 
 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       0.527      2624.98       0.556
     ANGL bond angles (degs)        6406       2.000        1.23       0.770      7587.42       1.184
     TORS split-harmonic tors       1049       0.000       23.18       1.481         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.18                  3154.99       3.008
     TRIG.onal planes (angs)         110       2.000      0.0082       0.411        37.22       0.338
     PLAN general plane (angs)       666       5.000      0.0158       0.789      2075.37       3.116
     BCORrelations (angs*2)         4718      20.000       1.571       0.268      6781.91       1.437
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5085       4.000                             30936.86
     CHIRAL (gelly semiharmon)       584       5.000                                 8.32
     SIM similarity restraint for NCS and/or TARGET                               9694.85
     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                           2.96 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   135.24 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.232  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.650       1.506      -0.144       0.039      -3.695    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.237     121.700     -13.537       2.500      -5.415    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      98.970     111.000      12.030       2.700       4.455    A|86:N=CA=C (ASP)
      99.499     111.000      11.501       2.700       4.260    B|222:N=CA=C (PHE)
     132.114     121.700     -10.414       2.500      -4.166    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
      99.885     111.000      11.115       2.700       4.117    B|218:N=CA=C (GLU)
     122.094     111.600     -10.494       2.700      -3.887    B|185:CB=CA=C (THR)
     131.008     121.700      -9.308       2.500      -3.723    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.957     121.700      -9.257       2.500      -3.703    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     135.795     127.000      -8.795       2.400      -3.664    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     130.844     121.700      -9.144       2.500      -3.657    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     121.471     110.500     -10.971       3.000      -3.657    B|104:CD1=CG=CD2 (LEU)
     130.685     121.700      -8.985       2.500      -3.594    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     120.672     111.000      -9.672       2.700      -3.582    B|86:N=CA=C (ASP)
     101.509     111.000       9.491       2.700       3.515    B|155:N=CA=C (TRP)
     123.243     115.300      -7.943       2.300      -3.453    B|215:CA=CB=CG (LEU)
     130.310     121.700      -8.610       2.500      -3.444    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.289     111.000      -9.289       2.700      -3.440    A|239:N=CA=C (ASN)
     120.938     112.100      -8.838       2.600      -3.399    A|87:N=CA=C (PRO)
     120.129     111.000      -9.129       2.700      -3.381    B|239:N=CA=C (ASN)
     101.987     111.000       9.013       2.700       3.338    A|93:N=CA=C (LEU)
     119.894     111.000      -8.894       2.700      -3.294    B|122:N=CA=C (LYS)
     126.264     117.100      -9.164       2.800      -3.273    A|186:CA(HIS)=A|186:C(HIS)=A|187:N(PRO)
     119.776     111.000      -8.776       2.700      -3.250    A|147:N=CA=C (LYS)
     116.422     110.300      -6.122       1.900      -3.222    A|154:N=CA=CB (THR)
     102.302     111.000       8.698       2.700       3.221    A|186:N=CA=C (HIS)
     118.312     111.700      -6.612       2.100      -3.149    A|87:CB=CA=C (PRO)
     119.498     111.000      -8.498       2.700      -3.147    B|292:N=CA=C (ARG)
