 
 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       0.537      2717.16       0.576
     ANGL bond angles (degs)        6406       2.000        1.27       0.794      8080.34       1.261
     TORS split-harmonic tors       1049       0.000       23.20       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.20                  3181.38       3.033
     TRIG.onal planes (angs)         110       2.000      0.0087       0.436        41.79       0.380
     PLAN general plane (angs)       666       5.000      0.0168       0.839      2345.84       3.522
     BCORrelations (angs*2)         4718      20.000       1.626       0.277      7259.34       1.539
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5122       4.000                             32229.41
     CHIRAL (gelly semiharmon)       584       5.000                                13.43
     SIM similarity restraint for NCS and/or TARGET                               5938.65
     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                           3.15 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         1 bond angles.  Worst is     5.5 sigs   135.33 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0105         1.271  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.675       1.506      -0.169       0.039      -4.335    A|187:CB=CG (PRO)
       1.593       1.524      -0.069       0.020      -3.439    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.327     121.700     -13.627       2.500      -5.451    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      97.885     111.000      13.115       2.700       4.857    A|186:N=CA=C (HIS)
      97.930     111.000      13.070       2.700       4.841    B|222:N=CA=C (PHE)
      98.189     111.000      12.811       2.700       4.745    A|86:N=CA=C (ASP)
     130.322     117.100     -13.222       2.800      -4.722    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     138.217     127.000     -11.217       2.400      -4.674    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     133.300     121.700     -11.600       2.500      -4.640    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      98.718     111.000      12.282       2.700       4.549    B|218:N=CA=C (GLU)
     131.997     121.700     -10.297       2.500      -4.119    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     111.749     120.600       8.851       2.200       4.023    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     113.557     121.100       7.543       1.900       3.970    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     121.399     111.000     -10.399       2.700      -3.851    B|86:N=CA=C (ASP)
     131.260     121.700      -9.560       2.500      -3.824    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     127.739     117.100     -10.639       2.800      -3.800    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     130.965     121.700      -9.265       2.500      -3.706    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     101.054     111.000       9.946       2.700       3.684    B|155:N=CA=C (TRP)
     130.888     121.700      -9.188       2.500      -3.675    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.234     111.000       9.766       2.700       3.617    A|93:N=CA=C (LEU)
     124.656     119.300      -5.356       1.500      -3.571    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     121.344     112.100      -9.244       2.600      -3.555    A|87:N=CA=C (PRO)
     130.539     121.700      -8.839       2.500      -3.536    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     130.489     121.700      -8.789       2.500      -3.516    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.198     111.000      -9.198       2.700      -3.407    B|239:N=CA=C (ASN)
     120.192     111.000      -9.192       2.700      -3.404    A|239:N=CA=C (ASN)
     120.122     111.000      -9.122       2.700      -3.379    B|122:N=CA=C (LYS)
     120.609     111.600      -9.009       2.700      -3.337    B|185:CB=CA=C (THR)
