 
 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      2588.37       0.549
     ANGL bond angles (degs)        6406       2.000        1.23       0.766      7523.41       1.174
     TORS split-harmonic tors       1049       0.000       23.09       1.475         0.00       0.000
     SINTOR sinusoidal tors         1049       2.000       23.09                  3133.37       2.987
     TRIG.onal planes (angs)         110       2.000      0.0079       0.394        34.07       0.310
     PLAN general plane (angs)       666       5.000      0.0156       0.780      2025.40       3.041
     BCORrelations (angs*2)         4718      20.000       1.570       0.268      6775.64       1.436
     CONT (bad contacts)               0       5.000                                 0.00
     IDEAL(ideal-dist contact)      5093       4.000                             30751.98
     CHIRAL (gelly semiharmon)       584       5.000                                 8.63
     SIM similarity restraint for NCS and/or TARGET                               9431.60
     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                           2.93 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   135.12 degs B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)

 Weighted rms      0.0103         1.226  (temporary rms bond and angle for autobuster to pick up!)
 
 Bond length outliers, distances in Angstroms
      Actual       Ideal       Delta       Sigma Delta/Sigma
       1.628       1.506      -0.122       0.039      -3.120    A|187:CB=CG (PRO)
 
 Bond angle outliers, angles in degrees
      Actual       Ideal       Delta       Sigma Delta/Sigma
     135.125     121.700     -13.425       2.500      -5.370    B|155:C(TRP)=B|156:N(ASP)=B|156:CA(ASP)
      99.208     111.000      11.792       2.700       4.367    A|86:N=CA=C (ASP)
      99.826     111.000      11.174       2.700       4.139    B|222:N=CA=C (PHE)
     131.692     121.700      -9.992       2.500      -3.997    A|85:C(ASN)=A|86:N(ASP)=A|86:CA(ASP)
     100.274     111.000      10.726       2.700       3.973    B|218:N=CA=C (GLU)
     121.662     110.500     -11.162       3.000      -3.721    B|104:CD1=CG=CD2 (LEU)
     130.958     121.700      -9.258       2.500      -3.703    A|291:C(PHE)=A|292:N(ARG)=A|292:CA(ARG)
     130.777     121.700      -9.077       2.500      -3.631    B|291:C(PHE)=B|292:N(ARG)=B|292:CA(ARG)
     120.756     111.000      -9.756       2.700      -3.613    B|86:N=CA=C (ASP)
     130.728     121.700      -9.028       2.500      -3.611    B|121:C(GLN)=B|122:N(LYS)=B|122:CA(LYS)
     121.249     111.600      -9.649       2.700      -3.574    B|185:CB=CA=C (THR)
     130.597     121.700      -8.897       2.500      -3.559    B|265:C(LYS)=B|266:N(THR)=B|266:CA(THR)
     135.265     127.000      -8.265       2.400      -3.444    A|186:C(HIS)=A|187:N(PRO)=A|187:CA(PRO)
     101.706     111.000       9.294       2.700       3.442    B|155:N=CA=C (TRP)
     120.217     111.000      -9.217       2.700      -3.414    A|239:N=CA=C (ASN)
     130.205     121.700      -8.505       2.500      -3.402    A|265:C(LYS)=A|266:N(THR)=A|266:CA(THR)
     120.935     112.100      -8.835       2.600      -3.398    A|87:N=CA=C (PRO)
     120.126     111.000      -9.126       2.700      -3.380    B|239:N=CA=C (ASN)
     123.067     115.300      -7.767       2.300      -3.377    B|215:CA=CB=CG (LEU)
     119.938     111.000      -8.938       2.700      -3.310    B|122:N=CA=C (LYS)
     119.216     113.600      -5.616       1.700      -3.304    A|186:CA=CB=CG (HIS)
     116.509     110.300      -6.209       1.900      -3.268    A|154:N=CA=CB (THR)
     119.797     111.000      -8.797       2.700      -3.258    A|147:N=CA=C (LYS)
     102.226     111.000       8.774       2.700       3.250    A|93:N=CA=C (LEU)
     129.820     121.700      -8.120       2.500      -3.248    B|218:C(GLU)=B|219:N(THR)=B|219:CA(THR)
     119.613     111.000      -8.613       2.700      -3.190    B|292:N=CA=C (ARG)
     118.289     111.700      -6.589       2.100      -3.138    A|87:CB=CA=C (PRO)
     119.409     111.000      -8.409       2.700      -3.114    A|292:N=CA=C (ARG)
     125.819     117.100      -8.719       2.800      -3.114    B|215:CA(LEU)=B|215:C(LEU)=B|216:N(PRO)
     116.190     110.600      -5.590       1.800      -3.106    B|156:N=CA=CB (ASP)
     120.112     113.400      -6.712       2.200      -3.051    B|178:CA=CB=CG (GLU)
     129.314     121.700      -7.614       2.500      -3.045    B|185:C(THR)=B|186:N(HIS)=B|186:CA(HIS)
     102.867     111.000       8.133       2.700       3.012    B|46:N=CA=C (TYR)
 
 Torsion angles in degrees.
