 
 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       0.533      2681.42       0.568
     ANGL bond angles (degs)        6406       2.000        1.27       0.793      8064.20       1.259
     TORS split-harmonic tors       1049       0.000       23.33       1.491         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.33                  3189.72       3.041
     TRIG.onal planes (angs)         110       2.000      0.0087       0.434        41.43       0.377
     PLAN general plane (angs)       666       5.000      0.0160       0.800      2131.64       3.201
     BCORrelations (angs*2)         4718      20.000       1.568       0.268      6755.47       1.432
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5092       4.000                             31380.16
     CHIRAL (gelly semiharmon)       584       5.000                                10.25
     SIM similarity restraint for NCS and/or TARGET                              10562.00
     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         1.270  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.673       1.506      -0.167       0.039      -4.287    A|187:CB=CG (PRO)
       1.589       1.524      -0.065       0.020      -3.239    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      -5.397    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     134.007     121.700     -12.307       2.500      -4.923    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      98.577     111.000      12.423       2.700       4.601    B|222:N=CA=C (PHE)
      99.040     111.000      11.960       2.700       4.430    A|186:N=CA=C (HIS)
      99.421     111.000      11.579       2.700       4.288    B|218:N=CA=C (GLU)
      99.513     111.000      11.487       2.700       4.254    A|86:N=CA=C (ASP)
     136.874     127.000      -9.874       2.400      -4.114    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     122.053     111.600     -10.453       2.700      -3.871    B|185:CB=CA=C (THR)
     131.350     121.700      -9.650       2.500      -3.860    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     131.144     121.700      -9.444       2.500      -3.778    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     117.937     110.400      -7.537       2.000      -3.769    A|247:N=CA=CB (LEU)
     127.643     117.100     -10.543       2.800      -3.766    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.711     110.500     -11.211       3.000      -3.737    B|104:CD1=CG=CD2 (LEU)
     123.863     115.300      -8.563       2.300      -3.723    B|215:CA=CB=CG (LEU)
     130.909     121.700      -9.209       2.500      -3.684    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.877     121.700      -9.177       2.500      -3.671    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.128     111.000       9.872       2.700       3.656    B|155:N=CA=C (TRP)
     130.666     121.700      -8.966       2.500      -3.586    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     120.392     111.000      -9.392       2.700      -3.479    B|86:N=CA=C (ASP)
     114.509     121.100       6.591       1.900       3.469    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     101.641     111.000       9.359       2.700       3.466    A|93:N=CA=C (LEU)
     121.028     112.100      -8.928       2.600      -3.434    A|87:N=CA=C (PRO)
     130.249     121.700      -8.549       2.500      -3.420    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)
     118.844     111.700      -7.144       2.100      -3.402    A|87:CB=CA=C (PRO)
     120.090     111.000      -9.090       2.700      -3.367    B|239:N=CA=C (ASN)
     113.196     120.600       7.404       2.200       3.365    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     100.464     110.500      10.036       3.000       3.345    B|247:CD1=CG=CD2 (LEU)
     121.384     113.100      -8.284       2.500      -3.314    B|88:N=CA=C (GLY)