     126.385     117.100      -9.285       2.800      -3.316    B|86:CA(ASP)=B|86:C(ASP)=B|87:N(PRO)
     120.681     113.400      -7.281       2.200      -3.309    B|178:CA=CB=CG (GLU)
     119.780     111.000      -8.780       2.700      -3.252    A|147:N=CA=C (LYS)
     116.366     110.600      -5.766       1.800      -3.203    B|89:N=CA=CB (GLU)
     113.375     120.100       6.725       2.100       3.202    B|215:CA=C=O (LEU)
     120.073     110.500      -9.573       3.000      -3.191    B|104:CD1=CG=CD2 (LEU)
     116.739     110.400      -6.339       2.000      -3.170    B|89:CB=CA=C (GLU)
     104.074     110.400       6.326       2.000       3.163    B|178:CB=CA=C (GLU)
     102.486     111.000       8.514       2.700       3.153    B|223:N=CA=C (MET)
     129.540     121.700      -7.840       2.500      -3.136    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     118.906     113.600      -5.306       1.700      -3.121    A|186:CA=CB=CG (HIS)
     104.052     112.100       8.048       2.600       3.096    A|216:N=CA=C (PRO)
     122.388     115.300      -7.088       2.300      -3.082    B|215:CA=CB=CG (LEU)
     119.291     111.000      -8.291       2.700      -3.071    B|147:N=CA=C (LYS)
     116.120     110.300      -5.820       1.900      -3.063    A|154:N=CA=CB (THR)
     116.054     110.600      -5.454       1.800      -3.030    A|9:N=CA=CB (ARG)
     118.003     111.700      -6.303       2.100      -3.001    A|87:CB=CA=C (PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.581      90.000      87.419      20.000       4.371    B|81:CA=CB=CG=CD1 (PHE)
       8.191      90.000      81.809      20.000       4.090    B|53:CA=CB=CG=CD1 (TRP)
       9.020      90.000      80.980      20.000       4.049    A|53:CA=CB=CG=CD1 (TRP)
       9.053      90.000      80.947      20.000       4.047    A|81:CA=CB=CG=CD1 (PHE)
    -120.449    -180.000     -59.551      15.000      -3.970    A|60:N=CA=CB=CG (MET)
    -119.368     -60.000      59.368      15.000       3.958    A|220:N=CA=CB=CG (MET)
     119.165      60.000     -59.165      15.000      -3.944    B|220:CA=CB=CG=SD (MET)
    -120.954    -180.000     -59.046      15.000      -3.936    B|60:N=CA=CB=CG (MET)
     121.901     180.000      58.099      15.000       3.873    A|122:CA=CB=CG=CD (LYS)
    -121.944    -180.000     -58.056      15.000      -3.870    A|230:N=CA=CB=CG (LYS)
    -118.002     -60.000      58.002      15.000       3.867    B|208:N=CA=CB=CG (LEU)
      12.816      90.000      77.184      20.000       3.859    A|139:CA=CB=CG=CD1 (TYR)
     122.490     180.000      57.510      15.000       3.834    B|104:CA=CB=CG=CD2 (LEU)
      13.455      90.000      76.545      20.000       3.827    B|139:CA=CB=CG=CD1 (TYR)
    -123.893    -180.000     -56.107      15.000      -3.740    B|287:N=CA=CB=SG (CYS)
    -123.976    -180.000     -56.024      15.000      -3.735    B|20:N=CA=CB=CG (LEU)
    -124.140    -180.000     -55.860      15.000      -3.724    B|58:N=CA=CB=CG (LEU)
    -124.155    -180.000     -55.845      15.000      -3.723    A|287:N=CA=CB=SG (CYS)
     115.303      60.000     -55.303      15.000      -3.687    B|289:CA=CB=CG=CD2 (LEU)
     114.780      60.000     -54.780      15.000      -3.652    A|289:CA=CB=CG=CD2 (LEU)
    -126.021    -180.000     -53.979      15.000      -3.599    A|106:CA=CB=CG=CD (LYS)
    -126.955    -180.000     -53.045      15.000      -3.536    B|242:N=CA=CB=CG2 (THR)
    -126.995    -180.000     -53.005      15.000      -3.534    B|9:N=CA=CB=CG (ARG)
     127.276     180.000      52.724      15.000       3.515    A|94:CA=CB=CG=CD (GLU)
    -112.624     -60.000      52.624      15.000       3.508    A|93:CA=CB=CG=CD2 (LEU)
     127.690     180.000      52.310      15.000       3.487    A|16:CG=CD=CE=NZ (LYS)
     111.921      60.000     -51.921      15.000      -3.461    B|154:N=CA=CB=CG2 (THR)
    -128.106    -180.000     -51.894      15.000      -3.460    A|289:N=CA=CB=CG (LEU)
    -128.347    -180.000     -51.653      15.000      -3.444    B|289:N=CA=CB=CG (LEU)
