 
 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       0.531      2664.10       0.565
     ANGL bond angles (degs)        6406       2.000        1.27       0.791      8020.07       1.252
     TORS split-harmonic tors       1049       0.000       23.34       1.491         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.34                  3190.24       3.041
     TRIG.onal planes (angs)         110       2.000      0.0087       0.435        41.56       0.378
     PLAN general plane (angs)       666       5.000      0.0160       0.801      2136.28       3.208
     BCORrelations (angs*2)         4718      20.000       1.569       0.268      6759.51       1.433
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5087       4.000                             31364.36
     CHIRAL (gelly semiharmon)       584       5.000                                 9.64
     SIM similarity restraint for NCS and/or TARGET                              10485.63
     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   135.19 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0104         1.266  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.671       1.506      -0.165       0.039      -4.233    A|187:CB=CG (PRO)
       1.588       1.524      -0.064       0.020      -3.201    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.190     121.700     -13.490       2.500      -5.396    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     133.906     121.700     -12.206       2.500      -4.882    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.606     111.000      12.394       2.700       4.590    B|222:N=CA=C (PHE)
      99.133     111.000      11.867       2.700       4.395    A|186:N=CA=C (HIS)
      99.480     111.000      11.520       2.700       4.267    B|218:N=CA=C (GLU)
      99.530     111.000      11.470       2.700       4.248    A|86:N=CA=C (ASP)
     136.831     127.000      -9.831       2.400      -4.096    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     131.592     121.700      -9.892       2.500      -3.957    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     122.001     111.600     -10.401       2.700      -3.852    B|185:CB=CA=C (THR)
     131.138     121.700      -9.438       2.500      -3.775    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.588     117.100     -10.488       2.800      -3.746    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.659     110.500     -11.159       3.000      -3.720    B|104:CD1=CG=CD2 (LEU)
     130.917     121.700      -9.217       2.500      -3.687    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.890     121.700      -9.190       2.500      -3.676    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.131     111.000       9.869       2.700       3.655    B|155:N=CA=C (TRP)
     123.650     115.300      -8.350       2.300      -3.630    B|215:CA=CB=CG (LEU)
     117.628     110.400      -7.228       2.000      -3.614    A|247:N=CA=CB (LEU)
     130.717     121.700      -9.017       2.500      -3.607    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     114.454     121.100       6.646       1.900       3.498    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     100.105     110.500      10.395       3.000       3.465    B|247:CD1=CG=CD2 (LEU)
     101.672     111.000       9.328       2.700       3.455    A|93:N=CA=C (LEU)
     130.266     121.700      -8.566       2.500      -3.426    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.227     111.000      -9.227       2.700      -3.417    B|86:N=CA=C (ASP)
     120.182     111.000      -9.182       2.700      -3.401    A|239:N=CA=C (ASN)
     120.903     112.100      -8.803       2.600      -3.386    A|87:N=CA=C (PRO)
     120.103     111.000      -9.103       2.700      -3.371    B|239:N=CA=C (ASN)
     113.254     120.600       7.346       2.200       3.339    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     118.711     111.700      -7.011       2.100      -3.339    A|87:CB=CA=C (PRO)
