 
 Screen output (gelly own version)
 Geometry function summary
     term                           number     weight       rms        GooF      function     fn/numb
     ================================================================================================
     BOND bond lengths (angs)       4718       2.000      0.0102       0.521      2563.69       0.543
     ANGL bond angles (degs)        6406       2.000        1.24       0.773      7658.01       1.195
     TORS split-harmonic tors       1049       0.000       22.52       1.439         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       22.52                  3016.68       2.876
     TRIG.onal planes (angs)         110       2.000      0.0075       0.373        30.66       0.279
     PLAN general plane (angs)       666       5.000      0.0156       0.781      2032.71       3.052
     BCORrelations (angs*2)         4718      20.000       1.573       0.268      6800.61       1.441
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5061       4.000                             30293.67
     CHIRAL (gelly semiharmon)       584       5.000                                 6.94
     SIM similarity restraint for NCS and/or TARGET                               9059.63
     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                           2.97 degs - monitor only
 
 WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
 WARNING:         2 bond angles.  Worst is     5.3 sigs   134.96 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0102         1.237  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.401       1.338      -0.063       0.019      -3.303    A|89:C(GLU)=A|90:N(PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     134.958     121.700     -13.258       2.500      -5.303    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
     126.278     110.500     -15.778       3.000      -5.259    B|104:CD1=CG=CD2 (LEU)
      99.692     111.000      11.308       2.700       4.188    A|86:N=CA=C (ASP)
     100.608     111.000      10.392       2.700       3.849    B|218:N=CA=C (GLU)
     117.359     111.000      -6.359       1.700      -3.741    B|104:CB=CG=CD1 (LEU)
     120.998     111.000      -9.998       2.700      -3.703    B|86:N=CA=C (ASP)
     117.243     110.300      -6.943       1.900      -3.654    A|154:N=CA=CB (THR)
     130.716     121.700      -9.016       2.500      -3.606    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     119.679     113.600      -6.079       1.700      -3.576    A|186:CA=CB=CG (HIS)
     104.226     110.600       6.374       1.800       3.541    A|186:N=CA=CB (HIS)
     123.351     115.300      -8.051       2.300      -3.500    B|215:CA=CB=CG (LEU)
     130.276     121.700      -8.576       2.500      -3.430    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.218     121.700      -8.518       2.500      -3.407    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     130.154     121.700      -8.454       2.500      -3.381    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     130.082     121.700      -8.382       2.500      -3.353    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     130.042     121.700      -8.342       2.500      -3.337    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     119.907     111.000      -8.907       2.700      -3.299    B|239:N=CA=C (ASN)
     119.898     111.000      -8.898       2.700      -3.295    A|239:N=CA=C (ASN)
     102.171     111.000       8.829       2.700       3.270    B|155:N=CA=C (TRP)
     116.480     110.600      -5.880       1.800      -3.267    B|156:N=CA=CB (ASP)
     119.779     111.000      -8.779       2.700      -3.251    B|292:N=CA=C (ARG)
     129.811     121.700      -8.111       2.500      -3.244    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     102.293     111.000       8.707       2.700       3.225    A|94:N=CA=C (GLU)
     129.759     121.700      -8.059       2.500      -3.224    B|292:C(ARG)=B|293:N(SER)=B|293:CA(SER)
     120.463     112.100      -8.363       2.600      -3.217    A|87:N=CA=C (PRO)
     129.733     121.700      -8.033       2.500      -3.213    A|292:C(ARG)=A|293:N(SER)=A|293:CA(SER)
     102.354     111.000       8.646       2.700       3.202    B|223:N=CA=C (MET)
     129.702     121.700      -8.002       2.500      -3.201    A|217:C(GLU)=A|218:N(GLU)=A|218:CA(GLU)
     119.617     111.000      -8.617       2.700      -3.191    A|292:N=CA=C (ARG)
     119.553     111.000      -8.553       2.700      -3.168    A|147:N=CA=C (LYS)