     120.654     113.400      -7.254       2.200      -3.297    B|178:CA=CB=CG (GLU)
     116.534     110.600      -5.934       1.800      -3.297    A|9:N=CA=CB (ARG)
     119.889     111.000      -8.889       2.700      -3.292    A|147:N=CA=C (LYS)
     126.311     117.100      -9.211       2.800      -3.290    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     122.860     115.300      -7.560       2.300      -3.287    B|247:CA=CB=CG (LEU)
     116.431     110.300      -6.131       1.900      -3.227    A|154:N=CA=CB (THR)
     119.551     111.000      -8.551       2.700      -3.167    B|122:N=CA=C (LYS)
     102.484     111.000       8.516       2.700       3.154    B|223:N=CA=C (MET)
     129.531     121.700      -7.831       2.500      -3.133    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     120.202     113.400      -6.802       2.200      -3.092    B|85:CA=CB=CG (ASN)
     116.087     110.600      -5.487       1.800      -3.048    B|156:N=CA=CB (ASP)
     119.208     111.000      -8.208       2.700      -3.040    B|292:N=CA=C (ARG)
     116.050     110.600      -5.450       1.800      -3.028    B|89:N=CA=CB (GLU)
     104.358     110.400       6.042       2.000       3.021    B|178:CB=CA=C (GLU)
     102.862     111.000       8.138       2.700       3.014    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.615      90.000      87.385      20.000       4.369    B|81:CA=CB=CG=CD1 (PHE)
       7.900      90.000      82.100      20.000       4.105    B|53:CA=CB=CG=CD1 (TRP)
       8.415      90.000      81.585      20.000       4.079    A|81:CA=CB=CG=CD1 (PHE)
       9.166      90.000      80.834      20.000       4.042    A|53:CA=CB=CG=CD1 (TRP)
    -120.009    -180.000     -59.991      15.000      -3.999    B|60:N=CA=CB=CG (MET)
    -120.467    -180.000     -59.533      15.000      -3.969    B|31:N=CA=CB=CG (LEU)
    -119.531     -60.000      59.531      15.000       3.969    A|60:N=CA=CB=CG (MET)
     120.548     180.000      59.452      15.000       3.963    B|220:CA=CB=CG=SD (MET)
    -120.801    -180.000     -59.199      15.000      -3.947    A|220:N=CA=CB=CG (MET)
    -121.160    -180.000     -58.840      15.000      -3.923    B|58:N=CA=CB=CG (LEU)
      12.058      90.000      77.942      20.000       3.897    A|139:CA=CB=CG=CD1 (TYR)
     118.231      60.000     -58.231      15.000      -3.882    A|289:CA=CB=CG=CD2 (LEU)
     118.106      60.000     -58.106      15.000      -3.874    B|289:CA=CB=CG=CD2 (LEU)
      12.653      90.000      77.347      20.000       3.867    B|139:CA=CB=CG=CD1 (TYR)
     117.488      60.000     -57.488      15.000      -3.833    A|122:CA=CB=CG=CD (LYS)
    -117.433     -60.000      57.433      15.000       3.829    B|208:N=CA=CB=CG (LEU)
    -122.666    -180.000     -57.334      15.000      -3.822    B|20:N=CA=CB=CG (LEU)
    -116.720     -60.000      56.720      15.000       3.781    A|93:CA=CB=CG=CD2 (LEU)
     123.821     180.000      56.179      15.000       3.745    A|94:CA=CB=CG=CD (GLU)
    -123.894    -180.000     -56.106      15.000      -3.740    B|287:N=CA=CB=SG (CYS)
     124.599     180.000      55.401      15.000       3.693    A|22:CB=CG=CD=CE (LYS)
    -124.640    -180.000     -55.360      15.000      -3.691    A|31:N=CA=CB=CG (LEU)
    -124.967    -180.000     -55.033      15.000      -3.669    A|287:N=CA=CB=SG (CYS)
     125.413     180.000      54.587      15.000       3.639    B|104:CA=CB=CG=CD2 (LEU)
    -126.195    -180.000     -53.805      15.000      -3.587    B|242:N=CA=CB=CG2 (THR)
      -6.712     -60.000     -53.288      15.000      -3.553    A|247:N=CA=CB=CG (LEU)
    -126.905    -180.000     -53.095      15.000      -3.540    B|22:CG=CD=CE=NZ (LYS)
    -127.140    -180.000     -52.860      15.000      -3.524    A|58:N=CA=CB=CG (LEU)
    -112.824     -60.000      52.824      15.000       3.522    B|247:CA=CB=CG=CD2 (LEU)
     127.892     180.000      52.108      15.000       3.474    A|204:CA=CB=CG1=CD1 (ILE)
