 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0106       0.540      2749.47       0.583
     ANGL bond angles (degs)        6406       2.000        1.29       0.804      8282.93       1.293
     TORS split-harmonic tors       1049       0.000       23.20       1.482         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.20                  3177.35       3.029
     TRIG.onal planes (angs)         110       2.000      0.0090       0.450        44.60       0.405
     PLAN general plane (angs)       666       5.000      0.0167       0.836      2329.09       3.497
     BCORrelations (angs*2)         4718      20.000       1.607       0.274      7097.78       1.504
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5115       4.000                             32658.85
     CHIRAL (gelly semiharmon)       584       5.000                                14.82
     SIM similarity restraint for NCS and/or TARGET                               5981.12
     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                           3.10 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         3 bond angles.  Worst is     6.1 sigs    94.64 degs A|186:N=CA=C (HIS)

 Weighted rms      0.0106         1.287  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.662       1.506      -0.156       0.039      -4.000    A|187:CB=CG (PRO)
       1.667       1.495      -0.172       0.050      -3.439    B|90:CB=CG (PRO)
       1.413       1.336      -0.077       0.023      -3.345    A|185:C(THR)=A|186:N(HIS)
       1.589       1.524      -0.065       0.020      -3.235    A|187:CA=C (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
      94.635     111.000      16.365       2.700       6.061    A|186:N=CA=C (HIS)
     135.254     121.700     -13.554       2.500      -5.422    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     135.236     121.700     -13.536       2.500      -5.414    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      97.526     111.000      13.474       2.700       4.990    B|222:N=CA=C (PHE)
      97.584     111.000      13.416       2.700       4.969    B|218:N=CA=C (GLU)
     133.455     121.700     -11.755       2.500      -4.702    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
      98.534     111.000      12.466       2.700       4.617    A|86:N=CA=C (ASP)
     129.746     117.100     -12.646       2.800      -4.516    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     129.218     117.100     -12.118       2.800      -4.328    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     137.202     127.000     -10.202       2.400      -4.251    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     113.250     121.100       7.850       1.900       4.131    A|186:O(HIS)=A|186:C(HIS)=A|187:N(PRO)
     125.494     119.300      -6.194       1.500      -4.129    B|186:C(HIS)=B|187:N(PRO)=B|187:CA(PRO)
     121.886     111.000     -10.886       2.700      -4.032    B|86:N=CA=C (ASP)
     131.431     121.700      -9.731       2.500      -3.892    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     122.022     112.100      -9.922       2.600      -3.816    A|87:N=CA=C (PRO)
     131.124     121.700      -9.424       2.500      -3.770    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     100.827     111.000      10.173       2.700       3.768    B|155:N=CA=C (TRP)
     112.335     120.600       8.265       2.200       3.757    A|186:C(HIS)=A|187:N(PRO)=A|187:CD(PRO)
     131.068     121.700      -9.368       2.500      -3.747    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     116.956     110.200      -6.756       1.900      -3.556    B|215:CB=CA=C (LEU)
     130.538     121.700      -8.838       2.500      -3.535    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     101.474     111.000       9.526       2.700       3.528    A|93:N=CA=C (LEU)
     120.511     111.000      -9.511       2.700      -3.523    B|122:N=CA=C (LYS)
     121.807     113.100      -8.707       2.500      -3.483    B|88:N=CA=C (GLY)
     130.215     121.700      -8.515       2.500      -3.406    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.692     110.500     -10.192       3.000      -3.397    B|104:CD1=CG=CD2 (LEU)