      Actual       Ideal       Delta       Sigma Delta/Sigma
       3.327      90.000      86.673      20.000       4.334    B|81:CA=CB=CG=CD1 (PHE)
       8.761      90.000      81.239      20.000       4.062    B|53:CA=CB=CG=CD1 (TRP)
       8.977      90.000      81.023      20.000       4.051    A|81:CA=CB=CG=CD1 (PHE)
       9.679      90.000      80.321      20.000       4.016    A|53:CA=CB=CG=CD1 (TRP)
    -119.779     -60.000      59.779      15.000       3.985    B|60:N=CA=CB=CG (MET)
    -119.515     -60.000      59.515      15.000       3.968    A|60:N=CA=CB=CG (MET)
    -120.814    -180.000     -59.186      15.000      -3.946    B|58:CA=CB=CG=CD2 (LEU)
    -121.499    -180.000     -58.501      15.000      -3.900    A|122:N=CA=CB=CG (LYS)
     118.286      60.000     -58.286      15.000      -3.886    A|201:CG=CD=CE=NZ (LYS)
      12.538      90.000      77.462      20.000       3.873    A|139:CA=CB=CG=CD1 (TYR)
      13.198      90.000      76.802      20.000       3.840    B|139:CA=CB=CG=CD1 (TYR)
     122.491     180.000      57.509      15.000       3.834    B|223:CB=CG=SD=CE (MET)
    -122.508    -180.000     -57.492      15.000      -3.833    B|31:N=CA=CB=CG (LEU)
     122.581     180.000      57.419      15.000       3.828    B|289:CA=CB=CG=CD2 (LEU)
     122.598     180.000      57.402      15.000       3.827    A|289:CA=CB=CG=CD2 (LEU)
     117.348      60.000     -57.348      15.000      -3.823    B|201:CG=CD=CE=NZ (LYS)
    -116.765     -60.000      56.765      15.000       3.784    B|208:N=CA=CB=CG (LEU)
    -123.874    -180.000     -56.126      15.000      -3.742    B|242:N=CA=CB=CG2 (THR)
     124.668     180.000      55.332      15.000       3.689    B|220:CA=CB=CG=SD (MET)
    -124.706    -180.000     -55.294      15.000      -3.686    A|31:N=CA=CB=CG (LEU)
    -124.832    -180.000     -55.168      15.000      -3.678    B|20:N=CA=CB=CG (LEU)
    -125.174    -180.000     -54.826      15.000      -3.655    B|287:N=CA=CB=SG (CYS)
    -125.409    -180.000     -54.591      15.000      -3.639    A|93:CA=CB=CG=CD2 (LEU)
    -125.976    -180.000     -54.024      15.000      -3.602    B|94:N=CA=CB=CG (GLU)
    -126.019    -180.000     -53.981      15.000      -3.599    A|287:N=CA=CB=SG (CYS)
       6.145      60.000      53.855      15.000       3.590    B|215:N=CA=CB=CG (LEU)
     113.504      60.000     -53.504      15.000      -3.567    A|94:CA=CB=CG=CD (GLU)
    -126.595    -180.000     -53.405      15.000      -3.560    B|275:CA=CB=CG=CD (ARG)
    -126.640    -180.000     -53.360      15.000      -3.557    A|275:CA=CB=CG=CD (ARG)
    -113.311     -60.000      53.311      15.000       3.554    A|220:N=CA=CB=CG (MET)
    -112.774     -60.000      52.774      15.000       3.518    A|58:N=CA=CB=CG (LEU)
     112.673      60.000     -52.673      15.000      -3.512    A|22:CB=CG=CD=CE (LYS)
     128.017     180.000      51.983      15.000       3.466    A|111:CA=CB=CG=CD2 (LEU)
    -111.802     -60.000      51.802      15.000       3.453    A|206:CB=CG=CD=CE (LYS)
     128.319     180.000      51.681      15.000       3.445    B|111:CA=CB=CG=CD2 (LEU)
     128.619     180.000      51.381      15.000       3.425    A|16:CG=CD=CE=NZ (LYS)
    -111.220     -60.000      51.220      15.000       3.415    B|58:N=CA=CB=CG (LEU)
    -111.155     -60.000      51.155      15.000       3.410    B|206:CB=CG=CD=CE (LYS)
     128.846     180.000      51.154      15.000       3.410    B|104:CA=CB=CG=CD2 (LEU)
     130.404     180.000      49.596      15.000       3.306    A|58:CA=CB=CG=CD2 (LEU)
     109.531      60.000     -49.531      15.000      -3.302    A|122:CA=CB=CG=CD (LYS)
    -130.578    -180.000     -49.422      15.000      -3.295    B|9:N=CA=CB=CG (ARG)
