 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0103       0.524      2586.37       0.548
     ANGL bond angles (degs)        6406       2.000        1.24       0.774      7683.52       1.199
     TORS split-harmonic tors       1049       0.000       22.48       1.437         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.48                  3005.02       2.865
     TRIG.onal planes (angs)         110       2.000      0.0074       0.372        30.37       0.276
     PLAN general plane (angs)       666       5.000      0.0157       0.783      2042.72       3.067
     BCORrelations (angs*2)         4718      20.000       1.574       0.269      6804.78       1.442
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5057       4.000                             30266.66
     CHIRAL (gelly semiharmon)       584       5.000                                 6.57
     SIM similarity restraint for NCS and/or TARGET                               9017.30
     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                           3.00 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         2 bond angles.  Worst is     5.5 sigs   126.95 degs B|104:CD1=CG=CD2 (LEU)

 Weighted rms      0.0103         1.239  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.400       1.338      -0.062       0.019      -3.261    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     126.954     110.500     -16.454       3.000      -5.485    B|104:CD1=CG=CD2 (LEU)
     135.056     121.700     -13.356       2.500      -5.342    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.873     111.000      11.127       2.700       4.121    A|86:N=CA=C (ASP)
     100.506     111.000      10.494       2.700       3.887    B|218:N=CA=C (GLU)
     117.470     111.000      -6.470       1.700      -3.806    B|104:CB=CG=CD1 (LEU)
     103.783     110.600       6.817       1.800       3.787    A|186:N=CA=CB (HIS)
     121.093     111.000     -10.093       2.700      -3.738    B|86:N=CA=C (ASP)
     117.330     110.300      -7.030       1.900      -3.700    A|154:N=CA=CB (THR)
     130.689     121.700      -8.989       2.500      -3.596    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     119.709     113.600      -6.109       1.700      -3.593    A|186:CA=CB=CG (HIS)
     123.365     115.300      -8.065       2.300      -3.507    B|215:CA=CB=CG (LEU)
     130.448     121.700      -8.748       2.500      -3.499    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.139     121.700      -8.439       2.500      -3.376    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.100     121.700      -8.400       2.500      -3.360    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     129.966     121.700      -8.266       2.500      -3.306    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     129.955     121.700      -8.255       2.500      -3.302    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     119.885     111.000      -8.885       2.700      -3.291    A|239:N=CA=C (ASN)
     119.860     111.000      -8.860       2.700      -3.282    B|239:N=CA=C (ASN)
     129.901     121.700      -8.201       2.500      -3.280    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     116.487     110.600      -5.887       1.800      -3.270    B|156:N=CA=CB (ASP)
     129.836     121.700      -8.136       2.500      -3.255    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     119.774     111.000      -8.774       2.700      -3.250    B|292:N=CA=C (ARG)
     102.259     111.000       8.741       2.700       3.237    B|155:N=CA=C (TRP)
     129.789     121.700      -8.089       2.500      -3.236    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     102.292     111.000       8.708       2.700       3.225    B|223:N=CA=C (MET)
     119.638     111.000      -8.638       2.700      -3.199    A|292:N=CA=C (ARG)
     120.403     112.100      -8.303       2.600      -3.194    A|87:N=CA=C (PRO)
     129.669     121.700      -7.969       2.500      -3.188    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.514     111.000      -8.514       2.700      -3.153    A|147:N=CA=C (LYS)
     102.600     111.000       8.400       2.700       3.111    A|94:N=CA=C (GLU)
     116.520     110.400      -6.120       2.000      -3.060    A|86:CB=CA=C (ASP)
     102.740     111.000       8.260       2.700       3.059    B|46:N=CA=C (TYR)
     103.389     111.600       8.211       2.700       3.041    A|45:CB=CA=C (THR)
     125.509     117.100      -8.409       2.800      -3.003    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.261      90.000      85.739      20.000       4.287    B|81:CA=CB=CG=CD1 (PHE)