     125.835     117.100      -8.735       2.800      -3.120    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     118.892     113.600      -5.292       1.700      -3.113    A|186:CA=CB=CG (HIS)
     129.460     121.700      -7.760       2.500      -3.104    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     120.203     113.400      -6.803       2.200      -3.092    B|178:CA=CB=CG (GLU)
     119.264     111.000      -8.264       2.700      -3.061    A|292:N=CA=C (ARG)
     102.821     111.000       8.179       2.700       3.029    B|223:N=CA=C (MET)
     116.044     110.600      -5.444       1.800      -3.025    B|156:N=CA=CB (ASP)
     102.891     111.000       8.109       2.700       3.003    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.039      90.000      86.961      20.000       4.348    B|81:CA=CB=CG=CD1 (PHE)
       8.452      90.000      81.548      20.000       4.077    A|81:CA=CB=CG=CD1 (PHE)
       8.490      90.000      81.510      20.000       4.076    B|53:CA=CB=CG=CD1 (TRP)
       9.375      90.000      80.625      20.000       4.031    A|53:CA=CB=CG=CD1 (TRP)
    -119.916     -60.000      59.916      15.000       3.994    B|60:N=CA=CB=CG (MET)
     120.570     180.000      59.430      15.000       3.962    A|289:CA=CB=CG=CD2 (LEU)
    -119.389     -60.000      59.389      15.000       3.959    A|58:N=CA=CB=CG (LEU)
    -119.361     -60.000      59.361      15.000       3.957    A|60:N=CA=CB=CG (MET)
     120.719     180.000      59.281      15.000       3.952    B|289:CA=CB=CG=CD2 (LEU)
    -121.758    -180.000     -58.242      15.000      -3.883    A|93:CA=CB=CG=CD2 (LEU)
      12.559      90.000      77.441      20.000       3.872    A|139:CA=CB=CG=CD1 (TYR)
     117.995      60.000     -57.995      15.000      -3.866    A|94:CA=CB=CG=CD (GLU)
      13.189      90.000      76.811      20.000       3.841    B|139:CA=CB=CG=CD1 (TYR)
    -117.234     -60.000      57.234      15.000       3.816    B|208:N=CA=CB=CG (LEU)
    -122.964    -180.000     -57.036      15.000      -3.802    B|31:N=CA=CB=CG (LEU)
    -116.732     -60.000      56.732      15.000       3.782    A|220:N=CA=CB=CG (MET)
     123.324     180.000      56.676      15.000       3.778    B|220:CA=CB=CG=SD (MET)
     116.011      60.000     -56.011      15.000      -3.734    A|22:CB=CG=CD=CE (LYS)
    -124.008    -180.000     -55.992      15.000      -3.733    A|31:N=CA=CB=CG (LEU)
    -124.364    -180.000     -55.636      15.000      -3.709    B|20:N=CA=CB=CG (LEU)
    -124.477    -180.000     -55.523      15.000      -3.702    A|122:N=CA=CB=CG (LYS)
    -124.674    -180.000     -55.326      15.000      -3.688    B|287:N=CA=CB=SG (CYS)
    -124.876    -180.000     -55.124      15.000      -3.675    B|242:N=CA=CB=CG2 (THR)
    -115.069     -60.000      55.069      15.000       3.671    B|58:N=CA=CB=CG (LEU)
    -125.485    -180.000     -54.515      15.000      -3.634    A|287:N=CA=CB=SG (CYS)
     114.467      60.000     -54.467      15.000      -3.631    A|201:CG=CD=CE=NZ (LYS)
     126.626     180.000      53.374      15.000       3.558    B|223:CB=CG=SD=CE (MET)
     113.164      60.000     -53.164      15.000      -3.544    A|122:CA=CB=CG=CD (LYS)
       6.903      60.000      53.097      15.000       3.540    B|215:N=CA=CB=CG (LEU)
     127.108     180.000      52.892      15.000       3.526    B|104:CA=CB=CG=CD2 (LEU)
    -127.273    -180.000     -52.727      15.000      -3.515    B|275:CA=CB=CG=CD (ARG)
    -127.276    -180.000     -52.724      15.000      -3.515    A|275:CA=CB=CG=CD (ARG)
     112.665      60.000     -52.665      15.000      -3.511    B|201:CG=CD=CE=NZ (LYS)
     128.174     180.000      51.826      15.000       3.455    A|16:CG=CD=CE=NZ (LYS)
     128.340     180.000      51.660      15.000       3.444    A|111:CA=CB=CG=CD2 (LEU)
    -128.724    -180.000     -51.276      15.000      -3.418    B|9:N=CA=CB=CG (ARG)