    -131.691    -180.000     -48.309      15.000      -3.221    A|12:N=CA=CB=CG (LEU)
    -131.874    -180.000     -48.126      15.000      -3.208    A|186:N=CA=CB=CG (HIS)
    -131.986    -180.000     -48.014      15.000      -3.201    B|260:N=CA=CB=CG (MET)
      12.444      60.000      47.556      15.000       3.170    A|247:N=CA=CB=CG (LEU)
     -12.592     -60.000     -47.408      15.000      -3.161    B|72:N=CA=CB=CG (ARG)
    -106.771     -60.000      46.771      15.000       3.118    A|209:N=CA=CB=CG (GLU)
    -106.415     -60.000      46.415      15.000       3.094    A|122:CB=CG=CD=CE (LYS)
    -133.599    -180.000     -46.401      15.000      -3.093    B|289:N=CA=CB=CG (LEU)
    -133.599    -180.000     -46.401      15.000      -3.093    A|289:N=CA=CB=CG (LEU)
    -106.351     -60.000      46.351      15.000       3.090    B|209:N=CA=CB=CG (GLU)
    -133.658    -180.000     -46.342      15.000      -3.089    A|106:CA=CB=CG=CD (LYS)
    -134.172    -180.000     -45.828      15.000      -3.055    A|182:CA=CB=CG=CD2 (LEU)
    -134.556    -180.000     -45.444      15.000      -3.030    A|292:N=CA=CB=CG (ARG)
    -134.691    -180.000     -45.309      15.000      -3.021    B|292:N=CA=CB=CG (ARG)
 
 PLAN plane outliers, r.m.s. devia from the plane in Angs (ideal zero)
      Actual       Sigma   Act/Sigma
       0.068       0.020       3.381    A|186:C=A|186:CA=A|186:O=A|187:N=A|187:CA=A|187:CD
       0.064       0.020       3.210    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
       3.120       3.870       0.750       0.200       3.752    B|215:CB(LEU)=B|216:CA(PRO)
       2.739       3.460       0.721       0.200       3.606    B|24:O(PHE)=B|28:CD2(LEU)
       2.881       3.590       0.709       0.200       3.547    A|111:CA=CD1 (LEU)
       2.885       3.590       0.705       0.200       3.527    B|111:CA=CD1 (LEU)
       2.907       3.590       0.683       0.200       3.415    A|58:CA=CD1 (LEU)
       2.911       3.590       0.679       0.200       3.397    B|31:CA=CD2 (LEU)
       2.772       3.440       0.668       0.200       3.340    A|93:O(LEU)=A|94:CB(GLU)
       2.605       3.270       0.665       0.200       3.323    A|86:O(ASP)=A|87:C(PRO)
       2.933       3.590       0.657       0.200       3.284    A|289:CA=CD1 (LEU)
       2.938       3.590       0.652       0.200       3.262    B|289:CA=CD1 (LEU)
       2.792       3.440       0.648       0.200       3.242    A|217:O(GLU)=A|218:CB(GLU)
       2.544       3.190       0.646       0.200       3.228    A|186:O(HIS)=A|187:CD(PRO)
       2.816       3.460       0.644       0.200       3.221    A|205:OE1(GLN)=A|215:CD2(LEU)
       2.810       3.440       0.630       0.200       3.152    B|222:O(PHE)=B|223:CB(MET)
       2.641       3.270       0.629       0.200       3.147    A|185:C(THR)=A|186:O(HIS)
       2.841       3.470       0.629       0.200       3.144    B|218:O(GLU)=B|219:CB(THR)
       2.971       3.590       0.619       0.200       3.097    B|104:CA=CD1 (LEU)
       2.951       3.570       0.619       0.200       3.096    A|86:CA(ASP)=A|87:CD(PRO)
       2.923       3.540       0.617       0.200       3.085    B|122:CB=CE (LYS)
       2.836       3.440       0.604       0.200       3.021    A|89:O(GLU)=A|90:CD(PRO) symm: 1555=2675
 

  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)
             5.15                A|7:O (THR)          
             4.81                A|156:N (ASP)        
             4.71                B|156:N (ASP)        
             4.58                A|21:O (ILE)         
             4.52                A|7:C (THR)          
             3.63                A|21:CG2 (ILE)       
             3.56                A|21:CA (ILE)        
