     TRIG.onal planes (angs)         110       2.000      0.0080       0.401        35.39       0.322
     PLAN general plane (angs)       666       5.000      0.0158       0.788      2068.42       3.106
     BCORrelations (angs*2)         4718      20.000       1.572       0.268      6787.39       1.439
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5091       4.000                             30834.18
     CHIRAL (gelly semiharmon)       584       5.000                                 9.80
     SIM similarity restraint for NCS and/or TARGET                               9582.50
     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                           2.96 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   135.25 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.231  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.639       1.506      -0.133       0.039      -3.422    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.248     121.700     -13.548       2.500      -5.419    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.093     111.000      11.907       2.700       4.410    A|86:N=CA=C (ASP)
      99.743     111.000      11.257       2.700       4.169    B|222:N=CA=C (PHE)
     131.840     121.700     -10.140       2.500      -4.056    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.068     111.000      10.932       2.700       4.049    B|218:N=CA=C (GLU)
     121.893     111.600     -10.293       2.700      -3.812    B|185:CB=CA=C (THR)
     130.992     121.700      -9.292       2.500      -3.717    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.918     121.700      -9.218       2.500      -3.687    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     121.517     110.500     -11.017       3.000      -3.672    B|104:CD1=CG=CD2 (LEU)
     130.853     121.700      -9.153       2.500      -3.661    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     120.748     111.000      -9.748       2.700      -3.611    B|86:N=CA=C (ASP)
     130.678     121.700      -8.978       2.500      -3.591    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     135.606     127.000      -8.606       2.400      -3.586    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     101.610     111.000       9.390       2.700       3.478    B|155:N=CA=C (TRP)
     123.249     115.300      -7.949       2.300      -3.456    B|215:CA=CB=CG (LEU)
     120.265     111.000      -9.265       2.700      -3.432    A|239:N=CA=C (ASN)
     130.277     121.700      -8.577       2.500      -3.431    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.978     112.100      -8.878       2.600      -3.415    A|87:N=CA=C (PRO)
     120.083     111.000      -9.083       2.700      -3.364    B|239:N=CA=C (ASN)
     119.883     111.000      -8.883       2.700      -3.290    B|122:N=CA=C (LYS)
     102.170     111.000       8.830       2.700       3.270    A|93:N=CA=C (LEU)
     118.553     111.700      -6.853       2.100      -3.264    A|87:CB=CA=C (PRO)
     126.144     117.100      -9.044       2.800      -3.230    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     116.429     110.300      -6.129       1.900      -3.226    A|154:N=CA=CB (THR)
     119.044     113.600      -5.444       1.700      -3.203    A|186:CA=CB=CG (HIS)
     129.656     121.700      -7.956       2.500      -3.183    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.582     111.000      -8.582       2.700      -3.178    A|147:N=CA=C (LYS)
     119.522     111.000      -8.522       2.700      -3.156    B|292:N=CA=C (ARG)
     119.321     111.000      -8.321       2.700      -3.082    A|292:N=CA=C (ARG)
     125.698     117.100      -8.598       2.800      -3.071    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     102.761     111.000       8.239       2.700       3.052    B|223:N=CA=C (MET)
     120.088     113.400      -6.688       2.200      -3.040    B|178:CA=CB=CG (GLU)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.175      90.000      86.825      20.000       4.341    B|81:CA=CB=CG=CD1 (PHE)
       8.595      90.000      81.405      20.000       4.070    B|53:CA=CB=CG=CD1 (TRP)
       8.615      90.000      81.385      20.000       4.069    A|81:CA=CB=CG=CD1 (PHE)
       9.512      90.000      80.488      20.000       4.024    A|53:CA=CB=CG=CD1 (TRP)
    -119.857     -60.000      59.857      15.000       3.990    B|60:N=CA=CB=CG (MET)
    -119.351     -60.000      59.351      15.000       3.957    A|60:N=CA=CB=CG (MET)
     121.455     180.000      58.545      15.000       3.903    A|289:CA=CB=CG=CD2 (LEU)
     121.679     180.000      58.321      15.000       3.888    B|289:CA=CB=CG=CD2 (LEU)