       8.189      90.000      81.811      20.000       4.091    B|53:CA=CB=CG=CD1 (TRP)
       9.265      90.000      80.735      20.000       4.037    A|53:CA=CB=CG=CD1 (TRP)
    -119.859     -60.000      59.859      15.000       3.991    A|122:CB=CG=CD=CE (LYS)
    -119.522     -60.000      59.522      15.000       3.968    A|31:N=CA=CB=CG (LEU)
    -119.417     -60.000      59.417      15.000       3.961    B|223:N=CA=CB=CG (MET)
       0.617      60.000      59.383      15.000       3.959    B|215:N=CA=CB=CG (LEU)
      10.847      90.000      79.153      20.000       3.958    A|81:CA=CB=CG=CD1 (PHE)
      11.769      90.000      78.231      20.000       3.912    A|139:CA=CB=CG=CD1 (TYR)
    -118.298     -60.000      58.298      15.000       3.887    B|31:N=CA=CB=CG (LEU)
    -118.262     -60.000      58.262      15.000       3.884    A|206:CB=CG=CD=CE (LYS)
    -121.847    -180.000     -58.153      15.000      -3.877    A|60:N=CA=CB=CG (MET)
      12.543      90.000      77.457      20.000       3.873    B|139:CA=CB=CG=CD1 (TYR)
    -122.083    -180.000     -57.917      15.000      -3.861    B|242:N=CA=CB=CG2 (THR)
    -122.271    -180.000     -57.729      15.000      -3.849    B|60:N=CA=CB=CG (MET)
    -117.590     -60.000      57.590      15.000       3.839    B|206:CB=CG=CD=CE (LYS)
     117.155      60.000     -57.155      15.000      -3.810    A|22:CB=CG=CD=CE (LYS)
     123.568     180.000      56.432      15.000       3.762    A|16:CG=CD=CE=NZ (LYS)
    -124.360    -180.000     -55.640      15.000      -3.709    A|275:CA=CB=CG=CD (ARG)
    -124.412    -180.000     -55.588      15.000      -3.706    B|275:CA=CB=CG=CD (ARG)
     125.251     180.000      54.749      15.000       3.650    A|111:CA=CB=CG=CD2 (LEU)
    -125.528    -180.000     -54.472      15.000      -3.631    B|287:N=CA=CB=SG (CYS)
     125.664     180.000      54.336      15.000       3.622    B|111:CA=CB=CG=CD2 (LEU)
     114.314      60.000     -54.314      15.000      -3.621    A|58:CA=CB=CG=CD2 (LEU)
    -126.117    -180.000     -53.883      15.000      -3.592    A|287:N=CA=CB=SG (CYS)
    -126.269    -180.000     -53.731      15.000      -3.582    B|20:N=CA=CB=CG (LEU)
    -112.232     -60.000      52.232      15.000       3.482    B|208:N=CA=CB=CG (LEU)
    -128.782    -180.000     -51.218      15.000      -3.415    A|292:N=CA=CB=CG (ARG)
    -129.116    -180.000     -50.884      15.000      -3.392    B|292:N=CA=CB=CG (ARG)
    -129.691    -180.000     -50.309      15.000      -3.354    A|242:N=CA=CB=CG2 (THR)
    -110.005     -60.000      50.005      15.000       3.334    B|41:CA=CB=CG=CD2 (LEU)
    -130.278    -180.000     -49.722      15.000      -3.315    B|234:N=CA=CB=CG (LYS)
    -109.550     -60.000      49.550      15.000       3.303    A|41:CA=CB=CG=CD2 (LEU)
     -11.069     -60.000     -48.931      15.000      -3.262    B|72:N=CA=CB=CG (ARG)
     131.948     180.000      48.052      15.000       3.203    A|289:CA=CB=CG=CD2 (LEU)
     131.958     180.000      48.042      15.000       3.203    B|289:CA=CB=CG=CD2 (LEU)
    -131.978    -180.000     -48.022      15.000      -3.201    B|260:N=CA=CB=CG (MET)
    -131.982    -180.000     -48.018      15.000      -3.201    A|12:N=CA=CB=CG (LEU)
    -107.813     -60.000      47.813      15.000       3.188    A|209:N=CA=CB=CG (GLU)
     133.171     180.000      46.829      15.000       3.122    A|201:CA=CB=CG=CD (LYS)
     133.200     180.000      46.800      15.000       3.120    B|220:CA=CB=CG=SD (MET)
    -133.328    -180.000     -46.672      15.000      -3.111    A|182:CA=CB=CG=CD2 (LEU)
    -106.556     -60.000      46.556      15.000       3.104    A|122:N=CA=CB=CG (LYS)
    -133.467    -180.000     -46.533      15.000      -3.102    A|7:N=CA=CB=CG2 (THR)
     133.530     180.000      46.470      15.000       3.098    A|22:CG=CD=CE=NZ (LYS)
    -133.679    -180.000     -46.321      15.000      -3.088    B|117:N=CA=CB=CG2 (THR)
    -106.174     -60.000      46.174      15.000       3.078    B|209:N=CA=CB=CG (GLU)
    -133.834    -180.000     -46.166      15.000      -3.078    B|245:N=CA=CB=CG (GLN)
    -133.948    -180.000     -46.052      15.000      -3.070    B|182:CA=CB=CG=CD2 (LEU)
    -105.928     -60.000      45.928      15.000       3.062    B|94:N=CA=CB=CG (GLU)
    -105.315     -60.000      45.315      15.000       3.021    A|161:CA=CB=CG=CD (LYS)
     134.762     180.000      45.238      15.000       3.016    B|104:CA=CB=CG=CD2 (LEU)
    -105.177     -60.000      45.177      15.000       3.012    B|161:CA=CB=CG=CD (LYS)