     128.875     180.000      51.125      15.000       3.408    B|111:CA=CB=CG=CD2 (LEU)
    -129.130    -180.000     -50.870      15.000      -3.391    B|58:CA=CB=CG=CD2 (LEU)
    -110.751     -60.000      50.751      15.000       3.383    A|206:CB=CG=CD=CE (LYS)
    -110.421     -60.000      50.421      15.000       3.361    B|206:CB=CG=CD=CE (LYS)
    -129.818    -180.000     -50.182      15.000      -3.345    B|94:N=CA=CB=CG (GLU)
    -131.618    -180.000     -48.382      15.000      -3.225    A|12:N=CA=CB=CG (LEU)
    -131.751    -180.000     -48.249      15.000      -3.217    A|106:CA=CB=CG=CD (LYS)
    -131.891    -180.000     -48.109      15.000      -3.207    A|186:N=CA=CB=CG (HIS)
      12.023      60.000      47.977      15.000       3.198    B|247:N=CA=CB=CG (LEU)
    -132.132    -180.000     -47.868      15.000      -3.191    A|289:N=CA=CB=CG (LEU)
    -132.296    -180.000     -47.704      15.000      -3.180    B|260:N=CA=CB=CG (MET)
    -132.349    -180.000     -47.651      15.000      -3.177    B|289:N=CA=CB=CG (LEU)
     106.620      60.000     -46.620      15.000      -3.108    B|154:N=CA=CB=CG2 (THR)
    -106.392     -60.000      46.392      15.000       3.093    A|209:N=CA=CB=CG (GLU)
    -106.129     -60.000      46.129      15.000       3.075    B|209:N=CA=CB=CG (GLU)
     -13.889     -60.000     -46.111      15.000      -3.074    B|72:N=CA=CB=CG (ARG)
      13.992      60.000      46.008      15.000       3.067    A|247:N=CA=CB=CG (LEU)
    -134.979    -180.000     -45.021      15.000      -3.001    A|182:CA=CB=CG=CD2 (LEU)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.071       0.020       3.555    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.061       0.020       3.071    A|86:C=A|86:CA=A|86:O=A|87:N=A|87:CA=A|87:CD
 
 Ideal-contact distance outliers, distances in Angstroms
      Actual    ContactD       Delta       Sigma Delta/Sigma
       3.108       3.870       0.762       0.200       3.809    B|215:CB(LEU)=B|216:CA(PRO)
       2.542       3.270       0.728       0.200       3.639    A|185:C(THR)=A|186:O(HIS)
       2.877       3.590       0.713       0.200       3.565    A|111:CA=CD1 (LEU)
       2.881       3.590       0.709       0.200       3.544    B|111:CA=CD1 (LEU)
       2.496       3.190       0.694       0.200       3.471    A|186:O(HIS)=A|187:CD(PRO)
       2.581       3.270       0.689       0.200       3.443    A|86:O(ASP)=A|87:C(PRO)
       2.786       3.460       0.674       0.200       3.371    B|24:O(PHE)=B|28:CD2(LEU)
       2.769       3.440       0.671       0.200       3.356    A|93:O(LEU)=A|94:CB(GLU)
       2.771       3.440       0.669       0.200       3.347    B|222:O(PHE)=B|223:CB(MET)
       2.926       3.590       0.664       0.200       3.318    A|58:CA=CD1 (LEU)
       2.933       3.590       0.657       0.200       3.286    B|31:CA=CD2 (LEU)
       2.938       3.590       0.652       0.200       3.261    A|289:CA=CD1 (LEU)
       2.943       3.590       0.647       0.200       3.234    B|289:CA=CD1 (LEU)
       2.833       3.470       0.637       0.200       3.183    B|218:O(GLU)=B|219:CB(THR)
       2.906       3.540       0.634       0.200       3.169    B|122:CB=CE (LYS)
       2.948       3.570       0.622       0.200       3.111    A|86:CA(ASP)=A|87:CD(PRO)
       2.972       3.590       0.618       0.200       3.090    B|104:CA=CD1 (LEU)
 

  Have      0 atom centres with inverted chirality and 
           10 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)
             4.93                A|7:O (THR)          
             4.77                A|156:N (ASP)        
             4.67                B|156:N (ASP)        
             4.62                A|7:C (THR)          
             4.56                A|21:O (ILE)         
             4.01                A|204:CD1 (ILE)      
