 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0104       0.532      2672.96       0.567
     ANGL bond angles (degs)        6406       2.000        1.27       0.796      8114.47       1.267
     TORS split-harmonic tors       1049       0.000       23.31       1.490         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.31                  3187.04       3.038
     TRIG.onal planes (angs)         110       2.000      0.0086       0.430        40.65       0.370
     PLAN general plane (angs)       666       5.000      0.0160       0.799      2127.81       3.195
     BCORrelations (angs*2)         4718      20.000       1.567       0.267      6748.45       1.430
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5094       4.000                             31441.10
     CHIRAL (gelly semiharmon)       584       5.000                                 9.86
     SIM similarity restraint for NCS and/or TARGET                              10701.94
     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   135.23 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.274  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.672       1.506      -0.166       0.039      -4.259    A|187:CB=CG (PRO)
       1.588       1.524      -0.064       0.020      -3.194    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.230     121.700     -13.530       2.500      -5.412    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.894     121.700     -12.194       2.500      -4.877    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.507     111.000      12.493       2.700       4.627    B|222:N=CA=C (PHE)
      98.817     111.000      12.183       2.700       4.512    A|186:N=CA=C (HIS)
      99.312     111.000      11.688       2.700       4.329    B|218:N=CA=C (GLU)
      99.317     111.000      11.683       2.700       4.327    A|86:N=CA=C (ASP)
     136.919     127.000      -9.919       2.400      -4.133    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.118     111.600     -10.518       2.700      -3.896    B|185:CB=CA=C (THR)
     127.819     117.100     -10.719       2.800      -3.828    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     124.084     115.300      -8.784       2.300      -3.819    B|215:CA=CB=CG (LEU)
     131.139     121.700      -9.439       2.500      -3.776    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     131.020     121.700      -9.320       2.500      -3.728    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     121.613     110.500     -11.113       3.000      -3.704    B|104:CD1=CG=CD2 (LEU)
     130.897     121.700      -9.197       2.500      -3.679    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.826     121.700      -9.126       2.500      -3.650    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     101.155     111.000       9.845       2.700       3.646    B|155:N=CA=C (TRP)
     130.629     121.700      -8.929       2.500      -3.571    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     120.484     111.000      -9.484       2.700      -3.513    B|86:N=CA=C (ASP)
     101.564     111.000       9.436       2.700       3.495    A|93:N=CA=C (LEU)
     114.514     121.100       6.586       1.900       3.466    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.248     121.700      -8.548       2.500      -3.419    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.199     111.000      -9.199       2.700      -3.407    A|239:N=CA=C (ASN)
     120.948     112.100      -8.848       2.600      -3.403    A|87:N=CA=C (PRO)
     118.807     111.700      -7.107       2.100      -3.384    A|87:CB=CA=C (PRO)
     113.164     120.600       7.436       2.200       3.380    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     120.109     111.000      -9.109       2.700      -3.374    B|239:N=CA=C (ASN)
     119.962     111.000      -8.962       2.700      -3.319    B|186:N=CA=C (HIS)
     119.952     111.000      -8.952       2.700      -3.316    A|147:N=CA=C (LYS)
     120.646     113.400      -7.246       2.200      -3.294    B|178:CA=CB=CG (GLU)
     122.803     115.300      -7.503       2.300      -3.262    B|247:CA=CB=CG (LEU)