     116.598     110.600      -5.998       1.800      -3.332    A|9:N=CA=CB (ARG)
     121.396     113.100      -8.296       2.500      -3.318    B|88:N=CA=C (GLY)
     126.346     117.100      -9.246       2.800      -3.302    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     119.885     111.000      -8.885       2.700      -3.291    A|147:N=CA=C (LYS)
     120.615     113.400      -7.215       2.200      -3.280    B|178:CA=CB=CG (GLU)
     122.806     115.300      -7.506       2.300      -3.263    B|247:CA=CB=CG (LEU)
     116.423     110.300      -6.123       1.900      -3.223    A|154:N=CA=CB (THR)
     102.447     111.000       8.553       2.700       3.168    B|223:N=CA=C (MET)
     119.547     111.000      -8.547       2.700      -3.166    B|122:N=CA=C (LYS)
     129.508     121.700      -7.808       2.500      -3.123    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     120.145     113.400      -6.745       2.200      -3.066    B|85:CA=CB=CG (ASN)
     116.079     110.600      -5.479       1.800      -3.044    B|156:N=CA=CB (ASP)
     119.205     111.000      -8.205       2.700      -3.039    B|292:N=CA=C (ARG)
     104.347     110.400       6.053       2.000       3.026    B|178:CB=CA=C (GLU)
     102.869     111.000       8.131       2.700       3.011    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.582      90.000      87.418      20.000       4.371    B|81:CA=CB=CG=CD1 (PHE)
       7.936      90.000      82.064      20.000       4.103    B|53:CA=CB=CG=CD1 (TRP)
       8.404      90.000      81.596      20.000       4.080    A|81:CA=CB=CG=CD1 (PHE)
       9.240      90.000      80.760      20.000       4.038    A|53:CA=CB=CG=CD1 (TRP)
    -120.013    -180.000     -59.987      15.000      -3.999    B|60:N=CA=CB=CG (MET)
    -119.511     -60.000      59.511      15.000       3.967    A|60:N=CA=CB=CG (MET)
     120.626     180.000      59.374      15.000       3.958    B|220:CA=CB=CG=SD (MET)
    -120.704    -180.000     -59.296      15.000      -3.953    A|220:N=CA=CB=CG (MET)
    -120.984    -180.000     -59.016      15.000      -3.934    B|31:N=CA=CB=CG (LEU)
    -121.034    -180.000     -58.966      15.000      -3.931    B|58:N=CA=CB=CG (LEU)
      12.051      90.000      77.949      20.000       3.897    A|139:CA=CB=CG=CD1 (TYR)
     118.235      60.000     -58.235      15.000      -3.882    A|289:CA=CB=CG=CD2 (LEU)
     118.207      60.000     -58.207      15.000      -3.880    B|289:CA=CB=CG=CD2 (LEU)
      12.663      90.000      77.337      20.000       3.867    B|139:CA=CB=CG=CD1 (TYR)
    -117.433     -60.000      57.433      15.000       3.829    B|208:N=CA=CB=CG (LEU)
     117.403      60.000     -57.403      15.000      -3.827    A|122:CA=CB=CG=CD (LYS)
    -122.788    -180.000     -57.212      15.000      -3.814    B|20:N=CA=CB=CG (LEU)
    -116.839     -60.000      56.839      15.000       3.789    A|93:CA=CB=CG=CD2 (LEU)
     123.784     180.000      56.216      15.000       3.748    A|94:CA=CB=CG=CD (GLU)
    -123.888    -180.000     -56.112      15.000      -3.741    B|287:N=CA=CB=SG (CYS)
     124.366     180.000      55.634      15.000       3.709    A|22:CB=CG=CD=CE (LYS)
    -124.517    -180.000     -55.483      15.000      -3.699    A|31:N=CA=CB=CG (LEU)
      -4.680     -60.000     -55.320      15.000      -3.688    A|247:N=CA=CB=CG (LEU)
    -125.035    -180.000     -54.965      15.000      -3.664    A|287:N=CA=CB=SG (CYS)
     125.452     180.000      54.548      15.000       3.637    B|104:CA=CB=CG=CD2 (LEU)
    -126.164    -180.000     -53.836      15.000      -3.589    B|242:N=CA=CB=CG2 (THR)
    -127.005    -180.000     -52.995      15.000      -3.533    A|58:N=CA=CB=CG (LEU)
    -127.065    -180.000     -52.935      15.000      -3.529    B|22:CG=CD=CE=NZ (LYS)
    -127.902    -180.000     -52.098      15.000      -3.473    A|122:N=CA=CB=CG (LYS)
     127.964     180.000      52.036      15.000       3.469    A|16:CG=CD=CE=NZ (LYS)
    -128.027    -180.000     -51.973      15.000      -3.465    A|275:CA=CB=CG=CD (ARG)