    -128.485    -180.000     -51.515      15.000      -3.434    B|247:CA=CB=CG=CD2 (LEU)
    -111.411     -60.000      51.411      15.000       3.427    A|206:CB=CG=CD=CE (LYS)
    -128.881    -180.000     -51.119      15.000      -3.408    B|275:CA=CB=CG=CD (ARG)
    -128.949    -180.000     -51.051      15.000      -3.403    A|275:CA=CB=CG=CD (ARG)
    -110.825     -60.000      50.825      15.000       3.388    B|206:CB=CG=CD=CE (LYS)
    -129.521    -180.000     -50.479      15.000      -3.365    B|22:CG=CD=CE=NZ (LYS)
     129.606     180.000      50.394      15.000       3.360    A|111:CA=CB=CG=CD2 (LEU)
      -9.620     -60.000     -50.380      15.000      -3.359    B|12:CA=CB=CG=CD2 (LEU)
    -109.950     -60.000      49.950      15.000       3.330    B|31:N=CA=CB=CG (LEU)
     130.245     180.000      49.755      15.000       3.317    B|111:CA=CB=CG=CD2 (LEU)
      10.615      60.000      49.385      15.000       3.292    B|215:N=CA=CB=CG (LEU)
    -131.369    -180.000     -48.631      15.000      -3.242    B|260:N=CA=CB=CG (MET)
    -108.599     -60.000      48.599      15.000       3.240    A|184:CB=CG=CD=NE (ARG)
     108.420      60.000     -48.420      15.000      -3.228    B|217:CA=CB=CG=CD (GLU)
     108.348      60.000     -48.348      15.000      -3.223    B|204:CA=CB=CG1=CD1 (ILE)
    -131.694    -180.000     -48.306      15.000      -3.220    A|58:N=CA=CB=CG (LEU)
    -131.814    -180.000     -48.186      15.000      -3.212    A|122:N=CA=CB=CG (LYS)
    -132.043    -180.000     -47.957      15.000      -3.197    A|186:N=CA=CB=CG (HIS)
    -132.669    -180.000     -47.331      15.000      -3.155    A|12:N=CA=CB=CG (LEU)
    -132.729    -180.000     -47.271      15.000      -3.151    A|31:N=CA=CB=CG (LEU)
    -132.858    -180.000     -47.142      15.000      -3.143    B|184:CB=CG=CD=NE (ARG)
    -106.472     -60.000      46.472      15.000       3.098    B|181:N=CA=CB=CG (GLU)
     133.552     180.000      46.448      15.000       3.097    B|223:CB=CG=SD=CE (MET)
     106.160      60.000     -46.160      15.000      -3.077    A|201:CG=CD=CE=NZ (LYS)
    -134.777    -180.000     -45.223      15.000      -3.015    A|184:N=CA=CB=CG (ARG)
    -105.187     -60.000      45.187      15.000       3.012    A|209:N=CA=CB=CG (GLU)
    -150.190     -90.000      60.190      20.000       3.009    A|186:CA=CB=CG=ND1 (HIS)
     105.123      60.000     -45.123      15.000      -3.008    B|201:CG=CD=CE=NZ (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.083       0.020       4.151    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.067       0.020       3.335    B|186:C=B|186:CA=B|186:O=B|187:N=B|187:CA=B|187:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       2.380       3.270       0.890       0.200       4.448    A|185:C(THR)=A|186:O(HIS)
       2.391       3.190       0.799       0.200       3.997    A|186:O(HIS)=A|187:CD(PRO)
       3.072       3.870       0.798       0.200       3.989    B|215:CB(LEU)=B|216:CA(PRO)
       2.749       3.520       0.771       0.200       3.855    B|184:CG=NH1 (ARG)
       2.689       3.440       0.751       0.200       3.754    B|222:O(PHE)=B|223:CB(MET)
       2.824       3.570       0.746       0.200       3.729    B|18:CA(VAL)=B|19:CD(PRO)
       2.850       3.590       0.740       0.200       3.701    A|111:CA=CD1 (LEU)
       3.122       3.860       0.738       0.200       3.689    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.853       3.590       0.737       0.200       3.687    B|111:CA=CD1 (LEU)
       2.725       3.440       0.715       0.200       3.574    A|93:O(LEU)=A|94:CB(GLU)
       2.827       3.540       0.713       0.200       3.567    B|122:CB=CE (LYS)
       3.148       3.860       0.712       0.200       3.560    A|215:CD2(LEU)=A|220:CG(MET)
       2.563       3.270       0.707       0.200       3.535    A|86:O(ASP)=A|87:C(PRO)
       2.793       3.470       0.677       0.200       3.385    B|218:O(GLU)=B|219:CB(THR)
       3.150       3.820       0.670       0.200       3.352    A|215:CD2(LEU)=A|220:SD(MET)