     116.461     110.600      -5.861       1.800      -3.256    A|9:N=CA=CB (ARG)
     121.200     113.100      -8.100       2.500      -3.240    B|88:N=CA=C (GLY)
     126.114     117.100      -9.014       2.800      -3.219    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     116.836     110.400      -6.436       2.000      -3.218    A|247:N=CA=CB (LEU)
     116.397     110.300      -6.097       1.900      -3.209    A|154:N=CA=CB (THR)
     119.618     111.000      -8.618       2.700      -3.192    B|122:N=CA=C (LYS)
     129.591     121.700      -7.891       2.500      -3.156    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     102.519     111.000       8.481       2.700       3.141    B|223:N=CA=C (MET)
     116.220     110.600      -5.620       1.800      -3.122    B|89:N=CA=CB (GLU)
     104.296     110.400       6.104       2.000       3.052    B|178:CB=CA=C (GLU)
     120.065     113.400      -6.665       2.200      -3.030    B|85:CA=CB=CG (ASN)
     129.264     121.700      -7.564       2.500      -3.026    B|229:C(PHE)=B|230:N(LYS)=B|230:CA(LYS)
     102.834     111.000       8.166       2.700       3.025    B|46:N=CA=C (TYR)
     119.156     111.000      -8.156       2.700      -3.021    B|292:N=CA=C (ARG)
     116.033     110.600      -5.433       1.800      -3.019    B|156:N=CA=CB (ASP)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.680      90.000      87.320      20.000       4.366    B|81:CA=CB=CG=CD1 (PHE)
       7.835      90.000      82.165      20.000       4.108    B|53:CA=CB=CG=CD1 (TRP)
       8.495      90.000      81.505      20.000       4.075    A|81:CA=CB=CG=CD1 (PHE)
       9.014      90.000      80.986      20.000       4.049    A|53:CA=CB=CG=CD1 (TRP)
    -120.080    -180.000     -59.920      15.000      -3.995    B|60:N=CA=CB=CG (MET)
     120.344     180.000      59.656      15.000       3.977    B|220:CA=CB=CG=SD (MET)
    -119.585     -60.000      59.585      15.000       3.972    A|60:N=CA=CB=CG (MET)
    -119.406     -60.000      59.406      15.000       3.960    B|31:N=CA=CB=CG (LEU)
    -120.867    -180.000     -59.133      15.000      -3.942    A|220:N=CA=CB=CG (MET)
    -121.468    -180.000     -58.532      15.000      -3.902    B|58:N=CA=CB=CG (LEU)
      12.172      90.000      77.828      20.000       3.891    A|139:CA=CB=CG=CD1 (TYR)
     117.939      60.000     -57.939      15.000      -3.863    A|289:CA=CB=CG=CD2 (LEU)
      12.752      90.000      77.248      20.000       3.862    B|139:CA=CB=CG=CD1 (TYR)
     117.855      60.000     -57.855      15.000      -3.857    A|122:CA=CB=CG=CD (LYS)
     117.815      60.000     -57.815      15.000      -3.854    B|289:CA=CB=CG=CD2 (LEU)
    -117.456     -60.000      57.456      15.000       3.830    B|208:N=CA=CB=CG (LEU)
    -122.581    -180.000     -57.419      15.000      -3.828    B|20:N=CA=CB=CG (LEU)
    -116.620     -60.000      56.620      15.000       3.775    B|247:CA=CB=CG=CD2 (LEU)
    -116.239     -60.000      56.239      15.000       3.749    A|93:CA=CB=CG=CD2 (LEU)
    -123.863    -180.000     -56.137      15.000      -3.742    B|287:N=CA=CB=SG (CYS)
     124.038     180.000      55.962      15.000       3.731    A|94:CA=CB=CG=CD (GLU)
    -124.859    -180.000     -55.141      15.000      -3.676    A|287:N=CA=CB=SG (CYS)
    -124.902    -180.000     -55.098      15.000      -3.673    A|31:N=CA=CB=CG (LEU)
     125.092     180.000      54.908      15.000       3.661    B|104:CA=CB=CG=CD2 (LEU)
    -126.312    -180.000     -53.688      15.000      -3.579    B|242:N=CA=CB=CG2 (THR)
     126.322     180.000      53.678      15.000       3.579    A|22:CB=CG=CD=CE (LYS)
    -127.102    -180.000     -52.898      15.000      -3.527    B|22:CG=CD=CE=NZ (LYS)
    -127.557    -180.000     -52.443      15.000      -3.496    A|58:N=CA=CB=CG (LEU)
    -127.874    -180.000     -52.126      15.000      -3.475    A|106:CA=CB=CG=CD (LYS)
     127.930     180.000      52.070      15.000       3.471    A|16:CG=CD=CE=NZ (LYS)
    -128.054    -180.000     -51.946      15.000      -3.463    A|275:CA=CB=CG=CD (ARG)
     128.127     180.000      51.873      15.000       3.458    A|204:CA=CB=CG1=CD1 (ILE)