    -128.260    -180.000     -51.740      15.000      -3.449    B|275:CA=CB=CG=CD (ARG)
    -128.279    -180.000     -51.721      15.000      -3.448    A|106:CA=CB=CG=CD (LYS)
     128.423     180.000      51.577      15.000       3.438    A|204:CA=CB=CG1=CD1 (ILE)
       8.676      60.000      51.324      15.000       3.422    B|215:N=CA=CB=CG (LEU)
    -110.913     -60.000      50.913      15.000       3.394    A|206:CB=CG=CD=CE (LYS)
    -110.800     -60.000      50.800      15.000       3.387    B|247:CA=CB=CG=CD2 (LEU)
     129.202     180.000      50.798      15.000       3.387    A|111:CA=CB=CG=CD2 (LEU)
    -110.312     -60.000      50.312      15.000       3.354    B|206:CB=CG=CD=CE (LYS)
     129.782     180.000      50.218      15.000       3.348    B|111:CA=CB=CG=CD2 (LEU)
     109.975      60.000     -49.975      15.000      -3.332    B|154:N=CA=CB=CG2 (THR)
    -130.309    -180.000     -49.691      15.000      -3.313    A|289:N=CA=CB=CG (LEU)
    -130.437    -180.000     -49.563      15.000      -3.304    B|289:N=CA=CB=CG (LEU)
    -130.621    -180.000     -49.379      15.000      -3.292    B|9:N=CA=CB=CG (ARG)
     108.801      60.000     -48.801      15.000      -3.253    A|201:CG=CD=CE=NZ (LYS)
     131.254     180.000      48.746      15.000       3.250    B|223:CB=CG=SD=CE (MET)
     108.375      60.000     -48.375      15.000      -3.225    B|201:CG=CD=CE=NZ (LYS)
    -132.148    -180.000     -47.852      15.000      -3.190    A|12:N=CA=CB=CG (LEU)
    -132.320    -180.000     -47.680      15.000      -3.179    A|186:N=CA=CB=CG (HIS)
    -132.745    -180.000     -47.255      15.000      -3.150    B|260:N=CA=CB=CG (MET)
     106.216      60.000     -46.216      15.000      -3.081    B|217:CA=CB=CG=CD (GLU)
     133.832     180.000      46.168      15.000       3.078    B|204:CA=CB=CG1=CD1 (ILE)
    -105.829     -60.000      45.829      15.000       3.055    A|209:N=CA=CB=CG (GLU)
    -134.347    -180.000     -45.653      15.000      -3.044    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
       0.080       0.020       4.011    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
       2.438       3.270       0.832       0.200       4.158    A|185:C(THR)=A|186:O(HIS)
       3.091       3.870       0.779       0.200       3.895    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)
       2.867       3.590       0.723       0.200       3.615    A|111:CA=CD1 (LEU)
       2.878       3.590       0.712       0.200       3.560    B|111:CA=CD1 (LEU)
       2.733       3.440       0.707       0.200       3.535    B|222:O(PHE)=B|223:CB(MET)
       2.813       3.520       0.707       0.200       3.535    B|184:CG=NH1 (ARG)
       2.747       3.440       0.693       0.200       3.465    A|93:O(LEU)=A|94:CB(GLU)
       2.578       3.270       0.692       0.200       3.459    A|86:O(ASP)=A|87:C(PRO)
       2.807       3.470       0.663       0.200       3.315    B|218:O(GLU)=B|219:CB(THR)
       3.228       3.880       0.652       0.200       3.261    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.891       3.540       0.649       0.200       3.243    B|122:CB=CE (LYS)
       2.947       3.590       0.643       0.200       3.217    B|31:CA=CD2 (LEU)
       3.219       3.860       0.641       0.200       3.207    A|215:CD2(LEU)=A|220:CG(MET)
       2.952       3.590       0.638       0.200       3.190    A|289:CA=CD1 (LEU)
       3.225       3.860       0.635       0.200       3.177    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.955       3.590       0.635       0.200       3.176    B|289:CA=CD1 (LEU)
       2.637       3.270       0.633       0.200       3.164    A|216:C(PRO)=A|217:O(GLU)
       2.931       3.550       0.619       0.200       3.097    B|86:N(ASP)=B|87:CA(PRO)
       2.971       3.590       0.619       0.200       3.095    B|104:CA=CD1 (LEU)
       2.957       3.570       0.613       0.200       3.063    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)
             4.67                A|7:C (THR)          
             4.56                A|156:N (ASP)        