       2.600       3.270       0.670       0.200       3.349    A|216:C(PRO)=A|217:O(GLU)
       2.890       3.550       0.660       0.200       3.300    B|86:N(ASP)=B|87:CA(PRO)
       3.226       3.880       0.654       0.200       3.272    B|243:CG1(VAL)=B|247:CD1(LEU)
       2.936       3.590       0.654       0.200       3.272    A|289:CA=CD1 (LEU)
       2.807       3.460       0.653       0.200       3.266    B|185:O=CG2 (THR)
       3.234       3.880       0.646       0.200       3.232    A|58:CD1(LEU)=A|207:CG2(ILE)
       2.944       3.590       0.646       0.200       3.229    B|289:CA=CD1 (LEU)
       2.401       3.040       0.639       0.200       3.193    A|185:O(THR)=A|186:O(HIS)
       2.954       3.590       0.636       0.200       3.182    B|12:CA=CD2 (LEU)
       2.956       3.590       0.634       0.200       3.169    B|31:CA=CD2 (LEU)
       2.939       3.570       0.631       0.200       3.157    A|86:CA(ASP)=A|87:CD(PRO)
       2.963       3.590       0.627       0.200       3.134    A|31:CA=CD1 (LEU)
       2.978       3.590       0.612       0.200       3.060    B|104:CA=CD1 (LEU)
 

  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)
             6.82                B|178:O (GLU)        
             5.72                B|207:CG1 (ILE)      
             5.11                B|207:O (ILE)        
             5.09                A|183:OG (SER)       
             4.63                A|156:N (ASP)        
             4.56                B|156:N (ASP)        
             4.53                B|207:CD1 (ILE)      
             4.21                B|178:CB (GLU)       
             4.21                A|7:C (THR)          
             3.96                A|183:CB (SER)       
             3.87                B|207:CB (ILE)       
             3.82                A|7:O (THR)          
             3.72                B|207:C (ILE)        
             3.05                B|92:CA (GLY)        
             3.02                A|183:CA (SER)       
 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
            97.49                B|35:CG (GLN)        
            97.49                A|35:CG (GLN)        
            94.88                B|154:CG2 (THR)      
            94.88                A|154:CG2 (THR)      
            88.62                A|35:OE1 (GLN)       
            88.62                B|35:OE1 (GLN)       
            88.48                B|104:CD1 (LEU)      
            88.48                A|104:CD1 (LEU)      
            88.09                B|177:NE2 (GLN)      
            88.09                A|177:NE2 (GLN)      
            87.43                B|234:CD (LYS)       
            87.43                A|234:CD (LYS)       
            86.67                A|177:OE1 (GLN)      
            86.67                B|177:OE1 (GLN)      
            86.07                B|104:CD2 (LEU)      
            86.07                A|104:CD2 (LEU)      
            84.97                B|154:OG1 (THR)      
            84.97                A|154:OG1 (THR)      
            84.31                B|260:CG (MET)       
            84.31                A|260:CG (MET)       
            83.51                B|26:OE2 (GLU)       
            83.51                A|26:OE2 (GLU)       
            82.65                A|22:CG (LYS)        
            82.65                B|22:CG (LYS)        
            82.00                A|260:CE (MET)       
            82.00                B|260:CE (MET)       
            80.05                B|234:CG (LYS)       
            80.05                A|234:CG (LYS)       
            76.54                B|26:OE1 (GLU)       
            76.54                A|26:OE1 (GLU)       
            72.38                B|35:NE2 (GLN)       
            72.38                A|35:NE2 (GLN)       
            70.39                B|178:OE2 (GLU)      
            69.82                B|22:CD (LYS)        
            69.82                A|22:CD (LYS)        