    -128.260    -180.000     -51.740      15.000      -3.449    B|275:CA=CB=CG=CD (ARG)
    -128.596    -180.000     -51.404      15.000      -3.427    A|122:N=CA=CB=CG (LYS)
       8.730      60.000      51.270      15.000       3.418    B|215:N=CA=CB=CG (LEU)
    -110.774     -60.000      50.774      15.000       3.385    A|206:CB=CG=CD=CE (LYS)
     129.285     180.000      50.715      15.000       3.381    A|111:CA=CB=CG=CD2 (LEU)
     110.479      60.000     -50.479      15.000      -3.365    B|154:N=CA=CB=CG2 (THR)
    -110.453     -60.000      50.453      15.000       3.364    B|206:CB=CG=CD=CE (LYS)
     129.838     180.000      50.162      15.000       3.344    B|111:CA=CB=CG=CD2 (LEU)
    -130.115    -180.000     -49.885      15.000      -3.326    A|289:N=CA=CB=CG (LEU)
    -130.246    -180.000     -49.754      15.000      -3.317    B|289:N=CA=CB=CG (LEU)
    -130.355    -180.000     -49.645      15.000      -3.310    B|9:N=CA=CB=CG (ARG)
     131.563     180.000      48.437      15.000       3.229    B|223:CB=CG=SD=CE (MET)
     108.367      60.000     -48.367      15.000      -3.224    A|201:CG=CD=CE=NZ (LYS)
     108.076      60.000     -48.076      15.000      -3.205    B|201:CG=CD=CE=NZ (LYS)
    -132.127    -180.000     -47.873      15.000      -3.192    A|12:N=CA=CB=CG (LEU)
    -132.418    -180.000     -47.582      15.000      -3.172    A|186:N=CA=CB=CG (HIS)
    -132.773    -180.000     -47.227      15.000      -3.148    B|260:N=CA=CB=CG (MET)
     -13.029     -60.000     -46.971      15.000      -3.131    A|247:N=CA=CB=CG (LEU)
     133.432     180.000      46.568      15.000       3.105    B|204:CA=CB=CG1=CD1 (ILE)
     106.416      60.000     -46.416      15.000      -3.094    B|217:CA=CB=CG=CD (GLU)
    -105.717     -60.000      45.717      15.000       3.048    A|209:N=CA=CB=CG (GLU)
    -134.438    -180.000     -45.562      15.000      -3.037    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
       0.081       0.020       4.071    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
       2.424       3.270       0.846       0.200       4.229    A|185:C(THR)=A|186:O(HIS)
       3.076       3.870       0.794       0.200       3.968    B|215:CB(LEU)=B|216:CA(PRO)
       2.443       3.190       0.747       0.200       3.733    A|186:O(HIS)=A|187:CD(PRO)
       2.865       3.590       0.725       0.200       3.626    A|111:CA=CD1 (LEU)
       2.800       3.520       0.720       0.200       3.602    B|184:CG=NH1 (ARG)
       2.875       3.590       0.715       0.200       3.573    B|111:CA=CD1 (LEU)
       2.728       3.440       0.712       0.200       3.558    B|222:O(PHE)=B|223:CB(MET)
       2.577       3.270       0.693       0.200       3.464    A|86:O(ASP)=A|87:C(PRO)
       2.748       3.440       0.692       0.200       3.460    A|93:O(LEU)=A|94:CB(GLU)
       2.806       3.470       0.664       0.200       3.320    B|218:O(GLU)=B|219:CB(THR)
       3.199       3.860       0.661       0.200       3.306    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.886       3.540       0.654       0.200       3.271    B|122:CB=CE (LYS)
       3.228       3.880       0.652       0.200       3.262    A|58:CD1(LEU)=A|207:CG2(ILE)
       3.208       3.860       0.652       0.200       3.258    A|215:CD2(LEU)=A|220:CG(MET)
       2.947       3.590       0.643       0.200       3.217    B|31:CA=CD2 (LEU)
       2.628       3.270       0.642       0.200       3.211    A|216:C(PRO)=A|217:O(GLU)
       2.952       3.590       0.638       0.200       3.192    A|289:CA=CD1 (LEU)
       2.914       3.550       0.636       0.200       3.178    B|86:N(ASP)=B|87:CA(PRO)
       2.956       3.590       0.634       0.200       3.171    B|289:CA=CD1 (LEU)
       2.970       3.590       0.620       0.200       3.098    B|104:CA=CD1 (LEU)
       2.961       3.570       0.609       0.200       3.044    A|86:CA(ASP)=A|87:CD(PRO)
 

  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)
             4.63                A|7:C (THR)          
             4.57                A|156:N (ASP)        
             4.50                B|156:N (ASP)        
             4.49                A|21:O (ILE)         
             4.15                A|204:CD1 (ILE)      