      14.867      60.000      45.133      15.000       3.009    B|89:N=CA=CB=CG (GLU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.081       0.020       4.041    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
       3.134       3.870       0.736       0.200       3.678    B|215:CB(LEU)=B|216:CA(PRO)
       2.905       3.590       0.685       0.200       3.427    A|111:CA=CD1 (LEU)
       2.912       3.590       0.678       0.200       3.391    B|111:CA=CD1 (LEU)
       2.932       3.590       0.658       0.200       3.289    A|289:CA=CD1 (LEU)
       2.615       3.270       0.655       0.200       3.274    A|86:O(ASP)=A|87:C(PRO)
       2.935       3.590       0.655       0.200       3.274    B|289:CA=CD1 (LEU)
       2.938       3.590       0.652       0.200       3.262    B|31:CA=CD2 (LEU)
       2.947       3.590       0.643       0.200       3.214    A|58:CA=CD1 (LEU)
       3.242       3.870       0.628       0.200       3.141    B|186:CB(HIS)=B|187:CA(PRO)
       2.819       3.440       0.621       0.200       3.106    A|93:O(LEU)=A|94:CB(GLU)
       2.951       3.570       0.619       0.200       3.094    A|86:CA(ASP)=A|87:CD(PRO)
       2.852       3.460       0.608       0.200       3.039    B|24:O(PHE)=B|28:CD2(LEU)
       2.966       3.570       0.604       0.200       3.019    B|18:CA(VAL)=B|19:CD(PRO)
 

  Have      0 atom centres with inverted chirality and 
           11 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)
             5.22                A|21:O (ILE)         
             4.81                A|156:N (ASP)        
             4.80                A|7:O (THR)          
             4.72                B|156:N (ASP)        
             4.04                A|21:CG2 (ILE)       
             3.64                A|21:CA (ILE)        
             3.57                A|28:CG (LEU)        
             3.56                B|28:CG (LEU)        
             3.36                A|21:C (ILE)         
             3.08                A|84:CA (VAL)        
             3.08                A|169:OH (TYR)       
             3.05                B|204:O (ILE)        
             3.05                B|84:CA (VAL)        
             3.05                B|169:OH (TYR)       
 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)        
            94.93                A|154:OG1 (THR)      
            94.93                B|154:OG1 (THR)      
            94.71                A|35:CG (GLN)        
            94.71                B|35:CG (GLN)        
            90.71                B|31:CD2 (LEU)       
            90.71                A|31:CD2 (LEU)       
            90.23                B|154:CG2 (THR)      
            90.23                A|154:CG2 (THR)      
            89.37                B|260:CG (MET)       
            89.37                A|260:CG (MET)       
            88.79                A|104:CD1 (LEU)      
            88.79                B|104:CD1 (LEU)      
            88.03                B|177:OE1 (GLN)      
            88.03                A|177:OE1 (GLN)      
            88.02                A|28:CD1 (LEU)       
            88.02                B|28:CD1 (LEU)       
            86.71                B|22:CG (LYS)        
            86.71                A|22:CG (LYS)        
            86.68                B|260:CE (MET)       
            86.68                A|260:CE (MET)       
            86.56                A|104:CD2 (LEU)      
            86.56                B|104:CD2 (LEU)      
            86.20                B|177:NE2 (GLN)      
            86.20                A|177:NE2 (GLN)      
            85.62                B|26:OE2 (GLU)       
            85.62                A|26:OE2 (GLU)       
            83.08                B|230:CE (LYS)       
            83.08                A|230:CE (LYS)       
            82.77                A|28:CD2 (LEU)       
            82.77                B|28:CD2 (LEU)       
            80.87                B|26:OE1 (GLU)       
            80.87                A|26:OE1 (GLU)       
            80.29                B|116:NE2 (GLN)      
            80.29                A|116:NE2 (GLN)      
            80.24                A|31:CD1 (LEU)       
            80.24                B|31:CD1 (LEU)       
            78.05                A|35:OE1 (GLN)       
            78.05                B|35:OE1 (GLN)       
            77.85                B|116:OE1 (GLN)      
            77.85                A|116:OE1 (GLN)      
            76.12                B|230:CD (LYS)       
            76.12                A|230:CD (LYS)       