     120.801     113.400      -7.401       2.200      -3.364    B|178:CA=CB=CG (GLU)
     116.637     110.600      -6.037       1.800      -3.354    A|9:N=CA=CB (ARG)
     119.941     111.000      -8.941       2.700      -3.312    A|147:N=CA=C (LYS)
     119.940     111.000      -8.940       2.700      -3.311    B|239:N=CA=C (ASN)
     119.926     111.000      -8.926       2.700      -3.306    A|239:N=CA=C (ASN)
     113.192     120.100       6.908       2.100       3.289    B|215:CA=C=O (LEU)
     116.801     110.400      -6.401       2.000      -3.201    B|217:CB=CA=C (GLU)
     116.357     110.600      -5.757       1.800      -3.198    B|89:N=CA=CB (GLU)
     116.341     110.300      -6.041       1.900      -3.179    A|154:N=CA=CB (THR)
     103.880     112.100       8.220       2.600       3.161    A|216:N=CA=C (PRO)
     119.474     111.000      -8.474       2.700      -3.139    B|147:N=CA=C (LYS)
     119.465     111.000      -8.465       2.700      -3.135    B|186:N=CA=C (HIS)
      99.176     102.600       3.424       1.100       3.112    A|187:N=CA=CB (PRO)
     129.374     121.700      -7.674       2.500      -3.069    A|218:C(GLU)=A|219:N(THR)=A|219:CA(THR)
     104.272     110.400       6.128       2.000       3.064    B|178:CB=CA=C (GLU)
     122.282     115.300      -6.982       2.300      -3.035    B|215:CA=CB=CG (LEU)
     118.167     111.800      -6.367       2.100      -3.032    B|184:CG=CD=NE (ARG)
     116.028     110.600      -5.428       1.800      -3.016    B|9:N=CA=CB (ARG)
     102.866     111.000       8.134       2.700       3.013    B|46:N=CA=C (TYR)
     116.419     110.400      -6.019       2.000      -3.009    B|146:CB=CA=C (GLU)
     118.711     113.600      -5.111       1.700      -3.006    A|186:CA=CB=CG (HIS)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       2.779      90.000      87.221      20.000       4.361    B|81:CA=CB=CG=CD1 (PHE)
       8.597      90.000      81.403      20.000       4.070    B|53:CA=CB=CG=CD1 (TRP)
       8.780      90.000      81.220      20.000       4.061    A|81:CA=CB=CG=CD1 (PHE)
       9.259      90.000      80.741      20.000       4.037    A|53:CA=CB=CG=CD1 (TRP)
     119.915      60.000     -59.915      15.000      -3.994    B|220:CA=CB=CG=SD (MET)
       0.823      60.000      59.177      15.000       3.945    B|12:CA=CB=CG=CD2 (LEU)
    -118.450     -60.000      58.450      15.000       3.897    A|230:N=CA=CB=CG (LYS)
    -121.662    -180.000     -58.338      15.000      -3.889    A|60:N=CA=CB=CG (MET)
    -118.281     -60.000      58.281      15.000       3.885    A|220:N=CA=CB=CG (MET)
      12.386      90.000      77.614      20.000       3.881    A|139:CA=CB=CG=CD1 (TYR)
      12.862      90.000      77.138      20.000       3.857    B|139:CA=CB=CG=CD1 (TYR)
    -122.371    -180.000     -57.629      15.000      -3.842    B|60:N=CA=CB=CG (MET)
    -122.601    -180.000     -57.399      15.000      -3.827    B|208:N=CA=CB=CG (LEU)
     117.175      60.000     -57.175      15.000      -3.812    B|217:CA=CB=CG=CD (GLU)
    -123.088    -180.000     -56.912      15.000      -3.794    B|287:N=CA=CB=SG (CYS)
     123.795     180.000      56.205      15.000       3.747    B|104:CA=CB=CG=CD2 (LEU)
    -124.239    -180.000     -55.761      15.000      -3.717    A|287:N=CA=CB=SG (CYS)
     124.660     180.000      55.340      15.000       3.689    A|122:CA=CB=CG=CD (LYS)
    -124.762    -180.000     -55.238      15.000      -3.683    A|106:CA=CB=CG=CD (LYS)
    -124.907    -180.000     -55.093      15.000      -3.673    B|22:CG=CD=CE=NZ (LYS)
     114.384      60.000     -54.384      15.000      -3.626    B|289:CA=CB=CG=CD2 (LEU)
     114.258      60.000     -54.258      15.000      -3.617    A|289:CA=CB=CG=CD2 (LEU)
    -113.519     -60.000      53.519      15.000       3.568    A|206:CB=CG=CD=CE (LYS)
    -113.007     -60.000      53.007      15.000       3.534    A|93:CA=CB=CG=CD2 (LEU)
    -127.148    -180.000     -52.852      15.000      -3.523    A|289:N=CA=CB=CG (LEU)
    -127.210    -180.000     -52.790      15.000      -3.519    B|242:N=CA=CB=CG2 (THR)