             4.06                B|204:CD1 (ILE)      
             3.95                A|7:O (THR)          
             3.87                A|28:CG (LEU)        
             3.82                B|28:CG (LEU)        
             3.61                A|247:CB (LEU)       
             3.54                B|247:CB (LEU)       
             3.31                A|10:CD (PRO)        
             3.28                A|247:CD1 (LEU)      
             3.25                B|247:CD1 (LEU)      
             3.22                B|10:CD (PRO)        
             3.06                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)        
            96.32                A|35:CG (GLN)        
            96.32                B|35:CG (GLN)        
            95.62                A|28:CD1 (LEU)       
            95.62                B|28:CD1 (LEU)       
            94.02                B|154:CG2 (THR)      
            94.02                A|154:CG2 (THR)      
            93.47                B|31:CD2 (LEU)       
            93.47                A|31:CD2 (LEU)       
            90.00                A|260:CG (MET)       
            90.00                B|260:CG (MET)       
            88.76                A|104:CD1 (LEU)      
            88.76                B|104:CD1 (LEU)      
            87.81                B|177:OE1 (GLN)      
            87.81                A|177:OE1 (GLN)      
            86.82                B|260:CE (MET)       
            86.82                A|260:CE (MET)       
            86.15                B|22:CG (LYS)        
            86.15                A|22:CG (LYS)        
            85.88                A|230:CE (LYS)       
            85.88                B|230:CE (LYS)       
            85.77                A|104:CD2 (LEU)      
            85.77                B|104:CD2 (LEU)      
            85.75                B|177:NE2 (GLN)      
            85.75                A|177:NE2 (GLN)      
            84.30                B|154:OG1 (THR)      
            84.30                A|154:OG1 (THR)      
            83.77                B|234:CD (LYS)       
            83.77                A|234:CD (LYS)       
            83.27                B|26:OE2 (GLU)       
            83.27                A|26:OE2 (GLU)       
            83.09                A|234:CG (LYS)       
            83.09                B|234:CG (LYS)       
            82.42                B|230:CD (LYS)       
            82.42                A|230:CD (LYS)       
            82.14                B|28:CD2 (LEU)       
            82.14                A|28:CD2 (LEU)       
            81.50                B|31:CD1 (LEU)       
            81.50                A|31:CD1 (LEU)       
            80.87                A|35:OE1 (GLN)       
            80.87                B|35:OE1 (GLN)       
            80.13                B|116:OE1 (GLN)      
            80.13                A|116:OE1 (GLN)      
            79.61                B|247:CD2 (LEU)      
            79.61                A|247:CD2 (LEU)      
            79.41                A|26:OE1 (GLU)       
            79.41                B|26:OE1 (GLU)       
            78.78                A|116:NE2 (GLN)      
            78.78                B|116:NE2 (GLN)      
            77.79                B|9:CG (ARG)         
            77.79                A|9:CG (ARG)         
            76.90                A|9:CD (ARG)         
            76.90                B|9:CD (ARG)         
            74.96                B|120:OD2 (ASP)      
            74.96                A|120:OD2 (ASP)      
            74.51                A|230:NZ (LYS)       
            74.51                B|230:NZ (LYS)       
            73.81                A|35:NE2 (GLN)       
            73.81                B|35:NE2 (GLN)       
            71.51                B|230:CG (LYS)       
            71.51                A|230:CG (LYS)       
            71.32                A|120:OD1 (ASP)      
            71.32                B|120:OD1 (ASP)      
            69.12                B|23:CE1 (TYR)       
            69.12                A|23:CE1 (TYR)       