     127.966     180.000      52.034      15.000       3.469    A|16:CG=CD=CE=NZ (LYS)
    -128.026    -180.000     -51.974      15.000      -3.465    A|275:CA=CB=CG=CD (ARG)
    -128.053    -180.000     -51.947      15.000      -3.463    A|122:N=CA=CB=CG (LYS)
    -128.170    -180.000     -51.830      15.000      -3.455    A|106:CA=CB=CG=CD (LYS)
    -128.263    -180.000     -51.737      15.000      -3.449    B|275:CA=CB=CG=CD (ARG)
       8.934      60.000      51.066      15.000       3.404    B|215:N=CA=CB=CG (LEU)
    -110.847     -60.000      50.847      15.000       3.390    A|206:CB=CG=CD=CE (LYS)
     129.236     180.000      50.764      15.000       3.384    A|111:CA=CB=CG=CD2 (LEU)
    -110.392     -60.000      50.392      15.000       3.359    B|206:CB=CG=CD=CE (LYS)
     129.812     180.000      50.188      15.000       3.346    B|111:CA=CB=CG=CD2 (LEU)
     110.135      60.000     -50.135      15.000      -3.342    B|154:N=CA=CB=CG2 (THR)
    -130.291    -180.000     -49.709      15.000      -3.314    A|289:N=CA=CB=CG (LEU)
    -130.397    -180.000     -49.603      15.000      -3.307    B|289:N=CA=CB=CG (LEU)
    -130.531    -180.000     -49.469      15.000      -3.298    B|9:N=CA=CB=CG (ARG)
     131.323     180.000      48.677      15.000       3.245    B|223:CB=CG=SD=CE (MET)
     108.676      60.000     -48.676      15.000      -3.245    A|201:CG=CD=CE=NZ (LYS)
     108.349      60.000     -48.349      15.000      -3.223    B|201:CG=CD=CE=NZ (LYS)
    -132.123    -180.000     -47.877      15.000      -3.192    A|12:N=CA=CB=CG (LEU)
    -132.375    -180.000     -47.625      15.000      -3.175    A|186:N=CA=CB=CG (HIS)
    -132.785    -180.000     -47.215      15.000      -3.148    B|260:N=CA=CB=CG (MET)
     106.250      60.000     -46.250      15.000      -3.083    B|217:CA=CB=CG=CD (GLU)
     134.018     180.000      45.982      15.000       3.065    B|204:CA=CB=CG1=CD1 (ILE)
    -105.797     -60.000      45.797      15.000       3.053    A|209:N=CA=CB=CG (GLU)
    -134.362    -180.000     -45.638      15.000      -3.043    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       4.028    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
       2.434       3.270       0.836       0.200       4.178    A|185:C(THR)=A|186:O(HIS)
       3.084       3.870       0.786       0.200       3.928    B|215:CB(LEU)=B|216:CA(PRO)
       2.444       3.190       0.746       0.200       3.729    A|186:O(HIS)=A|187:CD(PRO)
       2.866       3.590       0.724       0.200       3.619    A|111:CA=CD1 (LEU)
       2.878       3.590       0.712       0.200       3.560    B|111:CA=CD1 (LEU)
       2.809       3.520       0.711       0.200       3.555    B|184:CG=NH1 (ARG)
       2.732       3.440       0.708       0.200       3.539    B|222:O(PHE)=B|223:CB(MET)
       2.748       3.440       0.692       0.200       3.461    A|93:O(LEU)=A|94:CB(GLU)
       2.578       3.270       0.692       0.200       3.458    A|86:O(ASP)=A|87:C(PRO)
       2.807       3.470       0.663       0.200       3.316    B|218:O(GLU)=B|219:CB(THR)
       3.227       3.880       0.653       0.200       3.263    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.891       3.540       0.649       0.200       3.244    B|122:CB=CE (LYS)
       3.216       3.860       0.644       0.200       3.220    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       3.216       3.860       0.644       0.200       3.220    A|215:CD2(LEU)=A|220:CG(MET)
       2.946       3.590       0.644       0.200       3.219    B|31:CA=CD2 (LEU)
       2.952       3.590       0.638       0.200       3.188    A|289:CA=CD1 (LEU)
       2.635       3.270       0.635       0.200       3.174    A|216:C(PRO)=A|217:O(GLU)
       2.956       3.590       0.634       0.200       3.172    B|289:CA=CD1 (LEU)
       2.924       3.550       0.626       0.200       3.131    B|86:N(ASP)=B|87:CA(PRO)
       2.970       3.590       0.620       0.200       3.098    B|104:CA=CD1 (LEU)