      12.644      90.000      77.356      20.000       3.868    A|139:CA=CB=CG=CD1 (TYR)
      13.175      90.000      76.825      20.000       3.841    B|139:CA=CB=CG=CD1 (TYR)
    -117.059     -60.000      57.059      15.000       3.804    B|208:N=CA=CB=CG (LEU)
    -123.206    -180.000     -56.794      15.000      -3.786    A|122:N=CA=CB=CG (LYS)
    -123.278    -180.000     -56.722      15.000      -3.781    B|31:N=CA=CB=CG (LEU)
    -123.465    -180.000     -56.535      15.000      -3.769    A|93:CA=CB=CG=CD2 (LEU)
     116.281      60.000     -56.281      15.000      -3.752    A|201:CG=CD=CE=NZ (LYS)
    -123.823    -180.000     -56.177      15.000      -3.745    A|31:N=CA=CB=CG (LEU)
    -116.037     -60.000      56.037      15.000       3.736    A|58:N=CA=CB=CG (LEU)
     124.046     180.000      55.954      15.000       3.730    B|220:CA=CB=CG=SD (MET)
     115.834      60.000     -55.834      15.000      -3.722    A|94:CA=CB=CG=CD (GLU)
    -124.429    -180.000     -55.571      15.000      -3.705    B|242:N=CA=CB=CG2 (THR)
    -124.527    -180.000     -55.473      15.000      -3.698    B|20:N=CA=CB=CG (LEU)
     124.792     180.000      55.208      15.000       3.681    B|223:CB=CG=SD=CE (MET)
    -115.141     -60.000      55.141      15.000       3.676    A|220:N=CA=CB=CG (MET)
    -124.860    -180.000     -55.140      15.000      -3.676    B|287:N=CA=CB=SG (CYS)
     114.729      60.000     -54.729      15.000      -3.649    B|201:CG=CD=CE=NZ (LYS)
    -125.282    -180.000     -54.718      15.000      -3.648    B|58:CA=CB=CG=CD2 (LEU)
    -125.754    -180.000     -54.246      15.000      -3.616    A|287:N=CA=CB=SG (CYS)
     113.745      60.000     -53.745      15.000      -3.583    A|22:CB=CG=CD=CE (LYS)
    -126.872    -180.000     -53.128      15.000      -3.542    B|275:CA=CB=CG=CD (ARG)
    -113.108     -60.000      53.108      15.000       3.541    B|58:N=CA=CB=CG (LEU)
    -126.996    -180.000     -53.004      15.000      -3.534    A|275:CA=CB=CG=CD (ARG)
       7.168      60.000      52.832      15.000       3.522    B|215:N=CA=CB=CG (LEU)
     127.914     180.000      52.086      15.000       3.472    B|104:CA=CB=CG=CD2 (LEU)
    -127.922    -180.000     -52.078      15.000      -3.472    B|94:N=CA=CB=CG (GLU)
     128.113     180.000      51.887      15.000       3.459    A|111:CA=CB=CG=CD2 (LEU)
     128.318     180.000      51.682      15.000       3.445    A|16:CG=CD=CE=NZ (LYS)
     111.501      60.000     -51.501      15.000      -3.433    A|122:CA=CB=CG=CD (LYS)
     128.624     180.000      51.376      15.000       3.425    B|111:CA=CB=CG=CD2 (LEU)
    -111.321     -60.000      51.321      15.000       3.421    A|206:CB=CG=CD=CE (LYS)
    -128.909    -180.000     -51.091      15.000      -3.406    B|9:N=CA=CB=CG (ARG)
    -110.374     -60.000      50.374      15.000       3.358    B|206:CB=CG=CD=CE (LYS)
    -131.622    -180.000     -48.378      15.000      -3.225    A|12:N=CA=CB=CG (LEU)
    -131.792    -180.000     -48.208      15.000      -3.214    A|186:N=CA=CB=CG (HIS)
    -132.169    -180.000     -47.831      15.000      -3.189    B|260:N=CA=CB=CG (MET)
    -132.788    -180.000     -47.212      15.000      -3.147    A|106:CA=CB=CG=CD (LYS)
    -132.830    -180.000     -47.170      15.000      -3.145    A|289:N=CA=CB=CG (LEU)
    -133.037    -180.000     -46.963      15.000      -3.131    B|289:N=CA=CB=CG (LEU)
      13.073      60.000      46.927      15.000       3.128    B|247:N=CA=CB=CG (LEU)
     -13.188     -60.000     -46.812      15.000      -3.121    B|72:N=CA=CB=CG (ARG)
    -106.620     -60.000      46.620      15.000       3.108    A|209:N=CA=CB=CG (GLU)
    -106.391     -60.000      46.391      15.000       3.093    B|209:N=CA=CB=CG (GLU)
    -134.474    -180.000     -45.526      15.000      -3.035    A|182:CA=CB=CG=CD2 (LEU)
     105.367      60.000     -45.367      15.000      -3.024    B|154:N=CA=CB=CG2 (THR)
    -105.330     -60.000      45.330      15.000       3.022    A|122:CB=CG=CD=CE (LYS)
      14.845      60.000      45.155      15.000       3.010    A|247:N=CA=CB=CG (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.070       0.020       3.491    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.062       0.020       3.122    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       3.743    B|215:CB(LEU)=B|216:CA(PRO)
       2.878       3.590       0.712       0.200       3.559    A|111:CA=CD1 (LEU)
       2.753       3.460       0.707       0.200       3.537    B|24:O(PHE)=B|28:CD2(LEU)
       2.884       3.590       0.706       0.200       3.532    B|111:CA=CD1 (LEU)