             3.98                B|204:CD1 (ILE)      
             3.64                A|21:CG2 (ILE)       
             3.52                A|21:CA (ILE)        
             3.02                A|21:CG1 (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)        
            95.92                A|35:CG (GLN)        
            95.92                B|35:CG (GLN)        
            93.86                B|154:CG2 (THR)      
            93.86                A|154:CG2 (THR)      
            92.10                A|31:CD2 (LEU)       
            92.10                B|31:CD2 (LEU)       
            89.69                A|260:CG (MET)       
            89.69                B|260:CG (MET)       
            89.44                A|28:CD1 (LEU)       
            89.44                B|28:CD1 (LEU)       
            88.92                A|104:CD1 (LEU)      
            88.92                B|104:CD1 (LEU)      
            87.94                A|177:OE1 (GLN)      
            87.94                B|177:OE1 (GLN)      
            86.70                A|154:OG1 (THR)      
            86.70                B|154:OG1 (THR)      
            86.59                A|260:CE (MET)       
            86.59                B|260:CE (MET)       
            86.33                B|22:CG (LYS)        
            86.33                A|22:CG (LYS)        
            86.00                B|177:NE2 (GLN)      
            86.00                A|177:NE2 (GLN)      
            85.07                B|104:CD2 (LEU)      
            85.07                A|104:CD2 (LEU)      
            84.88                A|230:CE (LYS)       
            84.88                B|230:CE (LYS)       
            83.70                A|26:OE2 (GLU)       
            83.70                B|26:OE2 (GLU)       
            82.59                B|28:CD2 (LEU)       
            82.59                A|28:CD2 (LEU)       
            82.26                B|31:CD1 (LEU)       
            82.26                A|31:CD1 (LEU)       
            82.19                A|230:CD (LYS)       
            82.19                B|230:CD (LYS)       
            81.44                B|116:NE2 (GLN)      
            81.44                A|116:NE2 (GLN)      
            80.77                B|234:CG (LYS)       
            80.77                A|234:CG (LYS)       
            79.87                A|26:OE1 (GLU)       
            79.87                B|26:OE1 (GLU)       
            79.01                A|116:OE1 (GLN)      
            79.01                B|116:OE1 (GLN)      
            78.30                B|35:OE1 (GLN)       
            78.30                A|35:OE1 (GLN)       
            77.86                B|9:CG (ARG)         
            77.86                A|9:CG (ARG)         
            76.32                A|120:OD2 (ASP)      
            76.32                B|120:OD2 (ASP)      
            75.73                B|9:CD (ARG)         
            75.73                A|9:CD (ARG)         
            74.24                A|230:NZ (LYS)       
            74.24                B|230:NZ (LYS)       
            73.96                A|234:CD (LYS)       
            73.96                B|234:CD (LYS)       
            73.86                B|35:NE2 (GLN)       
            73.86                A|35:NE2 (GLN)       
            73.13                A|120:OD1 (ASP)      
            73.13                B|120:OD1 (ASP)      
            69.50                B|230:CG (LYS)       
            69.50                A|230:CG (LYS)       
            68.61                B|23:CE1 (TYR)       
            68.61                A|23:CE1 (TYR)       
            67.04                B|234:CE (LYS)       
            67.04                A|234:CE (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.398
         9.9     A|186:O(HIS)        
         7.9     A|86:CA(ASP)        