    -127.263    -180.000     -52.737      15.000      -3.516    B|289:N=CA=CB=CG (LEU)
    -127.403    -180.000     -52.597      15.000      -3.506    B|184:CB=CG=CD=NE (ARG)
    -112.544     -60.000      52.544      15.000       3.503    B|206:CB=CG=CD=CE (LYS)
    -127.475    -180.000     -52.525      15.000      -3.502    B|9:N=CA=CB=CG (ARG)
     111.995      60.000     -51.995      15.000      -3.466    B|154:N=CA=CB=CG2 (THR)
     128.584     180.000      51.416      15.000       3.428    A|94:CA=CB=CG=CD (GLU)
     129.028     180.000      50.972      15.000       3.398    A|111:CA=CB=CG=CD2 (LEU)
     129.058     180.000      50.942      15.000       3.396    A|16:CG=CD=CE=NZ (LYS)
    -129.330    -180.000     -50.670      15.000      -3.378    B|20:N=CA=CB=CG (LEU)
     129.771     180.000      50.229      15.000       3.349    B|111:CA=CB=CG=CD2 (LEU)
    -129.931    -180.000     -50.069      15.000      -3.338    A|275:CA=CB=CG=CD (ARG)
    -130.207    -180.000     -49.793      15.000      -3.320    B|275:CA=CB=CG=CD (ARG)
    -109.433     -60.000      49.433      15.000       3.296    A|184:CB=CG=CD=NE (ARG)
    -130.946    -180.000     -49.054      15.000      -3.270    B|58:N=CA=CB=CG (LEU)
      11.306      60.000      48.694      15.000       3.246    B|215:N=CA=CB=CG (LEU)
    -131.459    -180.000     -48.541      15.000      -3.236    A|12:N=CA=CB=CG (LEU)
    -108.347     -60.000      48.347      15.000       3.223    B|181:N=CA=CB=CG (GLU)
    -107.753     -60.000      47.753      15.000       3.184    B|31:N=CA=CB=CG (LEU)
    -132.286    -180.000     -47.714      15.000      -3.181    A|186:N=CA=CB=CG (HIS)
    -132.720    -180.000     -47.280      15.000      -3.152    B|260:N=CA=CB=CG (MET)
    -133.068    -180.000     -46.932      15.000      -3.129    B|247:CA=CB=CG=CD2 (LEU)
    -133.418    -180.000     -46.582      15.000      -3.105    A|184:N=CA=CB=CG (ARG)
    -134.019    -180.000     -45.981      15.000      -3.065    A|122:N=CA=CB=CG (LYS)
    -150.812     -90.000      60.812      20.000       3.041    A|186:CA=CB=CG=ND1 (HIS)
     105.509      60.000     -45.509      15.000      -3.034    A|234:CG=CD=CE=NZ (LYS)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.096       0.020       4.786    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
       2.327       3.270       0.943       0.200       4.714    A|185:C(THR)=A|186:O(HIS)
       3.022       3.860       0.838       0.200       4.190    A|87:CB(PRO)=A|247:CD2(LEU) symm: 1555=2675
       2.395       3.190       0.795       0.200       3.975    A|186:O(HIS)=A|187:CD(PRO)
       2.647       3.440       0.793       0.200       3.966    B|222:O(PHE)=B|223:CB(MET)
       2.729       3.520       0.791       0.200       3.957    B|184:CG=NH1 (ARG)
       3.114       3.880       0.766       0.200       3.831    B|243:CG1(VAL)=B|247:CD1(LEU)
       3.106       3.870       0.764       0.200       3.822    B|215:CB(LEU)=B|216:CA(PRO)
       3.103       3.860       0.757       0.200       3.786    A|215:CD2(LEU)=A|220:CG(MET)
       2.851       3.590       0.739       0.200       3.695    B|111:CA=CD1 (LEU)
       2.853       3.590       0.737       0.200       3.683    A|111:CA=CD1 (LEU)
       2.736       3.460       0.724       0.200       3.619    B|185:O=CG2 (THR)
       2.828       3.540       0.712       0.200       3.558    B|122:CB=CE (LYS)
       2.731       3.440       0.709       0.200       3.544    A|93:O(LEU)=A|94:CB(GLU)
       2.877       3.570       0.693       0.200       3.467    B|18:CA(VAL)=B|19:CD(PRO)
       2.857       3.550       0.693       0.200       3.465    B|86:N(ASP)=B|87:CA(PRO)
       3.128       3.820       0.692       0.200       3.462    A|215:CD2(LEU)=A|220:SD(MET)
       2.584       3.270       0.686       0.200       3.432    A|216:C(PRO)=A|217:O(GLU)
       3.165       3.840       0.675       0.200       3.376    A|89:CG(GLU)=A|90:CG(PRO) symm: 1555=2675
       2.369       3.040       0.671       0.200       3.357    A|216:O(PRO)=A|217:O(GLU)
       2.799       3.470       0.671       0.200       3.355    B|218:O(GLU)=B|219:CB(THR)