       2.959       3.570       0.611       0.200       3.056    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)
             4.65                A|7:C (THR)          
             4.55                A|156:N (ASP)        
             4.48                B|156:N (ASP)        
             4.46                A|21:O (ILE)         
             4.30                A|204:CD1 (ILE)      
             4.20                B|204:CD1 (ILE)      
             4.17                A|7:O (THR)          
             3.46                A|28:CG (LEU)        
             3.43                B|28:CG (LEU)        
             3.37                A|247:CB (LEU)       
             3.34                A|10:CD (PRO)        
             3.32                B|247:CD1 (LEU)      
             3.31                A|247:CD1 (LEU)      
             3.31                B|247:CB (LEU)       
             3.24                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                A|35:CG (GLN)        
            96.40                B|35:CG (GLN)        
            95.39                A|28:CD1 (LEU)       
            95.39                B|28:CD1 (LEU)       
            94.02                B|154:CG2 (THR)      
            94.02                A|154:CG2 (THR)      
            93.70                A|31:CD2 (LEU)       
            93.70                B|31:CD2 (LEU)       
            90.03                A|260:CG (MET)       
            90.03                B|260:CG (MET)       
            88.76                A|104:CD1 (LEU)      
            88.76                B|104:CD1 (LEU)      
            87.85                A|177:OE1 (GLN)      
            87.85                B|177:OE1 (GLN)      
            86.74                B|260:CE (MET)       
            86.74                A|260:CE (MET)       
            86.20                B|22:CG (LYS)        
            86.20                A|22:CG (LYS)        
            85.94                A|230:CE (LYS)       
            85.94                B|230:CE (LYS)       
            85.73                A|104:CD2 (LEU)      
            85.73                B|104:CD2 (LEU)      
            85.72                B|177:NE2 (GLN)      
            85.72                A|177:NE2 (GLN)      
            84.42                B|154:OG1 (THR)      
            84.42                A|154:OG1 (THR)      
            83.37                B|234:CD (LYS)       
            83.37                A|234:CD (LYS)       
            83.36                A|26:OE2 (GLU)       
            83.36                B|26:OE2 (GLU)       
            82.75                A|234:CG (LYS)       
            82.75                B|234:CG (LYS)       
            82.34                A|28:CD2 (LEU)       
            82.34                B|28:CD2 (LEU)       
            82.32                B|230:CD (LYS)       
            82.32                A|230:CD (LYS)       
            81.68                B|31:CD1 (LEU)       
            81.68                A|31:CD1 (LEU)       
            80.34                B|35:OE1 (GLN)       
            80.34                A|35:OE1 (GLN)       
            79.42                A|26:OE1 (GLU)       
            79.42                B|26:OE1 (GLU)       
            79.38                A|116:OE1 (GLN)      
            79.38                B|116:OE1 (GLN)      
            79.01                A|116:NE2 (GLN)      
            79.01                B|116:NE2 (GLN)      
            77.98                A|9:CG (ARG)         
            77.98                B|9:CG (ARG)         
            77.02                B|9:CD (ARG)         
            77.02                A|9:CD (ARG)         
            75.48                B|247:CD2 (LEU)      
            75.48                A|247:CD2 (LEU)      
            74.60                A|120:OD2 (ASP)      
            74.60                B|120:OD2 (ASP)      