       2.591       3.270       0.679       0.200       3.395    A|185:C(THR)=A|186:O(HIS)
       2.911       3.590       0.679       0.200       3.393    A|58:CA=CD1 (LEU)
       2.593       3.270       0.677       0.200       3.383    A|86:O(ASP)=A|87:C(PRO)
       2.521       3.190       0.669       0.200       3.343    A|186:O(HIS)=A|187:CD(PRO)
       2.772       3.440       0.668       0.200       3.338    A|93:O(LEU)=A|94:CB(GLU)
       2.926       3.590       0.664       0.200       3.320    B|31:CA=CD2 (LEU)
       2.934       3.590       0.656       0.200       3.281    A|289:CA=CD1 (LEU)
       2.788       3.440       0.652       0.200       3.258    B|222:O(PHE)=B|223:CB(MET)
       2.940       3.590       0.650       0.200       3.249    B|289:CA=CD1 (LEU)
       2.836       3.470       0.634       0.200       3.168    B|218:O(GLU)=B|219:CB(THR)
       2.914       3.540       0.626       0.200       3.129    B|122:CB=CE (LYS)
       2.948       3.570       0.622       0.200       3.110    A|86:CA(ASP)=A|87:CD(PRO)
       2.971       3.590       0.619       0.200       3.096    B|104:CA=CD1 (LEU)
       2.824       3.440       0.616       0.200       3.079    A|217:O(GLU)=A|218:CB(GLU)
       2.839       3.440       0.601       0.200       3.003    A|89:O(GLU)=A|90:CD(PRO) symm: 1555=2675
 

  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)
             4.95                A|7:O (THR)          
             4.78                A|156:N (ASP)        
             4.68                B|156:N (ASP)        
             4.44                A|21:O (ILE)         
             4.36                A|7:C (THR)          
             3.85                A|204:CD1 (ILE)      
             3.83                B|204:CD1 (ILE)      
             3.65                A|21:CG2 (ILE)       
             3.57                A|21:CA (ILE)        
             3.32                A|21:CG1 (ILE)       
             3.05                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)        
            95.78                A|35:CG (GLN)        
            95.78                B|35:CG (GLN)        
            93.79                B|154:CG2 (THR)      
            93.79                A|154:CG2 (THR)      
            91.80                B|31:CD2 (LEU)       
            91.80                A|31:CD2 (LEU)       
            89.61                A|260:CG (MET)       
            89.61                B|260:CG (MET)       
            88.97                A|104:CD1 (LEU)      
            88.97                B|104:CD1 (LEU)      
            88.44                B|28:CD1 (LEU)       
            88.44                A|28:CD1 (LEU)       
            87.97                B|177:OE1 (GLN)      
            87.97                A|177:OE1 (GLN)      
            87.69                A|154:OG1 (THR)      
            87.69                B|154:OG1 (THR)      
            86.50                B|22:CG (LYS)        
            86.50                A|22:CG (LYS)        
            86.50                B|260:CE (MET)       
            86.50                A|260:CE (MET)       
            86.05                A|177:NE2 (GLN)      
            86.05                B|177:NE2 (GLN)      
            84.72                A|230:CE (LYS)       
            84.72                B|230:CE (LYS)       
            84.57                A|104:CD2 (LEU)      
            84.57                B|104:CD2 (LEU)      
            83.96                B|26:OE2 (GLU)       
            83.96                A|26:OE2 (GLU)       
            82.97                B|28:CD2 (LEU)       
            82.97                A|28:CD2 (LEU)       
            82.16                A|230:CD (LYS)       
            82.16                B|230:CD (LYS)       
            81.83                A|116:NE2 (GLN)      
            81.83                B|116:NE2 (GLN)      
            81.80                B|31:CD1 (LEU)       
            81.80                A|31:CD1 (LEU)       
            79.97                A|26:OE1 (GLU)       
            79.97                B|26:OE1 (GLU)       
            79.87                B|234:CG (LYS)       
            79.87                A|234:CG (LYS)       
            78.78                A|116:OE1 (GLN)      
            78.78                B|116:OE1 (GLN)      
            77.97                B|35:OE1 (GLN)       
            77.97                A|35:OE1 (GLN)       
            77.70                A|9:CG (ARG)         
            77.70                B|9:CG (ARG)         
            77.06                A|120:OD2 (ASP)      
            77.06                B|120:OD2 (ASP)      
            75.71                A|9:CD (ARG)         