             3.42                A|21:CG1 (ILE)       
             3.08                A|21:C (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)        
            95.64                B|35:CG (GLN)        
            95.64                A|35:CG (GLN)        
            93.67                A|154:CG2 (THR)      
            93.67                B|154:CG2 (THR)      
            91.50                B|31:CD2 (LEU)       
            91.50                A|31:CD2 (LEU)       
            89.54                B|260:CG (MET)       
            89.54                A|260:CG (MET)       
            89.03                B|104:CD1 (LEU)      
            89.03                A|104:CD1 (LEU)      
            88.70                B|154:OG1 (THR)      
            88.70                A|154:OG1 (THR)      
            88.02                B|177:OE1 (GLN)      
            88.02                A|177:OE1 (GLN)      
            87.18                A|28:CD1 (LEU)       
            87.18                B|28:CD1 (LEU)       
            86.75                B|22:CG (LYS)        
            86.75                A|22:CG (LYS)        
            86.31                B|260:CE (MET)       
            86.31                A|260:CE (MET)       
            86.09                A|177:NE2 (GLN)      
            86.09                B|177:NE2 (GLN)      
            84.45                B|230:CE (LYS)       
            84.45                A|230:CE (LYS)       
            84.39                B|104:CD2 (LEU)      
            84.39                A|104:CD2 (LEU)      
            84.00                A|26:OE2 (GLU)       
            84.00                B|26:OE2 (GLU)       
            83.20                A|28:CD2 (LEU)       
            83.20                B|28:CD2 (LEU)       
            82.10                A|116:NE2 (GLN)      
            82.10                B|116:NE2 (GLN)      
            81.96                A|230:CD (LYS)       
            81.96                B|230:CD (LYS)       
            81.41                B|31:CD1 (LEU)       
            81.41                A|31:CD1 (LEU)       
            80.16                A|26:OE1 (GLU)       
            80.16                B|26:OE1 (GLU)       
            78.44                A|234:CG (LYS)       
            78.44                B|234:CG (LYS)       
            78.09                B|35:OE1 (GLN)       
            78.09                A|35:OE1 (GLN)       
            77.96                A|116:OE1 (GLN)      
            77.96                B|116:OE1 (GLN)      
            77.53                A|9:CG (ARG)         
            77.53                B|9:CG (ARG)         
            76.70                A|120:OD2 (ASP)      
            76.70                B|120:OD2 (ASP)      
            76.17                A|9:CD (ARG)         
            76.17                B|9:CD (ARG)         
            73.80                A|230:NZ (LYS)       
            73.80                B|230:NZ (LYS)       
            73.70                A|35:NE2 (GLN)       
            73.70                B|35:NE2 (GLN)       
            72.54                A|120:OD1 (ASP)      
            72.54                B|120:OD1 (ASP)      
            68.90                A|234:CD (LYS)       
            68.90                B|234:CD (LYS)       
            68.64                A|234:CE (LYS)       
            68.64                B|234:CE (LYS)       
            68.36                B|23:CE1 (TYR)       
            68.36                A|23:CE1 (TYR)       
            67.22                B|230:CG (LYS)       
            67.22                A|230:CG (LYS)       
  
 Atoms that make the largest contribution to overall function value. 