     104.060     112.100       8.040       2.600       3.092    A|90:N=CA=C (PRO)
     120.790     113.100      -7.690       2.500      -3.076    A|88:N=CA=C (GLY)
     102.700     111.000       8.300       2.700       3.074    B|222:N=CA=C (PHE)
     116.528     110.400      -6.128       2.000      -3.064    A|86:CB=CA=C (ASP)
     102.734     111.000       8.266       2.700       3.062    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       4.525      90.000      85.475      20.000       4.274    B|81:CA=CB=CG=CD1 (PHE)
       8.052      90.000      81.948      20.000       4.097    B|53:CA=CB=CG=CD1 (TRP)
       9.342      90.000      80.658      20.000       4.033    A|53:CA=CB=CG=CD1 (TRP)
    -120.239    -180.000     -59.761      15.000      -3.984    A|31:N=CA=CB=CG (LEU)
      10.740      90.000      79.260      20.000       3.963    A|81:CA=CB=CG=CD1 (PHE)
       1.189      60.000      58.811      15.000       3.921    B|215:N=CA=CB=CG (LEU)
      11.680      90.000      78.320      20.000       3.916    A|139:CA=CB=CG=CD1 (TYR)
    -121.401    -180.000     -58.599      15.000      -3.907    A|60:N=CA=CB=CG (MET)
     118.396      60.000     -58.396      15.000      -3.893    A|22:CB=CG=CD=CE (LYS)
    -118.378     -60.000      58.378      15.000       3.892    A|122:CB=CG=CD=CE (LYS)
    -118.306     -60.000      58.306      15.000       3.887    B|31:N=CA=CB=CG (LEU)
    -121.801    -180.000     -58.199      15.000      -3.880    B|60:N=CA=CB=CG (MET)
      12.433      90.000      77.567      20.000       3.878    B|139:CA=CB=CG=CD1 (TYR)
    -122.062    -180.000     -57.938      15.000      -3.863    B|242:N=CA=CB=CG2 (THR)
    -117.742     -60.000      57.742      15.000       3.849    A|206:CB=CG=CD=CE (LYS)
    -122.807    -180.000     -57.193      15.000      -3.813    B|223:N=CA=CB=CG (MET)
    -116.920     -60.000      56.920      15.000       3.795    B|206:CB=CG=CD=CE (LYS)
     124.414     180.000      55.586      15.000       3.706    A|16:CG=CD=CE=NZ (LYS)
    -124.450    -180.000     -55.550      15.000      -3.703    A|275:CA=CB=CG=CD (ARG)
    -124.489    -180.000     -55.511      15.000      -3.701    B|275:CA=CB=CG=CD (ARG)
     125.576     180.000      54.424      15.000       3.628    A|111:CA=CB=CG=CD2 (LEU)
    -125.595    -180.000     -54.405      15.000      -3.627    B|287:N=CA=CB=SG (CYS)
    -125.853    -180.000     -54.147      15.000      -3.610    B|234:N=CA=CB=CG (LYS)
     125.935     180.000      54.065      15.000       3.604    B|111:CA=CB=CG=CD2 (LEU)
    -126.250    -180.000     -53.750      15.000      -3.583    B|20:N=CA=CB=CG (LEU)
     113.743      60.000     -53.743      15.000      -3.583    A|58:CA=CB=CG=CD2 (LEU)
    -126.316    -180.000     -53.684      15.000      -3.579    A|287:N=CA=CB=SG (CYS)
    -112.581     -60.000      52.581      15.000       3.505    B|208:N=CA=CB=CG (LEU)
    -129.249    -180.000     -50.751      15.000      -3.383    A|292:N=CA=CB=CG (ARG)
    -129.626    -180.000     -50.374      15.000      -3.358    B|292:N=CA=CB=CG (ARG)
    -109.276     -60.000      49.276      15.000       3.285    B|41:CA=CB=CG=CD2 (LEU)
     131.047     180.000      48.953      15.000       3.264    B|289:CA=CB=CG=CD2 (LEU)
     131.074     180.000      48.926      15.000       3.262    A|289:CA=CB=CG=CD2 (LEU)
     -11.159     -60.000     -48.841      15.000      -3.256    B|72:N=CA=CB=CG (ARG)
    -108.707     -60.000      48.707      15.000       3.247    A|41:CA=CB=CG=CD2 (LEU)
    -131.505    -180.000     -48.495      15.000      -3.233    A|12:N=CA=CB=CG (LEU)
    -131.888    -180.000     -48.112      15.000      -3.207    A|242:N=CA=CB=CG2 (THR)
    -108.058     -60.000      48.058      15.000       3.204    B|94:N=CA=CB=CG (GLU)
    -131.961    -180.000     -48.039      15.000      -3.203    B|260:N=CA=CB=CG (MET)
     132.327     180.000      47.673      15.000       3.178    B|220:CA=CB=CG=SD (MET)
    -107.625     -60.000      47.625      15.000       3.175    A|122:N=CA=CB=CG (LYS)
    -107.506     -60.000      47.506      15.000       3.167    A|209:N=CA=CB=CG (GLU)
    -132.980    -180.000     -47.020      15.000      -3.135    A|7:N=CA=CB=CG2 (THR)
     133.461     180.000      46.539      15.000       3.103    B|104:CA=CB=CG=CD2 (LEU)
    -133.481    -180.000     -46.519      15.000      -3.101    A|182:CA=CB=CG=CD2 (LEU)
    -133.875    -180.000     -46.125      15.000      -3.075    B|182:CA=CB=CG=CD2 (LEU)
    -133.883    -180.000     -46.117      15.000      -3.074    B|117:N=CA=CB=CG2 (THR)