            75.71                B|9:CD (ARG)         
            73.97                A|230:NZ (LYS)       
            73.97                B|230:NZ (LYS)       
            73.81                B|35:NE2 (GLN)       
            73.81                A|35:NE2 (GLN)       
            73.09                A|120:OD1 (ASP)      
            73.09                B|120:OD1 (ASP)      
            70.82                A|234:CD (LYS)       
            70.82                B|234:CD (LYS)       
            68.71                B|230:CG (LYS)       
            68.71                A|230:CG (LYS)       
            68.49                B|23:CE1 (TYR)       
            68.49                A|23:CE1 (TYR)       
            67.96                B|234:CE (LYS)       
            67.96                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.425
         8.9     A|186:O(HIS)        
         7.8     A|86:CA(ASP)        
         7.4     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         7.0     A|186:C(HIS)        
         6.7     A|186:CA(HIS)       
         6.6     B|10:C(PRO)         
         6.4     B|215:CB(LEU)       
         6.4     A|109:CA(LEU)       
         6.4     A|187:CA(PRO)       
         6.3     A|87:C(PRO)         
         6.2     A|187:CD(PRO)       
         6.2     A|86:O(ASP)         
         6.1     A|86:N(ASP)         
         6.0     A|10:CA(PRO)        
         6.0     A|187:N(PRO)        
         5.9     B|215:CA(LEU)       
         5.6     B|187:CA(PRO)       
         5.5     A|85:C(ASN)         
         5.5     B|222:O(PHE)        
         5.5     B|10:CA(PRO)        
         5.4     B|186:CA(HIS)       
         5.2     B|86:CA(ASP)        
         5.2     B|109:CA(LEU)       
         5.1     A|93:O(LEU)         
         5.0     A|187:C(PRO)        
         5.0     A|11:C(PRO)         
         4.9     A|87:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.9     A|11:CA(PRO)        
         4.8     A|185:C(THR)        
         4.8     B|156:CA(ASP)       
         4.7     B|104:CD1(LEU)      
         4.6     A|89:O(GLU)         
         4.6     A|93:C(LEU)         
         4.5     A|90:CD(PRO)        
         4.5     B|46:CA(TYR)        
         4.5     B|12:CA(LEU)        
         4.5     B|86:N(ASP)         
         4.5     A|46:CA(TYR)        
         4.5     A|217:O(GLU)        
         4.5     A|84:C(VAL)         
         4.4     B|11:CA(PRO)        
         4.3     A|9:CA(ARG)         
         4.3     B|11:C(PRO)         
         4.3     B|104:CA(LEU)       
         4.3     A|185:O(THR)        
         4.3     A|89:CB(GLU)        
         4.3     B|89:CA(GLU)        
         4.3     B|216:CA(PRO)       
         4.3     B|28:CD2(LEU)       
         4.2     B|20:CA(LEU)        
         4.2     B|122:N(LYS)        
         4.2     A|152:O(PRO)        
         4.2     B|186:C(HIS)        
         4.1     A|86:C(ASP)         
         4.1     B|152:O(PRO)        
         4.1     B|155:CA(TRP)       
         4.1     A|94:CB(GLU)        
         4.1     B|222:C(PHE)        
         4.1     B|111:CA(LEU)       
         4.1     A|58:CA(LEU)        
         4.1     B|85:CA(ASN)        
         4.1     B|9:O(ARG)          
         4.1     A|58:CD1(LEU)       
         4.1     A|84:CA(VAL)        
         4.0     A|111:CA(LEU)       
         4.0     B|114:CA(LEU)       
         4.0     B|122:CB(LYS)       
         4.0     B|101:CA(PRO)       
         4.0     A|89:CA(GLU)        
         4.0     B|46:O(TYR)         
         4.0     A|215:CD2(LEU)      
         4.0     A|86:OD1(ASP)       
         4.0     A|101:CA(PRO)       
         4.0     B|87:CA(PRO)        
         4.0     B|24:O(PHE)         
         3.9     A|81:CA(PHE)        
         3.9     A|11:N(PRO)         
         3.9     A|9:O(ARG)          
         3.9     A|46:O(TYR)         
         3.9     A|207:CG2(ILE)      
         3.9     B|218:N(GLU)        
         3.9     A|289:CA(LEU)       
         3.8     B|86:C(ASP)         
         3.8     B|84:C(VAL)         
         3.8     B|90:CD(PRO)        
         3.8     A|131:CA(ASN)       
         3.8     B|223:CB(MET)       
         3.8     A|99:CA(THR)        
         3.8     B|187:N(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     A|131:C(ASN)        
         3.8     B|289:CA(LEU)       
         3.8     A|154:CA(THR)       
         3.7     A|186:N(HIS)        
         3.7     A|154:CB(THR)       
         3.7     B|219:CB(THR)       
         3.7     B|90:C(PRO)         
         3.7     B|215:C(LEU)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