            75.91                A|9:CD (ARG)         
            75.91                B|9:CD (ARG)         
            74.97                A|9:CG (ARG)         
            74.97                B|9:CG (ARG)         
            74.55                B|120:OD2 (ASP)      
            74.55                A|120:OD2 (ASP)      
            73.23                B|35:NE2 (GLN)       
            73.23                A|35:NE2 (GLN)       
            72.01                A|230:NZ (LYS)       
            72.01                B|230:NZ (LYS)       
            72.00                A|120:OD1 (ASP)      
            72.00                B|120:OD1 (ASP)      
            67.78                B|23:CE1 (TYR)       
            67.78                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.379
         8.1     A|186:CA(HIS)       
         7.6     A|10:C(PRO)         
         7.1     B|155:C(TRP)        
         7.1     A|86:CA(ASP)        
         6.2     A|187:CA(PRO)       
         6.2     A|109:CA(LEU)       
         6.1     B|187:CA(PRO)       
         6.1     B|215:CB(LEU)       
         6.0     A|186:CB(HIS)       
         5.9     A|10:CA(PRO)        
         5.7     B|10:C(PRO)         
         5.7     A|86:O(ASP)         
         5.7     A|85:C(ASN)         
         5.7     B|215:CA(LEU)       
         5.6     A|86:N(ASP)         
         5.5     A|187:CD(PRO)       
         5.3     B|109:CA(LEU)       
         5.3     B|86:CA(ASP)        
         5.1     A|87:C(PRO)         
         5.1     B|186:CA(HIS)       
         5.0     B|10:CA(PRO)        
         5.0     A|93:O(LEU)         
         4.9     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.9     A|84:C(VAL)         
         4.8     A|11:CA(PRO)        
         4.8     B|156:CA(ASP)       
         4.8     B|104:CD1(LEU)      
         4.5     B|86:N(ASP)         
         4.5     B|46:CA(TYR)        
         4.5     A|187:N(PRO)        
         4.5     A|186:O(HIS)        
         4.5     B|186:CB(HIS)       
         4.5     A|46:CA(TYR)        
         4.4     A|93:C(LEU)         
         4.4     A|90:CD(PRO)        
         4.4     A|89:O(GLU)         
         4.4     B|20:CA(LEU)        
         4.3     A|186:C(HIS)        
         4.3     A|87:CA(PRO)        
         4.3     B|11:C(PRO)         
         4.3     A|9:CA(ARG)         
         4.2     B|12:CA(LEU)        
         4.2     B|11:CA(PRO)        
         4.2     A|86:C(ASP)         
         4.1     B|114:CA(LEU)       
         4.1     B|222:O(PHE)        
         4.1     A|89:CA(GLU)        
         4.1     B|84:C(VAL)         
         4.1     A|89:CB(GLU)        
         4.1     A|89:C(GLU)         
         4.1     A|84:CA(VAL)        
         4.1     B|46:O(TYR)         
         4.1     B|216:CA(PRO)       
         4.0     B|101:CA(PRO)       
         4.0     A|46:O(TYR)         
         4.0     A|90:N(PRO)         
         4.0     A|11:N(PRO)         
         4.0     A|81:CA(PHE)        
         4.0     B|111:CA(LEU)       
         4.0     A|154:CA(THR)       
         4.0     B|89:CA(GLU)        
         4.0     A|289:CA(LEU)       
         4.0     B|85:CA(ASN)        
         4.0     A|101:CA(PRO)       
         3.9     A|185:C(THR)        
         3.9     B|155:CA(TRP)       
         3.9     A|111:CA(LEU)       
         3.9     B|289:CA(LEU)       
         3.9     B|89:CB(GLU)        
         3.9     A|94:CB(GLU)        
         3.9     B|104:CG(LEU)       
         3.9     B|90:C(PRO)         
         3.9     A|58:CA(LEU)        
         3.9     A|292:C(ARG)        
         3.8     A|185:O(THR)        
         3.8     B|292:C(ARG)        
         3.8     A|131:CA(ASN)       
         3.8     B|87:CA(PRO)        
         3.8     B|154:CG2(THR)      
         3.8     A|90:C(PRO)         
         3.8     A|90:CA(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     B|122:N(LYS)        
         3.7     B|90:CD(PRO)        
         3.7     A|131:C(ASN)        
         3.7     B|86:C(ASP)         
         3.7     A|292:CA(ARG)       
         3.7     B|9:O(ARG)          
         3.7     A|199:CA(ASN)       
         3.7     B|199:CA(ASN)       
         3.7     B|292:CA(ARG)       
         3.7     A|100:CA(PRO)       
         3.6     B|178:CB(GLU)       
         3.6     A|99:CA(THR)        
         3.6     A|186:N(HIS)        
         3.6     A|81:CD1(PHE)       
         3.6     B|139:CD1(TYR)      
         3.6     B|218:N(GLU)        
         3.6     A|45:CA(THR)        
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