            74.58                A|230:NZ (LYS)       
            74.58                B|230:NZ (LYS)       
            73.79                B|35:NE2 (GLN)       
            73.79                A|35:NE2 (GLN)       
            71.40                A|120:OD1 (ASP)      
            71.40                B|120:OD1 (ASP)      
            71.30                A|230:CG (LYS)       
            71.30                B|230:CG (LYS)       
            69.12                B|23:CE1 (TYR)       
            69.12                A|23:CE1 (TYR)       
            66.09                A|234:CE (LYS)       
            66.09                B|234:CE (LYS)       
            62.70                B|98:OD1 (ASP)       
            62.70                A|98:OD1 (ASP)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.537
        12.1     A|186:O(HIS)        
        10.1     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)       
         7.3     B|215:CB(LEU)       
         7.1     A|187:CA(PRO)       
         6.9     B|155:C(TRP)        
         6.8     A|217:O(GLU)        
         6.8     A|185:C(THR)        
         6.6     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)        
         6.1     A|10:CA(PRO)        
         6.0     A|87:CA(PRO)        
         6.0     A|85:C(ASN)         
         5.9     A|247:CD2(LEU)      
         5.9     A|86:O(ASP)         
         5.8     B|186:CA(HIS)       
         5.6     B|10:CA(PRO)        
         5.5     A|186:N(HIS)        
         5.4     A|187:C(PRO)        
         5.4     B|215:CA(LEU)       
         5.4     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|86:OD1(ASP)       
         5.1     A|185:O(THR)        
         5.1     B|187:CA(PRO)       
         5.0     B|109:CA(LEU)       
         4.8     B|104:CD1(LEU)      
         4.8     B|12:CA(LEU)        
         4.8     B|156:N(ASP)        
         4.7     B|186:C(HIS)        
         4.7     B|156:CA(ASP)       
         4.7     A|94:CB(GLU)        
         4.7     B|184:CG(ARG)       
         4.7     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|216:CA(PRO)       
         4.5     A|84:C(VAL)         
         4.5     B|90:CD(PRO)        
         4.5     A|207:CG2(ILE)      
         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)       
         4.4     B|223:CB(MET)       
         4.3     B|85:CA(ASN)        
         4.3     B|11:CA(PRO)        
         4.3     A|89:CB(GLU)        
         4.3     A|9:O(ARG)          
         4.3     A|11:N(PRO)         
         4.2     B|87:CA(PRO)        
         4.2     B|84:C(VAL)         
         4.1     A|84:CA(VAL)        
         4.1     B|155:CA(TRP)       
         4.1     B|9:CA(ARG)         
         4.1     B|104:CA(LEU)       
         4.1     B|122:N(LYS)        
         4.1     B|101:CA(PRO)       
         4.1     A|101:CA(PRO)       
         4.1     B|114:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|111:CA(LEU)       
         4.0     A|90:CA(PRO)        
         4.0     B|218:N(GLU)        
         4.0     B|20:CA(LEU)        
         4.0     B|187:N(PRO)        
         4.0     A|90:C(PRO)         
         4.0     A|220:SD(MET)       
         3.9     B|90:C(PRO)         
         3.9     B|11:C(PRO)         
         3.9     A|216:C(PRO)        
         3.9     B|46:O(TYR)         
         3.9     B|178:CB(GLU)       
         3.9     A|152:O(PRO)        
         3.9     B|219:CB(THR)       
         3.9     A|219:N(THR)        
         3.9     A|46:O(TYR)         
         3.9     A|86:C(ASP)         
         3.9     A|216:CD(PRO)       
         3.8     A|81:CA(PHE)        
         3.8     A|247:CA(LEU)       
         3.8     B|152:O(PRO)        
         3.8     B|90:CA(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     A|90:CG(PRO)        
         3.8     B|9:O(ARG)          
         3.7     A|154:CB(THR)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