         7.7     A|186:C(HIS)        
         7.6     A|10:C(PRO)         
         7.1     B|155:C(TRP)        
         6.9     A|186:CA(HIS)       
         6.7     A|187:CD(PRO)       
         6.7     B|215:CB(LEU)       
         6.6     A|87:C(PRO)         
         6.5     B|10:C(PRO)         
         6.5     A|187:N(PRO)        
         6.4     A|109:CA(LEU)       
         6.4     A|187:CA(PRO)       
         6.2     A|86:O(ASP)         
         6.2     A|86:N(ASP)         
         5.8     B|187:CA(PRO)       
         5.8     B|215:CA(LEU)       
         5.7     B|222:O(PHE)        
         5.7     A|10:CA(PRO)        
         5.7     A|85:C(ASN)         
         5.5     B|186:CA(HIS)       
         5.5     B|10:CA(PRO)        
         5.3     A|185:C(THR)        
         5.3     A|87:CA(PRO)        
         5.3     B|86:CA(ASP)        
         5.2     A|93:O(LEU)         
         5.2     B|109:CA(LEU)       
         5.1     A|187:C(PRO)        
         5.0     A|11:C(PRO)         
         4.9     B|156:N(ASP)        
         4.8     A|11:CA(PRO)        
         4.8     A|217:O(GLU)        
         4.8     B|156:CA(ASP)       
         4.7     B|104:CD1(LEU)      
         4.6     B|12:CA(LEU)        
         4.6     A|185:O(THR)        
         4.5     A|93:C(LEU)         
         4.5     B|46:CA(TYR)        
         4.5     A|46:CA(TYR)        
         4.5     A|84:C(VAL)         
         4.4     A|9:CA(ARG)         
         4.4     B|86:N(ASP)         
         4.4     A|89:O(GLU)         
         4.4     B|11:CA(PRO)        
         4.4     B|85:CA(ASN)        
         4.3     B|89:CA(GLU)        
         4.3     B|186:C(HIS)        
         4.3     A|86:OD1(ASP)       
         4.3     A|58:CD1(LEU)       
         4.3     B|104:CA(LEU)       
         4.3     B|11:C(PRO)         
         4.3     A|89:CB(GLU)        
         4.3     A|94:CB(GLU)        
         4.2     B|216:CA(PRO)       
         4.2     B|20:CA(LEU)        
         4.2     B|122:N(LYS)        
         4.2     A|152:O(PRO)        
         4.2     A|186:N(HIS)        
         4.1     A|11:N(PRO)         
         4.1     B|222:C(PHE)        
         4.1     B|122:CB(LYS)       
         4.1     A|215:CD2(LEU)      
         4.1     A|84:CA(VAL)        
         4.1     B|111:CA(LEU)       
         4.1     B|155:CA(TRP)       
         4.1     A|90:CD(PRO)        
         4.1     A|207:CG2(ILE)      
         4.1     B|152:O(PRO)        
         4.1     B|114:CA(LEU)       
         4.1     A|86:C(ASP)         
         4.1     A|111:CA(LEU)       
         4.1     B|9:O(ARG)          
         4.1     B|101:CA(PRO)       
         4.0     A|101:CA(PRO)       
         4.0     A|58:CA(LEU)        
         4.0     B|90:CD(PRO)        
         4.0     B|46:O(TYR)         
         4.0     B|223:CB(MET)       
         4.0     A|9:O(ARG)          
         4.0     B|187:N(PRO)        
         3.9     A|81:CA(PHE)        
         3.9     B|218:N(GLU)        
         3.9     A|46:O(TYR)         
         3.9     B|90:C(PRO)         
         3.9     A|289:CA(LEU)       
         3.9     B|86:C(ASP)         
         3.8     A|89:CA(GLU)        
         3.8     B|87:CA(PRO)        
         3.8     A|131:CA(ASN)       
         3.8     B|84:C(VAL)         
         3.8     B|28:CD2(LEU)       
         3.8     B|9:CA(ARG)         
         3.8     A|131:C(ASN)        
         3.8     A|114:CA(LEU)       
         3.8     A|154:CB(THR)       
         3.8     B|289:CA(LEU)       
         3.8     A|154:CA(THR)       
         3.7     B|215:C(LEU)        
         3.7     B|219:CB(THR)       
         3.7     B|178:CB(GLU)       
 
 (maximum number of reports in this screen output set to     100)
 (delta/sigma cutoff in this screen output is set to     3.000)