    -106.108     -60.000      46.108      15.000       3.074    B|209:N=CA=CB=CG (GLU)
    -105.027     -60.000      45.027      15.000       3.002    B|161:CA=CB=CG=CD (LYS)
 
 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
       3.124       3.870       0.746       0.200       3.729    B|215:CB(LEU)=B|216:CA(PRO)
       2.901       3.590       0.689       0.200       3.443    A|111:CA=CD1 (LEU)
       2.909       3.590       0.681       0.200       3.407    B|111:CA=CD1 (LEU)
       2.931       3.590       0.659       0.200       3.295    A|289:CA=CD1 (LEU)
       2.935       3.590       0.655       0.200       3.277    B|289:CA=CD1 (LEU)
       2.620       3.270       0.650       0.200       3.252    A|86:O(ASP)=A|87:C(PRO)
       2.940       3.590       0.650       0.200       3.251    B|31:CA=CD2 (LEU)
       2.946       3.590       0.644       0.200       3.221    A|58:CA=CD1 (LEU)
       2.808       3.440       0.632       0.200       3.158    A|93:O(LEU)=A|94:CB(GLU)
       3.249       3.870       0.621       0.200       3.104    B|186:CB(HIS)=B|187:CA(PRO)
       2.956       3.570       0.614       0.200       3.069    A|86:CA(ASP)=A|87:CD(PRO)
       2.959       3.570       0.611       0.200       3.053    B|18:CA(VAL)=B|19:CD(PRO)
       2.858       3.460       0.602       0.200       3.010    B|24:O(PHE)=B|28:CD2(LEU)
 

  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)
             5.32                A|21:O (ILE)         
             5.09                A|7:O (THR)          
             4.82                A|156:N (ASP)        
             4.73                B|156:N (ASP)        
             3.81                A|21:CG2 (ILE)       
             3.57                A|21:CA (ILE)        
             3.47                A|28:CG (LEU)        
             3.45                B|28:CG (LEU)        
             3.21                A|21:C (ILE)         
             3.06                A|169:OH (TYR)       
             3.04                A|84:CA (VAL)        
             3.03                B|169:OH (TYR)       
             3.01                B|84:CA (VAL)        
 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)        
            94.98                B|154:OG1 (THR)      
            94.98                A|154:OG1 (THR)      
            94.89                B|35:CG (GLN)        
            94.89                A|35:CG (GLN)        
            90.90                A|31:CD2 (LEU)       
            90.90                B|31:CD2 (LEU)       
            90.38                B|154:CG2 (THR)      
            90.38                A|154:CG2 (THR)      
            89.38                B|260:CG (MET)       
            89.38                A|260:CG (MET)       
            88.92                A|104:CD1 (LEU)      
            88.92                B|104:CD1 (LEU)      
            88.77                A|28:CD1 (LEU)       
            88.77                B|28:CD1 (LEU)       
            88.04                B|177:OE1 (GLN)      
            88.04                A|177:OE1 (GLN)      
            86.67                B|22:CG (LYS)        
            86.67                A|22:CG (LYS)        
            86.67                A|260:CE (MET)       
            86.67                B|260:CE (MET)       
            86.56                B|104:CD2 (LEU)      
            86.56                A|104:CD2 (LEU)      
            86.16                A|177:NE2 (GLN)      
            86.16                B|177:NE2 (GLN)      
            85.55                B|26:OE2 (GLU)       
            85.55                A|26:OE2 (GLU)       
            83.42                B|230:CE (LYS)       
            83.42                A|230:CE (LYS)       
            82.33                B|28:CD2 (LEU)       
            82.33                A|28:CD2 (LEU)       
            80.65                A|26:OE1 (GLU)       
            80.65                B|26:OE1 (GLU)       
            80.36                A|31:CD1 (LEU)       
            80.36                B|31:CD1 (LEU)       
            80.25                A|116:NE2 (GLN)      
            80.25                B|116:NE2 (GLN)      
            78.24                B|35:OE1 (GLN)       
            78.24                A|35:OE1 (GLN)       
            77.94                B|116:OE1 (GLN)      
            77.94                A|116:OE1 (GLN)      
            77.44                B|230:CD (LYS)       
            77.44                A|230:CD (LYS)       
            75.68                A|9:CD (ARG)         