             4.48                B|156:N (ASP)        
             4.46                A|21:O (ILE)         
             4.36                A|204:CD1 (ILE)      
             4.28                B|204:CD1 (ILE)      
             4.24                A|7:O (THR)          
             3.54                A|28:CG (LEU)        
             3.51                B|28:CG (LEU)        
             3.34                A|247:CB (LEU)       
             3.27                B|247:CB (LEU)       
             3.21                A|10:CD (PRO)        
             3.13                B|10:CD (PRO)        
             3.01                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)        
            96.40                B|35:CG (GLN)        
            96.40                A|35:CG (GLN)        
            95.32                A|28:CD1 (LEU)       
            95.32                B|28:CD1 (LEU)       
            94.02                A|154:CG2 (THR)      
            94.02                B|154:CG2 (THR)      
            93.67                B|31:CD2 (LEU)       
            93.67                A|31:CD2 (LEU)       
            90.03                B|260:CG (MET)       
            90.03                A|260:CG (MET)       
            88.77                A|104:CD1 (LEU)      
            88.77                B|104:CD1 (LEU)      
            87.87                A|177:OE1 (GLN)      
            87.87                B|177:OE1 (GLN)      
            86.73                B|260:CE (MET)       
            86.73                A|260:CE (MET)       
            86.18                B|22:CG (LYS)        
            86.18                A|22:CG (LYS)        
            86.12                A|230:CE (LYS)       
            86.12                B|230:CE (LYS)       
            85.73                A|177:NE2 (GLN)      
            85.73                B|177:NE2 (GLN)      
            85.72                B|104:CD2 (LEU)      
            85.72                A|104:CD2 (LEU)      
            84.45                A|154:OG1 (THR)      
            84.45                B|154:OG1 (THR)      
            83.35                A|26:OE2 (GLU)       
            83.35                B|26:OE2 (GLU)       
            83.32                B|234:CD (LYS)       
            83.32                A|234:CD (LYS)       
            82.68                B|234:CG (LYS)       
            82.68                A|234:CG (LYS)       
            82.38                A|28:CD2 (LEU)       
            82.38                B|28:CD2 (LEU)       
            82.26                B|230:CD (LYS)       
            82.26                A|230:CD (LYS)       
            81.73                B|31:CD1 (LEU)       
            81.73                A|31:CD1 (LEU)       
            80.23                B|35:OE1 (GLN)       
            80.23                A|35:OE1 (GLN)       
            79.44                B|26:OE1 (GLU)       
            79.44                A|26:OE1 (GLU)       
            79.25                A|116:OE1 (GLN)      
            79.25                B|116:OE1 (GLN)      
            79.22                A|116:NE2 (GLN)      
            79.22                B|116:NE2 (GLN)      
            78.00                B|9:CG (ARG)         
            78.00                A|9:CG (ARG)         
            76.92                A|9:CD (ARG)         
            76.92                B|9:CD (ARG)         
            74.77                A|230:NZ (LYS)       
            74.77                B|230:NZ (LYS)       
            74.63                A|120:OD2 (ASP)      
            74.63                B|120:OD2 (ASP)      
            73.80                A|35:NE2 (GLN)       
            73.80                B|35:NE2 (GLN)       
            73.19                B|247:CD2 (LEU)      
            73.19                A|247:CD2 (LEU)      
            71.43                A|120:OD1 (ASP)      
            71.43                B|120:OD1 (ASP)      
            71.31                A|230:CG (LYS)       