     Report the (function contribution)/(median contribution). Median=         9.380
         8.0     A|186:O(HIS)        
         7.8     A|86:CA(ASP)        
         7.5     A|10:C(PRO)         
         7.0     B|155:C(TRP)        
         6.5     B|10:C(PRO)         
         6.4     A|186:CA(HIS)       
         6.4     A|109:CA(LEU)       
         6.4     B|215:CB(LEU)       
         6.3     A|186:C(HIS)        
         6.3     A|187:CA(PRO)       
         6.1     A|86:O(ASP)         
         6.0     A|87:C(PRO)         
         6.0     A|187:CD(PRO)       
         6.0     A|86:N(ASP)         
         5.9     B|215:CA(LEU)       
         5.8     A|10:CA(PRO)        
         5.8     B|187:CA(PRO)       
         5.6     A|187:N(PRO)        
         5.5     A|85:C(ASN)         
         5.3     B|222:O(PHE)        
         5.3     B|186:CA(HIS)       
         5.3     B|10:CA(PRO)        
         5.2     B|109:CA(LEU)       
         5.2     A|93:O(LEU)         
         5.1     B|86:CA(ASP)        
         5.0     A|11:C(PRO)         
         5.0     A|187:C(PRO)        
         5.0     A|87:CA(PRO)        
         5.0     A|11:CA(PRO)        
         4.9     B|156:N(ASP)        
         4.8     B|156:CA(ASP)       
         4.8     A|90:CD(PRO)        
         4.7     A|89:O(GLU)         
         4.6     A|93:C(LEU)         
         4.6     B|104:CD1(LEU)      
         4.5     B|46:CA(TYR)        
         4.5     A|84:C(VAL)         
         4.5     A|46:CA(TYR)        
         4.4     B|11:C(PRO)         
         4.4     B|11:CA(PRO)        
         4.4     B|12:CA(LEU)        
         4.4     B|104:CA(LEU)       
         4.4     B|86:N(ASP)         
         4.4     A|89:CB(GLU)        
         4.4     A|9:CA(ARG)         
         4.3     B|28:CD2(LEU)       
         4.3     B|89:CA(GLU)        
         4.3     A|217:O(GLU)        
         4.3     A|152:O(PRO)        
         4.3     B|216:CA(PRO)       
         4.2     A|185:C(THR)        
         4.2     B|122:N(LYS)        
         4.2     B|152:O(PRO)        
         4.2     A|86:C(ASP)         
         4.2     B|20:CA(LEU)        
         4.2     B|85:CA(ASN)        
         4.1     B|24:O(PHE)         
         4.1     A|89:CA(GLU)        
         4.1     A|215:CD2(LEU)      
         4.1     A|84:CA(VAL)        
         4.1     A|11:N(PRO)         
         4.1     B|114:CA(LEU)       
         4.1     B|111:CA(LEU)       
         4.1     A|58:CA(LEU)        
         4.1     B|87:CA(PRO)        
         4.1     A|94:CB(GLU)        
         4.1     A|185:O(THR)        
         4.1     B|9:O(ARG)          
         4.1     A|111:CA(LEU)       
         4.0     B|101:CA(PRO)       
         4.0     B|155:CA(TRP)       
         4.0     B|90:C(PRO)         
         4.0     B|46:O(TYR)         
         4.0     B|222:C(PHE)        
         4.0     A|81:CA(PHE)        
         4.0     A|101:CA(PRO)       
         4.0     B|122:CB(LYS)       
         3.9     A|46:O(TYR)         
         3.9     B|84:C(VAL)         
         3.9     A|58:CD1(LEU)       
         3.9     A|218:CB(GLU)       
         3.9     A|289:CA(LEU)       
         3.9     B|90:CD(PRO)        
         3.9     A|9:O(ARG)          
         3.8     B|218:N(GLU)        
         3.8     A|131:CA(ASN)       
         3.8     A|99:CA(THR)        
         3.8     B|289:CA(LEU)       
         3.8     A|131:C(ASN)        
         3.8     A|114:CA(LEU)       
         3.8     A|154:CA(THR)       
         3.7     A|154:CB(THR)       
         3.7     A|89:C(GLU)         
         3.7     A|86:OD1(ASP)       
         3.7     B|219:CB(THR)       
         3.7     B|178:CB(GLU)       
         3.7     B|86:C(ASP)         
         3.6     A|207:CG2(ILE)      
         3.6     B|186:C(HIS)        
         3.6     B|90: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)