            75.68                B|9:CD (ARG)         
            75.01                A|9:CG (ARG)         
            75.01                B|9:CG (ARG)         
            74.47                B|120:OD2 (ASP)      
            74.47                A|120:OD2 (ASP)      
            73.09                B|35:NE2 (GLN)       
            73.09                A|35:NE2 (GLN)       
            72.41                B|230:NZ (LYS)       
            72.41                A|230:NZ (LYS)       
            72.07                A|120:OD1 (ASP)      
            72.07                B|120:OD1 (ASP)      
            67.61                B|23:CE1 (TYR)       
            67.61                A|23:CE1 (TYR)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.360
         7.9     A|186:CA(HIS)       
         7.5     A|10:C(PRO)         
         7.2     A|86:CA(ASP)        
         7.1     B|155:C(TRP)        
         6.2     A|187:CA(PRO)       
         6.2     A|109:CA(LEU)       
         6.2     B|215:CB(LEU)       
         6.1     B|187:CA(PRO)       
         5.9     B|10:C(PRO)         
         5.8     A|10:CA(PRO)        
         5.8     A|86:O(ASP)         
         5.7     B|215:CA(LEU)       
         5.7     A|85:C(ASN)         
         5.7     A|186:CB(HIS)       
         5.6     A|86:N(ASP)         
         5.5     A|187:CD(PRO)       
         5.3     B|86:CA(ASP)        
         5.2     B|109:CA(LEU)       
         5.1     A|87:C(PRO)         
         5.0     A|93:O(LEU)         
         5.0     B|10:CA(PRO)        
         5.0     B|186:CA(HIS)       
         4.9     A|11:C(PRO)         
         4.9     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.8     B|156:CA(ASP)       
         4.8     A|84:C(VAL)         
         4.7     B|104:CD1(LEU)      
         4.6     A|186:O(HIS)        
         4.6     B|86:N(ASP)         
         4.5     B|46:CA(TYR)        
         4.5     A|187:N(PRO)        
         4.5     A|46:CA(TYR)        
         4.5     A|90:CD(PRO)        
         4.5     A|93:C(LEU)         
         4.4     A|89:O(GLU)         
         4.4     A|87:CA(PRO)        
         4.4     B|186:CB(HIS)       
         4.3     A|186:C(HIS)        
         4.3     A|9:CA(ARG)         
         4.3     B|20:CA(LEU)        
         4.3     B|12:CA(LEU)        
         4.3     B|11:CA(PRO)        
         4.3     A|86:C(ASP)         
         4.2     B|222:O(PHE)        
         4.2     B|11:C(PRO)         
         4.2     A|89:CA(GLU)        
         4.2     B|216:CA(PRO)       
         4.2     A|90:N(PRO)         
         4.2     A|89:CB(GLU)        
         4.1     A|89:C(GLU)         
         4.1     B|84:C(VAL)         
         4.1     B|114:CA(LEU)       
         4.1     B|46:O(TYR)         
         4.1     A|84:CA(VAL)        
         4.1     B|101:CA(PRO)       
         4.0     A|11:N(PRO)         
         4.0     A|46:O(TYR)         
         4.0     B|111:CA(LEU)       
         4.0     A|81:CA(PHE)        
         4.0     B|89:CA(GLU)        
         4.0     B|85:CA(ASN)        
         4.0     A|94:CB(GLU)        
         4.0     A|101:CA(PRO)       
         4.0     A|289:CA(LEU)       
         4.0     A|111:CA(LEU)       
         4.0     A|154:CA(THR)       
         3.9     B|289:CA(LEU)       
         3.9     B|155:CA(TRP)       
         3.9     B|87:CA(PRO)        
         3.9     B|89:CB(GLU)        
         3.9     A|58:CA(LEU)        
         3.9     A|90:C(PRO)         
         3.9     B|90:C(PRO)         
         3.8     B|292:C(ARG)        
         3.8     A|131:CA(ASN)       
         3.8     A|292:C(ARG)        
         3.8     B|122:N(LYS)        
         3.8     A|90:CA(PRO)        
         3.8     A|114:CA(LEU)       
         3.8     A|185:C(THR)        
         3.8     B|154:CG2(THR)      
         3.8     A|292:CA(ARG)       
         3.7     A|185:O(THR)        
         3.7     A|131:C(ASN)        
         3.7     B|9:O(ARG)          
         3.7     B|90:CD(PRO)        
         3.7     B|292:CA(ARG)       
         3.7     B|86:C(ASP)         
         3.7     B|104:CA(LEU)       
         3.7     B|104:CG(LEU)       
         3.7     B|178:CB(GLU)       
         3.7     A|199:CA(ASN)       
         3.6     B|199:CA(ASN)       
         3.6     A|100:CA(PRO)       
         3.6     A|187:C(PRO)        
         3.6     A|99:CA(THR)        
         3.6     B|218:N(GLU)        
         3.6     B|122:CA(LYS)       
         3.6     A|81:CD1(PHE)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