            63.84                B|178:CD (GLU)       
            60.10                B|23:OH (TYR)        
            60.10                A|23:OH (TYR)        
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.802
        13.3     A|186:O(HIS)        
        11.9     A|186:C(HIS)        
         9.7     A|187:CD(PRO)       
         9.4     A|217:O(GLU)        
         9.0     A|187:N(PRO)        
         8.4     A|186:CA(HIS)       
         7.9     A|86:CA(ASP)        
         7.7     A|187:CA(PRO)       
         7.7     A|185:C(THR)        
         7.6     A|215:CD2(LEU)      
         7.4     B|186:CA(HIS)       
         7.4     B|215:CA(LEU)       
         7.3     B|155:C(TRP)        
         7.0     B|215:CB(LEU)       
         6.9     B|187:CA(PRO)       
         6.9     A|10:C(PRO)         
         6.6     B|86:CA(ASP)        
         6.6     B|10:C(PRO)         
         6.5     B|186:C(HIS)        
         6.5     A|86:O(ASP)         
         6.5     B|222:O(PHE)        
         6.4     A|86:N(ASP)         
         6.3     A|109:CA(LEU)       
         6.2     A|247:CD2(LEU)      
         6.1     A|185:O(THR)        
         6.1     A|186:N(HIS)        
         6.1     A|87:C(PRO)         
         6.0     A|10:CA(PRO)        
         6.0     A|87:CB(PRO)        
         6.0     B|187:N(PRO)        
         5.9     A|187:C(PRO)        
         5.8     A|87:CA(PRO)        
         5.8     A|86:OD1(ASP)       
         5.7     A|89:CG(GLU)        
         5.7     A|85:C(ASN)         
         5.5     B|10:CA(PRO)        
         5.5     A|94:CB(GLU)        
         5.5     B|215:C(LEU)        
         5.5     A|11:C(PRO)         
         5.4     A|93:O(LEU)         
         5.4     B|184:CG(ARG)       
         5.2     B|87:CA(PRO)        
         5.1     B|86:N(ASP)         
         5.1     B|89:CA(GLU)        
         5.0     B|86:C(ASP)         
         5.0     A|90:CG(PRO)        
         5.0     B|109:CA(LEU)       
         4.9     A|86:C(ASP)         
         4.9     A|11:CA(PRO)        
         4.9     B|12:CA(LEU)        
         4.9     B|216:CA(PRO)       
         4.9     B|156:N(ASP)        
         4.9     B|122:CB(LYS)       
         4.9     B|222:C(PHE)        
         4.8     A|9:CA(ARG)         
         4.8     B|223:CB(MET)       
         4.7     A|89:CB(GLU)        
         4.7     B|156:CA(ASP)       
         4.6     A|90:CA(PRO)        
         4.6     A|93:C(LEU)         
         4.5     A|219:N(THR)        
         4.5     A|207:CG2(ILE)      
         4.5     B|104:CD1(LEU)      
         4.5     B|90:CD(PRO)        
         4.4     B|9:CA(ARG)         
         4.4     A|216:C(PRO)        
         4.4     B|18:CA(VAL)        
         4.4     B|90:C(PRO)         
         4.4     B|90:CA(PRO)        
         4.3     A|90:O(PRO)         
         4.3     B|185:O(THR)        
         4.3     B|46:CA(TYR)        
         4.3     A|46:CA(TYR)        
         4.3     A|90:C(PRO)         
         4.3     B|155:CA(TRP)       
         4.3     B|187:CD(PRO)       
         4.3     A|58:CD1(LEU)       
         4.2     B|218:N(GLU)        
         4.2     B|85:CA(ASN)        
         4.2     B|186:O(HIS)        
         4.2     B|9:O(ARG)          
         4.2     B|243:CG1(VAL)      
         4.1     A|247:CA(LEU)       
         4.1     B|104:CA(LEU)       
         4.1     B|101:CA(PRO)       
         4.1     B|111:CA(LEU)       
         4.1     A|216:CD(PRO)       
         4.0     A|84:C(VAL)         
         4.0     B|19:CD(PRO)        
         4.0     A|111:CA(LEU)       
         4.0     B|218:O(GLU)        
         4.0     B|84:C(VAL)         
         4.0     B|178:CB(GLU)       
         3.9     B|219:CB(THR)       
         3.9     A|91:O(SER)         
         3.9     B|11:C(PRO)         
         3.9     B|114:CA(LEU)       
         3.9     A|101:CA(PRO)       
         3.9     A|216:O(PRO)        
         3.9     A|58:CD2(LEU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