            66.36                A|234:CE (LYS)       
            66.36                B|234:CE (LYS)       
            64.38                B|98:OD1 (ASP)       
            64.38                A|98:OD1 (ASP)       
            61.54                A|98:OD2 (ASP)       
            61.54                B|98:OD2 (ASP)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.547
        12.3     A|186:O(HIS)        
        10.2     A|186:C(HIS)        
         8.5     A|187:CD(PRO)       
         8.1     A|187:N(PRO)        
         8.1     A|86:CA(ASP)        
         7.8     A|186:CA(HIS)       
         7.7     A|10:C(PRO)         
         7.3     B|215:CB(LEU)       
         7.1     A|187:CA(PRO)       
         7.1     A|217:O(GLU)        
         6.9     B|155:C(TRP)        
         6.9     A|185:C(THR)        
         6.6     A|86:N(ASP)         
         6.4     A|215:CD2(LEU)      
         6.3     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.2     A|87:C(PRO)         
         6.2     B|222:O(PHE)        
         6.1     A|10:CA(PRO)        
         6.0     A|87:CA(PRO)        
         6.0     A|247:CD2(LEU)      
         6.0     A|85:C(ASN)         
         5.9     A|86:O(ASP)         
         5.9     B|186:CA(HIS)       
         5.7     A|186:N(HIS)        
         5.6     A|87:CB(PRO)        
         5.5     B|10:CA(PRO)        
         5.4     A|187:C(PRO)        
         5.4     B|215:CA(LEU)       
         5.3     A|86:OD1(ASP)       
         5.3     A|93:O(LEU)         
         5.2     B|187:CA(PRO)       
         5.2     A|11:C(PRO)         
         5.2     A|9:CA(ARG)         
         5.2     A|11:CA(PRO)        
         5.2     A|185:O(THR)        
         5.0     B|109:CA(LEU)       
         4.8     B|186:C(HIS)        
         4.8     B|12:CA(LEU)        
         4.8     B|104:CD1(LEU)      
         4.8     B|156:N(ASP)        
         4.8     A|94:CB(GLU)        
         4.8     B|184:CG(ARG)       
         4.7     B|156:CA(ASP)       
         4.7     B|216:CA(PRO)       
         4.6     A|58:CD1(LEU)       
         4.6     B|89:CA(GLU)        
         4.6     B|86:CA(ASP)        
         4.6     B|86:N(ASP)         
         4.5     B|90:CD(PRO)        
         4.5     A|207:CG2(ILE)      
         4.5     B|85:CA(ASN)        
         4.5     A|84:C(VAL)         
         4.5     B|222:C(PHE)        
         4.4     A|93:C(LEU)         
         4.4     B|122:CB(LYS)       
         4.4     B|46:CA(TYR)        
         4.4     B|223:CB(MET)       
         4.4     A|46:CA(TYR)        
         4.4     B|87:CA(PRO)        
         4.3     A|9:O(ARG)          
         4.3     A|11:N(PRO)         
         4.3     A|89:CB(GLU)        
         4.2     B|11:CA(PRO)        
         4.2     B|155:CA(TRP)       
         4.1     B|101:CA(PRO)       
         4.1     A|84:CA(VAL)        
         4.1     A|90:CA(PRO)        
         4.1     B|84:C(VAL)         
         4.1     B|104:CA(LEU)       
         4.1     B|122:N(LYS)        
         4.1     B|111:CA(LEU)       
         4.1     A|101:CA(PRO)       
         4.1     A|111:CA(LEU)       
         4.1     B|9:CA(ARG)         
         4.1     A|90:C(PRO)         
         4.0     B|114:CA(LEU)       
         4.0     B|218:N(GLU)        
         4.0     B|187:N(PRO)        
         4.0     A|247:CA(LEU)       
         4.0     A|216:C(PRO)        
         4.0     B|20:CA(LEU)        
         4.0     A|220:SD(MET)       
         3.9     A|219:N(THR)        
         3.9     B|178:CB(GLU)       
         3.9     A|86:C(ASP)         
         3.9     B|90:C(PRO)         
         3.9     B|46:O(TYR)         
         3.9     A|90:CG(PRO)        
         3.9     A|216:CD(PRO)       
         3.9     B|11:C(PRO)         
         3.9     B|219:CB(THR)       
         3.9     A|152:O(PRO)        
         3.9     A|46:O(TYR)         
         3.8     A|81:CA(PHE)        
         3.8     B|152:O(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     B|90:CA(PRO)        
         3.7     B|187:CD(PRO)       
         3.7     A|131:CA(ASN)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