       2.936       3.590       0.654       0.200       3.270    B|31:CA=CD2 (LEU)
       2.942       3.590       0.648       0.200       3.242    A|289:CA=CD1 (LEU)
       2.396       3.040       0.644       0.200       3.218    B|185:O(THR)=B|186:O(HIS)
       2.948       3.590       0.642       0.200       3.208    B|289:CA=CD1 (LEU)
       2.628       3.270       0.642       0.200       3.208    A|86:O(ASP)=A|87:C(PRO)
       2.931       3.570       0.639       0.200       3.196    A|86:CA(ASP)=A|87:CD(PRO)
       3.248       3.880       0.632       0.200       3.158    A|41:CD2(LEU)=A|58:CD2(LEU)
       2.767       3.390       0.623       0.200       3.114    B|57:C=CG2 (ILE)
       2.968       3.590       0.622       0.200       3.108    B|12:CA=CD2 (LEU)
       2.201       2.820       0.619       0.200       3.097    A|217:O(GLU)=A|219:N(THR)
       2.973       3.590       0.617       0.200       3.086    A|31:CA=CD1 (LEU)
       2.976       3.590       0.614       0.200       3.072    B|104:CA=CD1 (LEU)
       2.311       2.920       0.609       0.200       3.045    A|186:N=O (HIS)
       2.983       3.590       0.607       0.200       3.033    A|247:CA=CD2 (LEU)
       2.985       3.590       0.605       0.200       3.026    B|208:CA=CD1 (LEU)
       2.968       3.570       0.602       0.200       3.012    B|109:CA(LEU)=B|110:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
            6 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)
             6.58                B|178:O (GLU)        
             5.52                B|207:CG1 (ILE)      
             5.26                A|183:OG (SER)       
             4.50                B|207:O (ILE)        
             4.48                A|156:N (ASP)        
             4.43                B|156:N (ASP)        
             4.41                B|207:CD1 (ILE)      
             4.18                B|178:CB (GLU)       
             4.08                A|7:O (THR)          
             4.03                A|7:C (THR)          
             3.81                A|183:CB (SER)       
             3.63                B|207:CB (ILE)       
             3.49                B|178:C (GLU)        
             3.22                B|92:CA (GLY)        
 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
            97.20                B|35:CG (GLN)        
            97.20                A|35:CG (GLN)        
            95.00                A|154:CG2 (THR)      
            95.00                B|154:CG2 (THR)      
            90.16                A|35:OE1 (GLN)       
            90.16                B|35:OE1 (GLN)       
            88.71                A|104:CD1 (LEU)      
            88.71                B|104:CD1 (LEU)      
            88.04                A|177:NE2 (GLN)      
            88.04                B|177:NE2 (GLN)      
            87.56                A|234:CD (LYS)       
            87.56                B|234:CD (LYS)       
            86.29                B|177:OE1 (GLN)      
            86.29                A|177:OE1 (GLN)      
            86.23                A|104:CD2 (LEU)      
            86.23                B|104:CD2 (LEU)      
            84.89                B|154:OG1 (THR)      
            84.89                A|154:OG1 (THR)      
            84.79                A|260:CG (MET)       
            84.79                B|260:CG (MET)       
            83.62                B|26:OE2 (GLU)       
            83.62                A|26:OE2 (GLU)       
            82.96                B|22:CG (LYS)        
            82.96                A|22:CG (LYS)        
            81.40                A|234:CG (LYS)       
            81.40                B|234:CG (LYS)       
            80.49                A|260:CE (MET)       
            80.49                B|260:CE (MET)       
            76.57                B|26:OE1 (GLU)       
            76.57                A|26:OE1 (GLU)       
            72.37                B|35:NE2 (GLN)       
            72.37                A|35:NE2 (GLN)       
            70.79                B|22:CD (LYS)        
            70.79                A|22:CD (LYS)        