            71.31                B|230:CG (LYS)       
            69.10                A|23:CE1 (TYR)       
            69.10                B|23:CE1 (TYR)       
            66.06                A|234:CE (LYS)       
            66.06                B|234:CE (LYS)       
            62.31                A|98:OD1 (ASP)       
            62.31                B|98:OD1 (ASP)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.531
        12.1     A|186:O(HIS)        
        10.0     A|186:C(HIS)        
         8.4     A|187:CD(PRO)       
         8.1     A|86:CA(ASP)        
         8.0     A|187:N(PRO)        
         7.7     A|10:C(PRO)         
         7.7     A|186:CA(HIS)       
         7.2     B|215:CB(LEU)       
         7.1     A|187:CA(PRO)       
         7.0     B|155:C(TRP)        
         6.8     A|217:O(GLU)        
         6.7     A|185:C(THR)        
         6.5     A|86:N(ASP)         
         6.4     A|87:C(PRO)         
         6.4     A|109:CA(LEU)       
         6.3     B|10:C(PRO)         
         6.2     A|215:CD2(LEU)      
         6.2     B|222:O(PHE)        
         6.0     A|10:CA(PRO)        
         6.0     A|87:CA(PRO)        
         6.0     A|85:C(ASN)         
         6.0     A|86:O(ASP)         
         5.8     B|186:CA(HIS)       
         5.7     A|247:CD2(LEU)      
         5.6     B|10:CA(PRO)        
         5.5     B|215:CA(LEU)       
         5.5     A|187:C(PRO)        
         5.5     A|186:N(HIS)        
         5.3     A|87:CB(PRO)        
         5.3     A|11:C(PRO)         
         5.2     A|93:O(LEU)         
         5.2     A|11:CA(PRO)        
         5.2     A|9:CA(ARG)         
         5.2     A|185:O(THR)        
         5.2     A|86:OD1(ASP)       
         5.1     B|187:CA(PRO)       
         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|94:CB(GLU)        
         4.7     A|58:CD1(LEU)       
         4.6     B|184:CG(ARG)       
         4.6     B|86:CA(ASP)        
         4.6     B|89:CA(GLU)        
         4.6     B|186:C(HIS)        
         4.5     A|84:C(VAL)         
         4.5     B|86:N(ASP)         
         4.5     B|216:CA(PRO)       
         4.5     A|207:CG2(ILE)      
         4.5     B|90:CD(PRO)        
         4.4     B|46:CA(TYR)        
         4.4     A|46:CA(TYR)        
         4.4     A|93:C(LEU)         
         4.4     B|222:C(PHE)        
         4.4     B|122:CB(LYS)       
         4.3     B|223:CB(MET)       
         4.3     B|11:CA(PRO)        
         4.3     A|89:CB(GLU)        
         4.3     B|85:CA(ASN)        
         4.2     A|11:N(PRO)         
         4.2     A|9:O(ARG)          
         4.2     B|84:C(VAL)         
         4.2     B|104:CA(LEU)       
         4.1     B|9:CA(ARG)         
         4.1     B|155:CA(TRP)       
         4.1     B|122:N(LYS)        
         4.1     A|84:CA(VAL)        
         4.1     B|101:CA(PRO)       
         4.1     B|87:CA(PRO)        
         4.1     B|114:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.1     A|101:CA(PRO)       
         4.0     B|20:CA(LEU)        
         4.0     A|90:CA(PRO)        
         4.0     B|218:N(GLU)        
         4.0     B|187:N(PRO)        
         3.9     B|90:C(PRO)         
         3.9     A|220:SD(MET)       
         3.9     B|11:C(PRO)         
         3.9     A|90:C(PRO)         
         3.9     A|86:C(ASP)         
         3.9     B|46:O(TYR)         
         3.9     B|178:CB(GLU)       
         3.9     A|152:O(PRO)        
         3.9     A|216:C(PRO)        
         3.9     B|90:CA(PRO)        
         3.9     B|219:CB(THR)       
         3.9     A|46:O(TYR)         
         3.9     A|219:N(THR)        
         3.8     A|81:CA(PHE)        
         3.8     A|216:CD(PRO)       
         3.8     B|152:O(PRO)        
         3.8     B|9:O(ARG)          
         3.8     B|185:C(THR)        
         3.8     A|114:CA(LEU)       
         3.8     A|154:CB(THR)       
         3.7     A|90:CG(PRO)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