            70.54                B|178:OE2 (GLU)      
            64.74                B|178:CD (GLU)       
            61.30                A|23:CE1 (TYR)       
            61.30                B|23:CE1 (TYR)       
            60.16                A|234:CE (LYS)       
            60.16                B|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.846
        14.7     A|186:O(HIS)        
        13.5     A|186:C(HIS)        
        11.1     A|217:O(GLU)        
        10.5     A|187:CD(PRO)       
        10.0     A|186:CA(HIS)       
         9.9     A|187:N(PRO)        
         8.8     A|86:CA(ASP)        
         8.7     A|185:C(THR)        
         8.3     A|215:CD2(LEU)      
         7.9     A|187:CA(PRO)       
         7.9     A|186:N(HIS)        
         7.5     A|86:N(ASP)         
         7.4     B|155:C(TRP)        
         7.2     B|186:CA(HIS)       
         7.2     B|215:CA(LEU)       
         7.1     B|222:O(PHE)        
         7.1     B|215:CB(LEU)       
         7.1     A|247:CD2(LEU)      
         6.8     B|187:CA(PRO)       
         6.8     A|10:C(PRO)         
         6.8     A|85:C(ASN)         
         6.6     B|186:C(HIS)        
         6.5     A|90:CG(PRO)        
         6.4     B|10:C(PRO)         
         6.3     A|109:CA(LEU)       
         6.2     A|89:CG(GLU)        
         6.1     A|87:CA(PRO)        
         6.1     B|86:CA(ASP)        
         6.1     A|87:CB(PRO)        
         6.0     A|86:O(ASP)         
         6.0     B|215:C(LEU)        
         5.9     B|187:N(PRO)        
         5.8     A|10:CA(PRO)        
         5.8     A|185:O(THR)        
         5.7     A|87:C(PRO)         
         5.7     B|86:N(ASP)         
         5.6     B|87:CA(PRO)        
         5.6     A|187:C(PRO)        
         5.6     B|184:CG(ARG)       
         5.5     A|93:O(LEU)         
         5.5     B|185:O(THR)        
         5.4     A|86:OD1(ASP)       
         5.4     B|10:CA(PRO)        
         5.3     A|94:CB(GLU)        
         5.2     A|90:C(PRO)         
         5.1     A|11:C(PRO)         
         5.1     B|90:CD(PRO)        
         5.1     B|223:CB(MET)       
         5.1     A|216:O(PRO)        
         5.0     A|58:CD2(LEU)       
         5.0     A|9:CA(ARG)         
         5.0     A|91:C(SER)         
         5.0     B|109:CA(LEU)       
         5.0     A|90:CA(PRO)        
         4.9     A|11:CA(PRO)        
         4.8     B|222:C(PHE)        
         4.8     B|243:CG1(VAL)      
         4.8     B|122:CB(LYS)       
         4.8     A|91:O(SER)         
         4.8     B|216:CA(PRO)       
         4.8     B|12:CA(LEU)        
         4.8     A|90:O(PRO)         
         4.7     B|156:N(ASP)        
         4.7     B|104:CD1(LEU)      
         4.6     A|93:C(LEU)         
         4.6     A|219:N(THR)        
         4.6     A|216:C(PRO)        
         4.6     A|218:C(GLU)        
         4.6     B|9:CA(ARG)         
         4.5     B|186:O(HIS)        
         4.5     B|218:N(GLU)        
         4.5     B|155:CA(TRP)       
         4.4     B|89:CA(GLU)        
         4.4     B|156:CA(ASP)       
         4.4     B|86:C(ASP)         
         4.3     B|9:O(ARG)          
         4.3     B|218:O(GLU)        
         4.3     B|90:CA(PRO)        
         4.3     B|85:CA(ASN)        
         4.3     B|186:N(HIS)        
         4.2     A|85:O(ASN)         
         4.2     A|86:C(ASP)         
         4.2     B|46:CA(TYR)        
         4.2     A|46:CA(TYR)        
         4.2     B|187:CD(PRO)       
         4.2     A|11:N(PRO)         
         4.2     B|101:CA(PRO)       
         4.1     A|216:CD(PRO)       
         4.1     A|220:SD(MET)       
         4.1     B|122:N(LYS)        
         4.1     A|84:C(VAL)         
         4.1     A|247:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|215:CA(LEU)       
         4.1     A|207:CG2(ILE)      
         4.0     B|219:CB(THR)       
         4.0     B|20:CA(LEU)        
         4.0     B|219:O(THR)        
         4.0     A|111:CA(LEU)       
         4.0     A|101:CA(PRO)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
